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 3nto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEVPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 1.855 117.554 115.700 -0.002 0.000 2.564 2 S HA 0.542 5.018 4.470 0.010 0.000 0.278 2 S C -0.060 174.539 174.600 -0.002 0.000 1.333 2 S CA -0.695 57.503 58.200 -0.004 0.000 1.048 2 S CB 1.082 64.284 63.200 0.003 0.000 0.900 2 S HN 0.646 nan 8.310 nan 0.000 0.505 3 L N 2.992 124.208 121.223 -0.012 0.000 2.462 3 L HA 0.289 4.635 4.340 0.010 0.000 0.272 3 L C 0.380 177.263 176.870 0.022 0.000 1.166 3 L CA 0.478 55.313 54.840 -0.008 0.000 0.880 3 L CB 0.076 42.109 42.059 -0.043 0.000 1.142 3 L HN 0.717 nan 8.230 nan 0.000 0.473 4 R N 6.440 126.964 120.500 0.040 0.000 2.207 4 R HA 0.518 4.864 4.340 0.010 0.000 0.334 4 R C -0.848 175.497 176.300 0.075 0.000 1.013 4 R CA -0.297 55.835 56.100 0.053 0.000 0.858 4 R CB 0.676 31.008 30.300 0.053 0.000 1.094 4 R HN 0.616 nan 8.270 nan 0.000 0.457 5 I N 1.626 122.240 120.570 0.075 0.000 2.404 5 I HA 0.382 4.558 4.170 0.010 0.000 0.293 5 I C 0.648 176.814 176.117 0.082 0.000 0.992 5 I CA -0.710 60.646 61.300 0.094 0.000 1.149 5 I CB 2.166 40.219 38.000 0.088 0.000 1.315 5 I HN 0.622 nan 8.210 nan 0.000 0.446 6 G N 4.968 113.822 108.800 0.090 0.000 2.400 6 G HA2 0.609 4.575 3.960 0.010 0.000 0.333 6 G HA3 0.609 4.575 3.960 0.010 0.000 0.333 6 G C -0.986 173.956 174.900 0.070 0.000 1.143 6 G CA -0.354 44.798 45.100 0.086 0.000 0.914 6 G HN 0.332 nan 8.290 nan 0.000 0.480 7 V N 2.627 122.582 119.914 0.068 0.000 2.417 7 V HA 0.381 4.507 4.120 0.010 0.000 0.291 7 V C -0.159 175.973 176.094 0.065 0.000 1.024 7 V CA -0.541 61.790 62.300 0.052 0.000 0.861 7 V CB 1.514 33.358 31.823 0.036 0.000 0.985 7 V HN 0.621 nan 8.190 nan 0.000 0.436 8 I N 4.534 125.137 120.570 0.056 0.000 2.337 8 I HA 0.683 4.859 4.170 0.010 0.000 0.285 8 I C 0.665 176.828 176.117 0.077 0.000 1.041 8 I CA -0.064 61.275 61.300 0.065 0.000 1.199 8 I CB 1.218 39.248 38.000 0.051 0.000 1.370 8 I HN 0.888 nan 8.210 nan 0.000 0.470 9 G N 3.292 112.145 108.800 0.089 0.000 3.224 9 G HA2 -0.126 3.840 3.960 0.010 0.000 0.684 9 G HA3 -0.126 3.840 3.960 0.010 0.000 0.684 9 G C -0.068 174.884 174.900 0.088 0.000 1.180 9 G CA -0.335 44.827 45.100 0.104 0.000 1.099 9 G HN 0.700 nan 8.290 nan 0.000 0.476 10 T N 0.555 115.155 114.554 0.077 0.000 3.256 10 T HA 0.652 5.008 4.350 0.010 0.000 0.249 10 T C 1.291 176.030 174.700 0.065 0.000 0.975 10 T CA 0.739 62.878 62.100 0.064 0.000 1.011 10 T CB 0.828 69.733 68.868 0.062 0.000 1.127 10 T HN 1.540 nan 8.240 nan 0.000 0.543 11 G N 0.762 109.605 108.800 0.071 0.000 2.531 11 G HA2 0.545 4.511 3.960 0.010 0.000 0.253 11 G HA3 0.545 4.511 3.960 0.010 0.000 0.253 11 G C 1.292 176.224 174.900 0.053 0.000 1.439 11 G CA -0.363 44.777 45.100 0.066 0.000 1.056 11 G HN 0.478 nan 8.290 nan 0.000 0.555 12 A N -0.828 122.023 122.820 0.050 0.000 1.883 12 A HA -0.055 4.271 4.320 0.010 0.000 0.217 12 A C 2.384 179.960 177.584 -0.014 0.000 1.186 12 A CA 1.582 53.636 52.037 0.028 0.000 0.624 12 A CB -0.460 18.564 19.000 0.040 0.000 0.822 12 A HN 0.408 nan 8.150 nan 0.000 0.444 13 I N -0.052 120.521 120.570 0.004 0.000 2.142 13 I HA -0.197 3.979 4.170 0.010 0.000 0.240 13 I C 2.742 178.807 176.117 -0.086 0.000 1.078 13 I CA 1.647 62.913 61.300 -0.058 0.000 1.343 13 I CB -2.028 35.998 38.000 0.044 0.000 1.046 13 I HN 0.359 nan 8.210 nan 0.000 0.405 14 G N 0.715 109.526 108.800 0.018 0.000 2.442 14 G HA2 -0.263 3.703 3.960 0.010 0.000 0.219 14 G HA3 -0.263 3.703 3.960 0.010 0.000 0.219 14 G C 1.851 176.724 174.900 -0.045 0.000 1.141 14 G CA 0.638 45.760 45.100 0.035 0.000 0.763 14 G HN 0.336 nan 8.290 nan 0.000 0.554 15 K N 0.052 120.417 120.400 -0.058 0.000 2.057 15 K HA -0.042 4.284 4.320 0.010 0.000 0.207 15 K C 2.507 178.981 176.600 -0.210 0.000 1.049 15 K CA 1.177 57.396 56.287 -0.113 0.000 0.931 15 K CB -0.012 32.520 32.500 0.053 0.000 0.714 15 K HN 0.132 nan 8.250 nan 0.000 0.440 16 E N 0.097 120.184 120.200 -0.189 0.000 2.072 16 E HA -0.165 4.191 4.350 0.010 0.000 0.191 16 E C 2.033 178.483 176.600 -0.250 0.000 0.985 16 E CA 1.221 57.475 56.400 -0.244 0.000 0.801 16 E CB -0.177 29.317 29.700 -0.343 0.000 0.750 16 E HN 0.413 nan 8.360 nan 0.000 0.452 17 H N 0.360 119.324 119.070 -0.176 0.000 2.389 17 H HA 0.035 4.598 4.556 0.010 0.000 0.299 17 H C 2.379 177.583 175.328 -0.206 0.000 1.081 17 H CA 0.682 56.618 56.048 -0.187 0.000 1.345 17 H CB -0.250 29.406 29.762 -0.176 0.000 1.393 17 H HN 0.139 nan 8.280 nan 0.000 0.520 18 I N 0.856 121.345 120.570 -0.134 0.000 2.208 18 I HA -0.304 3.872 4.170 0.010 0.000 0.245 18 I C 2.435 178.354 176.117 -0.330 0.000 1.097 18 I CA 1.464 62.611 61.300 -0.255 0.000 1.363 18 I CB -0.189 37.572 38.000 -0.397 0.000 1.051 18 I HN 0.199 nan 8.210 nan 0.000 0.413 19 N N 1.369 119.817 118.700 -0.419 0.000 2.069 19 N HA -0.244 4.502 4.740 0.010 0.000 0.191 19 N C 1.994 177.454 175.510 -0.085 0.000 1.031 19 N CA 1.737 54.645 53.050 -0.236 0.000 0.852 19 N CB -0.135 38.298 38.487 -0.090 0.000 1.018 19 N HN 0.313 nan 8.380 nan 0.000 0.423 20 R N 0.178 120.634 120.500 -0.074 0.000 2.075 20 R HA -0.011 4.335 4.340 0.010 0.000 0.232 20 R C 2.122 178.402 176.300 -0.034 0.000 1.126 20 R CA 1.530 57.611 56.100 -0.031 0.000 0.963 20 R CB -0.802 29.495 30.300 -0.006 0.000 0.858 20 R HN 0.268 nan 8.270 nan 0.000 0.435 21 I N 1.457 121.995 120.570 -0.052 0.000 2.286 21 I HA -0.187 3.989 4.170 0.010 0.000 0.248 21 I C 1.744 177.842 176.117 -0.030 0.000 1.115 21 I CA 1.604 62.876 61.300 -0.046 0.000 1.392 21 I CB -0.198 37.768 38.000 -0.057 0.000 1.065 21 I HN 0.282 nan 8.210 nan 0.000 0.418 22 T N -0.112 114.420 114.554 -0.036 0.000 3.009 22 T HA 0.043 4.399 4.350 0.010 0.000 0.258 22 T C 1.435 176.144 174.700 0.014 0.000 1.063 22 T CA 0.863 62.958 62.100 -0.007 0.000 1.139 22 T CB 0.013 68.881 68.868 -0.001 0.000 0.890 22 T HN 0.251 nan 8.240 nan 0.000 0.471 23 N N -0.008 118.700 118.700 0.014 0.000 2.166 23 N HA 0.216 4.961 4.740 0.010 0.000 0.213 23 N C 1.085 176.604 175.510 0.016 0.000 1.222 23 N CA 0.235 53.301 53.050 0.027 0.000 0.900 23 N CB 0.923 39.440 38.487 0.050 0.000 1.055 23 N HN 0.334 nan 8.380 nan 0.000 0.515 24 K N -0.403 120.001 120.400 0.007 0.000 2.556 24 K HA 0.328 4.653 4.320 0.010 0.000 0.201 24 K C 0.415 177.017 176.600 0.003 0.000 1.423 24 K CA 0.231 56.522 56.287 0.007 0.000 1.010 24 K CB 1.334 33.839 32.500 0.008 0.000 1.409 24 K HN -0.105 nan 8.250 nan 0.000 0.538 25 L N 0.458 121.677 121.223 -0.005 0.000 2.376 25 L HA 0.425 4.771 4.340 0.010 0.000 0.267 25 L C 0.099 176.964 176.870 -0.009 0.000 1.035 25 L CA -0.920 53.914 54.840 -0.010 0.000 0.800 25 L CB 1.587 43.632 42.059 -0.023 0.000 1.290 25 L HN -0.079 nan 8.230 nan 0.000 0.462 26 S N -1.050 114.643 115.700 -0.011 0.000 2.503 26 S HA 0.660 5.136 4.470 0.010 0.000 0.301 26 S C 0.371 174.962 174.600 -0.015 0.000 1.087 26 S CA 0.284 58.478 58.200 -0.010 0.000 1.042 26 S CB 1.404 64.600 63.200 -0.007 0.000 1.043 26 S HN 0.996 nan 8.310 nan 0.000 0.489 27 G N 1.594 110.386 108.800 -0.013 0.000 2.157 27 G HA2 0.173 4.139 3.960 0.010 0.000 0.239 27 G HA3 0.173 4.139 3.960 0.010 0.000 0.239 27 G C 0.068 174.957 174.900 -0.019 0.000 0.982 27 G CA -0.037 45.052 45.100 -0.019 0.000 0.650 27 G HN 1.517 nan 8.290 nan 0.000 0.527 28 A N -0.880 121.933 122.820 -0.010 0.000 2.594 28 A HA 0.904 5.230 4.320 0.010 0.000 0.291 28 A C -0.678 176.909 177.584 0.004 0.000 1.105 28 A CA 0.305 52.341 52.037 -0.002 0.000 0.694 28 A CB 1.825 20.826 19.000 0.003 0.000 1.291 28 A HN 0.879 nan 8.150 nan 0.000 0.410 29 E N 0.773 120.981 120.200 0.013 0.000 2.356 29 E HA 0.503 4.859 4.350 0.010 0.000 0.275 29 E C -1.412 175.202 176.600 0.023 0.000 0.904 29 E CA -0.751 55.659 56.400 0.016 0.000 0.757 29 E CB 1.292 31.003 29.700 0.019 0.000 1.232 29 E HN 0.508 nan 8.360 nan 0.000 0.442 30 I N 5.400 125.981 120.570 0.018 0.000 2.322 30 I HA 0.043 4.218 4.170 0.010 0.000 0.292 30 I C 1.179 177.320 176.117 0.040 0.000 1.060 30 I CA 0.091 61.406 61.300 0.025 0.000 1.309 30 I CB 0.624 38.628 38.000 0.006 0.000 1.415 30 I HN 0.521 nan 8.210 nan 0.000 0.492 31 V N 3.400 123.349 119.914 0.057 0.000 3.643 31 V HA 0.698 4.824 4.120 0.010 0.000 0.280 31 V C 0.549 176.701 176.094 0.097 0.000 1.351 31 V CA 0.259 62.600 62.300 0.068 0.000 1.073 31 V CB 0.327 32.194 31.823 0.072 0.000 0.863 31 V HN 0.716 nan 8.190 nan 0.000 0.436 32 A N 0.329 123.216 122.820 0.113 0.000 2.594 32 A HA 0.826 5.152 4.320 0.010 0.000 0.296 32 A C -0.924 176.748 177.584 0.147 0.000 1.061 32 A CA 0.067 52.209 52.037 0.175 0.000 0.689 32 A CB 1.884 21.077 19.000 0.321 0.000 1.280 32 A HN 1.504 nan 8.150 nan 0.000 0.406 33 V N -1.564 118.443 119.914 0.154 0.000 3.114 33 V HA 1.005 5.131 4.120 0.010 0.000 0.308 33 V C -0.551 175.636 176.094 0.154 0.000 1.168 33 V CA -0.062 62.312 62.300 0.123 0.000 1.015 33 V CB 1.486 33.354 31.823 0.076 0.000 1.050 33 V HN 1.782 nan 8.190 nan 0.000 0.433 34 T N 1.059 115.688 114.554 0.124 0.000 2.982 34 T HA 0.615 4.971 4.350 0.010 0.000 0.321 34 T C -1.905 172.849 174.700 0.091 0.000 1.229 34 T CA -0.019 62.153 62.100 0.120 0.000 1.044 34 T CB 1.695 70.648 68.868 0.142 0.000 1.184 34 T HN 1.298 nan 8.240 nan 0.000 0.477 35 D N 1.696 122.143 120.400 0.078 0.000 2.661 35 D HA 0.425 5.071 4.640 0.010 0.000 0.228 35 D C 1.126 177.462 176.300 0.060 0.000 1.183 35 D CA -0.507 53.535 54.000 0.070 0.000 0.844 35 D CB 2.154 42.990 40.800 0.060 0.000 1.555 35 D HN 0.296 nan 8.370 nan 0.000 0.453 36 V N 2.508 122.456 119.914 0.056 0.000 2.380 36 V HA -0.125 4.001 4.120 0.010 0.000 0.251 36 V C -0.000 176.107 176.094 0.023 0.000 1.063 36 V CA 1.752 64.075 62.300 0.038 0.000 1.055 36 V CB -0.616 31.222 31.823 0.024 0.000 0.657 36 V HN 0.547 nan 8.190 nan 0.000 0.455 37 N N 0.501 119.213 118.700 0.020 0.000 2.678 37 N HA 0.243 4.989 4.740 0.010 0.000 0.231 37 N C 0.598 176.120 175.510 0.020 0.000 1.038 37 N CA -0.003 53.054 53.050 0.012 0.000 0.932 37 N CB 1.191 39.679 38.487 0.002 0.000 1.176 37 N HN 0.438 nan 8.380 nan 0.000 0.511 38 Q N 1.512 121.325 119.800 0.021 0.000 2.217 38 Q HA -0.286 4.060 4.340 0.010 0.000 0.209 38 Q C 1.528 177.538 176.000 0.017 0.000 0.988 38 Q CA 1.632 57.449 55.803 0.023 0.000 0.878 38 Q CB 0.143 28.892 28.738 0.020 0.000 0.909 38 Q HN 0.633 nan 8.270 nan 0.000 0.424 39 E N -1.042 119.165 120.200 0.012 0.000 2.153 39 E HA -0.200 4.156 4.350 0.010 0.000 0.194 39 E C 1.693 178.302 176.600 0.014 0.000 0.988 39 E CA 0.945 57.350 56.400 0.009 0.000 0.811 39 E CB -0.109 29.594 29.700 0.004 0.000 0.746 39 E HN 0.516 nan 8.360 nan 0.000 0.466 40 A N 0.777 123.608 122.820 0.019 0.000 1.929 40 A HA -0.013 4.313 4.320 0.010 0.000 0.216 40 A C 2.313 179.920 177.584 0.039 0.000 1.176 40 A CA 1.415 53.468 52.037 0.027 0.000 0.628 40 A CB -0.529 18.487 19.000 0.027 0.000 0.816 40 A HN 0.363 nan 8.150 nan 0.000 0.444 41 A N -0.771 122.072 122.820 0.039 0.000 1.898 41 A HA -0.165 4.161 4.320 0.010 0.000 0.216 41 A C 2.153 179.761 177.584 0.040 0.000 1.181 41 A CA 2.054 54.119 52.037 0.047 0.000 0.620 41 A CB -0.496 18.533 19.000 0.047 0.000 0.819 41 A HN 0.517 nan 8.150 nan 0.000 0.442 42 Q N 0.148 119.963 119.800 0.025 0.000 2.084 42 Q HA -0.151 4.195 4.340 0.010 0.000 0.202 42 Q C 1.973 177.986 176.000 0.022 0.000 0.978 42 Q CA 2.317 58.129 55.803 0.015 0.000 0.844 42 Q CB -0.338 28.402 28.738 0.004 0.000 0.898 42 Q HN 0.634 nan 8.270 nan 0.000 0.426 43 K N -1.090 119.325 120.400 0.024 0.000 2.097 43 K HA -0.091 4.235 4.320 0.010 0.000 0.206 43 K C 1.841 178.465 176.600 0.041 0.000 1.049 43 K CA 1.304 57.604 56.287 0.020 0.000 0.933 43 K CB -0.027 32.482 32.500 0.016 0.000 0.717 43 K HN 0.121 nan 8.250 nan 0.000 0.442 44 V N 0.262 120.223 119.914 0.079 0.000 2.427 44 V HA -0.200 3.926 4.120 0.010 0.000 0.248 44 V C 2.111 178.317 176.094 0.187 0.000 1.051 44 V CA 1.309 63.707 62.300 0.164 0.000 1.048 44 V CB -0.033 31.888 31.823 0.163 0.000 0.666 44 V HN 0.129 nan 8.190 nan 0.000 0.456 45 V N 0.036 120.014 119.914 0.106 0.000 2.407 45 V HA -0.276 3.850 4.120 0.010 0.000 0.248 45 V C 2.356 178.494 176.094 0.073 0.000 1.055 45 V CA 2.144 64.496 62.300 0.087 0.000 1.049 45 V CB -0.580 31.268 31.823 0.043 0.000 0.662 45 V HN 0.637 nan 8.190 nan 0.000 0.455 46 E N -0.555 119.670 120.200 0.041 0.000 2.076 46 E HA -0.224 4.132 4.350 0.010 0.000 0.190 46 E C 2.267 178.853 176.600 -0.023 0.000 0.979 46 E CA 0.920 57.325 56.400 0.008 0.000 0.807 46 E CB -0.142 29.555 29.700 -0.006 0.000 0.761 46 E HN 0.597 nan 8.360 nan 0.000 0.454 47 Q N -0.108 119.662 119.800 -0.050 0.000 2.112 47 Q HA -0.193 4.153 4.340 0.010 0.000 0.206 47 Q C 0.863 176.660 176.000 -0.339 0.000 0.987 47 Q CA 1.529 57.204 55.803 -0.212 0.000 0.858 47 Q CB 0.052 28.633 28.738 -0.263 0.000 0.905 47 Q HN 0.364 nan 8.270 nan 0.000 0.420 48 Y N -0.032 120.265 120.300 -0.005 0.000 2.485 48 Y HA 0.198 4.754 4.550 0.010 0.000 0.260 48 Y C -0.106 175.793 175.900 -0.002 0.000 1.173 48 Y CA -0.031 58.067 58.100 -0.004 0.000 1.252 48 Y CB 0.527 38.986 38.460 -0.001 0.000 1.123 48 Y HN 0.114 nan 8.280 nan 0.000 0.524 49 Q N 0.406 120.257 119.800 0.086 0.000 2.451 49 Q HA -0.214 4.132 4.340 0.010 0.000 0.305 49 Q C -0.783 175.257 176.000 0.066 0.000 1.345 49 Q CA 0.278 56.113 55.803 0.054 0.000 0.854 49 Q CB -2.094 26.664 28.738 0.032 0.000 1.162 49 Q HN 0.487 nan 8.270 nan 0.000 0.440 50 L N 0.368 121.638 121.223 0.078 0.000 2.395 50 L HA 0.266 4.612 4.340 0.010 0.000 0.269 50 L C 0.957 177.849 176.870 0.036 0.000 1.133 50 L CA -0.543 54.333 54.840 0.061 0.000 0.812 50 L CB 0.471 42.569 42.059 0.065 0.000 1.125 50 L HN 0.096 nan 8.230 nan 0.000 0.452 51 N N 2.387 121.105 118.700 0.030 0.000 3.188 51 N HA 0.394 5.140 4.740 0.010 0.000 0.279 51 N C -1.016 174.506 175.510 0.020 0.000 1.213 51 N CA -0.075 52.987 53.050 0.020 0.000 1.138 51 N CB 0.250 38.748 38.487 0.019 0.000 1.417 51 N HN 0.666 nan 8.380 nan 0.000 0.526 52 A N 1.061 123.890 122.820 0.014 0.000 2.422 52 A HA 0.561 4.887 4.320 0.010 0.000 0.302 52 A C -0.204 177.365 177.584 -0.026 0.000 1.041 52 A CA -0.712 51.334 52.037 0.014 0.000 0.708 52 A CB 0.900 19.919 19.000 0.031 0.000 1.257 52 A HN 0.309 nan 8.150 nan 0.000 0.414 53 T N 1.754 116.275 114.554 -0.056 0.000 2.851 53 T HA 0.390 4.746 4.350 0.010 0.000 0.298 53 T C 0.121 174.658 174.700 -0.271 0.000 0.977 53 T CA 0.035 62.004 62.100 -0.218 0.000 1.126 53 T CB 0.627 69.275 68.868 -0.366 0.000 0.916 53 T HN 0.442 nan 8.240 nan 0.000 0.529 54 V N 5.106 124.859 119.914 -0.270 0.000 2.385 54 V HA 0.275 4.401 4.120 0.010 0.000 0.269 54 V C -0.643 175.280 176.094 -0.286 0.000 1.043 54 V CA -0.566 61.630 62.300 -0.174 0.000 0.906 54 V CB -0.274 31.502 31.823 -0.078 0.000 0.995 54 V HN 0.725 nan 8.190 nan 0.000 0.467 55 Y N 7.010 127.325 120.300 0.024 0.000 2.387 55 Y HA 0.396 4.952 4.550 0.010 0.000 0.330 55 Y C -1.177 174.737 175.900 0.024 0.000 1.133 55 Y CA -2.229 55.885 58.100 0.023 0.000 1.152 55 Y CB 1.495 39.969 38.460 0.024 0.000 1.215 55 Y HN 0.409 nan 8.280 nan 0.000 0.466 56 P HA -0.087 nan 4.420 nan 0.000 0.223 56 P C -0.873 176.489 177.300 0.102 0.000 1.151 56 P CA 1.285 64.451 63.100 0.110 0.000 0.787 56 P CB 0.441 32.194 31.700 0.089 0.000 0.788 57 N N -1.684 117.087 118.700 0.118 0.000 2.927 57 N HA 0.074 4.820 4.740 0.010 0.000 0.248 57 N C 0.146 175.689 175.510 0.055 0.000 1.443 57 N CA -0.653 52.444 53.050 0.078 0.000 0.870 57 N CB -0.208 38.312 38.487 0.055 0.000 1.444 57 N HN -0.347 nan 8.380 nan 0.000 0.519 58 D N -0.892 119.530 120.400 0.037 0.000 2.178 58 D HA -0.159 4.487 4.640 0.010 0.000 0.202 58 D C 0.378 176.657 176.300 -0.035 0.000 0.974 58 D CA 1.149 55.154 54.000 0.008 0.000 0.841 58 D CB -0.318 40.497 40.800 0.024 0.000 0.953 58 D HN 0.573 nan 8.370 nan 0.000 0.478 59 D N 0.786 121.172 120.400 -0.024 0.000 2.097 59 D HA -0.150 4.496 4.640 0.010 0.000 0.195 59 D C 2.223 178.466 176.300 -0.094 0.000 0.989 59 D CA 2.246 56.221 54.000 -0.043 0.000 0.827 59 D CB -0.074 40.715 40.800 -0.018 0.000 0.966 59 D HN 0.413 nan 8.370 nan 0.000 0.456 60 S N 0.937 116.576 115.700 -0.100 0.000 2.383 60 S HA -0.109 4.367 4.470 0.010 0.000 0.227 60 S C 2.217 176.468 174.600 -0.582 0.000 1.026 60 S CA 0.312 58.398 58.200 -0.190 0.000 0.981 60 S CB -0.657 62.536 63.200 -0.010 0.000 0.818 60 S HN 0.255 nan 8.310 nan 0.000 0.472 61 L N 0.723 121.599 121.223 -0.578 0.000 2.046 61 L HA 0.092 4.438 4.340 0.010 0.000 0.208 61 L C 2.333 178.959 176.870 -0.406 0.000 1.077 61 L CA 1.347 55.737 54.840 -0.750 0.000 0.747 61 L CB -0.281 41.645 42.059 -0.221 0.000 0.896 61 L HN 0.313 nan 8.230 nan 0.000 0.432 62 L N -0.365 120.725 121.223 -0.222 0.000 2.291 62 L HA -0.079 4.267 4.340 0.010 0.000 0.214 62 L C 2.521 179.316 176.870 -0.124 0.000 1.120 62 L CA 0.688 55.452 54.840 -0.126 0.000 0.799 62 L CB -0.544 41.472 42.059 -0.072 0.000 0.925 62 L HN 0.335 nan 8.230 nan 0.000 0.446 63 A N -1.412 121.309 122.820 -0.165 0.000 2.167 63 A HA -0.106 4.220 4.320 0.010 0.000 0.214 63 A C 0.883 178.402 177.584 -0.109 0.000 1.151 63 A CA 0.163 52.130 52.037 -0.116 0.000 0.735 63 A CB -0.311 18.631 19.000 -0.098 0.000 0.802 63 A HN 0.252 nan 8.150 nan 0.000 0.467 64 D N 0.716 121.015 120.400 -0.168 0.000 2.342 64 D HA 0.014 4.660 4.640 0.010 0.000 0.260 64 D C 0.660 176.946 176.300 -0.024 0.000 1.278 64 D CA 0.081 54.034 54.000 -0.077 0.000 0.910 64 D CB 0.415 41.166 40.800 -0.081 0.000 1.079 64 D HN 0.428 nan 8.370 nan 0.000 0.496 65 E N 2.868 123.068 120.200 -0.000 0.000 2.472 65 E HA -0.108 4.247 4.350 0.010 0.000 0.200 65 E C 0.339 176.951 176.600 0.021 0.000 1.046 65 E CA 0.198 56.601 56.400 0.005 0.000 0.871 65 E CB 0.337 30.041 29.700 0.007 0.000 0.806 65 E HN 0.393 nan 8.360 nan 0.000 0.533 66 N N -0.026 118.695 118.700 0.036 0.000 2.322 66 N HA 0.011 4.757 4.740 0.010 0.000 0.194 66 N C -0.530 175.012 175.510 0.053 0.000 1.126 66 N CA 0.144 53.222 53.050 0.046 0.000 0.845 66 N CB 0.872 39.393 38.487 0.057 0.000 0.976 66 N HN -0.102 nan 8.380 nan 0.000 0.475 67 V N 1.529 121.469 119.914 0.044 0.000 2.383 67 V HA 0.141 4.267 4.120 0.010 0.000 0.275 67 V C 0.591 176.719 176.094 0.057 0.000 1.036 67 V CA -0.384 61.947 62.300 0.053 0.000 0.889 67 V CB 1.832 33.676 31.823 0.034 0.000 0.985 67 V HN 0.030 nan 8.190 nan 0.000 0.459 68 D N 3.230 123.681 120.400 0.085 0.000 2.324 68 D HA 0.330 4.976 4.640 0.010 0.000 0.212 68 D C 0.585 177.000 176.300 0.192 0.000 0.984 68 D CA 0.934 55.006 54.000 0.121 0.000 0.885 68 D CB 1.044 41.916 40.800 0.120 0.000 0.996 68 D HN 0.636 nan 8.370 nan 0.000 0.505 69 A N 0.280 123.214 122.820 0.190 0.000 2.594 69 A HA 0.594 4.920 4.320 0.010 0.000 0.295 69 A C -1.047 176.676 177.584 0.232 0.000 1.071 69 A CA -0.679 51.528 52.037 0.284 0.000 0.685 69 A CB 1.622 20.830 19.000 0.347 0.000 1.285 69 A HN -0.025 nan 8.150 nan 0.000 0.405 70 V N -0.916 119.147 119.914 0.248 0.000 2.914 70 V HA 0.851 4.977 4.120 0.010 0.000 0.314 70 V C -0.766 175.390 176.094 0.103 0.000 1.084 70 V CA -0.920 61.466 62.300 0.143 0.000 0.963 70 V CB 1.553 33.428 31.823 0.086 0.000 1.025 70 V HN 0.816 nan 8.190 nan 0.000 0.432 71 L N 2.962 124.206 121.223 0.034 0.000 2.307 71 L HA 0.670 5.016 4.340 0.010 0.000 0.284 71 L C -0.622 176.242 176.870 -0.009 0.000 1.023 71 L CA -0.888 53.948 54.840 -0.007 0.000 0.810 71 L CB 1.874 43.906 42.059 -0.044 0.000 1.231 71 L HN 0.507 nan 8.230 nan 0.000 0.423 72 V N 1.995 121.864 119.914 -0.074 0.000 2.311 72 V HA 0.262 4.388 4.120 0.010 0.000 0.275 72 V C 0.579 176.526 176.094 -0.245 0.000 1.022 72 V CA -0.151 62.055 62.300 -0.158 0.000 0.830 72 V CB 1.064 32.742 31.823 -0.242 0.000 1.012 72 V HN 0.961 nan 8.190 nan 0.000 0.452 73 T N -0.827 113.694 114.554 -0.055 0.000 3.442 73 T HA 0.215 4.571 4.350 0.010 0.000 0.295 73 T C 0.540 175.358 174.700 0.197 0.000 1.007 73 T CA 0.006 62.148 62.100 0.070 0.000 0.962 73 T CB 0.189 69.137 68.868 0.133 0.000 1.187 73 T HN 0.602 nan 8.240 nan 0.000 0.490 74 S N 0.054 115.907 115.700 0.254 0.000 2.632 74 S HA 0.517 4.993 4.470 0.010 0.000 0.267 74 S C -0.027 174.800 174.600 0.379 0.000 1.193 74 S CA -0.961 57.423 58.200 0.307 0.000 1.003 74 S CB -0.019 63.345 63.200 0.273 0.000 1.073 74 S HN 0.524 nan 8.310 nan 0.000 0.553 75 W N 1.709 123.054 121.300 0.075 0.000 2.343 75 W HA 0.359 5.024 4.660 0.009 0.000 0.337 75 W C 1.350 177.726 176.519 -0.238 0.000 1.320 75 W CA -0.014 57.309 57.345 -0.038 0.000 1.290 75 W CB -0.544 28.900 29.460 -0.027 0.000 1.206 75 W HN 0.883 nan 8.180 nan 0.000 0.565 76 G N 5.644 114.055 108.800 -0.648 0.000 2.574 76 G HA2 -0.289 3.677 3.960 0.010 0.000 0.220 76 G HA3 -0.289 3.677 3.960 0.010 0.000 0.220 76 G C -0.777 173.528 174.900 -0.990 0.000 1.173 76 G CA 1.331 45.816 45.100 -1.026 0.000 0.772 76 G HN 0.508 nan 8.290 nan 0.000 0.585 77 P HA 0.082 nan 4.420 nan 0.000 0.228 77 P C 1.500 178.475 177.300 -0.541 0.000 1.151 77 P CA 1.469 64.013 63.100 -0.927 0.000 0.770 77 P CB 0.015 30.846 31.700 -1.449 0.000 0.786 78 A N -2.313 120.275 122.820 -0.387 0.000 2.238 78 A HA -0.004 4.322 4.320 0.010 0.000 0.210 78 A C 1.696 179.321 177.584 0.069 0.000 1.179 78 A CA 0.237 52.257 52.037 -0.028 0.000 0.827 78 A CB -1.191 17.922 19.000 0.189 0.000 0.856 78 A HN 0.226 nan 8.150 nan 0.000 0.488 79 H N -0.366 118.644 119.070 -0.101 0.000 2.290 79 H HA -0.177 4.385 4.556 0.010 0.000 0.298 79 H C 2.141 177.432 175.328 -0.062 0.000 1.087 79 H CA 1.412 57.414 56.048 -0.076 0.000 1.291 79 H CB 0.143 29.837 29.762 -0.114 0.000 1.369 79 H HN 0.695 nan 8.280 nan 0.000 0.492 80 E N 1.076 121.311 120.200 0.060 0.000 2.070 80 E HA -0.223 4.133 4.350 0.010 0.000 0.197 80 E C 2.413 179.023 176.600 0.016 0.000 1.004 80 E CA 1.852 58.261 56.400 0.015 0.000 0.805 80 E CB 0.031 29.721 29.700 -0.017 0.000 0.744 80 E HN 0.471 nan 8.360 nan 0.000 0.451 81 S N -0.077 115.635 115.700 0.020 0.000 2.370 81 S HA -0.142 4.334 4.470 0.010 0.000 0.226 81 S C 2.244 176.858 174.600 0.024 0.000 1.033 81 S CA 1.512 59.725 58.200 0.022 0.000 1.011 81 S CB -0.369 62.849 63.200 0.031 0.000 0.852 81 S HN 0.172 nan 8.310 nan 0.000 0.457 82 S N 1.295 117.015 115.700 0.033 0.000 2.383 82 S HA 0.027 4.503 4.470 0.010 0.000 0.227 82 S C 1.969 176.575 174.600 0.011 0.000 1.026 82 S CA 1.048 59.262 58.200 0.024 0.000 0.981 82 S CB -0.545 62.673 63.200 0.030 0.000 0.818 82 S HN 0.424 nan 8.310 nan 0.000 0.472 83 V N 2.247 122.165 119.914 0.006 0.000 2.295 83 V HA -0.162 3.964 4.120 0.010 0.000 0.246 83 V C 2.186 178.288 176.094 0.012 0.000 1.049 83 V CA 1.520 63.822 62.300 0.004 0.000 1.024 83 V CB -0.732 31.088 31.823 -0.004 0.000 0.648 83 V HN 0.412 nan 8.190 nan 0.000 0.447 84 L N -0.515 120.714 121.223 0.011 0.000 2.012 84 L HA -0.226 4.120 4.340 0.010 0.000 0.210 84 L C 2.622 179.493 176.870 0.002 0.000 1.073 84 L CA 1.820 56.664 54.840 0.007 0.000 0.748 84 L CB -0.625 41.437 42.059 0.005 0.000 0.891 84 L HN 0.283 nan 8.230 nan 0.000 0.431 85 K N -0.101 120.301 120.400 0.003 0.000 2.063 85 K HA -0.172 4.154 4.320 0.010 0.000 0.208 85 K C 2.212 178.808 176.600 -0.007 0.000 1.048 85 K CA 1.437 57.722 56.287 -0.003 0.000 0.928 85 K CB -0.290 32.209 32.500 -0.001 0.000 0.713 85 K HN 0.309 nan 8.250 nan 0.000 0.442 86 A N 1.312 124.132 122.820 0.001 0.000 1.898 86 A HA -0.120 4.206 4.320 0.010 0.000 0.216 86 A C 2.099 179.678 177.584 -0.008 0.000 1.181 86 A CA 1.188 53.226 52.037 0.002 0.000 0.620 86 A CB -0.514 18.500 19.000 0.024 0.000 0.819 86 A HN 0.174 nan 8.150 nan 0.000 0.442 87 I N -0.673 119.898 120.570 0.000 0.000 2.286 87 I HA -0.257 3.919 4.170 0.010 0.000 0.248 87 I C 2.394 178.497 176.117 -0.024 0.000 1.115 87 I CA 1.487 62.783 61.300 -0.007 0.000 1.392 87 I CB -0.187 37.817 38.000 0.008 0.000 1.065 87 I HN 0.283 nan 8.210 nan 0.000 0.418 88 K N 0.779 121.167 120.400 -0.021 0.000 2.103 88 K HA -0.021 4.305 4.320 0.010 0.000 0.204 88 K C 1.947 178.528 176.600 -0.032 0.000 1.052 88 K CA 1.269 57.541 56.287 -0.025 0.000 0.945 88 K CB -0.156 32.333 32.500 -0.019 0.000 0.722 88 K HN 0.255 nan 8.250 nan 0.000 0.443 89 A N 0.826 123.626 122.820 -0.034 0.000 2.235 89 A HA -0.064 4.262 4.320 0.010 0.000 0.208 89 A C 0.004 177.552 177.584 -0.059 0.000 1.172 89 A CA 0.204 52.216 52.037 -0.042 0.000 0.786 89 A CB -0.267 18.710 19.000 -0.039 0.000 0.804 89 A HN 0.357 nan 8.150 nan 0.000 0.479 90 Q N -0.517 119.241 119.800 -0.070 0.000 2.451 90 Q HA -0.166 4.180 4.340 0.010 0.000 0.305 90 Q C -0.792 175.098 176.000 -0.183 0.000 1.345 90 Q CA 0.765 56.498 55.803 -0.116 0.000 0.854 90 Q CB -0.994 27.681 28.738 -0.105 0.000 1.162 90 Q HN 0.549 nan 8.270 nan 0.000 0.440 91 K N 0.501 120.816 120.400 -0.142 0.000 2.156 91 K HA 0.395 4.721 4.320 0.010 0.000 0.254 91 K C -0.325 176.198 176.600 -0.128 0.000 0.950 91 K CA -0.734 55.468 56.287 -0.142 0.000 0.849 91 K CB 0.730 33.223 32.500 -0.012 0.000 1.100 91 K HN 0.025 nan 8.250 nan 0.000 0.434 92 Y N -0.040 120.311 120.300 0.084 0.000 2.480 92 Y HA 0.209 4.765 4.550 0.010 0.000 0.338 92 Y C 0.732 176.801 175.900 0.282 0.000 1.220 92 Y CA -0.228 57.958 58.100 0.143 0.000 1.430 92 Y CB 0.655 39.122 38.460 0.012 0.000 1.311 92 Y HN 0.194 nan 8.280 nan 0.000 0.575 93 V N 4.938 125.157 119.914 0.508 0.000 2.733 93 V HA 0.486 4.612 4.120 0.010 0.000 0.306 93 V C -1.850 174.397 176.094 0.255 0.000 1.084 93 V CA -1.094 61.409 62.300 0.338 0.000 0.905 93 V CB 1.385 33.294 31.823 0.145 0.000 1.010 93 V HN 0.592 nan 8.190 nan 0.000 0.424 94 F N 7.525 127.317 119.950 -0.263 0.000 2.411 94 F HA 0.708 5.241 4.527 0.010 0.000 0.352 94 F C -0.208 175.385 175.800 -0.345 0.000 1.123 94 F CA -0.388 57.285 58.000 -0.545 0.000 1.044 94 F CB 1.006 39.291 39.000 -1.190 0.000 1.135 94 F HN 0.737 nan 8.300 nan 0.000 0.461 95 C N 7.870 126.696 119.300 -0.789 0.000 2.298 95 C HA 0.452 4.918 4.460 0.010 0.000 0.323 95 C C 0.017 174.528 174.990 -0.799 0.000 1.284 95 C CA -0.578 58.064 59.018 -0.627 0.000 1.577 95 C CB -0.082 27.420 27.740 -0.395 0.000 2.249 95 C HN 0.826 nan 8.230 nan 0.000 0.497 96 E N 2.701 122.555 120.200 -0.577 0.000 2.408 96 E HA 0.129 4.485 4.350 0.010 0.000 0.259 96 E C -0.076 176.389 176.600 -0.226 0.000 1.110 96 E CA 0.138 56.355 56.400 -0.305 0.000 0.929 96 E CB 1.048 30.751 29.700 0.006 0.000 0.971 96 E HN 0.621 nan 8.360 nan 0.000 0.438 97 V N 5.047 124.828 119.914 -0.221 0.000 2.673 97 V HA 0.050 4.176 4.120 0.010 0.000 0.303 97 V C -1.627 174.448 176.094 -0.032 0.000 1.046 97 V CA -0.694 61.449 62.300 -0.262 0.000 1.126 97 V CB 0.324 31.920 31.823 -0.378 0.000 0.934 97 V HN 0.582 nan 8.190 nan 0.000 0.487 98 P HA 0.279 nan 4.420 nan 0.000 0.285 98 P C 0.524 177.812 177.300 -0.020 0.000 1.269 98 P CA -0.706 62.333 63.100 -0.101 0.000 0.844 98 P CB 1.730 33.359 31.700 -0.119 0.000 1.094 99 L N 0.944 122.116 121.223 -0.085 0.000 2.046 99 L HA 0.109 4.455 4.340 0.010 0.000 0.208 99 L C 0.655 177.513 176.870 -0.019 0.000 1.077 99 L CA 2.187 56.992 54.840 -0.059 0.000 0.747 99 L CB -0.910 41.119 42.059 -0.050 0.000 0.896 99 L HN 0.652 nan 8.230 nan 0.000 0.432 100 A N -3.119 119.675 122.820 -0.044 0.000 2.610 100 A HA 0.469 4.795 4.320 0.010 0.000 0.291 100 A C 0.621 178.146 177.584 -0.097 0.000 1.086 100 A CA 0.128 52.127 52.037 -0.062 0.000 0.677 100 A CB 0.149 19.127 19.000 -0.037 0.000 1.278 100 A HN 0.189 nan 8.150 nan 0.000 0.414 101 T N -1.956 112.524 114.554 -0.125 0.000 3.088 101 T HA 0.299 4.655 4.350 0.010 0.000 0.259 101 T C 0.733 175.370 174.700 -0.105 0.000 1.122 101 T CA 1.433 63.449 62.100 -0.140 0.000 1.095 101 T CB -0.719 68.043 68.868 -0.178 0.000 0.930 101 T HN 1.706 nan 8.240 nan 0.000 0.508 102 T N -2.846 111.660 114.554 -0.080 0.000 2.896 102 T HA 0.784 5.140 4.350 0.010 0.000 0.297 102 T C 1.319 175.992 174.700 -0.044 0.000 1.108 102 T CA -0.407 61.654 62.100 -0.065 0.000 1.004 102 T CB 1.592 70.431 68.868 -0.048 0.000 1.159 102 T HN -0.010 nan 8.240 nan 0.000 0.499 103 A N 0.736 123.528 122.820 -0.048 0.000 1.940 103 A HA -0.062 4.264 4.320 0.010 0.000 0.219 103 A C 2.002 179.649 177.584 0.105 0.000 1.176 103 A CA 1.973 54.014 52.037 0.007 0.000 0.631 103 A CB -1.061 17.920 19.000 -0.032 0.000 0.814 103 A HN 0.926 nan 8.150 nan 0.000 0.446 104 E N -0.439 119.788 120.200 0.046 0.000 2.072 104 E HA -0.017 4.339 4.350 0.010 0.000 0.191 104 E C 2.147 178.761 176.600 0.024 0.000 0.985 104 E CA 1.093 57.516 56.400 0.037 0.000 0.801 104 E CB -0.587 29.123 29.700 0.015 0.000 0.750 104 E HN 0.551 nan 8.360 nan 0.000 0.452 105 G N 0.033 108.837 108.800 0.007 0.000 2.422 105 G HA2 -0.289 3.676 3.960 0.010 0.000 0.218 105 G HA3 -0.289 3.676 3.960 0.010 0.000 0.218 105 G C 1.658 176.565 174.900 0.012 0.000 1.146 105 G CA 1.048 46.147 45.100 -0.002 0.000 0.769 105 G HN 0.345 nan 8.290 nan 0.000 0.547 106 C N 0.436 119.755 119.300 0.033 0.000 2.435 106 C HA 0.109 4.575 4.460 0.010 0.000 0.279 106 C C 2.922 177.931 174.990 0.032 0.000 1.321 106 C CA 0.525 59.572 59.018 0.049 0.000 1.752 106 C CB -0.550 27.248 27.740 0.096 0.000 1.959 106 C HN 0.358 nan 8.230 nan 0.000 0.500 107 M N 0.588 120.201 119.600 0.022 0.000 2.175 107 M HA -0.076 4.409 4.480 0.010 0.000 0.264 107 M C 2.276 178.574 176.300 -0.004 0.000 1.063 107 M CA 1.424 56.700 55.300 -0.041 0.000 1.119 107 M CB -1.135 31.438 32.600 -0.045 0.000 1.377 107 M HN 0.421 nan 8.290 nan 0.000 0.415 108 R N -0.083 120.420 120.500 0.006 0.000 2.081 108 R HA -0.090 4.256 4.340 0.010 0.000 0.235 108 R C 2.192 178.499 176.300 0.011 0.000 1.131 108 R CA 1.274 57.376 56.100 0.005 0.000 0.960 108 R CB -0.425 29.876 30.300 0.003 0.000 0.856 108 R HN 0.332 nan 8.270 nan 0.000 0.436 109 I N 0.032 120.615 120.570 0.022 0.000 2.202 109 I HA -0.256 3.920 4.170 0.010 0.000 0.242 109 I C 2.294 178.450 176.117 0.065 0.000 1.091 109 I CA 1.039 62.361 61.300 0.038 0.000 1.368 109 I CB -0.242 37.783 38.000 0.043 0.000 1.058 109 I HN -0.037 nan 8.210 nan 0.000 0.410 110 V N 0.723 120.690 119.914 0.088 0.000 2.252 110 V HA -0.347 3.779 4.120 0.010 0.000 0.249 110 V C 2.392 178.526 176.094 0.067 0.000 1.056 110 V CA 2.174 64.573 62.300 0.166 0.000 1.022 110 V CB -0.654 31.291 31.823 0.204 0.000 0.641 110 V HN 0.432 nan 8.190 nan 0.000 0.445 111 E N -0.581 119.629 120.200 0.018 0.000 2.085 111 E HA -0.216 4.140 4.350 0.010 0.000 0.194 111 E C 2.329 178.887 176.600 -0.069 0.000 0.994 111 E CA 1.278 57.658 56.400 -0.034 0.000 0.801 111 E CB -0.078 29.608 29.700 -0.024 0.000 0.743 111 E HN 0.568 nan 8.360 nan 0.000 0.453 112 E N 0.384 120.559 120.200 -0.042 0.000 2.106 112 E HA -0.195 4.161 4.350 0.010 0.000 0.192 112 E C 1.868 178.417 176.600 -0.085 0.000 0.984 112 E CA 0.780 57.149 56.400 -0.052 0.000 0.806 112 E CB -0.132 29.555 29.700 -0.023 0.000 0.750 112 E HN 0.378 nan 8.360 nan 0.000 0.458 113 E N 0.707 120.861 120.200 -0.076 0.000 2.106 113 E HA -0.088 4.268 4.350 0.010 0.000 0.192 113 E C 2.089 178.425 176.600 -0.440 0.000 0.984 113 E CA 0.431 56.766 56.400 -0.109 0.000 0.806 113 E CB -0.036 29.708 29.700 0.074 0.000 0.750 113 E HN 0.167 nan 8.360 nan 0.000 0.458 114 I N 0.938 121.121 120.570 -0.645 0.000 2.700 114 I HA -0.241 3.935 4.170 0.010 0.000 0.261 114 I C 2.008 177.785 176.117 -0.567 0.000 1.219 114 I CA 0.966 61.612 61.300 -1.090 0.000 1.463 114 I CB -0.086 37.496 38.000 -0.696 0.000 1.092 114 I HN 0.091 nan 8.210 nan 0.000 0.452 115 K N 0.074 120.289 120.400 -0.309 0.000 2.167 115 K HA -0.041 4.285 4.320 0.010 0.000 0.203 115 K C 1.996 178.529 176.600 -0.112 0.000 1.052 115 K CA 0.772 56.960 56.287 -0.165 0.000 0.956 115 K CB -0.012 32.423 32.500 -0.108 0.000 0.735 115 K HN 0.116 nan 8.250 nan 0.000 0.451 116 V N 0.528 120.378 119.914 -0.107 0.000 2.594 116 V HA -0.143 3.983 4.120 0.010 0.000 0.253 116 V C 1.640 177.760 176.094 0.044 0.000 1.069 116 V CA 1.930 64.216 62.300 -0.022 0.000 1.082 116 V CB -0.751 31.076 31.823 0.005 0.000 0.680 116 V HN 0.707 nan 8.190 nan 0.000 0.469 117 G N 0.723 109.589 108.800 0.110 0.000 2.199 117 G HA2 -0.295 3.671 3.960 0.010 0.000 0.254 117 G HA3 -0.295 3.671 3.960 0.010 0.000 0.254 117 G C 0.217 175.274 174.900 0.261 0.000 0.982 117 G CA 0.633 45.855 45.100 0.204 0.000 0.632 117 G HN 0.780 nan 8.290 nan 0.000 0.529 118 K N -1.139 119.436 120.400 0.291 0.000 2.533 118 K HA 0.721 5.047 4.320 0.010 0.000 0.272 118 K C -0.479 176.292 176.600 0.285 0.000 0.985 118 K CA -1.283 55.110 56.287 0.176 0.000 0.876 118 K CB 1.431 33.996 32.500 0.107 0.000 1.452 118 K HN 0.074 nan 8.250 nan 0.000 0.439 119 R N 1.663 122.245 120.500 0.136 0.000 2.316 119 R HA 0.200 4.546 4.340 0.010 0.000 0.314 119 R C 0.372 176.844 176.300 0.286 0.000 1.069 119 R CA -0.042 56.196 56.100 0.231 0.000 0.959 119 R CB 0.354 30.724 30.300 0.117 0.000 0.987 119 R HN 0.607 nan 8.270 nan 0.000 0.446 120 L N 2.592 123.996 121.223 0.301 0.000 2.470 120 L HA 0.179 4.525 4.340 0.010 0.000 0.219 120 L C 0.191 177.266 176.870 0.341 0.000 1.071 120 L CA 0.305 55.322 54.840 0.296 0.000 0.850 120 L CB 0.577 42.718 42.059 0.138 0.000 1.040 120 L HN 0.271 nan 8.230 nan 0.000 0.475 121 V N 0.971 121.068 119.914 0.304 0.000 2.394 121 V HA 0.265 4.391 4.120 0.010 0.000 0.282 121 V C -0.292 175.951 176.094 0.249 0.000 1.031 121 V CA -0.383 62.067 62.300 0.250 0.000 0.881 121 V CB 1.460 33.397 31.823 0.191 0.000 0.982 121 V HN 0.198 nan 8.190 nan 0.000 0.451 122 Q N 3.823 123.749 119.800 0.210 0.000 2.330 122 Q HA 0.644 4.990 4.340 0.010 0.000 0.269 122 Q C -1.594 174.301 176.000 -0.175 0.000 1.022 122 Q CA -0.511 55.381 55.803 0.149 0.000 0.796 122 Q CB 2.239 31.200 28.738 0.371 0.000 1.271 122 Q HN 0.578 nan 8.270 nan 0.000 0.450 123 V N 2.608 122.416 119.914 -0.176 0.000 2.539 123 V HA 0.392 4.518 4.120 0.010 0.000 0.292 123 V C 1.007 176.788 176.094 -0.521 0.000 1.045 123 V CA -0.263 61.786 62.300 -0.418 0.000 0.945 123 V CB 1.595 33.263 31.823 -0.259 0.000 0.993 123 V HN 0.988 nan 8.190 nan 0.000 0.464 124 G N 3.105 111.430 108.800 -0.792 0.000 3.325 124 G HA2 0.078 4.044 3.960 0.010 0.000 0.242 124 G HA3 0.078 4.044 3.960 0.010 0.000 0.242 124 G C -0.046 174.751 174.900 -0.171 0.000 1.120 124 G CA -0.097 44.746 45.100 -0.429 0.000 1.778 124 G HN 0.470 nan 8.290 nan 0.000 0.610 125 F N 1.903 121.857 119.950 0.006 0.000 2.566 125 F HA 0.164 4.697 4.527 0.009 0.000 0.349 125 F C 1.935 177.721 175.800 -0.024 0.000 1.245 125 F CA -1.093 56.905 58.000 -0.003 0.000 1.169 125 F CB 0.813 39.741 39.000 -0.120 0.000 1.470 125 F HN 0.266 nan 8.300 nan 0.000 0.634 126 M N 0.892 120.557 119.600 0.108 0.000 2.374 126 M HA -0.064 4.422 4.480 0.010 0.000 0.264 126 M C 1.547 177.749 176.300 -0.163 0.000 1.067 126 M CA 1.437 56.727 55.300 -0.016 0.000 1.103 126 M CB -0.801 31.587 32.600 -0.354 0.000 1.402 126 M HN 0.420 nan 8.290 nan 0.000 0.444 127 R N 1.003 121.280 120.500 -0.373 0.000 2.159 127 R HA -0.029 4.317 4.340 0.010 0.000 0.237 127 R C 2.228 178.285 176.300 -0.405 0.000 1.131 127 R CA 1.334 57.090 56.100 -0.573 0.000 0.982 127 R CB -0.390 29.414 30.300 -0.828 0.000 0.868 127 R HN 0.569 nan 8.270 nan 0.000 0.453 128 R N -0.527 119.674 120.500 -0.498 0.000 2.241 128 R HA -0.125 4.221 4.340 0.010 0.000 0.224 128 R C 0.832 176.817 176.300 -0.524 0.000 1.101 128 R CA 1.059 56.657 56.100 -0.837 0.000 0.995 128 R CB 0.017 29.478 30.300 -1.398 0.000 0.870 128 R HN 0.356 nan 8.270 nan 0.000 0.463 129 Y N 0.030 120.252 120.300 -0.130 0.000 2.458 129 Y HA 0.105 4.661 4.550 0.010 0.000 0.256 129 Y C 0.676 176.624 175.900 0.080 0.000 1.159 129 Y CA -0.654 57.444 58.100 -0.003 0.000 1.261 129 Y CB 0.267 38.720 38.460 -0.011 0.000 1.119 129 Y HN -0.021 nan 8.280 nan 0.000 0.524 130 D N 0.671 121.216 120.400 0.242 0.000 2.389 130 D HA -0.047 4.599 4.640 0.010 0.000 0.247 130 D C 1.234 177.707 176.300 0.287 0.000 1.128 130 D CA 0.666 54.860 54.000 0.324 0.000 0.884 130 D CB 1.502 42.614 40.800 0.521 0.000 1.194 130 D HN 0.314 nan 8.370 nan 0.000 0.441 131 S N 2.615 118.446 115.700 0.219 0.000 2.400 131 S HA -0.127 4.349 4.470 0.010 0.000 0.232 131 S C 1.981 176.662 174.600 0.136 0.000 1.025 131 S CA 1.024 59.320 58.200 0.160 0.000 0.993 131 S CB -0.473 62.797 63.200 0.116 0.000 0.808 131 S HN 0.629 nan 8.310 nan 0.000 0.478 132 G N 0.242 109.115 108.800 0.121 0.000 2.404 132 G HA2 -0.114 3.852 3.960 0.010 0.000 0.215 132 G HA3 -0.114 3.852 3.960 0.010 0.000 0.215 132 G C 1.212 176.115 174.900 0.003 0.000 1.174 132 G CA 0.767 45.877 45.100 0.017 0.000 0.780 132 G HN 0.599 nan 8.290 nan 0.000 0.537 133 Y N 0.354 120.746 120.300 0.154 0.000 2.224 133 Y HA -0.092 4.464 4.550 0.010 0.000 0.289 133 Y C 3.059 179.077 175.900 0.196 0.000 1.146 133 Y CA 0.766 58.977 58.100 0.184 0.000 1.182 133 Y CB -0.193 38.404 38.460 0.228 0.000 0.983 133 Y HN 0.043 nan 8.280 nan 0.000 0.524 134 V N 0.024 120.137 119.914 0.332 0.000 2.332 134 V HA -0.356 3.770 4.120 0.010 0.000 0.248 134 V C 2.040 178.205 176.094 0.119 0.000 1.055 134 V CA 2.058 64.504 62.300 0.243 0.000 1.038 134 V CB -0.667 31.273 31.823 0.195 0.000 0.651 134 V HN 0.458 nan 8.190 nan 0.000 0.450 135 Q N -0.585 119.266 119.800 0.086 0.000 2.124 135 Q HA -0.151 4.195 4.340 0.010 0.000 0.202 135 Q C 2.309 178.308 176.000 -0.002 0.000 0.977 135 Q CA 1.506 57.327 55.803 0.031 0.000 0.850 135 Q CB -0.232 28.518 28.738 0.019 0.000 0.901 135 Q HN 0.556 nan 8.270 nan 0.000 0.429 136 L N 0.439 121.663 121.223 0.002 0.000 2.017 136 L HA -0.219 4.127 4.340 0.010 0.000 0.208 136 L C 2.453 179.272 176.870 -0.085 0.000 1.073 136 L CA 1.081 55.902 54.840 -0.032 0.000 0.745 136 L CB -0.385 41.668 42.059 -0.010 0.000 0.894 136 L HN 0.117 nan 8.230 nan 0.000 0.432 137 K N 0.614 120.945 120.400 -0.116 0.000 2.063 137 K HA -0.239 4.087 4.320 0.010 0.000 0.208 137 K C 1.989 178.466 176.600 -0.204 0.000 1.048 137 K CA 1.595 57.707 56.287 -0.291 0.000 0.928 137 K CB -0.204 32.015 32.500 -0.468 0.000 0.713 137 K HN 0.271 nan 8.250 nan 0.000 0.442 138 E N -0.569 119.567 120.200 -0.107 0.000 2.051 138 E HA -0.198 4.158 4.350 0.010 0.000 0.192 138 E C 1.771 178.310 176.600 -0.100 0.000 0.991 138 E CA 1.173 57.522 56.400 -0.085 0.000 0.799 138 E CB -0.200 29.480 29.700 -0.033 0.000 0.748 138 E HN 0.372 nan 8.360 nan 0.000 0.449 139 A N 1.204 123.973 122.820 -0.085 0.000 1.883 139 A HA -0.170 4.156 4.320 0.010 0.000 0.217 139 A C 2.253 179.763 177.584 -0.124 0.000 1.186 139 A CA 1.299 53.287 52.037 -0.081 0.000 0.624 139 A CB -0.717 18.249 19.000 -0.057 0.000 0.822 139 A HN 0.302 nan 8.150 nan 0.000 0.444 140 L N -0.554 120.576 121.223 -0.155 0.000 2.017 140 L HA -0.194 4.152 4.340 0.010 0.000 0.208 140 L C 2.091 178.770 176.870 -0.319 0.000 1.073 140 L CA 1.487 56.208 54.840 -0.198 0.000 0.745 140 L CB -0.699 41.240 42.059 -0.201 0.000 0.894 140 L HN 0.285 nan 8.230 nan 0.000 0.432 141 D N -0.078 120.135 120.400 -0.311 0.000 2.182 141 D HA -0.154 4.492 4.640 0.010 0.000 0.201 141 D C 1.610 177.606 176.300 -0.508 0.000 0.986 141 D CA 1.016 54.794 54.000 -0.370 0.000 0.847 141 D CB -0.266 40.397 40.800 -0.229 0.000 0.942 141 D HN 0.270 nan 8.370 nan 0.000 0.467 142 N N 0.230 118.733 118.700 -0.329 0.000 2.336 142 N HA -0.053 4.693 4.740 0.010 0.000 0.189 142 N C -0.249 175.214 175.510 -0.079 0.000 1.113 142 N CA 0.143 53.089 53.050 -0.173 0.000 0.858 142 N CB 0.020 38.471 38.487 -0.061 0.000 0.970 142 N HN 0.318 nan 8.380 nan 0.000 0.471 143 H N -1.800 117.248 119.070 -0.037 0.000 2.899 143 H HA -0.113 4.449 4.556 0.010 0.000 0.282 143 H C 1.270 176.583 175.328 -0.025 0.000 1.198 143 H CA 0.399 56.428 56.048 -0.032 0.000 1.140 143 H CB -1.915 27.831 29.762 -0.026 0.000 1.317 143 H HN 0.005 nan 8.280 nan 0.000 0.375 144 V N 0.979 120.909 119.914 0.026 0.000 2.380 144 V HA -0.240 3.886 4.120 0.010 0.000 0.251 144 V C 2.434 178.539 176.094 0.019 0.000 1.063 144 V CA 2.500 64.810 62.300 0.018 0.000 1.055 144 V CB -0.347 31.471 31.823 -0.009 0.000 0.657 144 V HN 0.661 nan 8.190 nan 0.000 0.455 145 I N -2.650 117.928 120.570 0.014 0.000 3.974 145 I HA 0.660 4.836 4.170 0.010 0.000 0.334 145 I C 0.939 177.068 176.117 0.021 0.000 1.437 145 I CA 0.292 61.599 61.300 0.012 0.000 1.113 145 I CB -0.189 37.811 38.000 -0.000 0.000 1.063 145 I HN 0.271 nan 8.210 nan 0.000 0.400 146 G N 2.017 110.842 108.800 0.042 0.000 2.645 146 G HA2 -0.221 3.745 3.960 0.010 0.000 0.239 146 G HA3 -0.221 3.745 3.960 0.010 0.000 0.239 146 G C -0.438 174.487 174.900 0.042 0.000 1.331 146 G CA -0.356 44.771 45.100 0.045 0.000 0.890 146 G HN 0.431 nan 8.290 nan 0.000 0.572 147 E N 1.798 122.016 120.200 0.030 0.000 2.366 147 E HA 0.282 4.638 4.350 0.010 0.000 0.266 147 E C -1.928 174.675 176.600 0.006 0.000 1.015 147 E CA -1.046 55.367 56.400 0.021 0.000 0.906 147 E CB 0.556 30.265 29.700 0.014 0.000 0.979 147 E HN 0.214 nan 8.360 nan 0.000 0.443 148 P HA 0.035 nan 4.420 nan 0.000 0.268 148 P C 0.288 177.580 177.300 -0.013 0.000 1.204 148 P CA 0.294 63.385 63.100 -0.015 0.000 0.768 148 P CB 0.602 32.287 31.700 -0.025 0.000 0.842 149 L N 1.282 122.493 121.223 -0.020 0.000 2.624 149 L HA 0.352 4.698 4.340 0.010 0.000 0.222 149 L C 0.852 177.699 176.870 -0.039 0.000 1.046 149 L CA 0.568 55.397 54.840 -0.018 0.000 0.872 149 L CB 0.050 42.103 42.059 -0.009 0.000 1.190 149 L HN 0.341 nan 8.230 nan 0.000 0.487 150 M N -0.027 119.527 119.600 -0.077 0.000 2.520 150 M HA 0.494 4.980 4.480 0.010 0.000 0.283 150 M C -1.599 174.554 176.300 -0.245 0.000 1.237 150 M CA -0.195 55.007 55.300 -0.163 0.000 0.885 150 M CB 3.692 36.173 32.600 -0.198 0.000 1.727 150 M HN -0.140 nan 8.290 nan 0.000 0.468 151 I N 1.836 122.225 120.570 -0.301 0.000 2.499 151 I HA 0.393 4.569 4.170 0.010 0.000 0.288 151 I C -1.095 174.823 176.117 -0.332 0.000 1.048 151 I CA -0.825 60.328 61.300 -0.246 0.000 1.062 151 I CB 1.767 39.729 38.000 -0.063 0.000 1.238 151 I HN 0.586 nan 8.210 nan 0.000 0.426 152 H N 5.129 124.219 119.070 0.034 0.000 2.587 152 H HA 0.486 5.048 4.556 0.010 0.000 0.325 152 H C -0.636 174.718 175.328 0.043 0.000 1.012 152 H CA -0.616 55.451 56.048 0.032 0.000 1.213 152 H CB 1.811 31.586 29.762 0.022 0.000 1.431 152 H HN 0.771 nan 8.280 nan 0.000 0.492 153 C N 1.479 120.869 119.300 0.150 0.000 3.080 153 C HA 1.015 5.481 4.460 0.010 0.000 0.307 153 C C -0.305 174.757 174.990 0.120 0.000 1.311 153 C CA -0.843 58.250 59.018 0.125 0.000 1.533 153 C CB 1.089 28.903 27.740 0.123 0.000 1.970 153 C HN 0.954 nan 8.230 nan 0.000 0.467 154 A N 0.239 123.129 122.820 0.116 0.000 2.520 154 A HA 0.795 5.121 4.320 0.010 0.000 0.298 154 A C -1.452 176.212 177.584 0.134 0.000 1.051 154 A CA -0.237 51.875 52.037 0.125 0.000 0.690 154 A CB 0.988 20.056 19.000 0.114 0.000 1.281 154 A HN 1.228 nan 8.150 nan 0.000 0.402 155 H N 1.577 120.672 119.070 0.043 0.000 2.860 155 H HA 0.559 5.120 4.556 0.009 0.000 0.312 155 H C -0.463 174.833 175.328 -0.053 0.000 0.995 155 H CA -0.551 55.490 56.048 -0.012 0.000 1.311 155 H CB 0.527 30.323 29.762 0.058 0.000 1.478 155 H HN 0.673 nan 8.280 nan 0.000 0.508 156 R N 3.518 124.042 120.500 0.039 0.000 2.637 156 R HA 0.312 4.658 4.340 0.010 0.000 0.291 156 R C -1.076 175.107 176.300 -0.195 0.000 0.963 156 R CA -1.039 55.008 56.100 -0.088 0.000 0.901 156 R CB 2.074 32.297 30.300 -0.128 0.000 1.160 156 R HN 0.551 nan 8.270 nan 0.000 0.457 157 N N 1.240 119.838 118.700 -0.170 0.000 2.242 157 N HA 0.346 5.092 4.740 0.010 0.000 0.292 157 N C -2.336 173.060 175.510 -0.191 0.000 1.125 157 N CA -1.779 51.261 53.050 -0.015 0.000 0.783 157 N CB 2.405 40.926 38.487 0.056 0.000 1.558 157 N HN 0.082 nan 8.380 nan 0.000 0.472 158 P HA 0.023 nan 4.420 nan 0.000 0.215 158 P C -0.283 176.916 177.300 -0.170 0.000 1.157 158 P CA 1.081 64.073 63.100 -0.179 0.000 0.859 158 P CB 0.246 31.899 31.700 -0.078 0.000 0.786 159 T N -2.117 112.367 114.554 -0.116 0.000 2.830 159 T HA 0.491 4.847 4.350 0.010 0.000 0.322 159 T C -1.750 172.880 174.700 -0.117 0.000 1.501 159 T CA -0.705 61.327 62.100 -0.114 0.000 1.036 159 T CB 0.938 69.769 68.868 -0.062 0.000 1.379 159 T HN -0.174 nan 8.240 nan 0.000 0.493 160 V N 0.524 120.354 119.914 -0.140 0.000 3.074 160 V HA 1.057 5.183 4.120 0.010 0.000 0.314 160 V C 0.723 176.811 176.094 -0.010 0.000 1.117 160 V CA -0.384 61.829 62.300 -0.145 0.000 1.014 160 V CB 1.339 32.899 31.823 -0.438 0.000 1.057 160 V HN 1.141 nan 8.190 nan 0.000 0.438 161 G N 0.279 109.118 108.800 0.065 0.000 2.616 161 G HA2 0.351 4.317 3.960 0.010 0.000 0.268 161 G HA3 0.351 4.317 3.960 0.010 0.000 0.268 161 G C 0.034 175.028 174.900 0.157 0.000 1.213 161 G CA 0.116 45.278 45.100 0.103 0.000 0.926 161 G HN 0.855 nan 8.290 nan 0.000 0.523 162 D N -0.165 120.318 120.400 0.138 0.000 2.218 162 D HA -0.137 4.509 4.640 0.010 0.000 0.204 162 D C 2.156 178.561 176.300 0.175 0.000 0.976 162 D CA 1.262 55.367 54.000 0.175 0.000 0.853 162 D CB 0.118 40.976 40.800 0.098 0.000 0.939 162 D HN 0.514 nan 8.370 nan 0.000 0.481 163 N N -0.201 118.582 118.700 0.138 0.000 2.467 163 N HA -0.166 4.580 4.740 0.010 0.000 0.184 163 N C 0.103 175.705 175.510 0.154 0.000 1.106 163 N CA -0.140 52.963 53.050 0.089 0.000 0.892 163 N CB -0.599 37.924 38.487 0.060 0.000 0.969 163 N HN 0.241 nan 8.380 nan 0.000 0.454 164 Y N 2.760 123.138 120.300 0.130 0.000 2.436 164 Y HA 0.144 4.701 4.550 0.012 0.000 0.336 164 Y C 0.641 176.663 175.900 0.204 0.000 1.049 164 Y CA -0.161 58.010 58.100 0.118 0.000 1.294 164 Y CB 0.449 38.952 38.460 0.073 0.000 1.179 164 Y HN 0.083 nan 8.280 nan 0.000 0.520 165 T N 0.329 114.834 114.554 -0.082 0.000 2.949 165 T HA 0.226 4.582 4.350 0.010 0.000 0.287 165 T C 1.036 175.716 174.700 -0.034 0.000 1.034 165 T CA -0.453 61.687 62.100 0.067 0.000 1.018 165 T CB 1.522 70.403 68.868 0.022 0.000 1.135 165 T HN 0.574 nan 8.240 nan 0.000 0.532 166 T N 1.509 116.099 114.554 0.059 0.000 2.699 166 T HA -0.171 4.185 4.350 0.010 0.000 0.268 166 T C 1.738 176.454 174.700 0.026 0.000 1.036 166 T CA 2.030 64.169 62.100 0.066 0.000 1.147 166 T CB -0.630 68.270 68.868 0.053 0.000 0.862 166 T HN 0.896 nan 8.240 nan 0.000 0.446 167 D N 1.134 121.518 120.400 -0.026 0.000 2.178 167 D HA -0.110 4.536 4.640 0.010 0.000 0.201 167 D C 1.942 178.179 176.300 -0.106 0.000 0.980 167 D CA 0.889 54.861 54.000 -0.047 0.000 0.842 167 D CB -0.460 40.307 40.800 -0.055 0.000 0.948 167 D HN 0.390 nan 8.370 nan 0.000 0.472 168 M N 0.783 120.243 119.600 -0.233 0.000 2.374 168 M HA -0.016 4.470 4.480 0.010 0.000 0.264 168 M C 2.496 178.676 176.300 -0.200 0.000 1.067 168 M CA 1.187 56.267 55.300 -0.366 0.000 1.103 168 M CB -0.160 31.949 32.600 -0.819 0.000 1.402 168 M HN 0.096 nan 8.290 nan 0.000 0.444 169 A N -0.235 122.569 122.820 -0.027 0.000 1.978 169 A HA -0.103 4.223 4.320 0.010 0.000 0.220 169 A C 2.201 179.815 177.584 0.050 0.000 1.170 169 A CA 1.741 53.868 52.037 0.151 0.000 0.636 169 A CB -0.652 18.461 19.000 0.188 0.000 0.810 169 A HN 0.327 nan 8.150 nan 0.000 0.448 170 V N -1.200 118.716 119.914 0.004 0.000 2.492 170 V HA -0.096 4.030 4.120 0.010 0.000 0.241 170 V C 2.499 178.573 176.094 -0.034 0.000 1.041 170 V CA 1.385 63.675 62.300 -0.017 0.000 1.057 170 V CB -0.262 31.542 31.823 -0.032 0.000 0.711 170 V HN 0.321 nan 8.190 nan 0.000 0.468 171 V N 0.523 120.401 119.914 -0.059 0.000 2.343 171 V HA -0.213 3.913 4.120 0.010 0.000 0.247 171 V C 2.020 178.077 176.094 -0.061 0.000 1.051 171 V CA 2.260 64.516 62.300 -0.073 0.000 1.036 171 V CB -0.542 31.223 31.823 -0.097 0.000 0.654 171 V HN 0.544 nan 8.190 nan 0.000 0.451 172 D N -1.292 119.076 120.400 -0.053 0.000 2.324 172 D HA 0.018 4.664 4.640 0.010 0.000 0.212 172 D C 2.149 178.491 176.300 0.069 0.000 0.984 172 D CA 1.141 55.133 54.000 -0.013 0.000 0.885 172 D CB 0.269 41.047 40.800 -0.036 0.000 0.996 172 D HN 0.380 nan 8.370 nan 0.000 0.505 173 T N 0.605 115.194 114.554 0.057 0.000 3.082 173 T HA 0.047 4.403 4.350 0.010 0.000 0.235 173 T C 1.675 176.451 174.700 0.126 0.000 0.991 173 T CA -0.104 62.009 62.100 0.022 0.000 1.220 173 T CB -0.149 68.644 68.868 -0.125 0.000 0.909 173 T HN -0.069 nan 8.240 nan 0.000 0.424 174 L N 2.146 123.416 121.223 0.078 0.000 2.353 174 L HA 0.111 4.457 4.340 0.010 0.000 0.220 174 L C 2.289 179.216 176.870 0.094 0.000 1.133 174 L CA 0.868 55.784 54.840 0.126 0.000 0.798 174 L CB -0.606 41.482 42.059 0.048 0.000 0.922 174 L HN 0.088 nan 8.230 nan 0.000 0.445 175 V N -0.558 119.383 119.914 0.044 0.000 2.453 175 V HA -0.349 3.777 4.120 0.010 0.000 0.252 175 V C 2.494 178.546 176.094 -0.070 0.000 1.068 175 V CA 2.077 64.358 62.300 -0.032 0.000 1.070 175 V CB -0.630 31.162 31.823 -0.052 0.000 0.664 175 V HN 0.642 nan 8.190 nan 0.000 0.461 176 H N -0.407 118.747 119.070 0.140 0.000 2.357 176 H HA -0.105 4.457 4.556 0.010 0.000 0.301 176 H C 2.354 177.643 175.328 -0.065 0.000 1.082 176 H CA 1.909 57.999 56.048 0.069 0.000 1.342 176 H CB -0.027 29.802 29.762 0.112 0.000 1.389 176 H HN 0.489 nan 8.280 nan 0.000 0.511 177 E N 0.802 121.082 120.200 0.135 0.000 2.085 177 E HA -0.108 4.248 4.350 0.010 0.000 0.194 177 E C 2.384 178.996 176.600 0.020 0.000 0.994 177 E CA 0.594 57.038 56.400 0.074 0.000 0.801 177 E CB -0.295 29.479 29.700 0.124 0.000 0.743 177 E HN 0.369 nan 8.360 nan 0.000 0.453 178 I N 0.737 121.299 120.570 -0.014 0.000 2.151 178 I HA -0.327 3.849 4.170 0.010 0.000 0.243 178 I C 2.133 178.291 176.117 0.068 0.000 1.080 178 I CA 1.780 63.080 61.300 -0.002 0.000 1.339 178 I CB -0.190 37.765 38.000 -0.076 0.000 1.039 178 I HN 0.158 nan 8.210 nan 0.000 0.409 179 D N -0.068 120.165 120.400 -0.279 0.000 2.097 179 D HA -0.175 4.471 4.640 0.010 0.000 0.197 179 D C 2.184 178.227 176.300 -0.428 0.000 0.984 179 D CA 1.085 54.760 54.000 -0.542 0.000 0.826 179 D CB 0.047 39.928 40.800 -1.531 0.000 0.973 179 D HN 0.075 nan 8.370 nan 0.000 0.460 180 V N 0.107 119.844 119.914 -0.295 0.000 2.453 180 V HA -0.103 4.023 4.120 0.010 0.000 0.247 180 V C 2.262 178.364 176.094 0.013 0.000 1.048 180 V CA 1.128 63.317 62.300 -0.185 0.000 1.049 180 V CB -0.292 31.316 31.823 -0.359 0.000 0.672 180 V HN 0.318 nan 8.190 nan 0.000 0.457 181 L N 0.213 121.466 121.223 0.049 0.000 2.027 181 L HA -0.164 4.182 4.340 0.010 0.000 0.206 181 L C 2.570 179.484 176.870 0.074 0.000 1.074 181 L CA 2.186 57.102 54.840 0.128 0.000 0.745 181 L CB -1.057 41.132 42.059 0.216 0.000 0.898 181 L HN 0.668 nan 8.230 nan 0.000 0.433 182 H N -2.329 116.776 119.070 0.058 0.000 2.423 182 H HA -0.242 4.320 4.556 0.010 0.000 0.297 182 H C 1.991 177.306 175.328 -0.021 0.000 1.075 182 H CA 1.190 57.142 56.048 -0.159 0.000 1.342 182 H CB -0.784 28.640 29.762 -0.562 0.000 1.395 182 H HN 0.432 nan 8.280 nan 0.000 0.530 183 W N 1.680 122.567 121.300 -0.689 0.000 2.358 183 W HA -0.095 4.570 4.660 0.009 0.000 0.303 183 W C 1.682 178.094 176.519 -0.180 0.000 1.208 183 W CA 1.631 58.741 57.345 -0.391 0.000 1.274 183 W CB -0.456 28.743 29.460 -0.436 0.000 1.138 183 W HN 0.234 nan 8.180 nan 0.000 0.515 184 L N 0.504 121.567 121.223 -0.266 0.000 2.012 184 L HA -0.216 4.130 4.340 0.010 0.000 0.210 184 L C 2.264 178.940 176.870 -0.323 0.000 1.073 184 L CA 1.935 56.521 54.840 -0.423 0.000 0.748 184 L CB -1.179 40.807 42.059 -0.121 0.000 0.891 184 L HN 0.106 nan 8.230 nan 0.000 0.431 185 V N -4.480 115.333 119.914 -0.170 0.000 3.621 185 V HA 0.217 4.343 4.120 0.010 0.000 0.285 185 V C 0.773 176.810 176.094 -0.094 0.000 1.346 185 V CA 0.077 62.308 62.300 -0.116 0.000 1.104 185 V CB -0.539 31.254 31.823 -0.050 0.000 0.913 185 V HN 0.651 nan 8.190 nan 0.000 0.432 186 N N 1.531 120.170 118.700 -0.101 0.000 2.714 186 N HA -0.210 4.536 4.740 0.010 0.000 0.253 186 N C -0.779 174.722 175.510 -0.015 0.000 1.024 186 N CA 1.363 54.388 53.050 -0.042 0.000 0.726 186 N CB -1.462 36.987 38.487 -0.062 0.000 0.908 186 N HN 0.907 nan 8.380 nan 0.000 0.542 187 D N -0.194 120.195 120.400 -0.019 0.000 2.859 187 D HA 0.297 4.943 4.640 0.010 0.000 0.223 187 D C -1.182 175.040 176.300 -0.132 0.000 1.218 187 D CA -0.476 53.498 54.000 -0.042 0.000 0.850 187 D CB 1.008 41.791 40.800 -0.028 0.000 1.656 187 D HN 0.189 nan 8.370 nan 0.000 0.484 188 D N 1.095 121.416 120.400 -0.131 0.000 2.313 188 D HA 0.224 4.870 4.640 0.010 0.000 0.247 188 D C -0.183 175.996 176.300 -0.201 0.000 1.094 188 D CA -0.012 53.847 54.000 -0.234 0.000 0.925 188 D CB 0.218 40.969 40.800 -0.083 0.000 1.188 188 D HN 0.201 nan 8.370 nan 0.000 0.430 189 Y N -0.051 120.222 120.300 -0.044 0.000 2.346 189 Y HA 0.201 4.757 4.550 0.010 0.000 0.330 189 Y C 1.615 177.494 175.900 -0.035 0.000 1.178 189 Y CA -0.333 57.742 58.100 -0.041 0.000 1.331 189 Y CB 0.843 39.262 38.460 -0.069 0.000 1.253 189 Y HN 0.582 nan 8.280 nan 0.000 0.529 190 E N 0.644 120.934 120.200 0.151 0.000 2.332 190 E HA 0.145 4.501 4.350 0.010 0.000 0.202 190 E C -0.426 176.200 176.600 0.043 0.000 0.877 190 E CA 0.464 56.908 56.400 0.072 0.000 0.979 190 E CB 0.544 30.275 29.700 0.053 0.000 0.969 190 E HN 0.599 nan 8.360 nan 0.000 0.495 191 S N -0.387 115.333 115.700 0.033 0.000 2.570 191 S HA 0.612 5.088 4.470 0.010 0.000 0.270 191 S C -0.846 173.729 174.600 -0.041 0.000 1.149 191 S CA -0.467 57.729 58.200 -0.006 0.000 0.837 191 S CB 1.787 64.985 63.200 -0.005 0.000 1.124 191 S HN 0.285 nan 8.310 nan 0.000 0.465 192 V N -1.161 118.717 119.914 -0.061 0.000 3.007 192 V HA 0.878 5.004 4.120 0.010 0.000 0.311 192 V C -1.081 174.969 176.094 -0.074 0.000 1.120 192 V CA -0.573 61.673 62.300 -0.089 0.000 0.980 192 V CB 1.420 33.169 31.823 -0.123 0.000 1.033 192 V HN 1.232 nan 8.190 nan 0.000 0.429 193 Q N 1.676 121.426 119.800 -0.083 0.000 2.340 193 Q HA 0.746 5.092 4.340 0.010 0.000 0.276 193 Q C -2.285 173.643 176.000 -0.120 0.000 1.048 193 Q CA -0.635 55.118 55.803 -0.084 0.000 0.832 193 Q CB 2.939 31.639 28.738 -0.064 0.000 1.373 193 Q HN 0.838 nan 8.270 nan 0.000 0.409 194 V N 4.873 124.692 119.914 -0.158 0.000 2.495 194 V HA 0.558 4.684 4.120 0.010 0.000 0.298 194 V C -0.377 175.500 176.094 -0.361 0.000 1.031 194 V CA -0.519 61.616 62.300 -0.275 0.000 0.871 194 V CB 1.628 33.249 31.823 -0.336 0.000 0.988 194 V HN 0.676 nan 8.190 nan 0.000 0.432 195 I N 4.535 124.879 120.570 -0.377 0.000 2.465 195 I HA 0.442 4.618 4.170 0.010 0.000 0.291 195 I C -1.326 174.569 176.117 -0.370 0.000 1.014 195 I CA -0.685 60.434 61.300 -0.302 0.000 1.093 195 I CB 1.953 39.871 38.000 -0.136 0.000 1.267 195 I HN 0.485 nan 8.210 nan 0.000 0.431 196 Y N 6.054 126.342 120.300 -0.021 0.000 2.385 196 Y HA 0.432 4.988 4.550 0.009 0.000 0.341 196 Y C -1.920 173.958 175.900 -0.037 0.000 0.965 196 Y CA -2.292 55.791 58.100 -0.028 0.000 1.180 196 Y CB 0.189 38.636 38.460 -0.022 0.000 1.139 196 Y HN 0.390 nan 8.280 nan 0.000 0.502 197 P HA 0.131 nan 4.420 nan 0.000 0.275 197 P C -0.772 176.541 177.300 0.023 0.000 1.270 197 P CA -0.963 62.150 63.100 0.021 0.000 0.791 197 P CB 0.567 32.244 31.700 -0.038 0.000 1.089 198 K N 0.054 120.449 120.400 -0.007 0.000 2.518 198 K HA 0.027 4.353 4.320 0.010 0.000 0.276 198 K C 0.219 176.798 176.600 -0.034 0.000 0.974 198 K CA -0.188 56.090 56.287 -0.015 0.000 0.986 198 K CB 0.427 32.916 32.500 -0.018 0.000 0.901 198 K HN 0.252 nan 8.250 nan 0.000 0.497 199 K N 1.847 122.230 120.400 -0.029 0.000 2.326 199 K HA -0.016 4.310 4.320 0.010 0.000 0.275 199 K C -0.330 176.254 176.600 -0.026 0.000 1.018 199 K CA -0.229 56.037 56.287 -0.034 0.000 0.962 199 K CB 0.989 33.467 32.500 -0.037 0.000 0.953 199 K HN 0.694 nan 8.250 nan 0.000 0.475 200 S N 2.460 118.151 115.700 -0.016 0.000 2.565 200 S HA 0.046 4.522 4.470 0.010 0.000 0.276 200 S C 1.127 175.760 174.600 0.054 0.000 1.326 200 S CA -0.341 57.882 58.200 0.039 0.000 1.045 200 S CB 0.816 64.112 63.200 0.160 0.000 0.918 200 S HN 0.748 nan 8.310 nan 0.000 0.505 201 K N 3.702 124.135 120.400 0.055 0.000 2.281 201 K HA -0.132 4.194 4.320 0.010 0.000 0.203 201 K C 0.719 177.348 176.600 0.049 0.000 1.046 201 K CA 1.565 57.877 56.287 0.043 0.000 0.938 201 K CB -0.364 32.161 32.500 0.041 0.000 0.737 201 K HN 0.494 nan 8.250 nan 0.000 0.458 202 N N 1.016 119.763 118.700 0.079 0.000 2.515 202 N HA 0.039 4.785 4.740 0.010 0.000 0.185 202 N C 0.100 175.632 175.510 0.037 0.000 1.109 202 N CA 0.723 53.808 53.050 0.058 0.000 0.903 202 N CB 0.307 38.831 38.487 0.062 0.000 0.969 202 N HN 0.362 nan 8.380 nan 0.000 0.450 203 A N 0.543 123.388 122.820 0.041 0.000 2.303 203 A HA 0.561 4.887 4.320 0.010 0.000 0.317 203 A C 0.248 177.810 177.584 -0.037 0.000 1.149 203 A CA -0.579 51.457 52.037 -0.003 0.000 0.822 203 A CB 0.722 19.726 19.000 0.005 0.000 1.131 203 A HN 0.134 nan 8.150 nan 0.000 0.493 204 L N 2.189 123.361 121.223 -0.085 0.000 2.452 204 L HA 0.174 4.520 4.340 0.010 0.000 0.267 204 L C -1.288 175.507 176.870 -0.125 0.000 1.188 204 L CA -1.459 53.336 54.840 -0.076 0.000 0.821 204 L CB 0.602 42.642 42.059 -0.033 0.000 1.102 204 L HN 0.539 nan 8.230 nan 0.000 0.470 205 P HA -0.215 nan 4.420 nan 0.000 0.217 205 P C 1.127 178.420 177.300 -0.012 0.000 1.148 205 P CA 1.467 64.565 63.100 -0.004 0.000 0.834 205 P CB -0.135 31.592 31.700 0.046 0.000 0.783 206 H N -1.968 117.106 119.070 0.006 0.000 2.535 206 H HA 0.110 4.672 4.556 0.010 0.000 0.273 206 H C 0.555 175.883 175.328 -0.000 0.000 0.983 206 H CA 0.007 56.054 56.048 -0.001 0.000 1.238 206 H CB -0.430 29.337 29.762 0.008 0.000 1.412 206 H HN 0.100 nan 8.280 nan 0.000 0.562 207 L N 2.292 123.219 121.223 -0.493 0.000 2.289 207 L HA 0.280 4.626 4.340 0.010 0.000 0.285 207 L C -0.433 176.356 176.870 -0.136 0.000 1.049 207 L CA -0.600 54.068 54.840 -0.288 0.000 0.804 207 L CB 1.446 43.311 42.059 -0.324 0.000 1.195 207 L HN -0.044 nan 8.230 nan 0.000 0.428 208 K N 4.088 124.433 120.400 -0.091 0.000 2.273 208 K HA 0.364 4.690 4.320 0.010 0.000 0.287 208 K C -1.240 175.384 176.600 0.040 0.000 1.089 208 K CA -0.209 56.007 56.287 -0.118 0.000 0.909 208 K CB 0.444 32.717 32.500 -0.379 0.000 1.123 208 K HN 0.555 nan 8.250 nan 0.000 0.473 209 D N 3.699 124.123 120.400 0.041 0.000 2.931 209 D HA 0.229 4.875 4.640 0.010 0.000 0.215 209 D C -2.695 173.614 176.300 0.015 0.000 1.297 209 D CA -1.590 52.468 54.000 0.096 0.000 0.892 209 D CB 1.873 42.751 40.800 0.129 0.000 1.642 209 D HN 0.110 nan 8.370 nan 0.000 0.560 210 P HA 0.271 nan 4.420 nan 0.000 0.279 210 P C -1.120 176.221 177.300 0.069 0.000 1.282 210 P CA -0.392 62.673 63.100 -0.059 0.000 0.788 210 P CB 0.843 32.328 31.700 -0.359 0.000 1.139 211 Q N -1.063 118.778 119.800 0.068 0.000 2.462 211 Q HA 0.735 5.081 4.340 0.010 0.000 0.285 211 Q C -1.282 174.699 176.000 -0.032 0.000 1.035 211 Q CA -0.984 54.836 55.803 0.029 0.000 0.799 211 Q CB 1.654 30.422 28.738 0.050 0.000 1.452 211 Q HN 0.273 nan 8.270 nan 0.000 0.404 212 I N 1.504 122.013 120.570 -0.102 0.000 2.436 212 I HA 0.424 4.600 4.170 0.010 0.000 0.289 212 I C -0.981 175.069 176.117 -0.112 0.000 1.010 212 I CA -1.242 60.013 61.300 -0.075 0.000 1.098 212 I CB 2.232 40.194 38.000 -0.062 0.000 1.266 212 I HN 0.408 nan 8.210 nan 0.000 0.434 213 V N 7.122 126.992 119.914 -0.074 0.000 2.384 213 V HA 0.353 4.479 4.120 0.010 0.000 0.287 213 V C -0.064 175.987 176.094 -0.071 0.000 1.020 213 V CA -0.721 61.524 62.300 -0.091 0.000 0.850 213 V CB 1.754 33.524 31.823 -0.087 0.000 0.987 213 V HN 0.371 nan 8.190 nan 0.000 0.436 214 V N 6.773 126.642 119.914 -0.076 0.000 2.370 214 V HA 0.509 4.635 4.120 0.010 0.000 0.279 214 V C -0.094 175.958 176.094 -0.070 0.000 1.029 214 V CA -0.266 62.001 62.300 -0.055 0.000 0.870 214 V CB 1.328 33.127 31.823 -0.040 0.000 0.984 214 V HN 0.675 nan 8.190 nan 0.000 0.451 215 I N 4.425 124.953 120.570 -0.071 0.000 2.465 215 I HA 0.506 4.682 4.170 0.010 0.000 0.291 215 I C -0.139 175.970 176.117 -0.014 0.000 1.014 215 I CA -0.501 60.744 61.300 -0.092 0.000 1.093 215 I CB 2.119 39.988 38.000 -0.217 0.000 1.267 215 I HN 0.587 nan 8.210 nan 0.000 0.431 216 E N 4.091 124.302 120.200 0.018 0.000 2.183 216 E HA 0.393 4.749 4.350 0.010 0.000 0.271 216 E C -0.543 176.126 176.600 0.115 0.000 0.919 216 E CA -0.720 55.712 56.400 0.053 0.000 0.781 216 E CB 2.311 32.028 29.700 0.028 0.000 1.140 216 E HN 0.647 nan 8.360 nan 0.000 0.402 217 T N -0.721 113.905 114.554 0.121 0.000 2.902 217 T HA 0.236 4.592 4.350 0.010 0.000 0.280 217 T C 0.956 175.692 174.700 0.060 0.000 0.992 217 T CA -0.754 61.418 62.100 0.119 0.000 1.015 217 T CB 1.333 70.249 68.868 0.081 0.000 1.044 217 T HN 0.341 nan 8.240 nan 0.000 0.520 218 K N 0.644 121.067 120.400 0.039 0.000 2.147 218 K HA -0.018 4.308 4.320 0.010 0.000 0.205 218 K C 2.257 178.869 176.600 0.021 0.000 1.049 218 K CA 1.287 57.590 56.287 0.027 0.000 0.936 218 K CB -0.539 31.973 32.500 0.020 0.000 0.722 218 K HN 0.813 nan 8.250 nan 0.000 0.446 219 G N -0.165 108.645 108.800 0.017 0.000 2.813 219 G HA2 0.088 4.054 3.960 0.010 0.000 0.209 219 G HA3 0.088 4.054 3.960 0.010 0.000 0.209 219 G C 0.832 175.741 174.900 0.014 0.000 1.150 219 G CA 0.464 45.572 45.100 0.013 0.000 0.785 219 G HN 0.410 nan 8.290 nan 0.000 0.535 220 G N -0.345 108.467 108.800 0.020 0.000 2.144 220 G HA2 -0.228 3.737 3.960 0.010 0.000 0.218 220 G HA3 -0.228 3.737 3.960 0.010 0.000 0.218 220 G C 0.268 175.177 174.900 0.016 0.000 0.988 220 G CA -0.126 44.985 45.100 0.018 0.000 0.659 220 G HN 0.426 nan 8.290 nan 0.000 0.522 221 I N 1.128 121.711 120.570 0.022 0.000 2.496 221 I HA 0.350 4.526 4.170 0.010 0.000 0.285 221 I C 0.611 176.740 176.117 0.020 0.000 1.080 221 I CA -0.500 60.809 61.300 0.015 0.000 1.404 221 I CB 1.380 39.393 38.000 0.021 0.000 1.403 221 I HN -0.113 nan 8.210 nan 0.000 0.539 222 V N 7.937 127.848 119.914 -0.005 0.000 2.398 222 V HA 0.420 4.545 4.120 0.010 0.000 0.286 222 V C 0.058 176.130 176.094 -0.036 0.000 1.026 222 V CA -0.441 61.854 62.300 -0.008 0.000 0.868 222 V CB 1.526 33.346 31.823 -0.006 0.000 0.982 222 V HN 0.452 nan 8.190 nan 0.000 0.443 223 I N 5.963 126.523 120.570 -0.017 0.000 2.378 223 I HA 0.434 4.610 4.170 0.010 0.000 0.291 223 I C -0.275 175.836 176.117 -0.010 0.000 0.992 223 I CA -0.471 60.814 61.300 -0.025 0.000 1.154 223 I CB 1.724 39.727 38.000 0.004 0.000 1.315 223 I HN 0.707 nan 8.210 nan 0.000 0.448 224 N N 6.313 125.026 118.700 0.021 0.000 2.476 224 N HA 0.547 5.293 4.740 0.010 0.000 0.257 224 N C -1.171 174.380 175.510 0.068 0.000 0.970 224 N CA -0.533 52.550 53.050 0.055 0.000 0.938 224 N CB 2.210 40.761 38.487 0.107 0.000 1.144 224 N HN 0.548 nan 8.380 nan 0.000 0.500 225 A N 2.129 124.970 122.820 0.035 0.000 2.258 225 A HA 0.290 4.616 4.320 0.010 0.000 0.316 225 A C 0.019 177.633 177.584 0.050 0.000 1.279 225 A CA -0.780 51.288 52.037 0.051 0.000 0.876 225 A CB 0.567 19.586 19.000 0.031 0.000 1.170 225 A HN 0.787 nan 8.150 nan 0.000 0.520 226 E N 3.223 123.469 120.200 0.077 0.000 2.227 226 E HA 0.514 4.870 4.350 0.010 0.000 0.282 226 E C -1.198 175.470 176.600 0.114 0.000 1.015 226 E CA -0.316 56.131 56.400 0.078 0.000 0.823 226 E CB 0.626 30.377 29.700 0.086 0.000 1.081 226 E HN 0.611 nan 8.360 nan 0.000 0.396 227 I N 4.936 125.569 120.570 0.105 0.000 2.418 227 I HA 0.240 4.416 4.170 0.010 0.000 0.287 227 I C -1.253 174.978 176.117 0.191 0.000 1.008 227 I CA -1.000 60.377 61.300 0.129 0.000 1.104 227 I CB 1.270 39.324 38.000 0.091 0.000 1.264 227 I HN 0.504 nan 8.210 nan 0.000 0.438 228 Y N 7.189 127.496 120.300 0.012 0.000 2.400 228 Y HA 0.336 4.892 4.550 0.011 0.000 0.335 228 Y C 0.154 176.022 175.900 -0.054 0.000 1.066 228 Y CA -1.467 56.630 58.100 -0.004 0.000 1.285 228 Y CB 1.506 39.977 38.460 0.018 0.000 1.103 228 Y HN 0.376 nan 8.280 nan 0.000 0.490 229 V N 0.970 120.909 119.914 0.042 0.000 3.649 229 V HA 0.316 4.442 4.120 0.010 0.000 0.275 229 V C 0.115 176.042 176.094 -0.278 0.000 1.281 229 V CA 0.709 62.893 62.300 -0.192 0.000 1.143 229 V CB -0.032 31.586 31.823 -0.342 0.000 0.892 229 V HN 0.706 nan 8.190 nan 0.000 0.441 230 N N 0.664 119.163 118.700 -0.335 0.000 2.599 230 N HA 0.189 4.935 4.740 0.010 0.000 0.309 230 N C 0.992 176.075 175.510 -0.711 0.000 1.743 230 N CA 0.609 53.452 53.050 -0.344 0.000 0.918 230 N CB 1.034 39.470 38.487 -0.086 0.000 1.339 230 N HN 0.763 nan 8.380 nan 0.000 0.493 231 C N -0.448 118.223 119.300 -1.047 0.000 2.522 231 C HA 0.237 4.703 4.460 0.010 0.000 0.271 231 C C 1.769 176.527 174.990 -0.387 0.000 1.425 231 C CA -0.027 58.338 59.018 -1.089 0.000 1.751 231 C CB -0.903 26.286 27.740 -0.918 0.000 1.775 231 C HN 0.688 nan 8.230 nan 0.000 0.557 232 K N -0.271 119.944 120.400 -0.308 0.000 4.770 232 K HA -0.402 3.924 4.320 0.010 0.000 0.417 232 K C 1.146 177.700 176.600 -0.076 0.000 0.474 232 K CA 2.317 58.529 56.287 -0.126 0.000 1.797 232 K CB -2.065 30.420 32.500 -0.025 0.000 1.001 232 K HN 0.782 nan 8.250 nan 0.000 0.567 233 Y N -0.874 119.390 120.300 -0.061 0.000 2.457 233 Y HA 0.377 4.930 4.550 0.006 0.000 0.292 233 Y C 0.841 176.734 175.900 -0.012 0.000 1.125 233 Y CA 1.031 59.114 58.100 -0.027 0.000 1.254 233 Y CB 0.213 38.661 38.460 -0.019 0.000 1.012 233 Y HN 0.329 nan 8.280 nan 0.000 0.555 234 G N -1.116 107.410 108.800 -0.458 0.000 2.315 234 G HA2 0.197 4.163 3.960 0.010 0.000 0.294 234 G HA3 0.197 4.163 3.960 0.010 0.000 0.294 234 G C -2.413 172.332 174.900 -0.259 0.000 1.300 234 G CA -0.944 44.025 45.100 -0.217 0.000 0.843 234 G HN 0.199 nan 8.290 nan 0.000 0.527 235 Y N 1.368 121.583 120.300 -0.143 0.000 2.328 235 Y HA 0.661 5.216 4.550 0.008 0.000 0.337 235 Y C -0.968 174.914 175.900 -0.030 0.000 1.008 235 Y CA -0.536 57.526 58.100 -0.062 0.000 1.129 235 Y CB 1.893 40.387 38.460 0.057 0.000 1.185 235 Y HN 0.486 nan 8.280 nan 0.000 0.476 236 D N 6.190 126.275 120.400 -0.525 0.000 2.891 236 D HA 0.313 4.959 4.640 0.010 0.000 0.224 236 D C -1.664 174.456 176.300 -0.300 0.000 1.321 236 D CA -0.320 53.531 54.000 -0.249 0.000 0.929 236 D CB 1.310 42.111 40.800 0.002 0.000 1.551 236 D HN 0.359 nan 8.370 nan 0.000 0.574 237 I N 3.188 123.632 120.570 -0.210 0.000 2.378 237 I HA 0.370 4.546 4.170 0.010 0.000 0.291 237 I C -0.022 176.083 176.117 -0.021 0.000 0.992 237 I CA -0.647 60.581 61.300 -0.120 0.000 1.154 237 I CB 1.344 39.332 38.000 -0.020 0.000 1.315 237 I HN 0.285 nan 8.210 nan 0.000 0.448 238 Q N 4.424 124.235 119.800 0.018 0.000 2.375 238 Q HA 0.507 4.853 4.340 0.010 0.000 0.271 238 Q C -1.201 174.832 176.000 0.056 0.000 1.074 238 Q CA -0.365 55.455 55.803 0.029 0.000 0.808 238 Q CB 3.322 32.085 28.738 0.041 0.000 1.327 238 Q HN 0.738 nan 8.270 nan 0.000 0.441 239 C N 1.914 121.233 119.300 0.032 0.000 2.705 239 C HA 0.461 4.927 4.460 0.010 0.000 0.369 239 C C -1.110 173.900 174.990 0.032 0.000 1.069 239 C CA -0.220 58.831 59.018 0.055 0.000 1.260 239 C CB 1.087 28.867 27.740 0.066 0.000 1.764 239 C HN 0.979 nan 8.230 nan 0.000 0.469 240 E N 4.988 125.228 120.200 0.066 0.000 2.234 240 E HA 0.674 5.030 4.350 0.010 0.000 0.266 240 E C -1.315 175.306 176.600 0.035 0.000 0.877 240 E CA -0.531 55.906 56.400 0.062 0.000 0.758 240 E CB 1.280 31.052 29.700 0.119 0.000 1.170 240 E HN 0.745 nan 8.360 nan 0.000 0.415 241 I N 4.570 125.147 120.570 0.011 0.000 2.382 241 I HA 0.240 4.416 4.170 0.010 0.000 0.285 241 I C -0.666 175.443 176.117 -0.012 0.000 1.007 241 I CA -0.971 60.318 61.300 -0.018 0.000 1.142 241 I CB 1.746 39.735 38.000 -0.018 0.000 1.289 241 I HN 0.275 nan 8.210 nan 0.000 0.453 242 V N 6.054 125.950 119.914 -0.029 0.000 2.385 242 V HA 0.503 4.629 4.120 0.010 0.000 0.269 242 V C 0.840 176.927 176.094 -0.011 0.000 1.043 242 V CA -0.281 62.018 62.300 -0.002 0.000 0.906 242 V CB 0.853 32.687 31.823 0.018 0.000 0.995 242 V HN 0.880 nan 8.190 nan 0.000 0.467 243 G N 2.895 111.694 108.800 -0.001 0.000 2.552 243 G HA2 0.443 4.409 3.960 0.010 0.000 0.318 243 G HA3 0.443 4.409 3.960 0.010 0.000 0.318 243 G C 0.432 175.336 174.900 0.006 0.000 1.240 243 G CA -0.367 44.733 45.100 -0.001 0.000 1.002 243 G HN 0.675 nan 8.290 nan 0.000 0.493 244 E N -0.600 119.605 120.200 0.007 0.000 2.097 244 E HA -0.128 4.228 4.350 0.010 0.000 0.196 244 E C 0.730 177.336 176.600 0.009 0.000 1.000 244 E CA 1.552 57.957 56.400 0.008 0.000 0.804 244 E CB 0.195 29.900 29.700 0.007 0.000 0.740 244 E HN 0.375 nan 8.360 nan 0.000 0.454 245 D N -1.480 118.926 120.400 0.010 0.000 2.500 245 D HA 0.222 4.868 4.640 0.010 0.000 0.217 245 D C 0.273 176.579 176.300 0.010 0.000 1.159 245 D CA 0.340 54.346 54.000 0.010 0.000 0.828 245 D CB 1.466 42.272 40.800 0.010 0.000 1.039 245 D HN 0.158 nan 8.370 nan 0.000 0.512 246 G N -0.117 108.689 108.800 0.010 0.000 2.488 246 G HA2 0.580 4.546 3.960 0.010 0.000 0.301 246 G HA3 0.580 4.546 3.960 0.010 0.000 0.301 246 G C -1.793 173.112 174.900 0.010 0.000 1.339 246 G CA -0.700 44.405 45.100 0.009 0.000 0.803 246 G HN -0.013 nan 8.290 nan 0.000 0.482 247 I N 0.907 121.483 120.570 0.010 0.000 2.534 247 I HA 0.449 4.625 4.170 0.010 0.000 0.288 247 I C -0.305 175.814 176.117 0.005 0.000 1.077 247 I CA -0.855 60.452 61.300 0.013 0.000 1.051 247 I CB 2.085 40.100 38.000 0.025 0.000 1.234 247 I HN 0.631 nan 8.210 nan 0.000 0.425 248 I N 2.490 123.059 120.570 -0.001 0.000 2.648 248 I HA 0.703 4.879 4.170 0.010 0.000 0.304 248 I C -0.840 175.271 176.117 -0.010 0.000 1.009 248 I CA -0.718 60.575 61.300 -0.011 0.000 1.114 248 I CB 2.114 40.101 38.000 -0.022 0.000 1.293 248 I HN 0.539 nan 8.210 nan 0.000 0.449 249 K N 3.983 124.371 120.400 -0.021 0.000 2.501 249 K HA 0.470 4.796 4.320 0.010 0.000 0.252 249 K C -1.528 175.038 176.600 -0.057 0.000 0.934 249 K CA -0.815 55.456 56.287 -0.026 0.000 0.797 249 K CB 2.500 34.993 32.500 -0.011 0.000 1.270 249 K HN 0.710 nan 8.250 nan 0.000 0.431 250 L N 5.433 126.602 121.223 -0.091 0.000 2.456 250 L HA 0.275 4.621 4.340 0.010 0.000 0.272 250 L C -2.075 174.741 176.870 -0.091 0.000 1.189 250 L CA -0.556 54.195 54.840 -0.148 0.000 0.846 250 L CB 0.233 42.143 42.059 -0.248 0.000 1.111 250 L HN 0.575 nan 8.230 nan 0.000 0.475 251 P HA 0.169 nan 4.420 nan 0.000 0.276 251 P C -1.082 176.188 177.300 -0.049 0.000 1.252 251 P CA -0.598 62.471 63.100 -0.051 0.000 0.802 251 P CB 0.525 32.203 31.700 -0.037 0.000 1.035 252 E N 0.841 121.017 120.200 -0.040 0.000 2.398 252 E HA 0.177 4.533 4.350 0.010 0.000 0.263 252 E C -1.860 174.719 176.600 -0.035 0.000 1.046 252 E CA -1.246 55.132 56.400 -0.037 0.000 0.908 252 E CB -0.859 28.819 29.700 -0.037 0.000 0.963 252 E HN 0.349 nan 8.360 nan 0.000 0.431 253 P HA -0.044 nan 4.420 nan 0.000 0.266 253 P C -0.194 177.092 177.300 -0.023 0.000 1.195 253 P CA 0.197 63.276 63.100 -0.034 0.000 0.768 253 P CB 0.492 32.167 31.700 -0.042 0.000 0.838 254 S N 2.020 117.711 115.700 -0.015 0.000 2.549 254 S HA 0.308 4.784 4.470 0.010 0.000 0.286 254 S C 0.024 174.616 174.600 -0.013 0.000 1.314 254 S CA 0.213 58.406 58.200 -0.011 0.000 1.062 254 S CB -0.470 62.729 63.200 -0.002 0.000 0.865 254 S HN 0.480 nan 8.310 nan 0.000 0.498 255 S N 4.161 119.852 115.700 -0.016 0.000 2.543 255 S HA 0.434 4.910 4.470 0.010 0.000 0.271 255 S C -0.284 174.308 174.600 -0.014 0.000 1.148 255 S CA -1.034 57.157 58.200 -0.016 0.000 0.914 255 S CB 0.607 63.792 63.200 -0.025 0.000 1.096 255 S HN 0.864 nan 8.310 nan 0.000 0.471 256 I N 2.817 123.386 120.570 -0.002 0.000 2.993 256 I HA 0.471 4.647 4.170 0.010 0.000 0.286 256 I C 0.372 176.490 176.117 0.002 0.000 1.215 256 I CA -0.293 61.013 61.300 0.009 0.000 1.393 256 I CB 0.556 38.567 38.000 0.019 0.000 1.371 256 I HN 0.633 nan 8.210 nan 0.000 0.602 257 S N 5.744 121.461 115.700 0.028 0.000 2.651 257 S HA 0.760 5.236 4.470 0.010 0.000 0.291 257 S C -0.662 174.005 174.600 0.112 0.000 1.141 257 S CA -0.890 57.326 58.200 0.026 0.000 1.027 257 S CB 1.979 65.212 63.200 0.054 0.000 1.043 257 S HN 0.751 nan 8.310 nan 0.000 0.530 258 L N 1.114 122.419 121.223 0.135 0.000 2.410 258 L HA 0.595 4.941 4.340 0.010 0.000 0.270 258 L C -0.914 176.112 176.870 0.260 0.000 0.983 258 L CA -0.527 54.405 54.840 0.152 0.000 0.822 258 L CB 1.913 44.019 42.059 0.078 0.000 1.285 258 L HN 0.827 nan 8.230 nan 0.000 0.409 259 R N 4.638 125.251 120.500 0.190 0.000 2.265 259 R HA 0.659 5.005 4.340 0.010 0.000 0.328 259 R C -1.044 175.299 176.300 0.071 0.000 0.969 259 R CA -0.695 55.485 56.100 0.133 0.000 0.832 259 R CB 1.388 31.689 30.300 0.002 0.000 1.139 259 R HN 0.567 nan 8.270 nan 0.000 0.457 260 K N 1.873 122.314 120.400 0.068 0.000 2.569 260 K HA 0.052 4.378 4.320 0.010 0.000 0.259 260 K C -1.112 175.510 176.600 0.037 0.000 0.932 260 K CA -0.550 55.762 56.287 0.042 0.000 0.833 260 K CB 1.365 33.889 32.500 0.040 0.000 1.340 260 K HN 0.615 nan 8.250 nan 0.000 0.429 261 E N 1.860 122.075 120.200 0.024 0.000 2.183 261 E HA -0.276 4.080 4.350 0.010 0.000 0.196 261 E C 0.427 177.041 176.600 0.024 0.000 1.364 261 E CA 0.973 57.385 56.400 0.020 0.000 0.700 261 E CB -1.510 28.202 29.700 0.019 0.000 1.106 261 E HN 1.049 nan 8.360 nan 0.000 0.347 262 G N 0.074 108.888 108.800 0.023 0.000 2.155 262 G HA2 -0.361 3.605 3.960 0.010 0.000 0.257 262 G HA3 -0.361 3.605 3.960 0.010 0.000 0.257 262 G C -0.010 174.916 174.900 0.043 0.000 0.983 262 G CA 0.623 45.739 45.100 0.025 0.000 0.676 262 G HN 0.243 nan 8.290 nan 0.000 0.528 263 R N -0.860 119.677 120.500 0.061 0.000 2.686 263 R HA 0.629 4.975 4.340 0.010 0.000 0.283 263 R C -1.425 174.980 176.300 0.176 0.000 0.978 263 R CA -1.175 54.981 56.100 0.092 0.000 0.897 263 R CB 1.464 31.800 30.300 0.060 0.000 1.192 263 R HN 0.197 nan 8.270 nan 0.000 0.457 264 F N 2.355 122.301 119.950 -0.007 0.000 2.388 264 F HA 0.496 5.027 4.527 0.006 0.000 0.358 264 F C -0.457 175.338 175.800 -0.008 0.000 1.122 264 F CA -0.982 57.014 58.000 -0.006 0.000 1.056 264 F CB 0.957 39.953 39.000 -0.007 0.000 1.155 264 F HN 0.595 nan 8.300 nan 0.000 0.461 265 S N 3.159 118.793 115.700 -0.110 0.000 2.607 265 S HA 0.882 5.358 4.470 0.010 0.000 0.273 265 S C -0.757 173.723 174.600 -0.200 0.000 1.148 265 S CA -0.513 57.578 58.200 -0.183 0.000 0.833 265 S CB 1.845 65.014 63.200 -0.052 0.000 1.130 265 S HN 0.763 nan 8.310 nan 0.000 0.470 266 T N -0.954 113.498 114.554 -0.170 0.000 2.916 266 T HA 0.638 4.994 4.350 0.010 0.000 0.292 266 T C -1.228 173.437 174.700 -0.058 0.000 1.064 266 T CA -0.827 61.207 62.100 -0.111 0.000 1.011 266 T CB 0.997 69.790 68.868 -0.125 0.000 1.152 266 T HN 0.539 nan 8.240 nan 0.000 0.510 267 D N 0.774 121.156 120.400 -0.031 0.000 2.399 267 D HA 0.357 5.002 4.640 0.010 0.000 0.241 267 D C -0.129 176.175 176.300 0.007 0.000 1.133 267 D CA 0.048 54.044 54.000 -0.007 0.000 0.890 267 D CB 0.637 41.436 40.800 -0.002 0.000 1.201 267 D HN 0.488 nan 8.370 nan 0.000 0.432 268 I N 2.038 122.631 120.570 0.037 0.000 2.404 268 I HA 0.180 4.356 4.170 0.010 0.000 0.293 268 I C 0.344 176.503 176.117 0.070 0.000 0.992 268 I CA -0.870 60.474 61.300 0.073 0.000 1.149 268 I CB 1.298 39.392 38.000 0.157 0.000 1.315 268 I HN 0.055 nan 8.210 nan 0.000 0.446 269 L N 6.024 127.286 121.223 0.065 0.000 2.506 269 L HA 0.030 4.376 4.340 0.010 0.000 0.281 269 L C 1.130 178.049 176.870 0.082 0.000 1.228 269 L CA 0.139 55.015 54.840 0.060 0.000 0.850 269 L CB 0.346 42.444 42.059 0.066 0.000 1.110 269 L HN 0.680 nan 8.230 nan 0.000 0.496 270 M N 0.200 119.828 119.600 0.046 0.000 2.514 270 M HA 0.133 4.619 4.480 0.010 0.000 0.258 270 M C 0.065 176.384 176.300 0.032 0.000 1.159 270 M CA 0.415 55.740 55.300 0.042 0.000 1.116 270 M CB -0.572 32.037 32.600 0.014 0.000 1.333 270 M HN 0.486 nan 8.290 nan 0.000 0.487 271 D N 0.935 121.317 120.400 -0.030 0.000 2.414 271 D HA 0.101 4.747 4.640 0.010 0.000 0.232 271 D C 1.168 177.306 176.300 -0.270 0.000 1.070 271 D CA -0.455 53.452 54.000 -0.154 0.000 0.839 271 D CB 0.796 41.475 40.800 -0.202 0.000 1.079 271 D HN 0.283 nan 8.370 nan 0.000 0.521 272 W N 3.703 124.736 121.300 -0.445 0.000 2.364 272 W HA -0.179 4.486 4.660 0.009 0.000 0.281 272 W C 0.483 176.777 176.519 -0.376 0.000 1.219 272 W CA 0.419 57.212 57.345 -0.920 0.000 1.220 272 W CB -0.634 28.097 29.460 -1.215 0.000 1.127 272 W HN 0.452 nan 8.180 nan 0.000 0.556 273 Q N 0.753 119.904 119.800 -1.082 0.000 2.500 273 Q HA -0.029 4.317 4.340 0.010 0.000 0.213 273 Q C 1.877 177.679 176.000 -0.330 0.000 0.974 273 Q CA 0.857 56.132 55.803 -0.880 0.000 0.918 273 Q CB -0.182 27.923 28.738 -1.056 0.000 0.980 273 Q HN 0.458 nan 8.270 nan 0.000 0.505 274 R N -0.362 119.992 120.500 -0.243 0.000 2.362 274 R HA 0.089 4.435 4.340 0.010 0.000 0.227 274 R C 1.770 178.024 176.300 -0.078 0.000 0.905 274 R CA -0.009 56.018 56.100 -0.122 0.000 1.067 274 R CB 0.322 30.556 30.300 -0.108 0.000 1.078 274 R HN -0.038 nan 8.270 nan 0.000 0.516 275 R N 0.112 120.555 120.500 -0.094 0.000 2.080 275 R HA 0.042 4.388 4.340 0.010 0.000 0.222 275 R C 0.348 176.417 176.300 -0.384 0.000 1.107 275 R CA 1.445 57.390 56.100 -0.258 0.000 0.980 275 R CB 0.148 30.264 30.300 -0.308 0.000 0.879 275 R HN 0.022 nan 8.270 nan 0.000 0.439 276 F N -0.353 119.682 119.950 0.141 0.000 2.764 276 F HA 0.272 4.807 4.527 0.012 0.000 0.310 276 F C 1.233 177.091 175.800 0.098 0.000 1.124 276 F CA -0.519 57.516 58.000 0.058 0.000 1.252 276 F CB 0.377 39.323 39.000 -0.091 0.000 1.010 276 F HN -0.150 nan 8.300 nan 0.000 0.518 277 V N 1.094 121.178 119.914 0.283 0.000 2.278 277 V HA -0.344 3.782 4.120 0.010 0.000 0.251 277 V C 2.311 178.552 176.094 0.245 0.000 1.062 277 V CA 2.645 65.121 62.300 0.292 0.000 1.038 277 V CB -0.395 31.506 31.823 0.130 0.000 0.646 277 V HN 0.336 nan 8.190 nan 0.000 0.447 278 A N -0.336 122.586 122.820 0.170 0.000 1.933 278 A HA 0.025 4.351 4.320 0.010 0.000 0.218 278 A C 2.449 180.116 177.584 0.138 0.000 1.175 278 A CA 2.168 54.287 52.037 0.136 0.000 0.628 278 A CB -1.022 18.048 19.000 0.116 0.000 0.814 278 A HN 0.980 nan 8.150 nan 0.000 0.444 279 A N -1.259 121.648 122.820 0.146 0.000 1.930 279 A HA -0.038 4.288 4.320 0.010 0.000 0.217 279 A C 2.037 179.622 177.584 0.001 0.000 1.175 279 A CA 1.476 53.565 52.037 0.086 0.000 0.627 279 A CB -0.786 18.250 19.000 0.061 0.000 0.815 279 A HN 0.557 nan 8.150 nan 0.000 0.443 280 Y N 0.799 121.170 120.300 0.119 0.000 2.181 280 Y HA -0.208 4.348 4.550 0.009 0.000 0.288 280 Y C 2.265 178.159 175.900 -0.009 0.000 1.146 280 Y CA 1.483 59.631 58.100 0.081 0.000 1.164 280 Y CB -0.493 38.037 38.460 0.116 0.000 0.982 280 Y HN 0.308 nan 8.280 nan 0.000 0.515 281 D N -0.569 119.925 120.400 0.157 0.000 2.097 281 D HA -0.152 4.494 4.640 0.010 0.000 0.195 281 D C 2.380 178.659 176.300 -0.036 0.000 0.989 281 D CA 1.440 55.471 54.000 0.051 0.000 0.827 281 D CB -0.535 40.300 40.800 0.058 0.000 0.966 281 D HN 0.152 nan 8.370 nan 0.000 0.456 282 V N 1.571 121.459 119.914 -0.043 0.000 2.427 282 V HA -0.208 3.918 4.120 0.010 0.000 0.248 282 V C 2.469 178.336 176.094 -0.378 0.000 1.051 282 V CA 1.931 64.170 62.300 -0.102 0.000 1.048 282 V CB -0.618 31.220 31.823 0.024 0.000 0.666 282 V HN 0.357 nan 8.190 nan 0.000 0.456 283 E N 0.348 120.195 120.200 -0.589 0.000 2.072 283 E HA -0.208 4.148 4.350 0.010 0.000 0.191 283 E C 2.152 178.449 176.600 -0.504 0.000 0.985 283 E CA 1.548 57.331 56.400 -1.029 0.000 0.801 283 E CB -0.232 29.074 29.700 -0.656 0.000 0.750 283 E HN 0.429 nan 8.360 nan 0.000 0.452 284 I N 1.259 121.597 120.570 -0.387 0.000 2.353 284 I HA -0.172 4.004 4.170 0.010 0.000 0.248 284 I C 2.561 178.589 176.117 -0.149 0.000 1.119 284 I CA 1.155 62.231 61.300 -0.373 0.000 1.417 284 I CB -1.191 36.559 38.000 -0.417 0.000 1.078 284 I HN 0.254 nan 8.210 nan 0.000 0.421 285 Q N 1.125 120.845 119.800 -0.132 0.000 2.170 285 Q HA -0.239 4.107 4.340 0.010 0.000 0.203 285 Q C 1.761 177.731 176.000 -0.049 0.000 0.976 285 Q CA 1.864 57.626 55.803 -0.069 0.000 0.858 285 Q CB -0.226 28.482 28.738 -0.050 0.000 0.907 285 Q HN 0.455 nan 8.270 nan 0.000 0.433 286 D N -1.248 119.106 120.400 -0.077 0.000 2.149 286 D HA -0.152 4.494 4.640 0.010 0.000 0.201 286 D C 1.435 177.761 176.300 0.044 0.000 0.972 286 D CA 0.821 54.820 54.000 -0.002 0.000 0.835 286 D CB -0.261 40.556 40.800 0.028 0.000 0.966 286 D HN 0.326 nan 8.370 nan 0.000 0.476 287 F N 0.833 120.716 119.950 -0.112 0.000 2.095 287 F HA -0.124 4.409 4.527 0.010 0.000 0.298 287 F C 1.988 177.718 175.800 -0.117 0.000 1.104 287 F CA 1.456 59.407 58.000 -0.081 0.000 1.232 287 F CB -0.354 38.575 39.000 -0.118 0.000 0.987 287 F HN -0.008 nan 8.300 nan 0.000 0.475 288 I N 0.186 120.715 120.570 -0.068 0.000 2.142 288 I HA -0.301 3.875 4.170 0.010 0.000 0.240 288 I C 2.072 178.077 176.117 -0.186 0.000 1.078 288 I CA 1.670 62.870 61.300 -0.166 0.000 1.343 288 I CB -0.609 37.356 38.000 -0.057 0.000 1.046 288 I HN 0.072 nan 8.210 nan 0.000 0.405 289 D N 0.393 120.727 120.400 -0.110 0.000 2.144 289 D HA -0.122 4.524 4.640 0.010 0.000 0.199 289 D C 2.406 178.640 176.300 -0.110 0.000 0.984 289 D CA 1.258 55.205 54.000 -0.087 0.000 0.834 289 D CB -0.185 40.592 40.800 -0.039 0.000 0.955 289 D HN 0.184 nan 8.370 nan 0.000 0.465 290 S N 0.311 115.938 115.700 -0.122 0.000 2.368 290 S HA -0.051 4.425 4.470 0.010 0.000 0.224 290 S C 2.205 176.672 174.600 -0.221 0.000 1.029 290 S CA 0.396 58.522 58.200 -0.123 0.000 0.988 290 S CB -0.088 63.067 63.200 -0.075 0.000 0.838 290 S HN 0.257 nan 8.310 nan 0.000 0.462 291 I N 1.696 122.030 120.570 -0.393 0.000 2.163 291 I HA -0.269 3.907 4.170 0.010 0.000 0.243 291 I C 2.705 178.619 176.117 -0.340 0.000 1.085 291 I CA 1.329 62.281 61.300 -0.579 0.000 1.347 291 I CB -0.408 37.038 38.000 -0.923 0.000 1.044 291 I HN 0.347 nan 8.210 nan 0.000 0.408 292 Q N 0.388 120.042 119.800 -0.243 0.000 2.079 292 Q HA -0.252 4.094 4.340 0.010 0.000 0.200 292 Q C 2.231 178.173 176.000 -0.096 0.000 0.974 292 Q CA 1.569 57.286 55.803 -0.142 0.000 0.840 292 Q CB -0.100 28.573 28.738 -0.109 0.000 0.898 292 Q HN 0.406 nan 8.270 nan 0.000 0.430 293 K N 0.460 120.806 120.400 -0.091 0.000 2.211 293 K HA -0.026 4.300 4.320 0.010 0.000 0.201 293 K C 1.459 178.030 176.600 -0.049 0.000 1.052 293 K CA 0.845 57.099 56.287 -0.056 0.000 0.973 293 K CB 0.393 32.868 32.500 -0.041 0.000 0.766 293 K HN -0.085 nan 8.250 nan 0.000 0.466 294 K N -1.412 118.949 120.400 -0.066 0.000 2.425 294 K HA 0.150 4.476 4.320 0.010 0.000 0.201 294 K C 0.431 177.011 176.600 -0.033 0.000 1.128 294 K CA 0.566 56.827 56.287 -0.043 0.000 1.000 294 K CB 1.331 33.807 32.500 -0.039 0.000 0.961 294 K HN 0.322 nan 8.250 nan 0.000 0.555 295 G N 3.142 111.903 108.800 -0.066 0.000 2.168 295 G HA2 -0.304 3.662 3.960 0.010 0.000 0.257 295 G HA3 -0.304 3.662 3.960 0.010 0.000 0.257 295 G C -0.280 174.671 174.900 0.084 0.000 0.997 295 G CA 1.181 46.282 45.100 0.001 0.000 0.708 295 G HN 0.505 nan 8.290 nan 0.000 0.520 296 E N -1.907 118.277 120.200 -0.028 0.000 2.390 296 E HA 0.599 4.955 4.350 0.010 0.000 0.280 296 E C -0.010 176.563 176.600 -0.045 0.000 0.992 296 E CA -0.784 55.656 56.400 0.067 0.000 0.790 296 E CB 1.629 31.386 29.700 0.095 0.000 1.248 296 E HN 0.981 nan 8.360 nan 0.000 0.447 297 V N -0.145 119.793 119.914 0.039 0.000 3.083 297 V HA 0.505 4.631 4.120 0.010 0.000 0.306 297 V C 0.204 176.360 176.094 0.104 0.000 1.077 297 V CA -0.073 62.256 62.300 0.049 0.000 1.073 297 V CB 1.329 33.273 31.823 0.203 0.000 1.081 297 V HN 0.766 nan 8.190 nan 0.000 0.474 298 S N 0.904 116.688 115.700 0.139 0.000 2.900 298 S HA 0.465 4.941 4.470 0.010 0.000 0.253 298 S C 0.628 175.338 174.600 0.184 0.000 1.029 298 S CA 0.177 58.459 58.200 0.138 0.000 1.096 298 S CB 0.463 63.727 63.200 0.106 0.000 1.067 298 S HN 1.298 nan 8.310 nan 0.000 0.610 299 G N 2.300 111.248 108.800 0.247 0.000 2.695 299 G HA2 0.520 4.486 3.960 0.010 0.000 0.213 299 G HA3 0.520 4.486 3.960 0.010 0.000 0.213 299 G C -2.955 172.031 174.900 0.144 0.000 1.406 299 G CA -1.592 43.663 45.100 0.258 0.000 1.049 299 G HN 0.087 nan 8.290 nan 0.000 0.573 300 P HA 0.164 nan 4.420 nan 0.000 0.265 300 P C 0.273 177.667 177.300 0.157 0.000 1.187 300 P CA 0.194 63.350 63.100 0.094 0.000 0.766 300 P CB 0.694 32.496 31.700 0.171 0.000 0.820 301 T N -1.136 113.523 114.554 0.176 0.000 2.936 301 T HA 0.570 4.926 4.350 0.010 0.000 0.282 301 T C 1.354 176.130 174.700 0.127 0.000 1.003 301 T CA -0.225 61.996 62.100 0.201 0.000 1.005 301 T CB 1.111 70.135 68.868 0.259 0.000 1.097 301 T HN 0.233 nan 8.240 nan 0.000 0.532 302 A N 0.208 123.109 122.820 0.134 0.000 1.948 302 A HA -0.083 4.243 4.320 0.010 0.000 0.220 302 A C 2.037 179.599 177.584 -0.037 0.000 1.177 302 A CA 1.516 53.594 52.037 0.069 0.000 0.636 302 A CB -1.443 17.664 19.000 0.177 0.000 0.815 302 A HN 0.943 nan 8.150 nan 0.000 0.449 303 W N 0.954 121.945 121.300 -0.516 0.000 2.363 303 W HA -0.157 4.509 4.660 0.010 0.000 0.296 303 W C 1.086 177.569 176.519 -0.060 0.000 1.212 303 W CA 1.779 58.874 57.345 -0.417 0.000 1.260 303 W CB -0.169 28.851 29.460 -0.732 0.000 1.131 303 W HN 0.433 nan 8.180 nan 0.000 0.530 304 D N -0.229 120.217 120.400 0.076 0.000 2.144 304 D HA -0.135 4.511 4.640 0.010 0.000 0.199 304 D C 2.279 178.628 176.300 0.083 0.000 0.984 304 D CA 1.814 55.875 54.000 0.101 0.000 0.834 304 D CB -0.937 39.976 40.800 0.188 0.000 0.955 304 D HN 0.268 nan 8.370 nan 0.000 0.465 305 G N -0.030 108.842 108.800 0.120 0.000 2.422 305 G HA2 -0.308 3.658 3.960 0.010 0.000 0.218 305 G HA3 -0.308 3.658 3.960 0.010 0.000 0.218 305 G C 1.574 176.461 174.900 -0.022 0.000 1.146 305 G CA 0.656 45.825 45.100 0.115 0.000 0.769 305 G HN 0.305 nan 8.290 nan 0.000 0.547 306 Y N 1.287 121.421 120.300 -0.277 0.000 2.145 306 Y HA -0.068 4.489 4.550 0.010 0.000 0.286 306 Y C 2.545 178.181 175.900 -0.440 0.000 1.145 306 Y CA 1.368 59.212 58.100 -0.427 0.000 1.148 306 Y CB -0.285 37.722 38.460 -0.755 0.000 0.981 306 Y HN 0.178 nan 8.280 nan 0.000 0.507 307 I N 0.449 120.642 120.570 -0.628 0.000 2.163 307 I HA -0.380 3.796 4.170 0.010 0.000 0.243 307 I C 2.710 178.614 176.117 -0.356 0.000 1.085 307 I CA 1.464 62.411 61.300 -0.588 0.000 1.347 307 I CB -0.801 36.888 38.000 -0.518 0.000 1.044 307 I HN 0.386 nan 8.210 nan 0.000 0.408 308 A N 0.564 123.262 122.820 -0.204 0.000 1.902 308 A HA -0.169 4.157 4.320 0.010 0.000 0.217 308 A C 2.534 180.035 177.584 -0.137 0.000 1.181 308 A CA 1.907 53.882 52.037 -0.103 0.000 0.623 308 A CB -0.887 18.145 19.000 0.053 0.000 0.818 308 A HN 0.442 nan 8.150 nan 0.000 0.443 309 A N -0.623 122.091 122.820 -0.177 0.000 1.902 309 A HA 0.011 4.337 4.320 0.010 0.000 0.217 309 A C 2.237 179.681 177.584 -0.232 0.000 1.181 309 A CA 1.781 53.711 52.037 -0.178 0.000 0.623 309 A CB -0.935 17.971 19.000 -0.156 0.000 0.818 309 A HN 0.387 nan 8.150 nan 0.000 0.443 310 V N -0.221 119.466 119.914 -0.379 0.000 2.343 310 V HA -0.220 3.906 4.120 0.010 0.000 0.247 310 V C 2.747 178.704 176.094 -0.229 0.000 1.051 310 V CA 2.488 64.572 62.300 -0.360 0.000 1.036 310 V CB -1.216 30.256 31.823 -0.584 0.000 0.654 310 V HN 0.615 nan 8.190 nan 0.000 0.451 311 T N 0.131 114.559 114.554 -0.210 0.000 2.777 311 T HA -0.169 4.187 4.350 0.010 0.000 0.266 311 T C 2.048 176.661 174.700 -0.145 0.000 1.040 311 T CA 2.003 64.011 62.100 -0.153 0.000 1.141 311 T CB -0.493 68.302 68.868 -0.120 0.000 0.868 311 T HN 0.780 nan 8.240 nan 0.000 0.444 312 T N 1.033 115.508 114.554 -0.133 0.000 2.684 312 T HA -0.180 4.176 4.350 0.010 0.000 0.267 312 T C 1.595 176.235 174.700 -0.100 0.000 1.036 312 T CA 1.556 63.591 62.100 -0.108 0.000 1.148 312 T CB -0.672 68.139 68.868 -0.094 0.000 0.863 312 T HN 0.161 nan 8.240 nan 0.000 0.436 313 D N 2.008 122.343 120.400 -0.107 0.000 2.123 313 D HA 0.046 4.692 4.640 0.010 0.000 0.196 313 D C 2.431 178.683 176.300 -0.080 0.000 0.992 313 D CA 1.474 55.420 54.000 -0.090 0.000 0.833 313 D CB -0.667 40.077 40.800 -0.095 0.000 0.954 313 D HN 0.579 nan 8.370 nan 0.000 0.455 314 A N -0.225 122.540 122.820 -0.091 0.000 1.930 314 A HA -0.154 4.172 4.320 0.010 0.000 0.217 314 A C 2.458 179.996 177.584 -0.076 0.000 1.175 314 A CA 1.113 53.103 52.037 -0.079 0.000 0.627 314 A CB -0.827 18.122 19.000 -0.085 0.000 0.815 314 A HN 0.359 nan 8.150 nan 0.000 0.443 315 C N -1.285 117.962 119.300 -0.089 0.000 2.432 315 C HA -0.067 4.399 4.460 0.010 0.000 0.277 315 C C 2.720 177.678 174.990 -0.054 0.000 1.249 315 C CA 1.084 60.053 59.018 -0.083 0.000 1.725 315 C CB -1.200 26.484 27.740 -0.093 0.000 2.028 315 C HN 0.457 nan 8.230 nan 0.000 0.477 316 V N 1.147 121.033 119.914 -0.048 0.000 2.407 316 V HA -0.233 3.893 4.120 0.010 0.000 0.248 316 V C 2.528 178.612 176.094 -0.016 0.000 1.055 316 V CA 2.036 64.320 62.300 -0.027 0.000 1.049 316 V CB -0.688 31.112 31.823 -0.037 0.000 0.662 316 V HN 0.579 nan 8.190 nan 0.000 0.455 317 K N 0.349 120.732 120.400 -0.028 0.000 2.026 317 K HA -0.189 4.137 4.320 0.010 0.000 0.208 317 K C 2.167 178.759 176.600 -0.012 0.000 1.048 317 K CA 1.659 57.934 56.287 -0.020 0.000 0.929 317 K CB -0.304 32.178 32.500 -0.029 0.000 0.713 317 K HN 0.437 nan 8.250 nan 0.000 0.439 318 A N 0.920 123.725 122.820 -0.025 0.000 1.969 318 A HA -0.166 4.160 4.320 0.010 0.000 0.218 318 A C 1.954 179.532 177.584 -0.009 0.000 1.169 318 A CA 1.194 53.214 52.037 -0.029 0.000 0.635 318 A CB -0.396 18.570 19.000 -0.057 0.000 0.810 318 A HN 0.455 nan 8.150 nan 0.000 0.445 319 Q N -0.479 119.328 119.800 0.012 0.000 2.135 319 Q HA -0.230 4.116 4.340 0.010 0.000 0.204 319 Q C 1.884 177.978 176.000 0.158 0.000 0.981 319 Q CA 1.908 57.775 55.803 0.107 0.000 0.856 319 Q CB -0.147 28.672 28.738 0.135 0.000 0.902 319 Q HN 0.798 nan 8.270 nan 0.000 0.425 320 E N -0.279 119.968 120.200 0.079 0.000 2.122 320 E HA -0.092 4.264 4.350 0.010 0.000 0.190 320 E C 2.129 178.760 176.600 0.052 0.000 0.977 320 E CA 1.173 57.609 56.400 0.061 0.000 0.820 320 E CB 0.126 29.843 29.700 0.029 0.000 0.770 320 E HN 0.271 nan 8.360 nan 0.000 0.462 321 S N -0.609 115.112 115.700 0.035 0.000 2.425 321 S HA 0.094 4.570 4.470 0.010 0.000 0.225 321 S C 1.865 176.481 174.600 0.028 0.000 1.024 321 S CA 0.615 58.828 58.200 0.023 0.000 0.951 321 S CB 0.250 63.454 63.200 0.007 0.000 0.796 321 S HN 0.363 nan 8.310 nan 0.000 0.498 322 G N 0.615 109.435 108.800 0.032 0.000 2.184 322 G HA2 -0.218 3.748 3.960 0.010 0.000 0.264 322 G HA3 -0.218 3.748 3.960 0.010 0.000 0.264 322 G C -0.000 174.898 174.900 -0.003 0.000 0.975 322 G CA 0.510 45.624 45.100 0.023 0.000 0.642 322 G HN 0.584 nan 8.290 nan 0.000 0.536 323 Q N -0.277 119.519 119.800 -0.008 0.000 2.240 323 Q HA 0.451 4.797 4.340 0.010 0.000 0.260 323 Q C 0.228 176.214 176.000 -0.024 0.000 1.018 323 Q CA -0.798 54.997 55.803 -0.013 0.000 0.898 323 Q CB 1.159 29.892 28.738 -0.007 0.000 1.301 323 Q HN 0.396 nan 8.270 nan 0.000 0.469 324 K N 2.014 122.401 120.400 -0.022 0.000 2.383 324 K HA 0.060 4.386 4.320 0.010 0.000 0.286 324 K C -0.654 175.932 176.600 -0.024 0.000 1.051 324 K CA 0.137 56.408 56.287 -0.027 0.000 0.974 324 K CB 0.509 32.996 32.500 -0.021 0.000 0.968 324 K HN 0.328 nan 8.250 nan 0.000 0.475 325 E N 3.751 123.933 120.200 -0.031 0.000 2.191 325 E HA 0.213 4.569 4.350 0.010 0.000 0.274 325 E C -0.573 176.010 176.600 -0.028 0.000 0.948 325 E CA -0.869 55.514 56.400 -0.028 0.000 0.802 325 E CB 1.551 31.230 29.700 -0.035 0.000 1.137 325 E HN 0.412 nan 8.360 nan 0.000 0.397 326 K N 1.064 121.452 120.400 -0.019 0.000 2.326 326 K HA 0.224 4.550 4.320 0.010 0.000 0.275 326 K C -0.236 176.351 176.600 -0.022 0.000 1.018 326 K CA -0.410 55.870 56.287 -0.013 0.000 0.962 326 K CB 0.838 33.336 32.500 -0.005 0.000 0.953 326 K HN 0.220 nan 8.250 nan 0.000 0.475 327 V N 3.678 123.584 119.914 -0.014 0.000 2.304 327 V HA 0.111 4.237 4.120 0.010 0.000 0.269 327 V C 0.204 176.290 176.094 -0.014 0.000 1.036 327 V CA -0.498 61.787 62.300 -0.025 0.000 0.840 327 V CB 0.424 32.248 31.823 0.003 0.000 1.036 327 V HN 0.572 nan 8.190 nan 0.000 0.466 328 E N 5.809 125.993 120.200 -0.026 0.000 1.993 328 E HA 0.443 4.799 4.350 0.010 0.000 0.271 328 E C -0.931 175.678 176.600 0.016 0.000 1.008 328 E CA -0.235 56.168 56.400 0.005 0.000 0.814 328 E CB 1.183 30.890 29.700 0.011 0.000 1.098 328 E HN 0.560 nan 8.360 nan 0.000 0.407 329 L N 3.231 124.488 121.223 0.056 0.000 2.322 329 L HA 0.368 4.714 4.340 0.010 0.000 0.281 329 L C 0.434 177.464 176.870 0.267 0.000 1.014 329 L CA -0.829 54.093 54.840 0.138 0.000 0.815 329 L CB 1.423 43.536 42.059 0.091 0.000 1.247 329 L HN 0.248 nan 8.230 nan 0.000 0.421 330 K N 1.328 121.979 120.400 0.418 0.000 2.276 330 K HA 0.058 4.384 4.320 0.010 0.000 0.259 330 K C -0.126 176.736 176.600 0.436 0.000 1.001 330 K CA -0.394 56.108 56.287 0.359 0.000 0.927 330 K CB 0.563 33.256 32.500 0.322 0.000 0.969 330 K HN 0.388 nan 8.250 nan 0.000 0.490 331 E N 2.178 122.518 120.200 0.234 0.000 2.414 331 E HA -0.081 4.275 4.350 0.010 0.000 0.263 331 E C -0.643 175.943 176.600 -0.023 0.000 1.000 331 E CA 0.328 56.805 56.400 0.129 0.000 0.914 331 E CB 0.485 30.209 29.700 0.041 0.000 0.948 331 E HN 0.224 nan 8.360 nan 0.000 0.444 332 K N 5.728 126.052 120.400 -0.126 0.000 2.412 332 K HA 0.128 4.454 4.320 0.010 0.000 0.284 332 K C -2.189 174.092 176.600 -0.530 0.000 1.046 332 K CA -1.529 54.328 56.287 -0.717 0.000 0.999 332 K CB 0.291 32.532 32.500 -0.431 0.000 0.941 332 K HN 0.342 nan 8.250 nan 0.000 0.474 333 P HA -0.032 nan 4.420 nan 0.000 0.267 333 P C 0.107 177.324 177.300 -0.139 0.000 1.200 333 P CA -0.089 62.857 63.100 -0.256 0.000 0.772 333 P CB 0.650 32.258 31.700 -0.153 0.000 0.855 334 E N 1.232 121.382 120.200 -0.083 0.000 2.209 334 E HA -0.191 4.165 4.350 0.010 0.000 0.196 334 E C 1.504 178.070 176.600 -0.058 0.000 0.993 334 E CA 1.061 57.426 56.400 -0.058 0.000 0.819 334 E CB -0.584 29.091 29.700 -0.042 0.000 0.745 334 E HN 0.526 nan 8.360 nan 0.000 0.477 335 F N 0.348 120.151 119.950 -0.246 0.000 2.192 335 F HA -0.259 4.274 4.527 0.010 0.000 0.301 335 F C 1.339 176.868 175.800 -0.452 0.000 1.079 335 F CA 1.346 59.115 58.000 -0.384 0.000 1.303 335 F CB -0.049 38.615 39.000 -0.561 0.000 1.024 335 F HN -0.008 nan 8.300 nan 0.000 0.494 336 Y N -0.303 119.985 120.300 -0.021 0.000 2.485 336 Y HA 0.235 4.791 4.550 0.010 0.000 0.260 336 Y C 0.466 176.317 175.900 -0.083 0.000 1.173 336 Y CA -0.522 57.540 58.100 -0.063 0.000 1.252 336 Y CB -0.481 37.965 38.460 -0.022 0.000 1.123 336 Y HN -0.099 nan 8.280 nan 0.000 0.524 337 Q N 0.784 120.582 119.800 -0.004 0.000 2.288 337 Q HA 0.202 4.548 4.340 0.010 0.000 0.258 337 Q C 0.565 176.560 176.000 -0.010 0.000 0.957 337 Q CA -0.108 55.693 55.803 -0.004 0.000 0.919 337 Q CB 1.536 30.256 28.738 -0.030 0.000 1.185 337 Q HN 0.223 nan 8.270 nan 0.000 0.408 338 S N 0.000 115.714 115.700 0.023 0.000 2.498 338 S HA 0.000 4.476 4.470 0.010 0.000 0.327 338 S CA 0.000 58.212 58.200 0.019 0.000 1.107 338 S CB 0.000 63.223 63.200 0.038 0.000 0.593 338 S HN 0.000 nan 8.310 nan 0.000 0.517