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 3i6w_1_B DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLGXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFGH SKILGETSLM RXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.329 177.300 0.048 0.000 1.155 92 P CA 0.000 63.117 63.100 0.029 0.000 0.800 92 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 93 W N 1.648 122.961 121.300 0.021 0.000 2.942 93 W HA 0.647 5.325 4.660 0.030 0.000 0.263 93 W C -0.450 176.068 176.519 -0.001 0.000 1.296 93 W CA 0.388 57.738 57.345 0.009 0.000 1.504 93 W CB -0.103 29.369 29.460 0.021 0.000 1.096 93 W HN 0.449 nan 8.180 nan 0.000 0.639 94 A N 1.328 123.840 122.820 -0.514 0.000 2.574 94 A HA 0.722 5.061 4.320 0.032 0.000 0.297 94 A C -1.177 176.119 177.584 -0.480 0.000 1.062 94 A CA -0.982 50.712 52.037 -0.571 0.000 0.686 94 A CB 1.438 19.979 19.000 -0.765 0.000 1.285 94 A HN 0.118 nan 8.150 nan 0.000 0.403 95 R N 0.809 121.102 120.500 -0.346 0.000 2.514 95 R HA 0.663 5.022 4.340 0.032 0.000 0.301 95 R C -1.371 174.883 176.300 -0.077 0.000 0.962 95 R CA -0.559 55.465 56.100 -0.127 0.000 0.882 95 R CB 1.682 32.073 30.300 0.153 0.000 1.143 95 R HN 0.647 nan 8.270 nan 0.000 0.452 96 L N 2.774 123.944 121.223 -0.088 0.000 2.305 96 L HA 0.398 4.757 4.340 0.032 0.000 0.284 96 L C -0.735 176.198 176.870 0.104 0.000 1.013 96 L CA -0.530 54.274 54.840 -0.059 0.000 0.819 96 L CB 1.505 43.309 42.059 -0.425 0.000 1.227 96 L HN 0.458 nan 8.230 nan 0.000 0.417 97 W N 3.905 125.310 121.300 0.174 0.000 2.294 97 W HA 0.516 5.194 4.660 0.031 0.000 0.314 97 W C -0.015 176.703 176.519 0.331 0.000 1.044 97 W CA -0.907 56.584 57.345 0.243 0.000 1.284 97 W CB 1.773 31.386 29.460 0.256 0.000 1.231 97 W HN 0.525 nan 8.180 nan 0.000 0.419 98 A N 4.875 127.932 122.820 0.396 0.000 2.498 98 A HA 0.239 4.578 4.320 0.032 0.000 0.239 98 A C 0.210 177.938 177.584 0.240 0.000 1.068 98 A CA 0.394 52.625 52.037 0.323 0.000 0.766 98 A CB 0.670 19.871 19.000 0.334 0.000 1.003 98 A HN 0.798 nan 8.150 nan 0.000 0.497 99 L N 0.553 121.812 121.223 0.060 0.000 2.966 99 L HA 0.216 4.575 4.340 0.032 0.000 0.262 99 L C 0.551 177.454 176.870 0.056 0.000 1.165 99 L CA 0.301 55.183 54.840 0.070 0.000 0.978 99 L CB 0.090 42.153 42.059 0.005 0.000 1.337 99 L HN 0.775 nan 8.230 nan 0.000 0.563 100 Q N -0.953 118.905 119.800 0.096 0.000 2.421 100 Q HA 0.200 4.559 4.340 0.032 0.000 0.280 100 Q C -0.401 175.734 176.000 0.224 0.000 1.085 100 Q CA -0.725 55.179 55.803 0.169 0.000 0.807 100 Q CB 2.426 31.302 28.738 0.231 0.000 1.405 100 Q HN -0.078 nan 8.270 nan 0.000 0.419 101 D N 0.906 121.392 120.400 0.144 0.000 2.104 101 D HA -0.157 4.502 4.640 0.032 0.000 0.194 101 D C 1.726 178.067 176.300 0.068 0.000 0.994 101 D CA 1.833 55.892 54.000 0.097 0.000 0.830 101 D CB -0.187 40.646 40.800 0.055 0.000 0.959 101 D HN 0.798 nan 8.370 nan 0.000 0.452 102 G N -0.718 108.079 108.800 -0.006 0.000 2.479 102 G HA2 -0.158 3.821 3.960 0.032 0.000 0.220 102 G HA3 -0.158 3.821 3.960 0.032 0.000 0.220 102 G C 0.189 174.929 174.900 -0.267 0.000 1.115 102 G CA 0.325 45.300 45.100 -0.209 0.000 0.757 102 G HN 0.149 nan 8.290 nan 0.000 0.560 103 F N 0.414 120.425 119.950 0.101 0.000 2.397 103 F HA 0.670 5.217 4.527 0.033 0.000 0.331 103 F C 0.556 176.503 175.800 0.246 0.000 1.090 103 F CA -0.928 57.206 58.000 0.224 0.000 1.065 103 F CB 1.764 40.827 39.000 0.105 0.000 1.184 103 F HN 0.088 nan 8.300 nan 0.000 0.499 104 A N 2.394 125.546 122.820 0.554 0.000 2.311 104 A HA 0.504 4.843 4.320 0.032 0.000 0.334 104 A C -0.484 177.354 177.584 0.423 0.000 1.139 104 A CA -0.920 51.318 52.037 0.334 0.000 0.830 104 A CB 0.512 19.605 19.000 0.156 0.000 1.234 104 A HN 0.886 nan 8.150 nan 0.000 0.483 105 N N -0.764 118.009 118.700 0.121 0.000 2.453 105 N HA 0.385 5.144 4.740 0.032 0.000 0.253 105 N C -0.891 174.622 175.510 0.004 0.000 1.252 105 N CA -0.042 52.978 53.050 -0.050 0.000 0.917 105 N CB 0.639 38.849 38.487 -0.463 0.000 1.117 105 N HN 0.496 nan 8.380 nan 0.000 0.442 106 L N 0.815 121.981 121.223 -0.095 0.000 2.409 106 L HA 0.313 4.672 4.340 0.032 0.000 0.272 106 L C -0.937 175.780 176.870 -0.255 0.000 0.980 106 L CA -0.448 54.308 54.840 -0.141 0.000 0.826 106 L CB 1.682 43.657 42.059 -0.141 0.000 1.268 106 L HN 0.455 nan 8.230 nan 0.000 0.407 107 E N 3.857 123.910 120.200 -0.246 0.000 2.167 107 E HA 0.252 4.621 4.350 0.032 0.000 0.284 107 E C -1.122 175.256 176.600 -0.370 0.000 1.016 107 E CA -0.407 55.837 56.400 -0.259 0.000 0.817 107 E CB 1.158 30.763 29.700 -0.158 0.000 1.080 107 E HN 0.602 nan 8.360 nan 0.000 0.397 108 C N 4.096 123.085 119.300 -0.519 0.000 2.225 108 C HA 0.201 4.680 4.460 0.032 0.000 0.328 108 C C 1.641 176.369 174.990 -0.436 0.000 1.187 108 C CA -0.516 58.111 59.018 -0.652 0.000 1.665 108 C CB -0.620 26.404 27.740 -1.193 0.000 2.253 108 C HN 0.612 nan 8.230 nan 0.000 0.497 109 V N 2.064 122.072 119.914 0.156 0.000 3.151 109 V HA 0.086 4.225 4.120 0.032 0.000 0.241 109 V C 1.208 177.629 176.094 0.544 0.000 1.173 109 V CA 0.582 63.064 62.300 0.302 0.000 1.154 109 V CB -0.478 31.458 31.823 0.188 0.000 0.898 109 V HN 0.770 nan 8.190 nan 0.000 0.473 110 N N 1.090 120.111 118.700 0.535 0.000 2.424 110 N HA 0.047 4.806 4.740 0.032 0.000 0.257 110 N C 0.428 176.188 175.510 0.416 0.000 1.250 110 N CA 0.103 53.304 53.050 0.252 0.000 0.946 110 N CB 1.292 39.666 38.487 -0.188 0.000 1.175 110 N HN 0.093 nan 8.380 nan 0.000 0.477 111 D N -0.297 120.201 120.400 0.162 0.000 2.312 111 D HA -0.018 4.641 4.640 0.032 0.000 0.211 111 D C -0.176 176.244 176.300 0.200 0.000 0.964 111 D CA 1.056 55.138 54.000 0.138 0.000 0.877 111 D CB 0.168 40.999 40.800 0.051 0.000 0.924 111 D HN 0.421 nan 8.370 nan 0.000 0.515 112 N N -0.480 118.239 118.700 0.032 0.000 2.308 112 N HA 0.097 4.856 4.740 0.032 0.000 0.283 112 N C -1.955 173.389 175.510 -0.278 0.000 1.105 112 N CA -0.289 52.779 53.050 0.030 0.000 0.840 112 N CB 1.374 39.839 38.487 -0.036 0.000 1.633 112 N HN -0.227 nan 8.380 nan 0.000 0.476 113 Y N 0.978 121.367 120.300 0.148 0.000 2.354 113 Y HA 0.368 4.936 4.550 0.031 0.000 0.330 113 Y C -0.871 174.999 175.900 -0.051 0.000 1.011 113 Y CA -0.739 57.384 58.100 0.038 0.000 1.099 113 Y CB 1.279 39.773 38.460 0.056 0.000 1.179 113 Y HN 0.404 nan 8.280 nan 0.000 0.442 114 W N 3.930 125.227 121.300 -0.006 0.000 2.376 114 W HA 0.610 5.290 4.660 0.034 0.000 0.322 114 W C -1.139 175.180 176.519 -0.333 0.000 1.160 114 W CA -0.414 56.904 57.345 -0.046 0.000 1.218 114 W CB 0.851 30.264 29.460 -0.078 0.000 1.205 114 W HN 0.262 nan 8.180 nan 0.000 0.559 115 F N 2.127 122.009 119.950 -0.112 0.000 2.520 115 F HA 0.844 5.389 4.527 0.031 0.000 0.322 115 F C 0.750 176.297 175.800 -0.422 0.000 1.103 115 F CA -1.002 56.747 58.000 -0.418 0.000 0.926 115 F CB 1.774 40.206 39.000 -0.946 0.000 1.154 115 F HN 0.465 nan 8.300 nan 0.000 0.453 116 G N 1.945 110.270 108.800 -0.791 0.000 2.341 116 G HA2 0.152 4.131 3.960 0.032 0.000 0.293 116 G HA3 0.152 4.131 3.960 0.032 0.000 0.293 116 G C -0.313 174.301 174.900 -0.476 0.000 1.298 116 G CA -1.051 43.720 45.100 -0.549 0.000 0.868 116 G HN 0.493 nan 8.290 nan 0.000 0.540 117 R N -0.549 119.949 120.500 -0.004 0.000 2.240 117 R HA 0.098 4.457 4.340 0.032 0.000 0.203 117 R C 0.264 176.604 176.300 0.066 0.000 1.011 117 R CA 0.200 56.381 56.100 0.135 0.000 1.007 117 R CB 0.074 30.479 30.300 0.175 0.000 0.911 117 R HN 0.473 nan 8.270 nan 0.000 0.468 118 D N 1.536 121.935 120.400 -0.002 0.000 2.458 118 D HA -0.037 4.622 4.640 0.032 0.000 0.243 118 D C 0.805 177.077 176.300 -0.046 0.000 1.146 118 D CA 0.299 54.280 54.000 -0.032 0.000 0.877 118 D CB 0.925 41.673 40.800 -0.085 0.000 1.176 118 D HN -0.190 nan 8.370 nan 0.000 0.461 119 K N 1.738 122.120 120.400 -0.029 0.000 2.281 119 K HA -0.106 4.233 4.320 0.032 0.000 0.203 119 K C 1.663 178.230 176.600 -0.054 0.000 1.046 119 K CA 0.837 57.106 56.287 -0.030 0.000 0.938 119 K CB -0.306 32.184 32.500 -0.018 0.000 0.737 119 K HN 0.496 nan 8.250 nan 0.000 0.458 120 S N -0.123 115.529 115.700 -0.080 0.000 2.527 120 S HA -0.013 4.476 4.470 0.032 0.000 0.222 120 S C 1.146 175.686 174.600 -0.100 0.000 0.985 120 S CA -0.340 57.802 58.200 -0.097 0.000 0.921 120 S CB -0.478 62.643 63.200 -0.133 0.000 0.772 120 S HN 0.142 nan 8.310 nan 0.000 0.529 121 C N 3.073 122.313 119.300 -0.100 0.000 2.642 121 C HA 0.260 4.739 4.460 0.032 0.000 0.420 121 C C 1.845 176.808 174.990 -0.046 0.000 1.349 121 C CA -0.270 58.712 59.018 -0.060 0.000 1.821 121 C CB 0.002 27.681 27.740 -0.101 0.000 2.637 121 C HN 0.566 nan 8.230 nan 0.000 0.605 122 E N 0.589 120.792 120.200 0.005 0.000 2.110 122 E HA -0.143 4.226 4.350 0.032 0.000 0.193 122 E C 0.116 176.690 176.600 -0.043 0.000 0.988 122 E CA 1.251 57.662 56.400 0.018 0.000 0.804 122 E CB -0.017 29.756 29.700 0.123 0.000 0.745 122 E HN 0.779 nan 8.360 nan 0.000 0.458 123 Y N 0.222 120.318 120.300 -0.341 0.000 2.491 123 Y HA 0.282 4.852 4.550 0.032 0.000 0.334 123 Y C -0.928 174.803 175.900 -0.283 0.000 0.969 123 Y CA -1.172 56.713 58.100 -0.359 0.000 1.241 123 Y CB 0.691 38.678 38.460 -0.788 0.000 1.105 123 Y HN -0.031 nan 8.280 nan 0.000 0.503 124 C N 6.646 125.837 119.300 -0.181 0.000 2.350 124 C HA 0.319 4.798 4.460 0.032 0.000 0.348 124 C C 1.147 176.194 174.990 0.095 0.000 1.260 124 C CA -0.506 58.450 59.018 -0.105 0.000 1.966 124 C CB -0.602 27.100 27.740 -0.063 0.000 2.380 124 C HN 1.025 nan 8.230 nan 0.000 0.535 125 F N 2.114 122.201 119.950 0.228 0.000 2.780 125 F HA 0.015 4.560 4.527 0.031 0.000 0.299 125 F C 2.168 178.129 175.800 0.268 0.000 1.146 125 F CA 0.072 58.238 58.000 0.278 0.000 1.428 125 F CB 0.077 39.299 39.000 0.370 0.000 1.115 125 F HN 0.703 nan 8.300 nan 0.000 0.583 126 D N 0.777 121.383 120.400 0.343 0.000 2.411 126 D HA -0.179 4.480 4.640 0.032 0.000 0.226 126 D C 0.199 176.545 176.300 0.077 0.000 0.988 126 D CA 0.398 54.541 54.000 0.238 0.000 0.938 126 D CB -0.627 40.261 40.800 0.146 0.000 0.883 126 D HN 0.301 nan 8.370 nan 0.000 0.525 127 E N 1.398 121.629 120.200 0.052 0.000 2.502 127 E HA -0.041 4.328 4.350 0.032 0.000 0.261 127 E C -1.276 175.269 176.600 -0.092 0.000 0.974 127 E CA -0.977 55.405 56.400 -0.030 0.000 0.936 127 E CB 1.044 30.718 29.700 -0.044 0.000 0.926 127 E HN 0.170 nan 8.360 nan 0.000 0.459 128 P HA -0.182 nan 4.420 nan 0.000 0.218 128 P C 1.384 178.608 177.300 -0.127 0.000 1.149 128 P CA 0.859 63.891 63.100 -0.113 0.000 0.817 128 P CB 0.200 31.856 31.700 -0.073 0.000 0.785 129 L N -0.630 120.532 121.223 -0.103 0.000 2.093 129 L HA -0.049 4.310 4.340 0.032 0.000 0.208 129 L C 2.270 179.065 176.870 -0.125 0.000 1.085 129 L CA 1.524 56.307 54.840 -0.094 0.000 0.755 129 L CB -1.638 40.381 42.059 -0.067 0.000 0.904 129 L HN -0.165 nan 8.230 nan 0.000 0.435 130 L N -0.344 120.782 121.223 -0.162 0.000 2.141 130 L HA -0.130 4.229 4.340 0.032 0.000 0.209 130 L C 2.370 179.099 176.870 -0.235 0.000 1.094 130 L CA 1.615 56.348 54.840 -0.178 0.000 0.763 130 L CB -0.811 41.123 42.059 -0.208 0.000 0.908 130 L HN 0.274 nan 8.230 nan 0.000 0.437 131 K N -0.245 119.871 120.400 -0.474 0.000 2.283 131 K HA -0.116 4.223 4.320 0.032 0.000 0.202 131 K C 1.475 177.807 176.600 -0.448 0.000 1.048 131 K CA 1.249 56.981 56.287 -0.925 0.000 0.948 131 K CB 0.006 32.105 32.500 -0.667 0.000 0.742 131 K HN 0.468 nan 8.250 nan 0.000 0.458 132 R N 0.209 120.578 120.500 -0.217 0.000 2.427 132 R HA 0.051 4.410 4.340 0.032 0.000 0.262 132 R C 0.739 177.014 176.300 -0.042 0.000 0.943 132 R CA 0.496 56.534 56.100 -0.102 0.000 1.081 132 R CB -0.152 30.100 30.300 -0.079 0.000 1.166 132 R HN -0.069 nan 8.270 nan 0.000 0.534 133 T N -0.947 113.598 114.554 -0.015 0.000 3.272 133 T HA 0.030 4.399 4.350 0.032 0.000 0.250 133 T C 0.496 175.212 174.700 0.027 0.000 1.082 133 T CA 0.283 62.398 62.100 0.024 0.000 0.968 133 T CB -0.329 68.576 68.868 0.063 0.000 1.015 133 T HN 0.541 nan 8.240 nan 0.000 0.563 134 D N 1.337 121.752 120.400 0.026 0.000 4.013 134 D HA -0.408 4.251 4.640 0.032 0.000 0.235 134 D C 0.994 177.277 176.300 -0.028 0.000 1.615 134 D CA 2.361 56.370 54.000 0.015 0.000 2.142 134 D CB -1.457 39.345 40.800 0.004 0.000 1.250 134 D HN 0.512 nan 8.370 nan 0.000 0.570 135 K N -1.054 119.299 120.400 -0.079 0.000 2.515 135 K HA -0.098 4.241 4.320 0.032 0.000 0.196 135 K C 1.748 177.957 176.600 -0.651 0.000 1.038 135 K CA 0.917 57.053 56.287 -0.252 0.000 0.967 135 K CB -0.339 32.065 32.500 -0.159 0.000 0.780 135 K HN 0.489 nan 8.250 nan 0.000 0.483 136 Y N 1.179 121.212 120.300 -0.445 0.000 2.165 136 Y HA -0.232 4.337 4.550 0.032 0.000 0.286 136 Y C 1.596 177.353 175.900 -0.239 0.000 1.155 136 Y CA 1.611 59.512 58.100 -0.332 0.000 1.164 136 Y CB 0.149 38.593 38.460 -0.027 0.000 0.978 136 Y HN -0.041 nan 8.280 nan 0.000 0.513 137 R N -0.399 120.038 120.500 -0.106 0.000 2.280 137 R HA -0.068 4.291 4.340 0.032 0.000 0.207 137 R C 1.956 178.191 176.300 -0.108 0.000 1.043 137 R CA 1.370 57.427 56.100 -0.072 0.000 1.006 137 R CB -0.708 29.618 30.300 0.044 0.000 0.885 137 R HN 0.555 nan 8.270 nan 0.000 0.467 138 T N -2.940 111.482 114.554 -0.220 0.000 3.081 138 T HA 0.020 4.389 4.350 0.032 0.000 0.255 138 T C 0.811 175.578 174.700 0.112 0.000 1.113 138 T CA 0.002 62.054 62.100 -0.081 0.000 1.082 138 T CB -0.150 68.665 68.868 -0.089 0.000 0.939 138 T HN 0.112 nan 8.240 nan 0.000 0.506 139 Y N 2.140 122.524 120.300 0.141 0.000 2.346 139 Y HA 0.449 5.018 4.550 0.032 0.000 0.330 139 Y C 1.133 177.238 175.900 0.342 0.000 1.178 139 Y CA -1.327 56.974 58.100 0.334 0.000 1.331 139 Y CB 0.753 39.335 38.460 0.202 0.000 1.253 139 Y HN 0.049 nan 8.280 nan 0.000 0.529 140 S N 2.173 118.320 115.700 0.745 0.000 2.655 140 S HA 0.101 4.590 4.470 0.032 0.000 0.265 140 S C 1.080 175.862 174.600 0.304 0.000 1.240 140 S CA -0.945 57.472 58.200 0.361 0.000 0.986 140 S CB 0.978 64.291 63.200 0.188 0.000 0.985 140 S HN 0.573 nan 8.310 nan 0.000 0.562 141 K N 1.300 121.796 120.400 0.160 0.000 2.001 141 K HA 0.055 4.394 4.320 0.032 0.000 0.208 141 K C 0.061 176.695 176.600 0.056 0.000 1.048 141 K CA 1.320 57.659 56.287 0.087 0.000 0.932 141 K CB -0.171 32.345 32.500 0.027 0.000 0.715 141 K HN 0.423 nan 8.250 nan 0.000 0.437 142 K N 0.874 121.309 120.400 0.059 0.000 2.423 142 K HA 0.109 4.448 4.320 0.032 0.000 0.234 142 K C 0.326 177.114 176.600 0.314 0.000 1.051 142 K CA -0.113 56.224 56.287 0.083 0.000 1.021 142 K CB 1.014 33.395 32.500 -0.199 0.000 1.474 142 K HN 0.130 nan 8.250 nan 0.000 0.474 143 H N 2.206 121.462 119.070 0.311 0.000 2.284 143 H HA -0.006 4.569 4.556 0.031 0.000 0.304 143 H C -0.009 175.675 175.328 0.593 0.000 1.069 143 H CA 1.705 58.025 56.048 0.453 0.000 1.327 143 H CB 0.334 30.446 29.762 0.584 0.000 1.387 143 H HN 0.470 nan 8.280 nan 0.000 0.498 144 F N -1.106 119.211 119.950 0.612 0.000 2.713 144 F HA 0.475 5.020 4.527 0.031 0.000 0.311 144 F C -1.649 174.396 175.800 0.407 0.000 1.141 144 F CA -1.505 56.767 58.000 0.454 0.000 0.939 144 F CB 1.191 40.360 39.000 0.281 0.000 1.325 144 F HN 0.005 nan 8.300 nan 0.000 0.453 145 R N 2.186 122.845 120.500 0.264 0.000 2.686 145 R HA 0.844 5.203 4.340 0.032 0.000 0.286 145 R C -2.032 174.456 176.300 0.314 0.000 0.969 145 R CA -0.819 55.293 56.100 0.020 0.000 0.898 145 R CB 2.200 31.977 30.300 -0.872 0.000 1.183 145 R HN 0.824 nan 8.270 nan 0.000 0.456 146 I N 3.757 124.568 120.570 0.402 0.000 2.412 146 I HA 0.547 4.736 4.170 0.032 0.000 0.296 146 I C -0.739 175.716 176.117 0.562 0.000 0.987 146 I CA -0.884 60.649 61.300 0.388 0.000 1.180 146 I CB 1.317 39.521 38.000 0.340 0.000 1.340 146 I HN 0.729 nan 8.210 nan 0.000 0.455 147 F N 3.629 123.774 119.950 0.324 0.000 2.668 147 F HA 0.668 5.216 4.527 0.034 0.000 0.309 147 F C -0.971 174.940 175.800 0.186 0.000 1.117 147 F CA -1.199 56.973 58.000 0.286 0.000 0.951 147 F CB 1.303 40.356 39.000 0.089 0.000 1.323 147 F HN 0.278 nan 8.300 nan 0.000 0.451 148 R N 1.744 122.257 120.500 0.021 0.000 2.393 148 R HA 0.544 4.903 4.340 0.032 0.000 0.310 148 R C -1.385 174.956 176.300 0.068 0.000 0.968 148 R CA -0.301 55.600 56.100 -0.331 0.000 0.867 148 R CB 1.567 31.200 30.300 -1.112 0.000 1.124 148 R HN 0.946 nan 8.270 nan 0.000 0.450 149 E N 3.306 123.579 120.200 0.121 0.000 2.256 149 E HA 0.158 4.527 4.350 0.032 0.000 0.268 149 E C -1.496 175.110 176.600 0.011 0.000 0.877 149 E CA -0.847 55.659 56.400 0.176 0.000 0.757 149 E CB 2.256 32.145 29.700 0.315 0.000 1.183 149 E HN 0.421 nan 8.360 nan 0.000 0.418 150 V N 4.700 124.529 119.914 -0.140 0.000 2.403 150 V HA 0.372 4.511 4.120 0.032 0.000 0.265 150 V C 0.277 176.233 176.094 -0.230 0.000 1.034 150 V CA 0.345 62.365 62.300 -0.465 0.000 1.036 150 V CB 0.010 31.498 31.823 -0.557 0.000 1.032 150 V HN 0.697 nan 8.190 nan 0.000 0.478 151 G N 7.846 116.529 108.800 -0.195 0.000 2.406 151 G HA2 0.344 4.323 3.960 0.032 0.000 0.251 151 G HA3 0.344 4.323 3.960 0.032 0.000 0.251 151 G C -1.731 173.094 174.900 -0.126 0.000 1.271 151 G CA -0.982 44.062 45.100 -0.093 0.000 0.859 151 G HN 0.728 nan 8.290 nan 0.000 0.540 152 P HA 0.088 nan 4.420 nan 0.000 0.290 152 P C -0.113 177.153 177.300 -0.057 0.000 1.584 152 P CA 0.362 63.420 63.100 -0.069 0.000 0.813 152 P CB -0.122 31.553 31.700 -0.042 0.000 1.775 153 K N -0.333 120.024 120.400 -0.071 0.000 2.533 153 K HA 0.186 4.525 4.320 0.032 0.000 0.202 153 K C 0.329 176.899 176.600 -0.050 0.000 1.096 153 K CA -0.376 55.883 56.287 -0.046 0.000 1.056 153 K CB -0.126 32.355 32.500 -0.031 0.000 0.890 153 K HN -0.230 nan 8.250 nan 0.000 0.552 154 N N 0.632 119.280 118.700 -0.087 0.000 2.741 154 N HA -0.158 4.601 4.740 0.032 0.000 0.251 154 N C -0.970 174.501 175.510 -0.064 0.000 1.112 154 N CA 1.426 54.428 53.050 -0.079 0.000 0.750 154 N CB -1.610 36.873 38.487 -0.007 0.000 1.119 154 N HN 0.488 nan 8.380 nan 0.000 0.561 155 S N -0.821 114.803 115.700 -0.127 0.000 2.549 155 S HA 0.694 5.183 4.470 0.032 0.000 0.297 155 S C -0.586 173.895 174.600 -0.199 0.000 1.115 155 S CA -0.728 57.443 58.200 -0.049 0.000 1.059 155 S CB 1.689 64.879 63.200 -0.016 0.000 1.046 155 S HN 0.153 nan 8.310 nan 0.000 0.506 156 Y N 0.989 121.264 120.300 -0.042 0.000 2.328 156 Y HA 0.560 5.127 4.550 0.028 0.000 0.337 156 Y C -0.175 175.666 175.900 -0.098 0.000 0.966 156 Y CA -0.956 57.096 58.100 -0.079 0.000 1.136 156 Y CB 0.961 39.346 38.460 -0.125 0.000 1.170 156 Y HN 0.565 nan 8.280 nan 0.000 0.470 157 I N 3.183 123.733 120.570 -0.032 0.000 2.377 157 I HA 0.623 4.812 4.170 0.032 0.000 0.293 157 I C 0.035 175.936 176.117 -0.359 0.000 0.987 157 I CA -0.879 60.295 61.300 -0.211 0.000 1.185 157 I CB 1.555 39.361 38.000 -0.323 0.000 1.341 157 I HN 0.664 nan 8.210 nan 0.000 0.455 158 A N 6.265 128.878 122.820 -0.345 0.000 2.331 158 A HA 0.691 5.030 4.320 0.032 0.000 0.283 158 A C -1.263 175.893 177.584 -0.714 0.000 1.142 158 A CA -0.029 51.833 52.037 -0.293 0.000 0.812 158 A CB 0.163 19.234 19.000 0.119 0.000 1.074 158 A HN 0.601 nan 8.150 nan 0.000 0.497 159 Y N 0.640 120.604 120.300 -0.560 0.000 2.499 159 Y HA 0.606 5.176 4.550 0.034 0.000 0.347 159 Y C -0.038 175.573 175.900 -0.482 0.000 0.987 159 Y CA -0.627 57.109 58.100 -0.607 0.000 1.044 159 Y CB 1.983 39.903 38.460 -0.900 0.000 1.245 159 Y HN 0.691 nan 8.280 nan 0.000 0.461 160 I N 1.652 122.144 120.570 -0.130 0.000 2.525 160 I HA 0.477 4.666 4.170 0.032 0.000 0.301 160 I C -1.026 175.143 176.117 0.087 0.000 0.992 160 I CA -0.571 60.713 61.300 -0.026 0.000 1.162 160 I CB 1.607 39.515 38.000 -0.154 0.000 1.332 160 I HN 0.755 nan 8.210 nan 0.000 0.458 161 E N 5.026 125.339 120.200 0.189 0.000 2.265 161 E HA 0.178 4.547 4.350 0.032 0.000 0.262 161 E C -1.693 174.964 176.600 0.095 0.000 0.889 161 E CA -0.719 55.760 56.400 0.131 0.000 0.789 161 E CB 1.139 30.981 29.700 0.236 0.000 1.221 161 E HN 0.500 nan 8.360 nan 0.000 0.414 162 D N 2.113 122.475 120.400 -0.064 0.000 2.308 162 D HA 0.107 4.766 4.640 0.032 0.000 0.251 162 D C -0.018 176.157 176.300 -0.208 0.000 1.127 162 D CA 0.200 54.180 54.000 -0.034 0.000 0.876 162 D CB 0.633 41.366 40.800 -0.112 0.000 1.176 162 D HN 0.591 nan 8.370 nan 0.000 0.446 163 H N 0.998 120.164 119.070 0.160 0.000 3.233 163 H HA 0.113 4.688 4.556 0.031 0.000 0.263 163 H C 0.219 175.571 175.328 0.040 0.000 1.168 163 H CA -0.159 55.974 56.048 0.141 0.000 1.159 163 H CB 0.512 30.445 29.762 0.286 0.000 1.593 163 H HN 0.376 nan 8.280 nan 0.000 0.580 164 S N -0.112 115.582 115.700 -0.009 0.000 2.601 164 S HA 0.255 4.744 4.470 0.032 0.000 0.271 164 S C 1.597 176.136 174.600 -0.102 0.000 1.305 164 S CA -0.041 58.022 58.200 -0.229 0.000 1.022 164 S CB 1.976 64.624 63.200 -0.920 0.000 0.940 164 S HN 0.277 nan 8.310 nan 0.000 0.525 165 G N 1.208 109.980 108.800 -0.046 0.000 2.403 165 G HA2 -0.118 3.861 3.960 0.032 0.000 0.216 165 G HA3 -0.118 3.861 3.960 0.032 0.000 0.216 165 G C 1.013 175.926 174.900 0.021 0.000 1.154 165 G CA 0.246 45.349 45.100 0.005 0.000 0.784 165 G HN 0.716 nan 8.290 nan 0.000 0.538 166 N N -0.041 118.692 118.700 0.055 0.000 2.336 166 N HA 0.381 5.140 4.740 0.032 0.000 0.189 166 N C 0.554 176.169 175.510 0.175 0.000 1.113 166 N CA 0.849 53.984 53.050 0.141 0.000 0.858 166 N CB 0.664 39.281 38.487 0.217 0.000 0.970 166 N HN 0.509 nan 8.380 nan 0.000 0.471 167 G N -0.739 108.076 108.800 0.024 0.000 2.784 167 G HA2 -0.127 3.852 3.960 0.032 0.000 0.686 167 G HA3 -0.127 3.852 3.960 0.032 0.000 0.686 167 G C -0.860 173.988 174.900 -0.086 0.000 1.156 167 G CA -0.941 44.038 45.100 -0.201 0.000 0.757 167 G HN 0.004 nan 8.290 nan 0.000 0.642 168 T N 1.759 116.127 114.554 -0.310 0.000 2.779 168 T HA 0.673 5.041 4.350 0.032 0.000 0.280 168 T C -0.525 173.884 174.700 -0.486 0.000 0.987 168 T CA -0.188 61.790 62.100 -0.202 0.000 0.966 168 T CB 0.926 69.702 68.868 -0.152 0.000 0.933 168 T HN 0.488 nan 8.240 nan 0.000 0.442 169 F N 1.626 121.505 119.950 -0.117 0.000 2.444 169 F HA 0.557 5.102 4.527 0.031 0.000 0.342 169 F C -0.047 175.658 175.800 -0.159 0.000 1.121 169 F CA -1.186 56.748 58.000 -0.110 0.000 0.997 169 F CB 1.466 40.422 39.000 -0.073 0.000 1.130 169 F HN 0.182 nan 8.300 nan 0.000 0.454 170 V N 4.060 123.974 119.914 0.001 0.000 2.347 170 V HA 0.248 4.387 4.120 0.032 0.000 0.280 170 V C -0.144 175.943 176.094 -0.013 0.000 1.021 170 V CA -1.211 61.055 62.300 -0.056 0.000 0.847 170 V CB 0.860 32.616 31.823 -0.113 0.000 0.990 170 V HN 0.864 nan 8.190 nan 0.000 0.444 171 N N 4.198 122.884 118.700 -0.023 0.000 2.688 171 N HA -0.233 4.526 4.740 0.032 0.000 0.258 171 N C 0.947 176.461 175.510 0.006 0.000 1.016 171 N CA 1.135 54.174 53.050 -0.018 0.000 0.747 171 N CB -0.789 37.682 38.487 -0.026 0.000 0.895 171 N HN 1.021 nan 8.380 nan 0.000 0.543 172 T N -1.847 112.721 114.554 0.023 0.000 12.493 172 T HA -0.277 4.092 4.350 0.032 0.000 0.412 172 T C 0.219 175.023 174.700 0.173 0.000 1.492 172 T CA 1.786 63.905 62.100 0.031 0.000 2.445 172 T CB -0.750 68.115 68.868 -0.005 0.000 2.784 172 T HN 0.625 nan 8.240 nan 0.000 0.755 173 E N 1.935 122.210 120.200 0.124 0.000 2.376 173 E HA 0.334 4.703 4.350 0.032 0.000 0.266 173 E C -0.078 176.600 176.600 0.129 0.000 1.009 173 E CA -0.321 56.150 56.400 0.118 0.000 0.902 173 E CB 0.591 30.313 29.700 0.036 0.000 0.972 173 E HN 0.347 nan 8.360 nan 0.000 0.439 174 L N 4.421 125.697 121.223 0.089 0.000 2.367 174 L HA -0.005 4.354 4.340 0.032 0.000 0.275 174 L C 0.625 177.370 176.870 -0.208 0.000 1.129 174 L CA 0.266 54.963 54.840 -0.238 0.000 0.839 174 L CB 1.200 43.120 42.059 -0.232 0.000 1.133 174 L HN 0.443 nan 8.230 nan 0.000 0.453 175 V N 4.361 124.106 119.914 -0.281 0.000 2.283 175 V HA 0.265 4.404 4.120 0.032 0.000 0.243 175 V C 1.162 177.159 176.094 -0.162 0.000 1.039 175 V CA 1.119 63.309 62.300 -0.183 0.000 1.016 175 V CB -1.452 30.266 31.823 -0.175 0.000 0.650 175 V HN 1.226 nan 8.190 nan 0.000 0.449 176 G N 0.492 109.170 108.800 -0.204 0.000 2.906 176 G HA2 -0.114 3.865 3.960 0.032 0.000 0.686 176 G HA3 -0.114 3.865 3.960 0.032 0.000 0.686 176 G C -0.578 174.243 174.900 -0.132 0.000 1.170 176 G CA -0.276 44.733 45.100 -0.152 0.000 0.775 176 G HN 0.520 nan 8.290 nan 0.000 0.630 177 K N 1.010 121.346 120.400 -0.106 0.000 2.440 177 K HA 0.431 4.770 4.320 0.032 0.000 0.275 177 K C 1.659 178.203 176.600 -0.094 0.000 1.082 177 K CA 2.139 58.375 56.287 -0.084 0.000 1.135 177 K CB -0.269 32.208 32.500 -0.039 0.000 0.864 177 K HN 2.411 nan 8.250 nan 0.000 0.479 178 G N 3.223 111.920 108.800 -0.172 0.000 2.176 178 G HA2 -0.262 3.717 3.960 0.032 0.000 0.253 178 G HA3 -0.262 3.717 3.960 0.032 0.000 0.253 178 G C -0.281 174.536 174.900 -0.139 0.000 0.979 178 G CA 0.370 45.375 45.100 -0.159 0.000 0.641 178 G HN 0.570 nan 8.290 nan 0.000 0.530 179 K N 0.727 121.047 120.400 -0.133 0.000 2.087 179 K HA 0.603 4.942 4.320 0.032 0.000 0.255 179 K C 0.699 177.253 176.600 -0.076 0.000 0.988 179 K CA -0.490 55.745 56.287 -0.086 0.000 0.915 179 K CB 1.394 33.850 32.500 -0.072 0.000 1.043 179 K HN 0.669 nan 8.250 nan 0.000 0.457 180 R N 0.519 121.004 120.500 -0.025 0.000 2.888 180 R HA 0.643 5.002 4.340 0.032 0.000 0.266 180 R C -0.635 175.688 176.300 0.038 0.000 1.020 180 R CA -1.111 55.004 56.100 0.026 0.000 0.963 180 R CB 1.874 32.219 30.300 0.075 0.000 1.197 180 R HN 0.812 nan 8.270 nan 0.000 0.481 181 R N -0.673 119.869 120.500 0.069 0.000 2.664 181 R HA 0.448 4.806 4.340 0.032 0.000 0.266 181 R C -3.057 173.264 176.300 0.035 0.000 1.046 181 R CA -1.976 54.162 56.100 0.062 0.000 0.885 181 R CB 1.668 31.959 30.300 -0.016 0.000 1.254 181 R HN 0.405 nan 8.270 nan 0.000 0.465 182 P HA -0.038 nan 4.420 nan 0.000 0.266 182 P C -0.920 176.221 177.300 -0.264 0.000 1.195 182 P CA -0.294 62.631 63.100 -0.292 0.000 0.768 182 P CB 0.631 32.196 31.700 -0.225 0.000 0.838 183 L N 4.274 125.276 121.223 -0.369 0.000 2.301 183 L HA 0.351 4.710 4.340 0.032 0.000 0.278 183 L C 0.027 176.755 176.870 -0.237 0.000 1.022 183 L CA -0.535 54.055 54.840 -0.417 0.000 0.854 183 L CB -0.212 41.390 42.059 -0.761 0.000 1.226 183 L HN 0.186 nan 8.230 nan 0.000 0.429 184 N N 2.178 120.828 118.700 -0.084 0.000 2.379 184 N HA 0.124 4.883 4.740 0.032 0.000 0.260 184 N C -0.125 175.525 175.510 0.234 0.000 1.254 184 N CA -0.395 52.696 53.050 0.067 0.000 0.958 184 N CB 0.306 38.804 38.487 0.019 0.000 1.208 184 N HN 0.548 nan 8.380 nan 0.000 0.532 185 N N 0.667 119.484 118.700 0.196 0.000 2.441 185 N HA -0.074 4.685 4.740 0.032 0.000 0.251 185 N C 0.192 175.735 175.510 0.056 0.000 1.242 185 N CA 0.502 53.648 53.050 0.161 0.000 0.898 185 N CB 0.050 38.625 38.487 0.146 0.000 1.100 185 N HN 0.616 nan 8.380 nan 0.000 0.443 186 N N 0.713 119.320 118.700 -0.154 0.000 2.735 186 N HA -0.244 4.515 4.740 0.032 0.000 0.248 186 N C -1.296 174.104 175.510 -0.182 0.000 1.083 186 N CA 0.165 53.014 53.050 -0.335 0.000 0.703 186 N CB -0.818 37.644 38.487 -0.043 0.000 1.005 186 N HN 0.393 nan 8.380 nan 0.000 0.550 187 S N 0.829 116.468 115.700 -0.100 0.000 2.545 187 S HA 0.181 4.670 4.470 0.032 0.000 0.275 187 S C -0.069 174.472 174.600 -0.098 0.000 1.299 187 S CA -0.303 57.854 58.200 -0.071 0.000 1.048 187 S CB 1.516 64.679 63.200 -0.062 0.000 0.938 187 S HN 0.192 nan 8.310 nan 0.000 0.496 188 E N 2.180 122.327 120.200 -0.088 0.000 2.146 188 E HA 0.296 4.665 4.350 0.032 0.000 0.282 188 E C -0.735 175.812 176.600 -0.088 0.000 0.989 188 E CA -0.231 56.122 56.400 -0.079 0.000 0.799 188 E CB 0.902 30.561 29.700 -0.068 0.000 1.088 188 E HN 0.496 nan 8.360 nan 0.000 0.397 189 I N 2.847 123.360 120.570 -0.095 0.000 2.315 189 I HA 0.342 4.531 4.170 0.032 0.000 0.291 189 I C 0.053 176.061 176.117 -0.182 0.000 1.006 189 I CA -0.375 60.823 61.300 -0.170 0.000 1.265 189 I CB 1.274 39.136 38.000 -0.231 0.000 1.387 189 I HN 0.436 nan 8.210 nan 0.000 0.475 190 A N 7.811 130.565 122.820 -0.110 0.000 2.350 190 A HA 0.860 5.199 4.320 0.032 0.000 0.324 190 A C -0.777 176.849 177.584 0.070 0.000 1.118 190 A CA -0.579 51.421 52.037 -0.062 0.000 0.783 190 A CB 1.114 20.089 19.000 -0.043 0.000 1.236 190 A HN 0.679 nan 8.150 nan 0.000 0.457 191 L N 1.731 122.970 121.223 0.027 0.000 2.329 191 L HA 0.441 4.800 4.340 0.032 0.000 0.279 191 L C 1.067 178.173 176.870 0.393 0.000 1.014 191 L CA -0.377 54.568 54.840 0.174 0.000 0.814 191 L CB 1.599 43.547 42.059 -0.185 0.000 1.257 191 L HN 1.033 nan 8.230 nan 0.000 0.424 192 S N 1.224 117.281 115.700 0.595 0.000 1.980 192 S HA -0.248 4.241 4.470 0.032 0.000 0.219 192 S C 0.129 174.944 174.600 0.359 0.000 1.055 192 S CA 1.493 59.994 58.200 0.501 0.000 1.668 192 S CB -0.950 62.473 63.200 0.372 0.000 2.236 192 S HN 0.534 nan 8.310 nan 0.000 0.569 193 L N 0.606 121.893 121.223 0.107 0.000 2.342 193 L HA 0.506 4.865 4.340 0.032 0.000 0.271 193 L C 1.354 177.747 176.870 -0.795 0.000 1.008 193 L CA 0.227 54.922 54.840 -0.241 0.000 0.818 193 L CB 1.731 43.713 42.059 -0.129 0.000 1.296 193 L HN 0.212 nan 8.230 nan 0.000 0.427 194 S N 1.605 116.592 115.700 -1.188 0.000 2.370 194 S HA -0.128 4.361 4.470 0.032 0.000 0.226 194 S C 1.797 176.099 174.600 -0.497 0.000 1.033 194 S CA 1.363 58.868 58.200 -1.158 0.000 1.011 194 S CB 0.017 62.813 63.200 -0.673 0.000 0.852 194 S HN 0.579 nan 8.310 nan 0.000 0.457 195 R N 1.527 121.837 120.500 -0.317 0.000 2.275 195 R HA 0.156 4.515 4.340 0.032 0.000 0.199 195 R C 0.766 176.981 176.300 -0.141 0.000 0.989 195 R CA 0.061 56.053 56.100 -0.180 0.000 1.016 195 R CB -0.904 29.320 30.300 -0.125 0.000 0.918 195 R HN 0.553 nan 8.270 nan 0.000 0.473 196 N N 2.254 120.864 118.700 -0.150 0.000 2.819 196 N HA -0.019 4.739 4.740 0.032 0.000 0.284 196 N C -0.969 174.471 175.510 -0.116 0.000 1.196 196 N CA 0.124 53.121 53.050 -0.088 0.000 1.114 196 N CB 0.229 38.700 38.487 -0.026 0.000 1.437 196 N HN 0.007 nan 8.380 nan 0.000 0.518 197 K N 1.508 121.834 120.400 -0.123 0.000 2.368 197 K HA 0.119 4.458 4.320 0.032 0.000 0.282 197 K C 0.619 177.067 176.600 -0.253 0.000 1.035 197 K CA -0.466 55.727 56.287 -0.157 0.000 0.973 197 K CB 1.972 34.409 32.500 -0.105 0.000 0.957 197 K HN 0.136 nan 8.250 nan 0.000 0.474 198 V N 2.833 122.494 119.914 -0.421 0.000 2.996 198 V HA 0.201 4.340 4.120 0.032 0.000 0.235 198 V C -0.157 175.418 176.094 -0.864 0.000 1.205 198 V CA 0.389 62.171 62.300 -0.864 0.000 1.225 198 V CB 0.160 31.133 31.823 -1.415 0.000 0.995 198 V HN 0.562 nan 8.190 nan 0.000 0.484 199 F N -0.643 119.160 119.950 -0.245 0.000 2.577 199 F HA 0.699 5.245 4.527 0.032 0.000 0.318 199 F C -0.525 175.227 175.800 -0.082 0.000 1.065 199 F CA -1.165 56.757 58.000 -0.130 0.000 0.929 199 F CB 2.111 41.016 39.000 -0.159 0.000 1.237 199 F HN -0.289 nan 8.300 nan 0.000 0.468 200 V N 2.237 122.287 119.914 0.226 0.000 2.459 200 V HA 0.311 4.450 4.120 0.032 0.000 0.295 200 V C -0.868 175.178 176.094 -0.079 0.000 1.029 200 V CA -0.874 61.415 62.300 -0.018 0.000 0.874 200 V CB 1.614 33.366 31.823 -0.118 0.000 0.985 200 V HN 0.570 nan 8.190 nan 0.000 0.438 201 F N 5.274 124.993 119.950 -0.385 0.000 2.420 201 F HA 0.744 5.288 4.527 0.029 0.000 0.342 201 F C -0.952 174.542 175.800 -0.511 0.000 1.113 201 F CA -0.869 56.942 58.000 -0.315 0.000 1.059 201 F CB 0.876 39.748 39.000 -0.212 0.000 1.128 201 F HN 0.363 nan 8.300 nan 0.000 0.475 202 F N 4.826 124.326 119.950 -0.749 0.000 2.518 202 F HA 0.218 4.762 4.527 0.029 0.000 0.323 202 F C -0.078 175.233 175.800 -0.814 0.000 1.129 202 F CA -1.039 56.624 58.000 -0.562 0.000 0.920 202 F CB 1.182 40.032 39.000 -0.249 0.000 1.160 202 F HN 0.387 nan 8.300 nan 0.000 0.440 203 D N 4.166 124.392 120.400 -0.290 0.000 2.348 203 D HA 0.163 4.822 4.640 0.032 0.000 0.253 203 D C 0.549 176.844 176.300 -0.009 0.000 1.161 203 D CA 0.257 54.198 54.000 -0.099 0.000 0.876 203 D CB 1.227 42.096 40.800 0.115 0.000 1.160 203 D HN 0.605 nan 8.370 nan 0.000 0.459 204 L N 2.468 123.697 121.223 0.010 0.000 2.554 204 L HA 0.040 4.399 4.340 0.032 0.000 0.225 204 L C 1.048 177.953 176.870 0.058 0.000 1.104 204 L CA 0.320 55.172 54.840 0.020 0.000 0.866 204 L CB 0.273 42.329 42.059 -0.005 0.000 1.047 204 L HN 0.317 nan 8.230 nan 0.000 0.468 205 T N -0.395 114.218 114.554 0.099 0.000 3.783 205 T HA 0.252 4.621 4.350 0.032 0.000 0.262 205 T C 0.957 175.702 174.700 0.076 0.000 1.381 205 T CA -0.052 62.098 62.100 0.083 0.000 1.155 205 T CB 0.564 69.492 68.868 0.100 0.000 1.256 205 T HN -0.108 nan 8.240 nan 0.000 0.807 206 V N 0.117 120.069 119.914 0.063 0.000 3.240 206 V HA 0.180 4.319 4.120 0.032 0.000 0.218 206 V C 0.925 177.060 176.094 0.068 0.000 1.190 206 V CA 0.213 62.553 62.300 0.067 0.000 1.280 206 V CB 0.277 32.139 31.823 0.064 0.000 1.244 206 V HN 0.442 nan 8.190 nan 0.000 0.512 207 D N 1.432 121.870 120.400 0.064 0.000 3.058 207 D HA 0.162 4.821 4.640 0.032 0.000 0.272 207 D C -0.556 175.794 176.300 0.084 0.000 1.350 207 D CA -0.017 54.035 54.000 0.087 0.000 0.863 207 D CB 0.203 41.048 40.800 0.076 0.000 1.064 207 D HN 0.310 nan 8.370 nan 0.000 0.488 208 D N 0.988 121.424 120.400 0.060 0.000 2.371 208 D HA -0.018 4.641 4.640 0.032 0.000 0.256 208 D C 1.254 177.582 176.300 0.047 0.000 1.193 208 D CA 0.189 54.211 54.000 0.036 0.000 0.881 208 D CB 0.964 41.769 40.800 0.007 0.000 1.143 208 D HN -0.054 nan 8.370 nan 0.000 0.473 209 Q N 2.117 121.965 119.800 0.080 0.000 2.424 209 Q HA -0.006 4.353 4.340 0.032 0.000 0.204 209 Q C 1.678 177.717 176.000 0.066 0.000 0.933 209 Q CA 0.228 56.129 55.803 0.162 0.000 0.929 209 Q CB 0.110 28.931 28.738 0.139 0.000 1.037 209 Q HN 0.450 nan 8.270 nan 0.000 0.511 210 S N 0.848 116.543 115.700 -0.008 0.000 2.419 210 S HA -0.105 4.384 4.470 0.032 0.000 0.235 210 S C 2.131 176.677 174.600 -0.091 0.000 1.019 210 S CA 1.090 59.269 58.200 -0.035 0.000 0.982 210 S CB -0.205 62.976 63.200 -0.031 0.000 0.789 210 S HN 0.184 nan 8.310 nan 0.000 0.490 211 V N -0.086 119.705 119.914 -0.206 0.000 2.407 211 V HA -0.134 4.005 4.120 0.032 0.000 0.248 211 V C 0.825 176.733 176.094 -0.311 0.000 1.055 211 V CA 1.129 63.238 62.300 -0.319 0.000 1.049 211 V CB -0.874 30.635 31.823 -0.523 0.000 0.662 211 V HN 0.472 nan 8.190 nan 0.000 0.455 212 Y N 1.255 121.534 120.300 -0.036 0.000 2.301 212 Y HA 0.384 4.946 4.550 0.019 0.000 0.328 212 Y C -1.789 173.997 175.900 -0.189 0.000 1.242 212 Y CA -2.906 55.107 58.100 -0.145 0.000 1.323 212 Y CB -0.179 38.146 38.460 -0.225 0.000 1.266 212 Y HN 0.050 nan 8.280 nan 0.000 0.527 213 P HA 0.012 nan 4.420 nan 0.000 0.271 213 P C 0.098 177.279 177.300 -0.197 0.000 1.216 213 P CA -0.266 62.738 63.100 -0.160 0.000 0.776 213 P CB 1.301 32.872 31.700 -0.216 0.000 0.881 214 K N 2.613 122.940 120.400 -0.122 0.000 2.074 214 K HA -0.222 4.117 4.320 0.032 0.000 0.209 214 K C 1.945 178.455 176.600 -0.150 0.000 1.048 214 K CA 1.909 58.135 56.287 -0.103 0.000 0.926 214 K CB -0.656 31.811 32.500 -0.055 0.000 0.713 214 K HN 0.492 nan 8.250 nan 0.000 0.444 215 A N 1.255 123.971 122.820 -0.173 0.000 1.948 215 A HA -0.205 4.134 4.320 0.032 0.000 0.220 215 A C 2.099 179.430 177.584 -0.421 0.000 1.177 215 A CA 1.633 53.571 52.037 -0.165 0.000 0.636 215 A CB -0.551 18.442 19.000 -0.011 0.000 0.815 215 A HN 0.456 nan 8.150 nan 0.000 0.449 216 L N -1.396 119.357 121.223 -0.784 0.000 2.068 216 L HA -0.045 4.314 4.340 0.032 0.000 0.204 216 L C 2.674 179.377 176.870 -0.279 0.000 1.076 216 L CA 1.168 55.495 54.840 -0.856 0.000 0.753 216 L CB -0.205 41.237 42.059 -1.028 0.000 0.910 216 L HN 0.286 nan 8.230 nan 0.000 0.439 217 R N -0.177 120.187 120.500 -0.226 0.000 2.152 217 R HA -0.150 4.209 4.340 0.032 0.000 0.232 217 R C 1.686 177.938 176.300 -0.081 0.000 1.117 217 R CA 1.333 57.372 56.100 -0.102 0.000 0.981 217 R CB -0.284 29.981 30.300 -0.058 0.000 0.870 217 R HN 0.409 nan 8.270 nan 0.000 0.451 218 D N 0.342 120.682 120.400 -0.099 0.000 2.178 218 D HA -0.133 4.526 4.640 0.032 0.000 0.202 218 D C 1.211 177.442 176.300 -0.115 0.000 0.974 218 D CA 1.255 55.207 54.000 -0.080 0.000 0.841 218 D CB 0.151 40.916 40.800 -0.057 0.000 0.953 218 D HN 0.405 nan 8.370 nan 0.000 0.478 219 E N -1.609 118.482 120.200 -0.182 0.000 2.413 219 E HA 0.069 4.438 4.350 0.032 0.000 0.203 219 E C -0.216 176.014 176.600 -0.617 0.000 0.957 219 E CA 0.050 56.198 56.400 -0.421 0.000 0.950 219 E CB 0.816 30.168 29.700 -0.580 0.000 0.957 219 E HN 0.259 nan 8.360 nan 0.000 0.497 220 Y N 0.224 120.503 120.300 -0.036 0.000 2.442 220 Y HA 0.422 4.994 4.550 0.038 0.000 0.344 220 Y C -0.274 175.600 175.900 -0.044 0.000 0.976 220 Y CA -0.921 57.162 58.100 -0.029 0.000 1.040 220 Y CB 1.655 40.076 38.460 -0.065 0.000 1.228 220 Y HN -0.174 nan 8.280 nan 0.000 0.451 221 I N 4.657 125.338 120.570 0.186 0.000 2.315 221 I HA 0.222 4.411 4.170 0.032 0.000 0.291 221 I C -0.357 175.846 176.117 0.143 0.000 1.006 221 I CA -0.382 60.996 61.300 0.129 0.000 1.265 221 I CB 0.614 38.690 38.000 0.127 0.000 1.387 221 I HN 0.453 nan 8.210 nan 0.000 0.475 222 M N 4.711 124.324 119.600 0.022 0.000 2.211 222 M HA 0.246 4.745 4.480 0.032 0.000 0.356 222 M C 0.289 176.645 176.300 0.093 0.000 1.216 222 M CA 0.568 55.840 55.300 -0.045 0.000 1.134 222 M CB 1.280 33.685 32.600 -0.324 0.000 1.564 222 M HN 0.621 nan 8.290 nan 0.000 0.463 223 S N 2.030 117.801 115.700 0.119 0.000 3.362 223 S HA 0.504 4.993 4.470 0.032 0.000 0.235 223 S C -0.288 174.384 174.600 0.120 0.000 1.026 223 S CA -0.568 57.735 58.200 0.171 0.000 1.257 223 S CB 0.888 64.282 63.200 0.323 0.000 1.187 223 S HN 0.531 nan 8.310 nan 0.000 0.660 224 K N 2.288 122.758 120.400 0.116 0.000 2.258 224 K HA 0.287 4.626 4.320 0.032 0.000 0.264 224 K C -0.049 176.593 176.600 0.069 0.000 1.007 224 K CA 0.092 56.433 56.287 0.089 0.000 0.941 224 K CB 0.027 32.576 32.500 0.083 0.000 0.966 224 K HN 0.553 nan 8.250 nan 0.000 0.480 225 T N 1.787 116.382 114.554 0.069 0.000 2.868 225 T HA 0.289 4.658 4.350 0.032 0.000 0.292 225 T C 1.057 175.783 174.700 0.043 0.000 1.028 225 T CA -0.354 61.781 62.100 0.059 0.000 1.059 225 T CB 0.313 69.221 68.868 0.065 0.000 0.991 225 T HN 0.411 nan 8.240 nan 0.000 0.531 226 L N 0.788 122.030 121.223 0.033 0.000 3.431 226 L HA 0.494 4.853 4.340 0.032 0.000 0.316 226 L C 0.998 177.882 176.870 0.023 0.000 1.305 226 L CA -0.656 54.199 54.840 0.025 0.000 0.995 226 L CB -0.323 41.743 42.059 0.013 0.000 1.411 226 L HN 0.999 nan 8.230 nan 0.000 0.610 234 V N 5.412 125.346 119.914 0.034 0.000 2.326 234 V HA 0.516 4.655 4.120 0.032 0.000 0.281 234 V C -0.897 175.212 176.094 0.026 0.000 1.015 234 V CA -0.303 62.014 62.300 0.028 0.000 0.823 234 V CB 1.098 32.929 31.823 0.014 0.000 1.009 234 V HN 0.581 nan 8.190 nan 0.000 0.436 235 K N 4.732 125.150 120.400 0.030 0.000 2.098 235 K HA 0.520 4.859 4.320 0.032 0.000 0.261 235 K C -0.603 175.982 176.600 -0.025 0.000 0.987 235 K CA -0.775 55.526 56.287 0.023 0.000 0.916 235 K CB 1.906 34.436 32.500 0.050 0.000 1.039 235 K HN 0.629 nan 8.250 nan 0.000 0.455 236 L N 1.608 122.814 121.223 -0.028 0.000 2.395 236 L HA 0.501 4.860 4.340 0.032 0.000 0.269 236 L C -0.815 175.995 176.870 -0.100 0.000 1.133 236 L CA 0.528 55.314 54.840 -0.091 0.000 0.812 236 L CB 1.019 43.035 42.059 -0.072 0.000 1.125 236 L HN 0.780 nan 8.230 nan 0.000 0.452 237 A N 3.332 126.028 122.820 -0.206 0.000 2.609 237 A HA 0.768 5.107 4.320 0.032 0.000 0.291 237 A C -1.721 175.728 177.584 -0.225 0.000 1.096 237 A CA -0.491 51.482 52.037 -0.107 0.000 0.684 237 A CB 0.857 19.781 19.000 -0.127 0.000 1.282 237 A HN 0.521 nan 8.150 nan 0.000 0.412 238 F N 0.972 120.984 119.950 0.103 0.000 2.493 238 F HA 0.362 4.907 4.527 0.031 0.000 0.329 238 F C 0.539 176.457 175.800 0.196 0.000 1.126 238 F CA -0.242 57.831 58.000 0.122 0.000 0.937 238 F CB 2.025 41.060 39.000 0.059 0.000 1.146 238 F HN 0.591 nan 8.300 nan 0.000 0.442 239 E N 3.244 123.641 120.200 0.328 0.000 2.480 239 E HA -0.010 4.359 4.350 0.032 0.000 0.258 239 E C 1.028 177.673 176.600 0.074 0.000 0.984 239 E CA 0.068 56.546 56.400 0.130 0.000 0.930 239 E CB 0.878 30.638 29.700 0.099 0.000 0.936 239 E HN 0.646 nan 8.360 nan 0.000 0.466 240 R N 2.945 123.417 120.500 -0.046 0.000 2.091 240 R HA -0.204 4.155 4.340 0.032 0.000 0.238 240 R C 1.453 177.744 176.300 -0.014 0.000 1.136 240 R CA 1.827 57.912 56.100 -0.024 0.000 0.959 240 R CB 0.180 30.436 30.300 -0.074 0.000 0.856 240 R HN 0.300 nan 8.270 nan 0.000 0.437 241 K N -1.116 119.266 120.400 -0.031 0.000 2.044 241 K HA -0.026 4.313 4.320 0.032 0.000 0.204 241 K C 2.113 178.717 176.600 0.007 0.000 1.045 241 K CA 1.776 58.053 56.287 -0.017 0.000 0.951 241 K CB -0.376 32.108 32.500 -0.027 0.000 0.738 241 K HN 0.267 nan 8.250 nan 0.000 0.443 242 T N -2.098 112.469 114.554 0.021 0.000 2.942 242 T HA -0.091 4.278 4.350 0.032 0.000 0.265 242 T C 1.509 176.253 174.700 0.074 0.000 1.062 242 T CA 0.674 62.799 62.100 0.041 0.000 1.139 242 T CB -0.569 68.325 68.868 0.043 0.000 0.883 242 T HN 0.350 nan 8.240 nan 0.000 0.468 243 C N 1.304 120.673 119.300 0.115 0.000 4.507 243 C HA -0.135 4.344 4.460 0.032 0.000 0.285 243 C C 0.389 175.553 174.990 0.289 0.000 1.335 243 C CA 0.149 59.297 59.018 0.218 0.000 1.953 243 C CB -2.610 25.205 27.740 0.125 0.000 1.262 243 C HN 0.814 nan 8.230 nan 0.000 0.776 244 K N 1.179 121.686 120.400 0.179 0.000 2.379 244 K HA 0.275 4.614 4.320 0.032 0.000 0.284 244 K C 0.388 177.006 176.600 0.029 0.000 1.044 244 K CA 0.098 56.451 56.287 0.110 0.000 0.974 244 K CB 0.466 33.012 32.500 0.077 0.000 0.962 244 K HN 0.544 nan 8.250 nan 0.000 0.474 245 K N 3.057 123.396 120.400 -0.102 0.000 2.416 245 K HA 0.095 4.434 4.320 0.032 0.000 0.283 245 K C -0.107 176.368 176.600 -0.209 0.000 1.037 245 K CA -0.442 55.608 56.287 -0.395 0.000 0.995 245 K CB 0.570 32.850 32.500 -0.365 0.000 0.938 245 K HN 0.359 nan 8.250 nan 0.000 0.475 246 V N -1.395 118.380 119.914 -0.231 0.000 3.102 246 V HA 0.829 4.968 4.120 0.032 0.000 0.312 246 V C -0.729 175.267 176.094 -0.162 0.000 1.135 246 V CA -1.346 60.874 62.300 -0.133 0.000 1.022 246 V CB 1.820 33.605 31.823 -0.065 0.000 1.056 246 V HN 0.768 nan 8.190 nan 0.000 0.436 247 A N 2.316 125.071 122.820 -0.109 0.000 2.305 247 A HA 0.897 5.236 4.320 0.032 0.000 0.322 247 A C -0.525 177.008 177.584 -0.085 0.000 1.187 247 A CA -0.674 51.310 52.037 -0.089 0.000 0.825 247 A CB 0.541 19.511 19.000 -0.050 0.000 1.164 247 A HN 0.889 nan 8.150 nan 0.000 0.498 248 I N 2.271 122.799 120.570 -0.070 0.000 2.411 248 I HA 0.424 4.613 4.170 0.032 0.000 0.284 248 I C 0.827 176.967 176.117 0.037 0.000 1.012 248 I CA -0.538 60.744 61.300 -0.030 0.000 1.119 248 I CB 1.508 39.462 38.000 -0.077 0.000 1.261 248 I HN 0.837 nan 8.210 nan 0.000 0.448 249 R N 7.039 127.575 120.500 0.061 0.000 2.267 249 R HA 0.690 5.049 4.340 0.032 0.000 0.319 249 R C -0.728 175.611 176.300 0.065 0.000 1.067 249 R CA -0.107 56.029 56.100 0.060 0.000 0.936 249 R CB 0.039 30.374 30.300 0.060 0.000 1.006 249 R HN 0.652 nan 8.270 nan 0.000 0.452 250 I N 3.433 124.018 120.570 0.025 0.000 2.392 250 I HA 0.434 4.622 4.170 0.032 0.000 0.295 250 I C 0.509 176.592 176.117 -0.056 0.000 0.985 250 I CA -0.446 60.796 61.300 -0.097 0.000 1.221 250 I CB 1.666 39.622 38.000 -0.074 0.000 1.366 250 I HN 0.633 nan 8.210 nan 0.000 0.467 251 I N 2.707 123.241 120.570 -0.060 0.000 5.655 251 I HA 0.402 4.591 4.170 0.032 0.000 0.234 251 I C 0.716 176.854 176.117 0.035 0.000 0.731 251 I CA -0.126 61.194 61.300 0.034 0.000 2.450 251 I CB 0.253 38.310 38.000 0.096 0.000 1.418 251 I HN 0.739 nan 8.210 nan 0.000 0.503 252 S N -0.342 115.426 115.700 0.113 0.000 3.070 252 S HA 0.461 4.950 4.470 0.032 0.000 0.320 252 S C -0.943 173.710 174.600 0.088 0.000 1.215 252 S CA -0.887 57.358 58.200 0.074 0.000 0.956 252 S CB 0.944 64.184 63.200 0.067 0.000 1.337 252 S HN 0.341 nan 8.310 nan 0.000 0.639 269 N N 1.396 120.118 118.700 0.036 0.000 2.413 269 N HA 0.065 4.824 4.740 0.032 0.000 0.207 269 N C -0.019 175.466 175.510 -0.041 0.000 1.206 269 N CA -0.119 52.934 53.050 0.004 0.000 0.832 269 N CB 0.463 38.942 38.487 -0.013 0.000 1.037 269 N HN 0.106 nan 8.380 nan 0.000 0.467 270 V N 1.033 120.916 119.914 -0.052 0.000 2.008 270 V HA 0.151 4.290 4.120 0.032 0.000 0.262 270 V C 0.729 176.697 176.094 -0.210 0.000 1.580 270 V CA 0.368 62.573 62.300 -0.159 0.000 1.515 270 V CB -0.623 31.046 31.823 -0.256 0.000 1.474 270 V HN 0.439 nan 8.190 nan 0.000 0.504 271 E N 0.238 120.307 120.200 -0.219 0.000 2.097 271 E HA -0.075 4.294 4.350 0.032 0.000 0.231 271 E C 1.678 178.106 176.600 -0.285 0.000 1.073 271 E CA 0.933 57.142 56.400 -0.319 0.000 1.554 271 E CB 0.280 29.965 29.700 -0.025 0.000 3.728 271 E HN 0.458 nan 8.360 nan 0.000 1.007 272 T N 1.907 116.365 114.554 -0.160 0.000 2.684 272 T HA -0.165 4.204 4.350 0.032 0.000 0.267 272 T C 1.652 176.252 174.700 -0.167 0.000 1.036 272 T CA 1.904 63.924 62.100 -0.133 0.000 1.148 272 T CB -0.236 68.579 68.868 -0.089 0.000 0.863 272 T HN 0.266 nan 8.240 nan 0.000 0.436 273 E N 0.416 120.512 120.200 -0.175 0.000 2.049 273 E HA -0.184 4.184 4.350 0.032 0.000 0.198 273 E C 2.102 178.574 176.600 -0.213 0.000 1.007 273 E CA 1.263 57.557 56.400 -0.176 0.000 0.809 273 E CB -0.121 29.482 29.700 -0.161 0.000 0.749 273 E HN 0.271 nan 8.360 nan 0.000 0.450 274 I N 1.619 122.008 120.570 -0.302 0.000 2.208 274 I HA -0.245 3.944 4.170 0.032 0.000 0.245 274 I C 2.334 178.295 176.117 -0.260 0.000 1.097 274 I CA 1.389 62.480 61.300 -0.349 0.000 1.363 274 I CB -1.303 36.261 38.000 -0.728 0.000 1.051 274 I HN 0.228 nan 8.210 nan 0.000 0.413 275 E N 0.513 120.565 120.200 -0.247 0.000 2.153 275 E HA -0.147 4.222 4.350 0.032 0.000 0.194 275 E C 2.377 178.900 176.600 -0.128 0.000 0.988 275 E CA 0.950 57.255 56.400 -0.159 0.000 0.811 275 E CB -0.116 29.507 29.700 -0.129 0.000 0.746 275 E HN 0.514 nan 8.360 nan 0.000 0.466 276 I N 0.678 121.162 120.570 -0.144 0.000 2.163 276 I HA -0.251 3.938 4.170 0.032 0.000 0.240 276 I C 2.392 178.413 176.117 -0.159 0.000 1.081 276 I CA 0.779 61.996 61.300 -0.138 0.000 1.353 276 I CB -0.241 37.672 38.000 -0.146 0.000 1.054 276 I HN 0.043 nan 8.210 nan 0.000 0.407 277 L N 0.491 121.598 121.223 -0.194 0.000 2.187 277 L HA -0.224 4.135 4.340 0.032 0.000 0.213 277 L C 2.479 179.266 176.870 -0.137 0.000 1.100 277 L CA 1.254 55.952 54.840 -0.236 0.000 0.765 277 L CB -0.575 41.352 42.059 -0.221 0.000 0.904 277 L HN 0.250 nan 8.230 nan 0.000 0.437 278 K N 0.290 120.629 120.400 -0.102 0.000 2.217 278 K HA -0.111 4.228 4.320 0.032 0.000 0.202 278 K C 1.981 178.560 176.600 -0.035 0.000 1.051 278 K CA 0.726 56.980 56.287 -0.054 0.000 0.952 278 K CB 0.200 32.667 32.500 -0.056 0.000 0.736 278 K HN 0.243 nan 8.250 nan 0.000 0.453 279 K N 0.529 120.898 120.400 -0.051 0.000 2.211 279 K HA -0.019 4.320 4.320 0.032 0.000 0.203 279 K C 0.439 177.052 176.600 0.022 0.000 1.050 279 K CA 0.382 56.655 56.287 -0.023 0.000 0.945 279 K CB -0.064 32.410 32.500 -0.043 0.000 0.732 279 K HN 0.146 nan 8.250 nan 0.000 0.451 280 L N 2.486 123.719 121.223 0.017 0.000 2.534 280 L HA -0.037 4.322 4.340 0.032 0.000 0.271 280 L C 0.168 177.125 176.870 0.145 0.000 1.178 280 L CA -0.042 54.877 54.840 0.133 0.000 0.907 280 L CB -0.159 41.933 42.059 0.055 0.000 1.164 280 L HN 0.050 nan 8.230 nan 0.000 0.482 281 N N 2.793 121.623 118.700 0.217 0.000 2.727 281 N HA 0.201 4.960 4.740 0.032 0.000 0.252 281 N C -1.287 174.157 175.510 -0.110 0.000 1.283 281 N CA -0.348 52.739 53.050 0.062 0.000 0.782 281 N CB 0.347 38.872 38.487 0.063 0.000 1.199 281 N HN 0.482 nan 8.380 nan 0.000 0.520 282 H N 2.529 121.404 119.070 -0.326 0.000 2.771 282 H HA 0.396 4.971 4.556 0.032 0.000 0.361 282 H C -2.190 173.012 175.328 -0.211 0.000 1.108 282 H CA -1.658 54.103 56.048 -0.478 0.000 1.201 282 H CB 2.704 31.892 29.762 -0.957 0.000 1.681 282 H HN 0.235 nan 8.280 nan 0.000 0.534 283 P HA -0.045 nan 4.420 nan 0.000 0.228 283 P C 0.686 178.085 177.300 0.165 0.000 1.151 283 P CA 0.677 63.782 63.100 0.008 0.000 0.770 283 P CB 0.084 31.737 31.700 -0.080 0.000 0.786 284 C N -0.213 119.325 119.300 0.398 0.000 2.688 284 C HA 0.412 4.890 4.460 0.032 0.000 0.297 284 C C 0.918 175.938 174.990 0.050 0.000 1.308 284 C CA -0.263 58.865 59.018 0.184 0.000 1.726 284 C CB -1.406 26.410 27.740 0.126 0.000 1.982 284 C HN 0.114 nan 8.230 nan 0.000 0.604 285 I N 0.859 121.478 120.570 0.081 0.000 2.534 285 I HA 0.303 4.492 4.170 0.032 0.000 0.288 285 I C -0.331 175.854 176.117 0.114 0.000 1.077 285 I CA -0.543 60.815 61.300 0.097 0.000 1.051 285 I CB 1.347 39.414 38.000 0.111 0.000 1.234 285 I HN -0.125 nan 8.210 nan 0.000 0.425 286 I N 6.622 127.266 120.570 0.124 0.000 2.828 286 I HA -0.056 4.133 4.170 0.032 0.000 0.292 286 I C 0.538 176.725 176.117 0.117 0.000 1.206 286 I CA 0.455 61.816 61.300 0.101 0.000 1.420 286 I CB -0.014 38.037 38.000 0.086 0.000 1.368 286 I HN 0.411 nan 8.210 nan 0.000 0.556 287 K N 7.805 128.250 120.400 0.075 0.000 2.322 287 K HA 0.308 4.647 4.320 0.032 0.000 0.283 287 K C -0.170 176.469 176.600 0.065 0.000 1.042 287 K CA -0.441 55.884 56.287 0.064 0.000 0.958 287 K CB 0.964 33.491 32.500 0.044 0.000 0.984 287 K HN 0.428 nan 8.250 nan 0.000 0.473 288 I N 3.670 124.277 120.570 0.062 0.000 2.278 288 I HA 0.022 4.211 4.170 0.032 0.000 0.296 288 I C 1.590 177.736 176.117 0.047 0.000 1.121 288 I CA 0.006 61.340 61.300 0.057 0.000 1.267 288 I CB 0.477 38.505 38.000 0.047 0.000 1.447 288 I HN 0.499 nan 8.210 nan 0.000 0.509 289 K N 3.774 124.206 120.400 0.053 0.000 2.288 289 K HA -0.026 4.313 4.320 0.032 0.000 0.201 289 K C 0.504 177.145 176.600 0.069 0.000 1.048 289 K CA 0.898 57.224 56.287 0.065 0.000 0.956 289 K CB 0.219 32.767 32.500 0.081 0.000 0.746 289 K HN 0.607 nan 8.250 nan 0.000 0.461 290 N N -1.982 116.749 118.700 0.051 0.000 3.533 290 N HA 0.149 4.908 4.740 0.032 0.000 0.229 290 N C -2.236 173.286 175.510 0.019 0.000 1.418 290 N CA -0.626 52.423 53.050 -0.002 0.000 0.880 290 N CB 0.630 39.125 38.487 0.014 0.000 1.415 290 N HN -0.078 nan 8.380 nan 0.000 0.491 291 F N 1.056 120.784 119.950 -0.369 0.000 2.628 291 F HA 0.734 5.279 4.527 0.029 0.000 0.309 291 F C -1.924 173.547 175.800 -0.549 0.000 1.108 291 F CA -0.645 57.198 58.000 -0.261 0.000 0.971 291 F CB 1.110 40.052 39.000 -0.097 0.000 1.279 291 F HN 0.349 nan 8.300 nan 0.000 0.441 292 F N 4.061 123.572 119.950 -0.732 0.000 2.579 292 F HA 0.278 4.822 4.527 0.028 0.000 0.325 292 F C -0.775 174.579 175.800 -0.744 0.000 1.162 292 F CA -0.857 56.825 58.000 -0.530 0.000 0.946 292 F CB 1.474 40.378 39.000 -0.160 0.000 1.211 292 F HN 0.330 nan 8.300 nan 0.000 0.447 293 D N 2.994 123.146 120.400 -0.414 0.000 2.396 293 D HA 0.684 5.343 4.640 0.032 0.000 0.225 293 D C -0.309 175.959 176.300 -0.053 0.000 1.121 293 D CA 0.292 54.183 54.000 -0.181 0.000 0.853 293 D CB 1.373 42.258 40.800 0.141 0.000 1.043 293 D HN 0.654 nan 8.370 nan 0.000 0.500 294 A N 4.036 126.818 122.820 -0.063 0.000 1.893 294 A HA 0.212 4.551 4.320 0.032 0.000 0.175 294 A C 1.300 178.852 177.584 -0.054 0.000 1.480 294 A CA -0.133 51.901 52.037 -0.006 0.000 2.061 294 A CB 0.058 19.104 19.000 0.076 0.000 2.260 294 A HN 0.350 nan 8.150 nan 0.000 1.021 295 E N 0.427 120.660 120.200 0.056 0.000 2.072 295 E HA -0.013 4.356 4.350 0.032 0.000 0.190 295 E C 0.260 176.797 176.600 -0.104 0.000 0.982 295 E CA 1.674 58.083 56.400 0.015 0.000 0.803 295 E CB 0.095 29.867 29.700 0.120 0.000 0.755 295 E HN 0.534 nan 8.360 nan 0.000 0.453 296 D N -2.425 117.855 120.400 -0.200 0.000 2.460 296 D HA 0.018 4.677 4.640 0.032 0.000 0.263 296 D C -0.827 175.310 176.300 -0.272 0.000 1.209 296 D CA -0.165 53.654 54.000 -0.302 0.000 0.818 296 D CB 1.059 41.634 40.800 -0.374 0.000 1.239 296 D HN -0.020 nan 8.370 nan 0.000 0.530 297 Y N -0.018 120.155 120.300 -0.211 0.000 2.656 297 Y HA -0.269 4.296 4.550 0.026 0.000 0.032 297 Y C -1.132 174.590 175.900 -0.295 0.000 1.862 297 Y CA -0.225 57.790 58.100 -0.141 0.000 1.309 297 Y CB -2.026 36.465 38.460 0.052 0.000 1.965 297 Y HN -0.019 nan 8.280 nan 0.000 0.275 298 Y N 3.660 124.003 120.300 0.072 0.000 2.350 298 Y HA 0.736 5.306 4.550 0.033 0.000 0.338 298 Y C 0.257 176.238 175.900 0.135 0.000 0.961 298 Y CA -1.139 57.030 58.100 0.115 0.000 1.100 298 Y CB 1.398 39.942 38.460 0.141 0.000 1.179 298 Y HN 0.352 nan 8.280 nan 0.000 0.454 299 I N 4.256 124.998 120.570 0.286 0.000 2.420 299 I HA 0.329 4.518 4.170 0.032 0.000 0.282 299 I C -0.901 175.295 176.117 0.133 0.000 1.019 299 I CA -0.903 60.554 61.300 0.261 0.000 1.130 299 I CB 1.226 39.374 38.000 0.248 0.000 1.262 299 I HN 0.253 nan 8.210 nan 0.000 0.454 300 V N 7.464 127.426 119.914 0.079 0.000 2.455 300 V HA 0.361 4.500 4.120 0.032 0.000 0.273 300 V C 0.243 176.342 176.094 0.008 0.000 1.045 300 V CA -0.106 62.175 62.300 -0.033 0.000 0.976 300 V CB 0.948 32.691 31.823 -0.133 0.000 0.993 300 V HN 0.498 nan 8.190 nan 0.000 0.475 301 L N 2.990 124.209 121.223 -0.008 0.000 2.301 301 L HA 0.498 4.857 4.340 0.032 0.000 0.264 301 L C 1.346 178.217 176.870 0.001 0.000 1.016 301 L CA -0.607 54.242 54.840 0.016 0.000 0.821 301 L CB 1.877 43.950 42.059 0.024 0.000 1.346 301 L HN 0.501 nan 8.230 nan 0.000 0.429 302 E N 0.655 120.865 120.200 0.016 0.000 2.070 302 E HA -0.168 4.201 4.350 0.032 0.000 0.197 302 E C -0.012 176.582 176.600 -0.011 0.000 1.004 302 E CA 1.172 57.578 56.400 0.011 0.000 0.805 302 E CB 0.087 29.799 29.700 0.019 0.000 0.744 302 E HN 0.449 nan 8.360 nan 0.000 0.451 303 L N 0.442 121.655 121.223 -0.017 0.000 2.827 303 L HA -0.165 4.194 4.340 0.032 0.000 0.637 303 L C -1.005 175.850 176.870 -0.024 0.000 1.007 303 L CA 0.116 54.937 54.840 -0.032 0.000 1.336 303 L CB -0.214 41.807 42.059 -0.064 0.000 1.826 303 L HN -0.002 nan 8.230 nan 0.000 0.871 304 M N 3.311 122.900 119.600 -0.018 0.000 2.233 304 M HA 0.205 4.704 4.480 0.032 0.000 0.350 304 M C 1.419 177.712 176.300 -0.013 0.000 1.176 304 M CA 0.315 55.606 55.300 -0.014 0.000 1.150 304 M CB 1.084 33.673 32.600 -0.018 0.000 1.530 304 M HN 0.597 nan 8.290 nan 0.000 0.459 305 E N 1.375 121.571 120.200 -0.007 0.000 2.285 305 E HA 0.067 4.436 4.350 0.032 0.000 0.194 305 E C 1.544 178.146 176.600 0.004 0.000 0.997 305 E CA 1.011 57.411 56.400 -0.000 0.000 0.845 305 E CB -0.003 29.701 29.700 0.007 0.000 0.782 305 E HN 0.924 nan 8.360 nan 0.000 0.491 306 G N -0.844 107.955 108.800 -0.001 0.000 3.141 306 G HA2 0.382 4.361 3.960 0.032 0.000 0.218 306 G HA3 0.382 4.361 3.960 0.032 0.000 0.218 306 G C 0.769 175.670 174.900 0.001 0.000 1.170 306 G CA 0.187 45.288 45.100 0.002 0.000 0.769 306 G HN 0.529 nan 8.290 nan 0.000 0.546 307 G N 0.287 109.087 108.800 0.001 0.000 2.645 307 G HA2 -0.240 3.739 3.960 0.032 0.000 0.246 307 G HA3 -0.240 3.739 3.960 0.032 0.000 0.246 307 G C -0.266 174.639 174.900 0.009 0.000 1.322 307 G CA -0.271 44.836 45.100 0.012 0.000 0.898 307 G HN 0.489 nan 8.290 nan 0.000 0.573 308 E N 0.034 120.260 120.200 0.042 0.000 2.331 308 E HA 0.342 4.711 4.350 0.032 0.000 0.272 308 E C 1.403 178.042 176.600 0.064 0.000 1.036 308 E CA -0.666 55.770 56.400 0.059 0.000 0.864 308 E CB 1.387 31.163 29.700 0.126 0.000 1.035 308 E HN 0.435 nan 8.360 nan 0.000 0.408 309 L N 4.138 125.381 121.223 0.033 0.000 2.353 309 L HA -0.145 4.214 4.340 0.032 0.000 0.220 309 L C 1.577 178.512 176.870 0.108 0.000 1.133 309 L CA 1.490 56.352 54.840 0.036 0.000 0.798 309 L CB -0.483 41.573 42.059 -0.004 0.000 0.922 309 L HN 0.694 nan 8.230 nan 0.000 0.445 310 F N 1.610 121.559 119.950 -0.002 0.000 2.102 310 F HA -0.240 4.308 4.527 0.036 0.000 0.298 310 F C 2.160 177.976 175.800 0.028 0.000 1.105 310 F CA 1.989 60.001 58.000 0.019 0.000 1.239 310 F CB -0.321 38.686 39.000 0.012 0.000 0.991 310 F HN 0.207 nan 8.300 nan 0.000 0.474 311 D N 0.176 120.545 120.400 -0.052 0.000 2.263 311 D HA -0.174 4.485 4.640 0.032 0.000 0.208 311 D C 1.942 178.160 176.300 -0.138 0.000 0.971 311 D CA 0.988 54.898 54.000 -0.150 0.000 0.867 311 D CB -0.237 40.571 40.800 0.014 0.000 0.929 311 D HN 0.279 nan 8.370 nan 0.000 0.492 312 K N 0.485 120.844 120.400 -0.069 0.000 2.296 312 K HA -0.046 4.293 4.320 0.032 0.000 0.200 312 K C 1.736 178.304 176.600 -0.053 0.000 1.048 312 K CA 0.338 56.612 56.287 -0.021 0.000 0.966 312 K CB 0.370 32.908 32.500 0.063 0.000 0.754 312 K HN 0.111 nan 8.250 nan 0.000 0.466 313 V N -2.720 117.128 119.914 -0.111 0.000 3.528 313 V HA 0.271 4.410 4.120 0.032 0.000 0.294 313 V C 0.742 176.727 176.094 -0.182 0.000 1.404 313 V CA -0.638 61.598 62.300 -0.107 0.000 1.065 313 V CB 0.224 32.022 31.823 -0.043 0.000 0.904 313 V HN -0.114 nan 8.190 nan 0.000 0.435 314 V N 2.770 122.482 119.914 -0.336 0.000 2.843 314 V HA 0.536 4.675 4.120 0.032 0.000 0.305 314 V C 1.438 177.428 176.094 -0.173 0.000 1.065 314 V CA 1.641 63.717 62.300 -0.373 0.000 1.116 314 V CB 0.558 32.025 31.823 -0.594 0.000 0.968 314 V HN 1.228 nan 8.190 nan 0.000 0.487 315 G N 5.145 113.879 108.800 -0.110 0.000 2.171 315 G HA2 -0.225 3.754 3.960 0.032 0.000 0.238 315 G HA3 -0.225 3.754 3.960 0.032 0.000 0.238 315 G C 0.323 175.201 174.900 -0.037 0.000 1.039 315 G CA 0.321 45.388 45.100 -0.056 0.000 0.759 315 G HN 1.255 nan 8.290 nan 0.000 0.501 316 N N -1.448 117.239 118.700 -0.022 0.000 2.713 316 N HA -0.178 4.581 4.740 0.032 0.000 0.251 316 N C 0.778 176.277 175.510 -0.018 0.000 1.117 316 N CA 2.132 55.183 53.050 0.003 0.000 0.770 316 N CB -0.810 37.683 38.487 0.010 0.000 1.137 316 N HN 1.213 nan 8.380 nan 0.000 0.566 317 K N 0.598 120.974 120.400 -0.041 0.000 2.118 317 K HA 0.443 4.782 4.320 0.032 0.000 0.267 317 K C 0.578 177.140 176.600 -0.063 0.000 0.991 317 K CA -0.800 55.456 56.287 -0.052 0.000 0.916 317 K CB 1.786 34.255 32.500 -0.052 0.000 1.041 317 K HN 0.128 nan 8.250 nan 0.000 0.455 318 R N 3.006 123.457 120.500 -0.081 0.000 2.758 318 R HA 0.419 4.778 4.340 0.032 0.000 0.265 318 R C -0.813 175.435 176.300 -0.087 0.000 1.016 318 R CA -0.837 55.200 56.100 -0.105 0.000 1.040 318 R CB 0.583 30.782 30.300 -0.169 0.000 1.152 318 R HN 0.619 nan 8.270 nan 0.000 0.503 319 L N 1.294 122.466 121.223 -0.085 0.000 2.379 319 L HA 0.364 4.723 4.340 0.032 0.000 0.269 319 L C 0.859 177.674 176.870 -0.091 0.000 1.084 319 L CA -0.748 54.050 54.840 -0.070 0.000 0.802 319 L CB 0.970 43.001 42.059 -0.047 0.000 1.175 319 L HN 0.583 nan 8.230 nan 0.000 0.448 320 K N 1.613 121.961 120.400 -0.086 0.000 2.530 320 K HA -0.133 4.205 4.320 0.032 0.000 0.280 320 K C 1.020 177.576 176.600 -0.072 0.000 1.004 320 K CA 0.424 56.663 56.287 -0.081 0.000 1.071 320 K CB 0.487 32.937 32.500 -0.083 0.000 0.876 320 K HN 0.613 nan 8.250 nan 0.000 0.487 321 E N 3.027 123.206 120.200 -0.036 0.000 2.118 321 E HA -0.247 4.122 4.350 0.032 0.000 0.195 321 E C 1.602 178.234 176.600 0.053 0.000 0.992 321 E CA 1.348 57.777 56.400 0.047 0.000 0.804 321 E CB 0.056 29.808 29.700 0.087 0.000 0.741 321 E HN 0.752 nan 8.360 nan 0.000 0.458 322 A N 0.295 123.097 122.820 -0.030 0.000 1.908 322 A HA -0.197 4.142 4.320 0.032 0.000 0.218 322 A C 2.369 179.862 177.584 -0.151 0.000 1.181 322 A CA 2.153 54.134 52.037 -0.093 0.000 0.627 322 A CB -0.969 17.979 19.000 -0.086 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.445 323 T N -0.726 113.713 114.554 -0.191 0.000 2.746 323 T HA -0.185 4.183 4.350 0.032 0.000 0.267 323 T C 1.920 176.347 174.700 -0.455 0.000 1.039 323 T CA 1.461 63.323 62.100 -0.395 0.000 1.142 323 T CB -0.786 67.825 68.868 -0.429 0.000 0.866 323 T HN 0.571 nan 8.240 nan 0.000 0.444 324 C N 1.358 120.550 119.300 -0.180 0.000 2.393 324 C HA -0.095 4.384 4.460 0.032 0.000 0.276 324 C C 2.778 177.880 174.990 0.187 0.000 1.215 324 C CA 0.714 59.760 59.018 0.046 0.000 1.743 324 C CB -0.822 27.012 27.740 0.157 0.000 2.044 324 C HN 0.575 nan 8.230 nan 0.000 0.464 325 K N 0.237 120.676 120.400 0.065 0.000 2.044 325 K HA -0.181 4.158 4.320 0.032 0.000 0.210 325 K C 2.108 178.669 176.600 -0.066 0.000 1.049 325 K CA 1.293 57.422 56.287 -0.263 0.000 0.927 325 K CB -0.446 31.609 32.500 -0.743 0.000 0.713 325 K HN 0.408 nan 8.250 nan 0.000 0.443 326 L N 0.708 121.877 121.223 -0.090 0.000 2.012 326 L HA -0.244 4.115 4.340 0.032 0.000 0.210 326 L C 2.002 179.011 176.870 0.232 0.000 1.073 326 L CA 1.910 56.757 54.840 0.012 0.000 0.748 326 L CB -0.755 41.285 42.059 -0.031 0.000 0.891 326 L HN 0.414 nan 8.230 nan 0.000 0.431 327 Y N -1.988 118.381 120.300 0.116 0.000 2.220 327 Y HA -0.311 4.259 4.550 0.033 0.000 0.291 327 Y C 2.521 178.504 175.900 0.138 0.000 1.129 327 Y CA 0.769 58.941 58.100 0.119 0.000 1.161 327 Y CB -0.299 38.234 38.460 0.123 0.000 0.997 327 Y HN 0.123 nan 8.280 nan 0.000 0.522 328 F N -0.136 119.959 119.950 0.241 0.000 2.234 328 F HA -0.248 4.297 4.527 0.031 0.000 0.299 328 F C 2.380 178.258 175.800 0.130 0.000 1.087 328 F CA 0.873 58.988 58.000 0.190 0.000 1.340 328 F CB -0.692 38.481 39.000 0.289 0.000 1.031 328 F HN 0.047 nan 8.300 nan 0.000 0.500 329 Y N 1.220 121.536 120.300 0.026 0.000 2.070 329 Y HA -0.320 4.249 4.550 0.031 0.000 0.280 329 Y C 2.512 178.247 175.900 -0.276 0.000 1.148 329 Y CA 2.373 60.384 58.100 -0.148 0.000 1.125 329 Y CB -0.849 37.485 38.460 -0.211 0.000 0.975 329 Y HN 0.151 nan 8.280 nan 0.000 0.492 330 Q N -0.380 119.319 119.800 -0.168 0.000 2.077 330 Q HA -0.289 4.069 4.340 0.032 0.000 0.206 330 Q C 2.414 178.251 176.000 -0.271 0.000 0.989 330 Q CA 2.304 57.957 55.803 -0.250 0.000 0.853 330 Q CB -0.353 28.380 28.738 -0.008 0.000 0.907 330 Q HN 0.574 nan 8.270 nan 0.000 0.418 331 M N 0.287 119.740 119.600 -0.246 0.000 2.082 331 M HA -0.240 4.259 4.480 0.032 0.000 0.258 331 M C 2.206 178.254 176.300 -0.420 0.000 1.069 331 M CA 1.552 56.660 55.300 -0.319 0.000 1.102 331 M CB -0.325 32.068 32.600 -0.345 0.000 1.336 331 M HN 0.225 nan 8.290 nan 0.000 0.404 332 L N -0.159 120.737 121.223 -0.545 0.000 2.012 332 L HA -0.271 4.088 4.340 0.032 0.000 0.210 332 L C 2.378 179.031 176.870 -0.362 0.000 1.073 332 L CA 1.304 55.871 54.840 -0.455 0.000 0.748 332 L CB -0.643 41.172 42.059 -0.407 0.000 0.891 332 L HN 0.369 nan 8.230 nan 0.000 0.431 333 L N -0.674 120.291 121.223 -0.429 0.000 1.990 333 L HA -0.273 4.085 4.340 0.032 0.000 0.213 333 L C 2.905 179.589 176.870 -0.311 0.000 1.072 333 L CA 1.516 56.161 54.840 -0.325 0.000 0.755 333 L CB -0.973 40.890 42.059 -0.327 0.000 0.889 333 L HN 0.303 nan 8.230 nan 0.000 0.432 334 A N -0.055 122.520 122.820 -0.409 0.000 1.873 334 A HA -0.192 4.147 4.320 0.032 0.000 0.218 334 A C 2.327 179.759 177.584 -0.254 0.000 1.193 334 A CA 2.223 53.980 52.037 -0.468 0.000 0.629 334 A CB -1.025 17.785 19.000 -0.317 0.000 0.826 334 A HN 0.214 nan 8.150 nan 0.000 0.447 335 V N -0.018 119.738 119.914 -0.265 0.000 2.287 335 V HA -0.356 3.783 4.120 0.032 0.000 0.248 335 V C 2.758 178.566 176.094 -0.477 0.000 1.053 335 V CA 2.493 64.591 62.300 -0.337 0.000 1.027 335 V CB -0.943 30.667 31.823 -0.356 0.000 0.646 335 V HN 0.788 nan 8.190 nan 0.000 0.447 336 Q N -0.835 118.781 119.800 -0.307 0.000 2.061 336 Q HA -0.294 4.065 4.340 0.032 0.000 0.204 336 Q C 2.226 178.204 176.000 -0.038 0.000 0.984 336 Q CA 2.555 58.264 55.803 -0.156 0.000 0.846 336 Q CB -0.415 28.281 28.738 -0.069 0.000 0.902 336 Q HN 0.766 nan 8.270 nan 0.000 0.421 337 Y N 0.595 120.808 120.300 -0.145 0.000 2.097 337 Y HA -0.268 4.301 4.550 0.031 0.000 0.282 337 Y C 1.803 177.679 175.900 -0.040 0.000 1.152 337 Y CA 1.884 59.948 58.100 -0.060 0.000 1.136 337 Y CB -0.312 38.101 38.460 -0.079 0.000 0.975 337 Y HN 0.137 nan 8.280 nan 0.000 0.498 338 L N -0.495 120.755 121.223 0.043 0.000 2.013 338 L HA -0.356 4.003 4.340 0.032 0.000 0.212 338 L C 2.499 179.384 176.870 0.025 0.000 1.073 338 L CA 2.071 56.917 54.840 0.010 0.000 0.753 338 L CB -0.850 41.277 42.059 0.114 0.000 0.890 338 L HN 0.443 nan 8.230 nan 0.000 0.432 339 H N -0.336 118.716 119.070 -0.030 0.000 2.290 339 H HA -0.187 4.388 4.556 0.031 0.000 0.298 339 H C 2.040 177.320 175.328 -0.080 0.000 1.087 339 H CA 1.382 57.412 56.048 -0.031 0.000 1.291 339 H CB 0.072 29.834 29.762 -0.000 0.000 1.369 339 H HN 0.491 nan 8.280 nan 0.000 0.492 340 E N 0.647 120.860 120.200 0.022 0.000 2.516 340 E HA -0.071 4.298 4.350 0.032 0.000 0.199 340 E C 0.431 176.934 176.600 -0.162 0.000 1.069 340 E CA 0.396 56.759 56.400 -0.062 0.000 0.876 340 E CB 0.023 29.692 29.700 -0.051 0.000 0.843 340 E HN 0.438 nan 8.360 nan 0.000 0.530 341 N N 0.839 119.400 118.700 -0.232 0.000 2.380 341 N HA 0.086 4.845 4.740 0.032 0.000 0.255 341 N C 0.396 175.815 175.510 -0.151 0.000 1.158 341 N CA 0.539 53.439 53.050 -0.250 0.000 0.878 341 N CB 1.176 39.407 38.487 -0.427 0.000 1.138 341 N HN 0.380 nan 8.380 nan 0.000 0.509 342 G N 1.218 109.961 108.800 -0.094 0.000 2.203 342 G HA2 -0.283 3.696 3.960 0.032 0.000 0.263 342 G HA3 -0.283 3.696 3.960 0.032 0.000 0.263 342 G C 0.031 174.893 174.900 -0.063 0.000 1.012 342 G CA 0.199 45.255 45.100 -0.074 0.000 0.749 342 G HN 0.403 nan 8.290 nan 0.000 0.512 343 I N 0.338 120.893 120.570 -0.025 0.000 2.389 343 I HA 0.468 4.657 4.170 0.032 0.000 0.288 343 I C 0.280 176.493 176.117 0.160 0.000 0.999 343 I CA -0.985 60.322 61.300 0.012 0.000 1.129 343 I CB 1.593 39.562 38.000 -0.053 0.000 1.288 343 I HN -0.051 nan 8.210 nan 0.000 0.444 344 I N 5.662 126.313 120.570 0.135 0.000 2.312 344 I HA 0.150 4.339 4.170 0.032 0.000 0.290 344 I C 1.390 177.673 176.117 0.277 0.000 1.008 344 I CA -0.376 61.063 61.300 0.232 0.000 1.226 344 I CB 1.077 39.152 38.000 0.125 0.000 1.371 344 I HN 0.674 nan 8.210 nan 0.000 0.468 345 H N 6.940 126.172 119.070 0.270 0.000 2.353 345 H HA -0.122 4.452 4.556 0.030 0.000 0.300 345 H C 1.841 177.289 175.328 0.200 0.000 1.090 345 H CA 1.923 58.111 56.048 0.233 0.000 1.327 345 H CB 0.396 30.243 29.762 0.141 0.000 1.383 345 H HN 0.677 nan 8.280 nan 0.000 0.508 346 R N 0.515 121.259 120.500 0.407 0.000 3.902 346 R HA -0.214 4.145 4.340 0.032 0.000 0.445 346 R C -0.856 175.632 176.300 0.313 0.000 0.709 346 R CA 1.792 58.102 56.100 0.350 0.000 1.607 346 R CB -1.798 28.735 30.300 0.388 0.000 2.233 346 R HN 0.522 nan 8.270 nan 0.000 0.430 347 D N 0.602 121.228 120.400 0.376 0.000 2.364 347 D HA 0.307 4.966 4.640 0.032 0.000 0.251 347 D C -1.617 174.705 176.300 0.037 0.000 1.282 347 D CA -0.450 53.647 54.000 0.161 0.000 0.927 347 D CB 0.450 41.206 40.800 -0.074 0.000 1.267 347 D HN 0.060 nan 8.370 nan 0.000 0.531 348 L N 3.869 124.998 121.223 -0.156 0.000 2.280 348 L HA 0.581 4.940 4.340 0.032 0.000 0.287 348 L C -0.474 176.094 176.870 -0.504 0.000 1.023 348 L CA -0.173 54.398 54.840 -0.449 0.000 0.819 348 L CB 0.790 42.628 42.059 -0.369 0.000 1.212 348 L HN 0.429 nan 8.230 nan 0.000 0.420 349 K N 3.439 123.512 120.400 -0.544 0.000 2.556 349 K HA 0.597 4.936 4.320 0.032 0.000 0.274 349 K C -2.688 173.718 176.600 -0.325 0.000 0.966 349 K CA -1.703 54.163 56.287 -0.703 0.000 0.865 349 K CB 1.205 32.992 32.500 -1.187 0.000 1.444 349 K HN -0.015 nan 8.250 nan 0.000 0.433 350 P HA -0.308 nan 4.420 nan 0.000 0.219 350 P C 0.735 178.059 177.300 0.040 0.000 1.153 350 P CA 1.806 64.934 63.100 0.047 0.000 0.865 350 P CB 0.069 31.924 31.700 0.259 0.000 0.788 351 E N -1.282 118.889 120.200 -0.048 0.000 2.435 351 E HA -0.054 4.315 4.350 0.032 0.000 0.195 351 E C 1.058 177.593 176.600 -0.108 0.000 1.029 351 E CA 0.691 57.046 56.400 -0.075 0.000 0.865 351 E CB -1.115 28.445 29.700 -0.234 0.000 0.833 351 E HN 0.427 nan 8.360 nan 0.000 0.510 352 N N 0.508 119.114 118.700 -0.156 0.000 2.422 352 N HA 0.038 4.797 4.740 0.032 0.000 0.181 352 N C -0.305 175.116 175.510 -0.149 0.000 1.080 352 N CA -0.042 52.910 53.050 -0.163 0.000 0.893 352 N CB 0.799 39.150 38.487 -0.227 0.000 0.973 352 N HN -0.093 nan 8.380 nan 0.000 0.456 353 V N 2.665 122.502 119.914 -0.129 0.000 2.385 353 V HA 0.268 4.407 4.120 0.032 0.000 0.269 353 V C -0.088 175.951 176.094 -0.093 0.000 1.043 353 V CA -0.305 61.925 62.300 -0.116 0.000 0.906 353 V CB 1.032 32.792 31.823 -0.104 0.000 0.995 353 V HN 0.136 nan 8.190 nan 0.000 0.467 354 L N 5.893 127.060 121.223 -0.094 0.000 2.331 354 L HA 0.637 4.996 4.340 0.032 0.000 0.275 354 L C -0.523 176.279 176.870 -0.113 0.000 1.022 354 L CA -0.690 54.102 54.840 -0.079 0.000 0.812 354 L CB 1.778 43.806 42.059 -0.052 0.000 1.257 354 L HN 0.411 nan 8.230 nan 0.000 0.435 355 L N 0.765 121.925 121.223 -0.106 0.000 2.317 355 L HA 0.345 4.704 4.340 0.032 0.000 0.281 355 L C 1.153 177.988 176.870 -0.059 0.000 1.024 355 L CA -0.443 54.319 54.840 -0.130 0.000 0.810 355 L CB 1.809 43.783 42.059 -0.142 0.000 1.240 355 L HN 0.766 nan 8.230 nan 0.000 0.427 356 S N 0.347 116.023 115.700 -0.041 0.000 2.423 356 S HA -0.033 4.456 4.470 0.032 0.000 0.231 356 S C 0.789 175.390 174.600 0.002 0.000 1.014 356 S CA 0.550 58.744 58.200 -0.010 0.000 0.965 356 S CB -0.139 63.065 63.200 0.005 0.000 0.785 356 S HN 0.793 nan 8.310 nan 0.000 0.495 357 S N -0.906 114.799 115.700 0.009 0.000 2.705 357 S HA 0.538 5.027 4.470 0.032 0.000 0.280 357 S C 0.079 174.696 174.600 0.027 0.000 1.174 357 S CA -0.726 57.486 58.200 0.020 0.000 0.823 357 S CB 1.122 64.338 63.200 0.027 0.000 1.162 357 S HN -0.063 nan 8.310 nan 0.000 0.487 358 Q N 0.751 120.569 119.800 0.030 0.000 2.167 358 Q HA 0.197 4.556 4.340 0.032 0.000 0.202 358 Q C 0.017 176.046 176.000 0.049 0.000 0.970 358 Q CA 1.334 57.157 55.803 0.035 0.000 0.855 358 Q CB -0.412 28.343 28.738 0.028 0.000 0.911 358 Q HN 0.754 nan 8.270 nan 0.000 0.438 359 E N 0.185 120.416 120.200 0.051 0.000 2.413 359 E HA -0.092 4.277 4.350 0.032 0.000 0.263 359 E C 0.444 177.104 176.600 0.100 0.000 1.015 359 E CA -0.042 56.394 56.400 0.061 0.000 0.916 359 E CB 0.547 30.278 29.700 0.052 0.000 0.947 359 E HN 0.243 nan 8.360 nan 0.000 0.440 360 E N 1.777 122.032 120.200 0.093 0.000 2.072 360 E HA -0.150 4.219 4.350 0.032 0.000 0.191 360 E C -0.242 176.457 176.600 0.165 0.000 0.985 360 E CA 0.738 57.213 56.400 0.125 0.000 0.801 360 E CB 0.306 30.032 29.700 0.042 0.000 0.750 360 E HN 0.393 nan 8.360 nan 0.000 0.452 361 D N 0.690 121.155 120.400 0.108 0.000 2.374 361 D HA 0.111 4.770 4.640 0.032 0.000 0.240 361 D C -0.404 175.990 176.300 0.155 0.000 1.229 361 D CA 0.109 54.184 54.000 0.126 0.000 0.895 361 D CB 0.438 41.277 40.800 0.064 0.000 1.046 361 D HN 0.183 nan 8.370 nan 0.000 0.498 362 C N 0.875 120.317 119.300 0.236 0.000 3.332 362 C HA 0.596 5.075 4.460 0.032 0.000 0.329 362 C C -0.557 174.534 174.990 0.168 0.000 1.434 362 C CA -1.153 57.959 59.018 0.157 0.000 1.314 362 C CB 0.330 28.132 27.740 0.104 0.000 1.664 362 C HN 0.434 nan 8.230 nan 0.000 0.457 363 L N 1.594 122.880 121.223 0.104 0.000 2.397 363 L HA 0.445 4.804 4.340 0.032 0.000 0.271 363 L C -0.267 176.614 176.870 0.018 0.000 1.148 363 L CA -0.196 54.710 54.840 0.111 0.000 0.825 363 L CB 0.759 42.871 42.059 0.089 0.000 1.117 363 L HN 0.538 nan 8.230 nan 0.000 0.456 364 I N 3.247 123.827 120.570 0.016 0.000 2.412 364 I HA 0.338 4.527 4.170 0.032 0.000 0.296 364 I C -0.160 175.937 176.117 -0.033 0.000 0.987 364 I CA -0.302 60.944 61.300 -0.091 0.000 1.180 364 I CB 1.418 39.337 38.000 -0.134 0.000 1.340 364 I HN 0.443 nan 8.210 nan 0.000 0.455 365 K N 6.643 127.009 120.400 -0.056 0.000 2.422 365 K HA 0.625 4.964 4.320 0.032 0.000 0.251 365 K C -1.164 175.406 176.600 -0.049 0.000 0.933 365 K CA -0.706 55.566 56.287 -0.025 0.000 0.798 365 K CB 2.534 35.034 32.500 0.000 0.000 1.238 365 K HN 0.406 nan 8.250 nan 0.000 0.428 366 I N 2.056 122.606 120.570 -0.034 0.000 2.437 366 I HA 0.304 4.493 4.170 0.032 0.000 0.298 366 I C 0.127 176.200 176.117 -0.073 0.000 0.984 366 I CA -0.266 60.993 61.300 -0.068 0.000 1.214 366 I CB 1.858 39.821 38.000 -0.062 0.000 1.365 366 I HN 0.671 nan 8.210 nan 0.000 0.469 367 T N 1.313 115.767 114.554 -0.168 0.000 2.742 367 T HA 0.384 4.753 4.350 0.032 0.000 0.282 367 T C -1.316 173.100 174.700 -0.473 0.000 1.025 367 T CA -0.745 61.188 62.100 -0.278 0.000 1.020 367 T CB 1.279 70.071 68.868 -0.126 0.000 1.317 367 T HN 0.548 nan 8.240 nan 0.000 0.538 368 D N 0.089 120.203 120.400 -0.476 0.000 4.465 368 D HA -0.126 4.533 4.640 0.032 0.000 0.244 368 D C -0.914 174.950 176.300 -0.726 0.000 1.062 368 D CA 0.523 54.294 54.000 -0.382 0.000 1.227 368 D CB -1.113 39.586 40.800 -0.168 0.000 0.829 368 D HN 0.583 nan 8.370 nan 0.000 0.402 369 F N -0.240 119.615 119.950 -0.158 0.000 2.772 369 F HA 0.344 4.891 4.527 0.033 0.000 0.302 369 F C 2.090 177.824 175.800 -0.110 0.000 1.136 369 F CA -0.153 57.707 58.000 -0.233 0.000 1.322 369 F CB 0.889 39.785 39.000 -0.172 0.000 0.967 369 F HN 0.385 nan 8.300 nan 0.000 0.513 370 G N -1.173 107.655 108.800 0.047 0.000 2.572 370 G HA2 -0.121 3.857 3.960 0.032 0.000 0.216 370 G HA3 -0.121 3.857 3.960 0.032 0.000 0.216 370 G C 1.309 176.283 174.900 0.123 0.000 1.133 370 G CA 0.490 45.643 45.100 0.089 0.000 0.791 370 G HN 0.446 nan 8.290 nan 0.000 0.538 371 H N -0.321 118.743 119.070 -0.009 0.000 2.885 371 H HA 0.136 4.709 4.556 0.028 0.000 0.260 371 H C 1.320 176.690 175.328 0.070 0.000 0.985 371 H CA 0.354 56.427 56.048 0.043 0.000 1.210 371 H CB 0.747 30.549 29.762 0.066 0.000 1.466 371 H HN 0.423 nan 8.280 nan 0.000 0.493 372 S N 1.853 117.628 115.700 0.126 0.000 2.584 372 S HA 0.096 4.585 4.470 0.032 0.000 0.270 372 S C 0.241 174.861 174.600 0.032 0.000 1.346 372 S CA -0.692 57.569 58.200 0.102 0.000 1.018 372 S CB 1.269 64.528 63.200 0.099 0.000 0.899 372 S HN 0.364 nan 8.310 nan 0.000 0.542 373 K N 0.945 121.330 120.400 -0.023 0.000 2.339 373 K HA 0.590 4.929 4.320 0.032 0.000 0.264 373 K C -1.294 175.236 176.600 -0.117 0.000 0.986 373 K CA -0.433 55.765 56.287 -0.149 0.000 0.866 373 K CB 0.530 32.789 32.500 -0.402 0.000 1.103 373 K HN 0.629 nan 8.250 nan 0.000 0.441 374 I N 6.688 127.189 120.570 -0.116 0.000 2.312 374 I HA 0.201 4.390 4.170 0.032 0.000 0.290 374 I C 0.393 176.440 176.117 -0.116 0.000 1.008 374 I CA -0.683 60.548 61.300 -0.116 0.000 1.226 374 I CB 0.409 38.335 38.000 -0.124 0.000 1.371 374 I HN 0.762 nan 8.210 nan 0.000 0.468 375 L N 4.296 125.453 121.223 -0.110 0.000 5.531 375 L HA -0.367 3.992 4.340 0.032 0.000 0.053 375 L C 1.936 178.742 176.870 -0.107 0.000 2.831 375 L CA 1.308 56.088 54.840 -0.100 0.000 1.552 375 L CB -1.709 40.296 42.059 -0.091 0.000 2.889 375 L HN 0.759 nan 8.230 nan 0.000 0.964 376 G N -0.348 108.393 108.800 -0.099 0.000 2.404 376 G HA2 0.000 3.979 3.960 0.032 0.000 0.215 376 G HA3 0.000 3.979 3.960 0.032 0.000 0.215 376 G C 0.448 175.266 174.900 -0.137 0.000 1.174 376 G CA 1.222 46.259 45.100 -0.105 0.000 0.780 376 G HN 0.633 nan 8.290 nan 0.000 0.537 377 E N -0.279 119.845 120.200 -0.128 0.000 2.239 377 E HA 0.483 4.852 4.350 0.032 0.000 0.261 377 E C -0.631 175.876 176.600 -0.153 0.000 1.016 377 E CA -0.634 55.687 56.400 -0.132 0.000 0.882 377 E CB 1.023 30.666 29.700 -0.095 0.000 1.190 377 E HN -0.015 nan 8.360 nan 0.000 0.415 378 T N 1.092 115.561 114.554 -0.142 0.000 2.884 378 T HA 0.137 4.506 4.350 0.032 0.000 0.298 378 T C 0.235 174.883 174.700 -0.086 0.000 0.998 378 T CA -0.700 61.329 62.100 -0.117 0.000 1.124 378 T CB 0.705 69.528 68.868 -0.076 0.000 0.931 378 T HN 0.549 nan 8.240 nan 0.000 0.531 379 S N 3.069 118.727 115.700 -0.071 0.000 2.546 379 S HA 0.034 4.523 4.470 0.032 0.000 0.290 379 S C 1.030 175.588 174.600 -0.071 0.000 1.290 379 S CA -0.615 57.546 58.200 -0.066 0.000 1.069 379 S CB -0.181 62.999 63.200 -0.034 0.000 0.846 379 S HN 0.619 nan 8.310 nan 0.000 0.495 380 L N 2.940 124.114 121.223 -0.083 0.000 2.675 380 L HA 0.032 4.391 4.340 0.032 0.000 0.238 380 L C 2.080 178.895 176.870 -0.091 0.000 1.155 380 L CA 0.346 55.137 54.840 -0.083 0.000 0.881 380 L CB -0.730 41.276 42.059 -0.089 0.000 1.008 380 L HN 0.761 nan 8.230 nan 0.000 0.443 381 M N -1.119 118.431 119.600 -0.084 0.000 2.419 381 M HA -0.017 4.482 4.480 0.032 0.000 0.264 381 M C 1.462 177.729 176.300 -0.054 0.000 1.082 381 M CA 0.885 56.141 55.300 -0.073 0.000 1.119 381 M CB -0.047 32.524 32.600 -0.047 0.000 1.398 381 M HN 0.218 nan 8.290 nan 0.000 0.453 389 T N 0.322 114.601 114.554 -0.459 0.000 3.051 389 T HA -0.029 4.340 4.350 0.032 0.000 0.269 389 T C 0.982 175.534 174.700 -0.247 0.000 1.127 389 T CA 0.855 62.731 62.100 -0.373 0.000 1.107 389 T CB -0.596 68.059 68.868 -0.355 0.000 0.898 389 T HN 0.314 nan 8.240 nan 0.000 0.517 390 Y N 1.062 121.441 120.300 0.133 0.000 2.487 390 Y HA 0.246 4.814 4.550 0.030 0.000 0.339 390 Y C 0.539 176.586 175.900 0.244 0.000 1.191 390 Y CA -0.646 57.575 58.100 0.203 0.000 1.279 390 Y CB -0.673 37.859 38.460 0.119 0.000 1.122 390 Y HN 0.064 nan 8.280 nan 0.000 0.500 391 L N 1.465 122.817 121.223 0.214 0.000 2.281 391 L HA 0.413 4.772 4.340 0.032 0.000 0.285 391 L C 0.692 177.489 176.870 -0.122 0.000 1.074 391 L CA -0.648 54.228 54.840 0.060 0.000 0.817 391 L CB 0.338 42.380 42.059 -0.028 0.000 1.168 391 L HN 0.255 nan 8.230 nan 0.000 0.434 392 A N 6.949 129.594 122.820 -0.291 0.000 2.407 392 A HA 0.395 4.734 4.320 0.032 0.000 0.248 392 A C -1.413 175.780 177.584 -0.651 0.000 1.082 392 A CA -0.888 50.672 52.037 -0.797 0.000 0.785 392 A CB -0.060 18.650 19.000 -0.482 0.000 1.020 392 A HN 0.646 nan 8.150 nan 0.000 0.489 393 P HA -0.207 nan 4.420 nan 0.000 0.215 393 P C 1.346 178.452 177.300 -0.323 0.000 1.153 393 P CA 1.690 64.476 63.100 -0.523 0.000 0.853 393 P CB 0.106 31.484 31.700 -0.536 0.000 0.788 394 E N -0.101 119.922 120.200 -0.295 0.000 2.150 394 E HA -0.085 4.284 4.350 0.032 0.000 0.193 394 E C 1.420 177.916 176.600 -0.173 0.000 0.985 394 E CA 1.301 57.588 56.400 -0.188 0.000 0.814 394 E CB -1.204 28.409 29.700 -0.145 0.000 0.752 394 E HN 0.113 nan 8.360 nan 0.000 0.466 395 V N 1.476 121.266 119.914 -0.207 0.000 3.636 395 V HA 0.010 4.149 4.120 0.032 0.000 0.279 395 V C 1.898 177.893 176.094 -0.164 0.000 1.263 395 V CA 0.554 62.742 62.300 -0.187 0.000 1.182 395 V CB -0.673 31.027 31.823 -0.205 0.000 0.955 395 V HN 0.198 nan 8.190 nan 0.000 0.443 396 L N -1.322 119.801 121.223 -0.166 0.000 2.547 396 L HA 0.221 4.580 4.340 0.032 0.000 0.218 396 L C 1.035 177.839 176.870 -0.108 0.000 1.048 396 L CA 0.267 55.026 54.840 -0.136 0.000 0.859 396 L CB 0.318 42.283 42.059 -0.157 0.000 1.128 396 L HN 0.151 nan 8.230 nan 0.000 0.483 403 G N -1.527 107.296 108.800 0.038 0.000 2.237 403 G HA2 -0.187 3.792 3.960 0.032 0.000 0.153 403 G HA3 -0.187 3.792 3.960 0.032 0.000 0.153 403 G C -0.110 174.779 174.900 -0.019 0.000 1.039 403 G CA 0.451 45.542 45.100 -0.015 0.000 0.719 403 G HN 1.039 nan 8.290 nan 0.000 0.491 404 Y N 0.276 120.567 120.300 -0.015 0.000 2.719 404 Y HA 0.306 4.874 4.550 0.030 0.000 0.251 404 Y C 1.315 177.207 175.900 -0.012 0.000 1.159 404 Y CA -0.441 57.656 58.100 -0.006 0.000 1.166 404 Y CB 0.331 38.787 38.460 -0.007 0.000 1.219 404 Y HN 0.428 nan 8.280 nan 0.000 0.551 405 N N 0.720 119.506 118.700 0.144 0.000 2.317 405 N HA 0.005 4.764 4.740 0.032 0.000 0.245 405 N C 0.982 176.503 175.510 0.019 0.000 1.294 405 N CA -0.236 52.847 53.050 0.054 0.000 0.924 405 N CB 0.784 39.286 38.487 0.026 0.000 1.186 405 N HN 0.310 nan 8.380 nan 0.000 0.495 406 R N 0.742 121.185 120.500 -0.094 0.000 2.127 406 R HA -0.131 4.228 4.340 0.032 0.000 0.238 406 R C 1.857 178.153 176.300 -0.006 0.000 1.134 406 R CA 1.351 57.302 56.100 -0.249 0.000 0.975 406 R CB -0.785 29.213 30.300 -0.504 0.000 0.865 406 R HN 0.603 nan 8.270 nan 0.000 0.447 407 A N 1.277 124.128 122.820 0.052 0.000 2.076 407 A HA -0.113 4.226 4.320 0.032 0.000 0.220 407 A C 2.320 180.019 177.584 0.193 0.000 1.160 407 A CA 1.316 53.432 52.037 0.132 0.000 0.653 407 A CB -0.531 18.533 19.000 0.106 0.000 0.801 407 A HN 0.206 nan 8.150 nan 0.000 0.455 408 V N 0.105 120.118 119.914 0.164 0.000 2.407 408 V HA -0.211 3.928 4.120 0.032 0.000 0.248 408 V C 1.881 178.151 176.094 0.294 0.000 1.055 408 V CA 2.727 65.148 62.300 0.202 0.000 1.049 408 V CB -0.554 31.350 31.823 0.134 0.000 0.662 408 V HN 0.546 nan 8.190 nan 0.000 0.455 409 D N -0.633 119.937 120.400 0.284 0.000 2.144 409 D HA -0.126 4.533 4.640 0.032 0.000 0.200 409 D C 2.187 178.640 176.300 0.255 0.000 0.978 409 D CA 1.662 55.834 54.000 0.288 0.000 0.833 409 D CB -0.380 40.661 40.800 0.401 0.000 0.961 409 D HN 0.564 nan 8.370 nan 0.000 0.470 410 C N 0.714 120.186 119.300 0.287 0.000 2.432 410 C HA -0.123 4.356 4.460 0.032 0.000 0.277 410 C C 2.541 177.696 174.990 0.275 0.000 1.249 410 C CA -0.008 59.169 59.018 0.265 0.000 1.725 410 C CB -1.160 26.745 27.740 0.275 0.000 2.028 410 C HN 0.533 nan 8.230 nan 0.000 0.477 411 W N 1.764 123.150 121.300 0.143 0.000 2.304 411 W HA -0.232 4.446 4.660 0.030 0.000 0.315 411 W C 2.316 178.926 176.519 0.151 0.000 1.233 411 W CA 2.140 59.563 57.345 0.130 0.000 1.261 411 W CB -0.765 28.756 29.460 0.102 0.000 1.150 411 W HN 0.309 nan 8.180 nan 0.000 0.494 412 S N 1.302 117.150 115.700 0.248 0.000 2.359 412 S HA -0.209 4.280 4.470 0.032 0.000 0.224 412 S C 1.963 176.599 174.600 0.061 0.000 1.035 412 S CA 1.812 60.101 58.200 0.147 0.000 1.018 412 S CB -0.771 62.534 63.200 0.175 0.000 0.876 412 S HN 0.283 nan 8.310 nan 0.000 0.448 413 L N 0.814 122.099 121.223 0.103 0.000 2.083 413 L HA -0.105 4.254 4.340 0.032 0.000 0.209 413 L C 2.724 179.761 176.870 0.279 0.000 1.083 413 L CA 1.173 56.135 54.840 0.204 0.000 0.752 413 L CB -1.244 40.910 42.059 0.159 0.000 0.899 413 L HN 0.428 nan 8.230 nan 0.000 0.433 414 G N -0.101 108.747 108.800 0.079 0.000 2.446 414 G HA2 -0.221 3.758 3.960 0.032 0.000 0.217 414 G HA3 -0.221 3.758 3.960 0.032 0.000 0.217 414 G C 1.575 176.374 174.900 -0.168 0.000 1.168 414 G CA 1.040 46.077 45.100 -0.105 0.000 0.771 414 G HN 0.213 nan 8.290 nan 0.000 0.551 415 V N 1.219 120.990 119.914 -0.240 0.000 2.407 415 V HA -0.139 4.000 4.120 0.032 0.000 0.248 415 V C 2.785 178.918 176.094 0.066 0.000 1.055 415 V CA 1.491 63.703 62.300 -0.148 0.000 1.049 415 V CB -0.400 31.364 31.823 -0.099 0.000 0.662 415 V HN 0.406 nan 8.190 nan 0.000 0.455 416 I N -0.665 119.975 120.570 0.117 0.000 2.179 416 I HA -0.247 3.942 4.170 0.032 0.000 0.242 416 I C 2.446 178.635 176.117 0.120 0.000 1.088 416 I CA 1.470 62.864 61.300 0.158 0.000 1.357 416 I CB -0.367 37.730 38.000 0.162 0.000 1.051 416 I HN 0.258 nan 8.210 nan 0.000 0.409 417 L N 0.188 121.436 121.223 0.042 0.000 1.989 417 L HA -0.291 4.068 4.340 0.032 0.000 0.211 417 L C 2.666 179.445 176.870 -0.151 0.000 1.071 417 L CA 1.928 56.622 54.840 -0.243 0.000 0.749 417 L CB -0.419 41.188 42.059 -0.754 0.000 0.890 417 L HN 0.196 nan 8.230 nan 0.000 0.431 418 F N 0.655 120.473 119.950 -0.220 0.000 2.065 418 F HA -0.344 4.202 4.527 0.031 0.000 0.298 418 F C 2.319 177.996 175.800 -0.205 0.000 1.112 418 F CA 2.119 60.028 58.000 -0.152 0.000 1.212 418 F CB -0.149 38.708 39.000 -0.239 0.000 0.975 418 F HN -0.011 nan 8.300 nan 0.000 0.476 419 I N -0.829 119.856 120.570 0.192 0.000 2.208 419 I HA -0.380 3.809 4.170 0.032 0.000 0.245 419 I C 2.563 178.647 176.117 -0.054 0.000 1.097 419 I CA 1.160 62.507 61.300 0.077 0.000 1.363 419 I CB -0.737 37.344 38.000 0.134 0.000 1.051 419 I HN 0.325 nan 8.210 nan 0.000 0.413 420 C N 0.518 119.791 119.300 -0.045 0.000 2.436 420 C HA -0.137 4.342 4.460 0.032 0.000 0.277 420 C C 2.738 177.619 174.990 -0.181 0.000 1.241 420 C CA 0.721 59.705 59.018 -0.058 0.000 1.721 420 C CB -0.938 26.815 27.740 0.022 0.000 2.043 420 C HN 0.437 nan 8.230 nan 0.000 0.472 421 L N 1.313 122.348 121.223 -0.313 0.000 2.056 421 L HA -0.113 4.246 4.340 0.032 0.000 0.207 421 L C 2.712 179.173 176.870 -0.682 0.000 1.078 421 L CA 2.083 56.635 54.840 -0.481 0.000 0.749 421 L CB -0.647 41.045 42.059 -0.611 0.000 0.901 421 L HN 0.510 nan 8.230 nan 0.000 0.433 422 S N -1.177 114.019 115.700 -0.841 0.000 2.441 422 S HA 0.143 4.632 4.470 0.032 0.000 0.224 422 S C 1.658 176.045 174.600 -0.355 0.000 1.043 422 S CA 0.548 58.203 58.200 -0.908 0.000 0.948 422 S CB 0.496 62.904 63.200 -1.321 0.000 0.810 422 S HN 0.486 nan 8.310 nan 0.000 0.504 423 G N 0.559 109.219 108.800 -0.233 0.000 2.157 423 G HA2 -0.197 3.782 3.960 0.032 0.000 0.239 423 G HA3 -0.197 3.782 3.960 0.032 0.000 0.239 423 G C -0.118 174.841 174.900 0.097 0.000 0.982 423 G CA 0.409 45.475 45.100 -0.057 0.000 0.650 423 G HN 1.234 nan 8.290 nan 0.000 0.527 424 Y N -1.321 118.992 120.300 0.021 0.000 2.588 424 Y HA 0.838 5.407 4.550 0.031 0.000 0.343 424 Y C -2.898 173.147 175.900 0.241 0.000 1.065 424 Y CA -2.942 55.224 58.100 0.110 0.000 1.038 424 Y CB 1.234 39.755 38.460 0.101 0.000 1.297 424 Y HN 0.061 nan 8.280 nan 0.000 0.467 425 P HA 0.206 nan 4.420 nan 0.000 0.277 425 P C -2.365 174.820 177.300 -0.192 0.000 1.240 425 P CA -1.853 61.260 63.100 0.020 0.000 0.798 425 P CB 1.460 33.201 31.700 0.068 0.000 0.979 426 P HA 0.035 nan 4.420 nan 0.000 0.233 426 P C -0.435 176.187 177.300 -1.129 0.000 1.167 426 P CA 1.058 63.259 63.100 -1.499 0.000 0.770 426 P CB 0.058 30.368 31.700 -2.317 0.000 0.837 427 F N -0.066 119.833 119.950 -0.083 0.000 2.581 427 F HA 0.497 5.042 4.527 0.030 0.000 0.311 427 F C 0.011 175.844 175.800 0.055 0.000 1.113 427 F CA -0.592 57.422 58.000 0.023 0.000 0.935 427 F CB 2.082 41.086 39.000 0.008 0.000 1.232 427 F HN -0.245 nan 8.300 nan 0.000 0.445 428 S N 0.296 116.164 115.700 0.280 0.000 2.578 428 S HA 0.363 4.852 4.470 0.032 0.000 0.285 428 S C -0.343 174.386 174.600 0.216 0.000 1.126 428 S CA -1.019 57.287 58.200 0.177 0.000 0.878 428 S CB 1.684 64.941 63.200 0.095 0.000 1.091 428 S HN 0.512 nan 8.310 nan 0.000 0.450 429 E N 1.425 121.687 120.200 0.102 0.000 2.031 429 E HA -0.022 4.347 4.350 0.032 0.000 0.193 429 E C 0.961 177.681 176.600 0.199 0.000 0.994 429 E CA 1.849 58.320 56.400 0.118 0.000 0.800 429 E CB -0.413 29.319 29.700 0.052 0.000 0.752 429 E HN 0.755 nan 8.360 nan 0.000 0.447 430 H N -1.049 118.046 119.070 0.042 0.000 2.828 430 H HA -0.246 4.330 4.556 0.033 0.000 0.088 430 H C 0.781 176.123 175.328 0.024 0.000 0.590 430 H CA 2.202 58.269 56.048 0.031 0.000 1.697 430 H CB -0.722 29.058 29.762 0.030 0.000 1.949 430 H HN 0.127 nan 8.280 nan 0.000 0.926 431 R N -1.278 119.322 120.500 0.165 0.000 3.145 431 R HA 0.278 4.637 4.340 0.032 0.000 0.253 431 R C 1.412 177.751 176.300 0.066 0.000 1.289 431 R CA 0.184 56.337 56.100 0.088 0.000 1.030 431 R CB 0.357 30.701 30.300 0.074 0.000 1.387 431 R HN 0.140 nan 8.270 nan 0.000 0.466 432 T N 1.796 116.377 114.554 0.045 0.000 2.778 432 T HA -0.211 4.158 4.350 0.032 0.000 0.269 432 T C 0.531 175.252 174.700 0.035 0.000 1.050 432 T CA 1.370 63.490 62.100 0.033 0.000 1.137 432 T CB -0.381 68.501 68.868 0.023 0.000 0.860 432 T HN 0.516 nan 8.240 nan 0.000 0.468 433 Q N 2.837 122.661 119.800 0.039 0.000 2.477 433 Q HA 0.271 4.630 4.340 0.032 0.000 0.276 433 Q C -0.421 175.608 176.000 0.048 0.000 1.317 433 Q CA -0.401 55.424 55.803 0.036 0.000 0.963 433 Q CB -1.108 27.648 28.738 0.029 0.000 1.451 433 Q HN 0.157 nan 8.270 nan 0.000 0.492 434 V N 0.616 120.553 119.914 0.038 0.000 3.607 434 V HA -0.258 3.881 4.120 0.032 0.000 0.511 434 V C 0.443 176.568 176.094 0.052 0.000 0.682 434 V CA 0.928 63.253 62.300 0.041 0.000 2.061 434 V CB -1.231 30.621 31.823 0.048 0.000 2.480 434 V HN 0.961 nan 8.190 nan 0.000 0.511 435 S N 3.792 119.513 115.700 0.034 0.000 2.573 435 S HA 0.344 4.833 4.470 0.032 0.000 0.277 435 S C 1.041 175.663 174.600 0.035 0.000 1.346 435 S CA 0.224 58.441 58.200 0.029 0.000 1.034 435 S CB 1.054 64.259 63.200 0.008 0.000 0.879 435 S HN 1.120 nan 8.310 nan 0.000 0.528 436 L N 4.077 125.321 121.223 0.035 0.000 2.046 436 L HA -0.044 4.315 4.340 0.032 0.000 0.208 436 L C 2.260 179.102 176.870 -0.047 0.000 1.077 436 L CA 1.708 56.568 54.840 0.033 0.000 0.747 436 L CB -0.331 41.748 42.059 0.033 0.000 0.896 436 L HN 0.754 nan 8.230 nan 0.000 0.432 437 K N -0.456 119.910 120.400 -0.056 0.000 2.365 437 K HA -0.097 4.242 4.320 0.032 0.000 0.199 437 K C 1.347 177.890 176.600 -0.096 0.000 1.045 437 K CA 1.022 57.252 56.287 -0.096 0.000 0.962 437 K CB 0.011 32.467 32.500 -0.073 0.000 0.759 437 K HN 0.412 nan 8.250 nan 0.000 0.469 438 D N 0.514 120.882 120.400 -0.054 0.000 2.216 438 D HA -0.069 4.590 4.640 0.032 0.000 0.208 438 D C 1.745 178.030 176.300 -0.025 0.000 0.960 438 D CA 0.760 54.737 54.000 -0.038 0.000 0.861 438 D CB 0.102 40.895 40.800 -0.012 0.000 0.985 438 D HN 0.161 nan 8.370 nan 0.000 0.493 439 Q N 0.381 120.185 119.800 0.006 0.000 2.045 439 Q HA -0.133 4.226 4.340 0.032 0.000 0.206 439 Q C 2.385 178.400 176.000 0.025 0.000 0.991 439 Q CA 1.065 56.926 55.803 0.096 0.000 0.851 439 Q CB -0.089 28.803 28.738 0.257 0.000 0.911 439 Q HN 0.326 nan 8.270 nan 0.000 0.418 440 I N 0.255 120.650 120.570 -0.291 0.000 2.163 440 I HA -0.292 3.897 4.170 0.032 0.000 0.243 440 I C 2.256 178.247 176.117 -0.210 0.000 1.085 440 I CA 1.436 62.438 61.300 -0.497 0.000 1.347 440 I CB -0.532 37.096 38.000 -0.620 0.000 1.044 440 I HN 0.246 nan 8.210 nan 0.000 0.408 441 T N -0.005 114.444 114.554 -0.174 0.000 2.746 441 T HA -0.159 4.210 4.350 0.032 0.000 0.267 441 T C 2.003 176.668 174.700 -0.058 0.000 1.039 441 T CA 1.707 63.728 62.100 -0.133 0.000 1.142 441 T CB -0.470 68.331 68.868 -0.112 0.000 0.866 441 T HN 0.527 nan 8.240 nan 0.000 0.444 442 S N 0.719 116.412 115.700 -0.013 0.000 2.453 442 S HA 0.262 4.750 4.470 0.032 0.000 0.231 442 S C 2.098 176.739 174.600 0.067 0.000 1.005 442 S CA 0.803 59.015 58.200 0.019 0.000 0.949 442 S CB -0.595 62.619 63.200 0.022 0.000 0.774 442 S HN 0.834 nan 8.310 nan 0.000 0.510 443 G N 1.296 110.178 108.800 0.136 0.000 2.176 443 G HA2 -0.240 3.739 3.960 0.032 0.000 0.253 443 G HA3 -0.240 3.739 3.960 0.032 0.000 0.253 443 G C 0.016 175.102 174.900 0.311 0.000 0.979 443 G CA 0.146 45.413 45.100 0.277 0.000 0.641 443 G HN 0.514 nan 8.290 nan 0.000 0.530 444 K N 1.418 121.926 120.400 0.181 0.000 2.166 444 K HA 0.293 4.632 4.320 0.032 0.000 0.273 444 K C 0.552 177.220 176.600 0.112 0.000 1.095 444 K CA -0.127 56.172 56.287 0.020 0.000 0.985 444 K CB -0.196 32.297 32.500 -0.012 0.000 1.172 444 K HN 0.649 nan 8.250 nan 0.000 0.401 445 Y N -0.257 120.091 120.300 0.080 0.000 2.300 445 Y HA 0.199 4.768 4.550 0.032 0.000 0.328 445 Y C 0.378 176.229 175.900 -0.081 0.000 1.270 445 Y CA -1.523 56.435 58.100 -0.236 0.000 1.352 445 Y CB 0.247 38.407 38.460 -0.500 0.000 1.286 445 Y HN 0.322 nan 8.280 nan 0.000 0.536 446 N N 1.711 120.451 118.700 0.068 0.000 2.431 446 N HA 0.079 4.838 4.740 0.032 0.000 0.265 446 N C -1.927 173.948 175.510 0.608 0.000 1.184 446 N CA -0.123 53.088 53.050 0.268 0.000 0.943 446 N CB -0.230 38.429 38.487 0.287 0.000 1.080 446 N HN 0.639 nan 8.380 nan 0.000 0.477 447 F N 5.737 125.846 119.950 0.265 0.000 2.430 447 F HA 0.487 5.033 4.527 0.031 0.000 0.362 447 F C -0.769 175.176 175.800 0.242 0.000 1.103 447 F CA -0.977 57.197 58.000 0.290 0.000 1.045 447 F CB 0.459 39.483 39.000 0.040 0.000 1.276 447 F HN 0.359 nan 8.300 nan 0.000 0.444 448 I N 9.366 129.928 120.570 -0.013 0.000 2.281 448 I HA 0.241 4.430 4.170 0.032 0.000 0.293 448 I C -1.472 174.485 176.117 -0.267 0.000 1.085 448 I CA -1.758 59.463 61.300 -0.131 0.000 1.257 448 I CB 0.921 38.796 38.000 -0.207 0.000 1.430 448 I HN 0.430 nan 8.210 nan 0.000 0.489 449 P HA -0.192 nan 4.420 nan 0.000 0.216 449 P C 0.997 178.255 177.300 -0.070 0.000 1.150 449 P CA 1.457 64.455 63.100 -0.171 0.000 0.837 449 P CB 0.169 31.911 31.700 0.071 0.000 0.786 450 E N -0.350 119.809 120.200 -0.068 0.000 2.153 450 E HA -0.097 4.272 4.350 0.032 0.000 0.194 450 E C 1.989 178.533 176.600 -0.093 0.000 0.988 450 E CA 0.908 57.270 56.400 -0.063 0.000 0.811 450 E CB -0.917 28.742 29.700 -0.067 0.000 0.746 450 E HN 0.086 nan 8.360 nan 0.000 0.466 451 V N 0.254 120.088 119.914 -0.134 0.000 2.302 451 V HA -0.165 3.974 4.120 0.032 0.000 0.243 451 V C 1.660 177.564 176.094 -0.317 0.000 1.036 451 V CA 1.580 63.744 62.300 -0.228 0.000 1.020 451 V CB -0.586 31.098 31.823 -0.232 0.000 0.657 451 V HN 0.361 nan 8.190 nan 0.000 0.453 452 W N 0.185 121.333 121.300 -0.255 0.000 2.721 452 W HA 0.145 4.824 4.660 0.031 0.000 0.245 452 W C 2.378 178.818 176.519 -0.132 0.000 1.276 452 W CA 0.747 57.944 57.345 -0.245 0.000 1.342 452 W CB -0.522 28.714 29.460 -0.374 0.000 1.135 452 W HN 0.202 nan 8.180 nan 0.000 0.654 453 A N 1.115 123.961 122.820 0.044 0.000 1.972 453 A HA -0.205 4.134 4.320 0.032 0.000 0.219 453 A C 1.546 179.135 177.584 0.008 0.000 1.169 453 A CA 1.677 53.737 52.037 0.037 0.000 0.635 453 A CB -0.662 18.342 19.000 0.007 0.000 0.810 453 A HN 0.509 nan 8.150 nan 0.000 0.446 454 E N -0.327 119.846 120.200 -0.045 0.000 2.723 454 E HA 0.448 4.817 4.350 0.032 0.000 0.219 454 E C -1.066 175.484 176.600 -0.083 0.000 1.060 454 E CA -0.334 56.034 56.400 -0.054 0.000 1.291 454 E CB 0.230 29.890 29.700 -0.066 0.000 1.265 454 E HN 0.103 nan 8.360 nan 0.000 0.438 455 V N 1.596 121.480 119.914 -0.050 0.000 2.577 455 V HA 0.204 4.343 4.120 0.032 0.000 0.303 455 V C 0.327 176.443 176.094 0.037 0.000 1.042 455 V CA -0.933 61.336 62.300 -0.052 0.000 0.872 455 V CB 1.791 33.519 31.823 -0.158 0.000 0.998 455 V HN 0.520 nan 8.190 nan 0.000 0.423 456 S N 2.893 118.617 115.700 0.041 0.000 2.559 456 S HA 0.044 4.533 4.470 0.032 0.000 0.282 456 S C 0.974 175.599 174.600 0.042 0.000 1.336 456 S CA 0.357 58.598 58.200 0.069 0.000 1.037 456 S CB 0.523 63.809 63.200 0.144 0.000 0.853 456 S HN 0.780 nan 8.310 nan 0.000 0.523 457 E N 2.066 122.299 120.200 0.056 0.000 2.085 457 E HA -0.198 4.171 4.350 0.032 0.000 0.194 457 E C 2.114 178.721 176.600 0.012 0.000 0.994 457 E CA 1.676 58.099 56.400 0.037 0.000 0.801 457 E CB -0.160 29.567 29.700 0.045 0.000 0.743 457 E HN 0.798 nan 8.360 nan 0.000 0.453 458 K N 0.748 121.186 120.400 0.063 0.000 2.097 458 K HA -0.051 4.288 4.320 0.032 0.000 0.206 458 K C 2.306 178.841 176.600 -0.110 0.000 1.049 458 K CA 1.174 57.548 56.287 0.146 0.000 0.933 458 K CB -0.289 32.403 32.500 0.319 0.000 0.717 458 K HN 0.043 nan 8.250 nan 0.000 0.442 459 A N 2.739 125.251 122.820 -0.513 0.000 1.865 459 A HA -0.131 4.208 4.320 0.032 0.000 0.217 459 A C 2.258 179.470 177.584 -0.620 0.000 1.191 459 A CA 1.222 52.562 52.037 -1.161 0.000 0.623 459 A CB -0.780 17.592 19.000 -1.047 0.000 0.826 459 A HN 0.298 nan 8.150 nan 0.000 0.444 460 L N -0.590 120.463 121.223 -0.284 0.000 2.083 460 L HA -0.216 4.143 4.340 0.032 0.000 0.209 460 L C 2.254 178.928 176.870 -0.326 0.000 1.083 460 L CA 2.414 57.090 54.840 -0.273 0.000 0.752 460 L CB -0.397 41.578 42.059 -0.140 0.000 0.899 460 L HN 0.572 nan 8.230 nan 0.000 0.433 461 D N -0.434 119.830 120.400 -0.226 0.000 2.144 461 D HA -0.218 4.441 4.640 0.032 0.000 0.200 461 D C 2.327 178.421 176.300 -0.343 0.000 0.978 461 D CA 0.843 54.742 54.000 -0.169 0.000 0.833 461 D CB 0.027 40.849 40.800 0.036 0.000 0.961 461 D HN 0.275 nan 8.370 nan 0.000 0.470 462 L N -0.016 120.851 121.223 -0.593 0.000 1.994 462 L HA -0.167 4.192 4.340 0.032 0.000 0.208 462 L C 2.299 178.815 176.870 -0.589 0.000 1.071 462 L CA 1.141 55.440 54.840 -0.902 0.000 0.745 462 L CB -0.401 41.121 42.059 -0.896 0.000 0.892 462 L HN 0.055 nan 8.230 nan 0.000 0.431 463 V N 0.199 119.795 119.914 -0.530 0.000 2.282 463 V HA -0.375 3.764 4.120 0.032 0.000 0.249 463 V C 2.583 178.442 176.094 -0.392 0.000 1.057 463 V CA 2.015 64.055 62.300 -0.434 0.000 1.032 463 V CB -0.708 30.860 31.823 -0.424 0.000 0.645 463 V HN 0.451 nan 8.190 nan 0.000 0.447 464 K N 0.037 120.203 120.400 -0.390 0.000 2.020 464 K HA -0.221 4.118 4.320 0.032 0.000 0.212 464 K C 2.204 178.679 176.600 -0.208 0.000 1.050 464 K CA 1.745 57.869 56.287 -0.273 0.000 0.929 464 K CB -0.271 32.107 32.500 -0.203 0.000 0.714 464 K HN 0.427 nan 8.250 nan 0.000 0.443 465 K N 0.349 120.553 120.400 -0.327 0.000 2.362 465 K HA -0.096 4.243 4.320 0.032 0.000 0.200 465 K C 1.757 178.218 176.600 -0.231 0.000 1.046 465 K CA 0.466 56.522 56.287 -0.385 0.000 0.952 465 K CB 0.069 32.004 32.500 -0.942 0.000 0.753 465 K HN 0.017 nan 8.250 nan 0.000 0.466 466 L N 0.187 121.290 121.223 -0.199 0.000 2.416 466 L HA 0.082 4.441 4.340 0.032 0.000 0.216 466 L C 1.124 178.023 176.870 0.048 0.000 1.098 466 L CA 1.117 55.948 54.840 -0.016 0.000 0.840 466 L CB 0.234 42.261 42.059 -0.053 0.000 0.981 466 L HN 0.044 nan 8.230 nan 0.000 0.462 467 L N -0.236 120.974 121.223 -0.022 0.000 2.912 467 L HA 0.225 4.584 4.340 0.032 0.000 0.240 467 L C -0.235 176.872 176.870 0.395 0.000 1.262 467 L CA -0.504 54.373 54.840 0.062 0.000 1.058 467 L CB 0.300 42.213 42.059 -0.244 0.000 1.383 467 L HN -0.190 nan 8.230 nan 0.000 0.512 468 V N 0.114 120.220 119.914 0.321 0.000 2.572 468 V HA -0.029 4.110 4.120 0.032 0.000 0.291 468 V C 1.628 177.887 176.094 0.274 0.000 1.039 468 V CA -0.047 62.411 62.300 0.263 0.000 1.055 468 V CB 1.663 33.599 31.823 0.189 0.000 0.969 468 V HN 0.143 nan 8.190 nan 0.000 0.482 469 V N 2.660 122.683 119.914 0.181 0.000 2.295 469 V HA -0.155 3.984 4.120 0.032 0.000 0.246 469 V C 1.114 177.207 176.094 -0.001 0.000 1.049 469 V CA 1.740 64.067 62.300 0.045 0.000 1.024 469 V CB -0.500 31.340 31.823 0.030 0.000 0.648 469 V HN 1.051 nan 8.190 nan 0.000 0.447 470 D N 1.046 121.470 120.400 0.040 0.000 2.339 470 D HA 0.102 4.761 4.640 0.032 0.000 0.256 470 D C -1.212 175.120 176.300 0.054 0.000 1.214 470 D CA -1.736 52.281 54.000 0.029 0.000 0.877 470 D CB 1.413 42.235 40.800 0.037 0.000 1.111 470 D HN 0.116 nan 8.370 nan 0.000 0.478 471 P HA -0.136 nan 4.420 nan 0.000 0.219 471 P C 1.091 178.432 177.300 0.069 0.000 1.150 471 P CA 0.824 63.957 63.100 0.054 0.000 0.814 471 P CB 0.317 32.027 31.700 0.016 0.000 0.787 472 K N 0.291 120.721 120.400 0.050 0.000 2.147 472 K HA -0.021 4.318 4.320 0.032 0.000 0.205 472 K C 2.035 178.677 176.600 0.070 0.000 1.049 472 K CA 1.433 57.749 56.287 0.049 0.000 0.936 472 K CB -0.631 31.889 32.500 0.033 0.000 0.722 472 K HN 0.011 nan 8.250 nan 0.000 0.446 473 A N -0.015 122.858 122.820 0.088 0.000 2.147 473 A HA 0.097 4.436 4.320 0.032 0.000 0.211 473 A C 0.792 178.483 177.584 0.178 0.000 1.160 473 A CA -0.148 51.959 52.037 0.117 0.000 0.781 473 A CB -0.131 18.930 19.000 0.101 0.000 0.842 473 A HN 0.176 nan 8.150 nan 0.000 0.475 474 R N -0.418 120.193 120.500 0.185 0.000 2.623 474 R HA 0.188 4.547 4.340 0.032 0.000 0.271 474 R C -0.891 175.600 176.300 0.318 0.000 1.043 474 R CA -0.358 55.894 56.100 0.253 0.000 1.083 474 R CB 0.026 30.474 30.300 0.245 0.000 0.974 474 R HN 0.197 nan 8.270 nan 0.000 0.436 475 F N 1.882 121.902 119.950 0.116 0.000 2.595 475 F HA -0.037 4.508 4.527 0.031 0.000 0.359 475 F C 1.055 176.928 175.800 0.123 0.000 1.147 475 F CA 0.621 58.690 58.000 0.114 0.000 1.341 475 F CB 0.611 39.679 39.000 0.113 0.000 1.104 475 F HN 0.551 nan 8.300 nan 0.000 0.603 476 T N -1.381 113.226 114.554 0.089 0.000 2.912 476 T HA 0.293 4.662 4.350 0.032 0.000 0.280 476 T C 1.268 176.041 174.700 0.122 0.000 0.989 476 T CA -0.038 62.123 62.100 0.102 0.000 0.995 476 T CB 1.108 69.996 68.868 0.033 0.000 1.077 476 T HN 0.631 nan 8.240 nan 0.000 0.531 477 T N -0.273 114.362 114.554 0.135 0.000 2.720 477 T HA -0.182 4.187 4.350 0.032 0.000 0.268 477 T C 1.679 176.419 174.700 0.066 0.000 1.037 477 T CA 1.441 63.599 62.100 0.098 0.000 1.144 477 T CB -0.605 68.298 68.868 0.058 0.000 0.864 477 T HN 0.790 nan 8.240 nan 0.000 0.444 478 E N 2.157 122.381 120.200 0.041 0.000 2.038 478 E HA -0.203 4.166 4.350 0.032 0.000 0.195 478 E C 2.126 178.727 176.600 0.001 0.000 1.000 478 E CA 1.424 57.835 56.400 0.019 0.000 0.803 478 E CB -0.583 29.120 29.700 0.005 0.000 0.750 478 E HN 0.672 nan 8.360 nan 0.000 0.448 479 E N 1.228 121.369 120.200 -0.099 0.000 2.085 479 E HA -0.149 4.220 4.350 0.032 0.000 0.194 479 E C 2.139 178.738 176.600 -0.001 0.000 0.994 479 E CA 1.246 57.460 56.400 -0.310 0.000 0.801 479 E CB -0.203 28.943 29.700 -0.924 0.000 0.743 479 E HN 0.360 nan 8.360 nan 0.000 0.453 480 A N 0.927 123.905 122.820 0.263 0.000 1.933 480 A HA -0.149 4.190 4.320 0.032 0.000 0.218 480 A C 2.134 179.958 177.584 0.400 0.000 1.175 480 A CA 1.043 53.397 52.037 0.528 0.000 0.628 480 A CB -0.522 18.742 19.000 0.439 0.000 0.814 480 A HN 0.149 nan 8.150 nan 0.000 0.444 481 L N -1.147 120.220 121.223 0.240 0.000 2.291 481 L HA -0.069 4.290 4.340 0.032 0.000 0.214 481 L C 2.502 179.504 176.870 0.220 0.000 1.120 481 L CA 0.728 55.690 54.840 0.204 0.000 0.799 481 L CB -0.224 41.893 42.059 0.097 0.000 0.925 481 L HN 0.325 nan 8.230 nan 0.000 0.446 482 R N -1.769 118.857 120.500 0.210 0.000 2.297 482 R HA 0.012 4.370 4.340 0.032 0.000 0.197 482 R C 0.709 177.157 176.300 0.246 0.000 0.943 482 R CA -0.118 56.090 56.100 0.180 0.000 1.038 482 R CB -0.162 30.203 30.300 0.109 0.000 0.957 482 R HN 0.290 nan 8.270 nan 0.000 0.484 483 H N 2.175 121.417 119.070 0.287 0.000 2.886 483 H HA 0.019 4.594 4.556 0.032 0.000 0.329 483 H C -1.689 173.791 175.328 0.253 0.000 1.044 483 H CA -1.430 54.813 56.048 0.325 0.000 1.456 483 H CB 1.508 31.508 29.762 0.397 0.000 1.464 483 H HN -0.185 nan 8.280 nan 0.000 0.573 484 P HA -0.240 nan 4.420 nan 0.000 0.220 484 P C 1.365 178.776 177.300 0.185 0.000 1.155 484 P CA 1.590 64.657 63.100 -0.055 0.000 0.880 484 P CB -0.226 31.356 31.700 -0.197 0.000 0.790 485 W N -0.022 121.418 121.300 0.233 0.000 2.338 485 W HA -0.119 4.559 4.660 0.030 0.000 0.304 485 W C 1.703 178.326 176.519 0.172 0.000 1.212 485 W CA 1.379 58.865 57.345 0.236 0.000 1.264 485 W CB -0.965 28.671 29.460 0.294 0.000 1.142 485 W HN -0.171 nan 8.180 nan 0.000 0.512 486 L N 0.626 121.999 121.223 0.250 0.000 2.591 486 L HA 0.064 4.423 4.340 0.032 0.000 0.228 486 L C 0.860 177.746 176.870 0.027 0.000 1.133 486 L CA 0.349 55.225 54.840 0.060 0.000 0.880 486 L CB -0.626 41.591 42.059 0.262 0.000 1.033 486 L HN -0.293 nan 8.230 nan 0.000 0.450 487 Q N 1.191 121.019 119.800 0.048 0.000 3.004 487 Q HA 0.100 4.459 4.340 0.032 0.000 0.256 487 Q C -0.625 175.350 176.000 -0.043 0.000 1.387 487 Q CA 0.333 56.146 55.803 0.018 0.000 0.962 487 Q CB -0.454 28.306 28.738 0.037 0.000 1.676 487 Q HN 0.034 nan 8.270 nan 0.000 0.568 488 D N 0.767 121.108 120.400 -0.098 0.000 2.381 488 D HA 0.064 4.723 4.640 0.032 0.000 0.245 488 D C -0.042 176.168 176.300 -0.149 0.000 1.297 488 D CA -0.059 53.857 54.000 -0.139 0.000 0.931 488 D CB 0.677 41.343 40.800 -0.225 0.000 1.334 488 D HN 0.288 nan 8.370 nan 0.000 0.535 489 E N 0.949 121.092 120.200 -0.095 0.000 2.338 489 E HA -0.133 4.236 4.350 0.032 0.000 0.197 489 E C 0.755 177.304 176.600 -0.084 0.000 1.007 489 E CA 0.311 56.662 56.400 -0.081 0.000 0.849 489 E CB 0.606 30.282 29.700 -0.041 0.000 0.774 489 E HN 0.381 nan 8.360 nan 0.000 0.506 490 D N 1.432 121.778 120.400 -0.089 0.000 2.097 490 D HA -0.156 4.503 4.640 0.032 0.000 0.195 490 D C 2.126 178.370 176.300 -0.093 0.000 0.989 490 D CA 1.434 55.387 54.000 -0.078 0.000 0.827 490 D CB 0.024 40.779 40.800 -0.076 0.000 0.966 490 D HN 0.267 nan 8.370 nan 0.000 0.456 491 M N -0.519 118.995 119.600 -0.143 0.000 2.288 491 M HA 0.070 4.569 4.480 0.032 0.000 0.266 491 M C 1.827 178.027 176.300 -0.167 0.000 1.072 491 M CA 1.274 56.478 55.300 -0.160 0.000 1.132 491 M CB -0.072 32.389 32.600 -0.233 0.000 1.386 491 M HN -0.283 nan 8.290 nan 0.000 0.432 492 K N 0.409 120.672 120.400 -0.229 0.000 2.097 492 K HA -0.053 4.286 4.320 0.032 0.000 0.206 492 K C 2.360 178.961 176.600 0.001 0.000 1.049 492 K CA 1.373 57.537 56.287 -0.206 0.000 0.933 492 K CB -0.172 32.201 32.500 -0.212 0.000 0.717 492 K HN 0.412 nan 8.250 nan 0.000 0.442 493 R N 0.989 121.474 120.500 -0.024 0.000 2.092 493 R HA -0.077 4.282 4.340 0.032 0.000 0.231 493 R C 2.034 178.337 176.300 0.005 0.000 1.119 493 R CA 1.312 57.409 56.100 -0.005 0.000 0.970 493 R CB 0.080 30.368 30.300 -0.020 0.000 0.864 493 R HN 0.056 nan 8.270 nan 0.000 0.440 494 K N -0.442 119.962 120.400 0.007 0.000 2.063 494 K HA -0.196 4.143 4.320 0.032 0.000 0.208 494 K C 1.846 178.495 176.600 0.081 0.000 1.048 494 K CA 1.592 57.895 56.287 0.026 0.000 0.928 494 K CB -0.225 32.283 32.500 0.014 0.000 0.713 494 K HN 0.092 nan 8.250 nan 0.000 0.442 495 F N 2.220 122.147 119.950 -0.039 0.000 2.113 495 F HA -0.211 4.334 4.527 0.031 0.000 0.297 495 F C 2.240 178.057 175.800 0.029 0.000 1.103 495 F CA 1.408 59.419 58.000 0.018 0.000 1.248 495 F CB -0.257 38.764 39.000 0.036 0.000 0.999 495 F HN -0.007 nan 8.300 nan 0.000 0.475 496 Q N 0.603 120.298 119.800 -0.174 0.000 2.077 496 Q HA -0.230 4.129 4.340 0.032 0.000 0.206 496 Q C 1.978 177.859 176.000 -0.198 0.000 0.989 496 Q CA 1.903 57.556 55.803 -0.251 0.000 0.853 496 Q CB -1.003 27.686 28.738 -0.081 0.000 0.907 496 Q HN 0.455 nan 8.270 nan 0.000 0.418 497 D N 0.403 120.740 120.400 -0.105 0.000 2.133 497 D HA -0.132 4.527 4.640 0.032 0.000 0.195 497 D C 2.063 178.312 176.300 -0.086 0.000 0.997 497 D CA 0.842 54.798 54.000 -0.073 0.000 0.840 497 D CB -0.184 40.596 40.800 -0.034 0.000 0.947 497 D HN 0.206 nan 8.370 nan 0.000 0.452 498 L N 0.054 121.219 121.223 -0.097 0.000 2.217 498 L HA -0.065 4.294 4.340 0.032 0.000 0.211 498 L C 2.398 179.190 176.870 -0.130 0.000 1.107 498 L CA 0.280 55.078 54.840 -0.071 0.000 0.783 498 L CB -0.154 41.908 42.059 0.005 0.000 0.919 498 L HN 0.060 nan 8.230 nan 0.000 0.442 499 L N -1.093 119.977 121.223 -0.255 0.000 2.201 499 L HA -0.101 4.257 4.340 0.032 0.000 0.212 499 L C 1.190 177.972 176.870 -0.147 0.000 1.105 499 L CA 0.446 55.136 54.840 -0.250 0.000 0.775 499 L CB -0.330 41.503 42.059 -0.376 0.000 0.913 499 L HN 0.091 nan 8.230 nan 0.000 0.440 500 S N 0.915 116.544 115.700 -0.120 0.000 4.139 500 S HA 0.424 4.913 4.470 0.032 0.000 0.215 500 S C 0.312 174.879 174.600 -0.055 0.000 1.390 500 S CA 0.271 58.425 58.200 -0.077 0.000 0.885 500 S CB -0.515 62.647 63.200 -0.065 0.000 1.560 500 S HN 0.493 nan 8.310 nan 0.000 0.449 501 E N 0.000 120.169 120.200 -0.051 0.000 2.725 501 E HA 0.000 4.369 4.350 0.032 0.000 0.291 501 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 501 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440