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 1kwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE HHGATGHSYE KYNKWETIEA WTQQVATENP ALISRSVIGT TFEGRAIYLL DATA SEQUENCE KVGKAGQNKP AIFMDcGFHA REWISPAFcQ WFVREAVRTY GREIQVTELL DATA SEQUENCE NKLDFYVLPV LNIDGYIYTW TKSRFWRKTR STHTGSScIG TDPNRNFDAG DATA SEQUENCE WcEIGASRNP cDETYcGPAA ESEKETKALA DFIRNKSSIK AYLTIHSYSQ DATA SEQUENCE MMIYPYSYAY KLGENNAELN ALAKATVKEL ASLHGTKYTY GPGATTIYPA DATA SEQUENCE AGGSDDWAYD QGIRYSFTFE LRDTGRYGFL LPESQIRATC EETFLAIKYV DATA SEQUENCE ASYVLEHLY 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.416 175.328 0.147 0.000 0.993 1 H CA 0.000 56.088 56.048 0.067 0.000 1.023 1 H CB 0.000 29.822 29.762 0.101 0.000 1.292 2 H N 0.804 120.021 119.070 0.245 0.000 2.822 2 H HA -0.226 4.330 4.556 -0.001 0.000 0.295 2 H C 1.597 176.955 175.328 0.050 0.000 1.151 2 H CA 2.255 58.404 56.048 0.167 0.000 1.151 2 H CB -1.479 28.423 29.762 0.233 0.000 1.343 2 H HN 1.265 nan 8.280 nan 0.000 0.382 3 G N -0.908 107.946 108.800 0.090 0.000 2.302 3 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.263 3 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.263 3 G C 0.447 175.352 174.900 0.007 0.000 0.995 3 G CA 1.345 46.464 45.100 0.030 0.000 0.622 3 G HN 1.791 nan 8.290 nan 0.000 0.538 4 A N -3.124 119.741 122.820 0.075 0.000 2.498 4 A HA 0.614 4.933 4.320 -0.001 0.000 0.592 4 A C 0.095 177.670 177.584 -0.016 0.000 0.427 4 A CA 0.861 52.911 52.037 0.022 0.000 0.319 4 A CB -0.864 18.140 19.000 0.006 0.000 3.306 4 A HN 2.121 nan 8.150 nan 0.000 0.494 5 T N 0.673 115.211 114.554 -0.025 0.000 3.401 5 T HA 0.699 5.049 4.350 -0.001 0.000 0.341 5 T C 0.306 174.982 174.700 -0.040 0.000 1.674 5 T CA 1.278 63.358 62.100 -0.034 0.000 1.600 5 T CB -0.681 68.173 68.868 -0.025 0.000 0.974 5 T HN 2.805 nan 8.240 nan 0.000 0.672 6 G N 2.213 110.980 108.800 -0.054 0.000 2.375 6 G HA2 0.101 4.060 3.960 -0.001 0.000 0.663 6 G HA3 0.101 4.060 3.960 -0.001 0.000 0.663 6 G C -1.181 173.684 174.900 -0.059 0.000 1.391 6 G CA -1.061 44.014 45.100 -0.041 0.000 0.949 6 G HN 0.769 nan 8.290 nan 0.000 0.646 7 H N 0.253 119.240 119.070 -0.138 0.000 2.732 7 H HA 0.628 5.184 4.556 -0.001 0.000 0.351 7 H C -0.199 174.985 175.328 -0.240 0.000 1.090 7 H CA 1.203 57.121 56.048 -0.217 0.000 1.431 7 H CB 1.449 31.069 29.762 -0.237 0.000 1.447 7 H HN 0.799 nan 8.280 nan 0.000 0.582 8 S N 3.649 118.835 115.700 -0.857 0.000 2.540 8 S HA 0.195 4.665 4.470 -0.001 0.000 0.275 8 S C -0.250 173.926 174.600 -0.706 0.000 1.123 8 S CA -0.709 57.157 58.200 -0.556 0.000 0.907 8 S CB 0.687 63.741 63.200 -0.243 0.000 1.081 8 S HN 0.571 nan 8.310 nan 0.000 0.476 9 Y N 1.891 122.072 120.300 -0.199 0.000 2.616 9 Y HA 0.227 4.777 4.550 -0.001 0.000 0.296 9 Y C 1.679 177.626 175.900 0.079 0.000 1.154 9 Y CA 0.543 58.613 58.100 -0.049 0.000 1.325 9 Y CB 0.209 38.669 38.460 -0.001 0.000 1.007 9 Y HN 0.693 nan 8.280 nan 0.000 0.542 10 E N -0.223 120.034 120.200 0.095 0.000 2.651 10 E HA 0.165 4.514 4.350 -0.001 0.000 0.208 10 E C -0.148 176.381 176.600 -0.118 0.000 0.997 10 E CA 0.024 56.448 56.400 0.041 0.000 1.020 10 E CB 0.459 30.216 29.700 0.094 0.000 1.052 10 E HN 0.277 nan 8.360 nan 0.000 0.465 11 K N 0.110 120.397 120.400 -0.188 0.000 2.433 11 K HA 0.394 4.713 4.320 -0.001 0.000 0.252 11 K C -1.179 175.277 176.600 -0.240 0.000 1.015 11 K CA -0.947 55.209 56.287 -0.218 0.000 0.860 11 K CB 1.502 33.932 32.500 -0.118 0.000 1.359 11 K HN -0.107 nan 8.250 nan 0.000 0.452 12 Y N 1.167 121.550 120.300 0.138 0.000 2.365 12 Y HA 0.172 4.721 4.550 -0.001 0.000 0.340 12 Y C 0.343 176.332 175.900 0.149 0.000 1.016 12 Y CA -0.479 57.749 58.100 0.213 0.000 1.196 12 Y CB 0.432 39.110 38.460 0.362 0.000 1.167 12 Y HN 0.274 nan 8.280 nan 0.000 0.509 13 N N 3.921 122.708 118.700 0.145 0.000 2.430 13 N HA 0.221 4.961 4.740 -0.001 0.000 0.292 13 N C -0.418 174.927 175.510 -0.274 0.000 1.051 13 N CA -0.762 52.213 53.050 -0.125 0.000 0.917 13 N CB 1.489 39.866 38.487 -0.183 0.000 1.164 13 N HN 0.526 nan 8.380 nan 0.000 0.484 14 K N 0.542 120.507 120.400 -0.726 0.000 2.276 14 K HA -0.042 4.278 4.320 -0.001 0.000 0.259 14 K C 1.207 177.693 176.600 -0.190 0.000 1.001 14 K CA -0.358 55.376 56.287 -0.922 0.000 0.927 14 K CB 1.403 33.381 32.500 -0.869 0.000 0.969 14 K HN 0.642 nan 8.250 nan 0.000 0.490 15 W N 3.412 124.622 121.300 -0.150 0.000 2.358 15 W HA -0.221 4.438 4.660 -0.001 0.000 0.303 15 W C 1.555 178.083 176.519 0.015 0.000 1.208 15 W CA 1.794 59.181 57.345 0.070 0.000 1.274 15 W CB 0.193 29.763 29.460 0.184 0.000 1.138 15 W HN 0.770 nan 8.180 nan 0.000 0.515 16 E N -0.097 119.998 120.200 -0.176 0.000 2.160 16 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 16 E C 1.726 178.143 176.600 -0.305 0.000 0.991 16 E CA 2.027 58.267 56.400 -0.267 0.000 0.810 16 E CB -1.175 28.454 29.700 -0.118 0.000 0.742 16 E HN 0.151 nan 8.360 nan 0.000 0.466 17 T N 1.910 116.317 114.554 -0.246 0.000 2.812 17 T HA 0.053 4.403 4.350 -0.001 0.000 0.264 17 T C 2.186 176.806 174.700 -0.133 0.000 1.042 17 T CA 1.118 63.120 62.100 -0.162 0.000 1.140 17 T CB -0.183 68.598 68.868 -0.144 0.000 0.870 17 T HN 0.133 nan 8.240 nan 0.000 0.445 18 I N 1.198 121.645 120.570 -0.205 0.000 2.179 18 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 18 I C 2.769 178.675 176.117 -0.352 0.000 1.088 18 I CA 1.435 62.635 61.300 -0.165 0.000 1.357 18 I CB -0.425 37.513 38.000 -0.104 0.000 1.051 18 I HN 0.342 nan 8.210 nan 0.000 0.409 19 E N 1.540 121.195 120.200 -0.908 0.000 2.058 19 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 19 E C 2.285 178.596 176.600 -0.482 0.000 0.997 19 E CA 1.566 57.461 56.400 -0.842 0.000 0.801 19 E CB -0.062 29.088 29.700 -0.918 0.000 0.746 19 E HN 0.475 nan 8.360 nan 0.000 0.450 20 A N 0.582 123.199 122.820 -0.339 0.000 1.933 20 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 20 A C 1.887 179.347 177.584 -0.206 0.000 1.175 20 A CA 1.440 53.337 52.037 -0.234 0.000 0.628 20 A CB -1.220 17.683 19.000 -0.162 0.000 0.814 20 A HN 0.719 nan 8.150 nan 0.000 0.444 21 W N 1.858 122.939 121.300 -0.364 0.000 2.363 21 W HA -0.228 4.431 4.660 -0.001 0.000 0.296 21 W C 2.444 178.753 176.519 -0.349 0.000 1.212 21 W CA 2.946 60.040 57.345 -0.417 0.000 1.260 21 W CB -0.514 28.574 29.460 -0.619 0.000 1.131 21 W HN 0.412 nan 8.180 nan 0.000 0.530 22 T N -1.280 113.015 114.554 -0.432 0.000 2.788 22 T HA -0.327 4.022 4.350 -0.001 0.000 0.268 22 T C 1.761 176.100 174.700 -0.602 0.000 1.044 22 T CA 1.752 63.451 62.100 -0.668 0.000 1.139 22 T CB -0.750 67.865 68.868 -0.421 0.000 0.867 22 T HN 0.538 nan 8.240 nan 0.000 0.454 23 Q N 0.613 120.117 119.800 -0.493 0.000 2.049 23 Q HA -0.143 4.196 4.340 -0.001 0.000 0.198 23 Q C 2.646 178.438 176.000 -0.347 0.000 0.971 23 Q CA 1.271 56.851 55.803 -0.372 0.000 0.833 23 Q CB -0.249 28.311 28.738 -0.297 0.000 0.896 23 Q HN 0.727 nan 8.270 nan 0.000 0.434 24 Q N -0.212 119.370 119.800 -0.363 0.000 2.084 24 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 24 Q C 2.072 177.854 176.000 -0.364 0.000 0.978 24 Q CA 1.636 57.255 55.803 -0.307 0.000 0.844 24 Q CB -0.070 28.515 28.738 -0.255 0.000 0.898 24 Q HN 0.380 nan 8.270 nan 0.000 0.426 25 V N 0.457 120.014 119.914 -0.596 0.000 2.515 25 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 25 V C 2.059 177.923 176.094 -0.385 0.000 1.058 25 V CA 1.766 63.736 62.300 -0.551 0.000 1.064 25 V CB -0.394 30.867 31.823 -0.937 0.000 0.675 25 V HN 0.503 nan 8.190 nan 0.000 0.461 26 A N -1.083 121.511 122.820 -0.377 0.000 1.897 26 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 26 A C 2.315 179.790 177.584 -0.182 0.000 1.181 26 A CA 2.141 54.029 52.037 -0.247 0.000 0.620 26 A CB -0.907 17.962 19.000 -0.218 0.000 0.821 26 A HN 0.503 nan 8.150 nan 0.000 0.443 27 T N 0.076 114.519 114.554 -0.185 0.000 2.788 27 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 27 T C 1.663 176.292 174.700 -0.119 0.000 1.044 27 T CA 1.745 63.764 62.100 -0.136 0.000 1.139 27 T CB -0.194 68.594 68.868 -0.134 0.000 0.867 27 T HN 0.649 nan 8.240 nan 0.000 0.454 28 E N 0.813 120.930 120.200 -0.139 0.000 2.285 28 E HA 0.051 4.401 4.350 -0.001 0.000 0.194 28 E C 0.457 176.996 176.600 -0.102 0.000 0.997 28 E CA 0.418 56.751 56.400 -0.111 0.000 0.845 28 E CB 0.240 29.871 29.700 -0.114 0.000 0.782 28 E HN 0.344 nan 8.360 nan 0.000 0.491 29 N N 0.586 119.213 118.700 -0.122 0.000 2.642 29 N HA 0.084 4.824 4.740 -0.001 0.000 0.308 29 N C -2.255 173.188 175.510 -0.112 0.000 1.914 29 N CA -0.663 52.319 53.050 -0.113 0.000 0.893 29 N CB 1.234 39.642 38.487 -0.132 0.000 1.322 29 N HN 0.096 nan 8.380 nan 0.000 0.490 30 P HA -0.037 nan 4.420 nan 0.000 0.223 30 P C 1.098 178.354 177.300 -0.075 0.000 1.151 30 P CA 0.723 63.775 63.100 -0.080 0.000 0.787 30 P CB 0.451 32.114 31.700 -0.062 0.000 0.788 31 A N -1.126 121.647 122.820 -0.080 0.000 2.167 31 A HA 0.039 4.358 4.320 -0.001 0.000 0.214 31 A C 1.936 179.435 177.584 -0.141 0.000 1.151 31 A CA 0.727 52.713 52.037 -0.085 0.000 0.735 31 A CB -0.863 18.099 19.000 -0.063 0.000 0.802 31 A HN 0.185 nan 8.150 nan 0.000 0.467 32 L N -1.367 119.753 121.223 -0.171 0.000 2.749 32 L HA 0.520 4.860 4.340 -0.001 0.000 0.242 32 L C -0.190 176.589 176.870 -0.152 0.000 1.103 32 L CA 0.700 55.398 54.840 -0.236 0.000 0.906 32 L CB 0.496 42.363 42.059 -0.321 0.000 1.228 32 L HN 0.232 nan 8.230 nan 0.000 0.517 33 I N -0.181 120.316 120.570 -0.122 0.000 2.534 33 I HA 0.358 4.528 4.170 -0.001 0.000 0.288 33 I C -0.791 175.280 176.117 -0.077 0.000 1.077 33 I CA -0.486 60.754 61.300 -0.100 0.000 1.051 33 I CB 2.072 39.986 38.000 -0.145 0.000 1.234 33 I HN 0.016 nan 8.210 nan 0.000 0.425 34 S N 5.774 121.454 115.700 -0.034 0.000 2.526 34 S HA 0.699 5.168 4.470 -0.001 0.000 0.293 34 S C -0.799 173.812 174.600 0.019 0.000 1.092 34 S CA -0.934 57.261 58.200 -0.008 0.000 0.980 34 S CB 2.723 65.940 63.200 0.029 0.000 1.048 34 S HN 0.715 nan 8.310 nan 0.000 0.483 35 R N 0.993 121.500 120.500 0.012 0.000 2.532 35 R HA 0.700 5.040 4.340 -0.001 0.000 0.295 35 R C -0.567 175.805 176.300 0.119 0.000 0.968 35 R CA -0.224 55.903 56.100 0.046 0.000 0.916 35 R CB 1.415 31.697 30.300 -0.029 0.000 1.124 35 R HN 0.989 nan 8.270 nan 0.000 0.463 36 S N 1.397 117.200 115.700 0.170 0.000 2.627 36 S HA 0.533 5.003 4.470 -0.001 0.000 0.283 36 S C -1.087 173.622 174.600 0.182 0.000 1.127 36 S CA -0.849 57.453 58.200 0.171 0.000 0.863 36 S CB 2.004 65.305 63.200 0.167 0.000 1.121 36 S HN 0.262 nan 8.310 nan 0.000 0.479 37 V N 2.497 122.479 119.914 0.114 0.000 2.370 37 V HA 0.383 4.503 4.120 -0.001 0.000 0.283 37 V C 0.805 176.907 176.094 0.014 0.000 1.023 37 V CA -0.631 61.666 62.300 -0.005 0.000 0.857 37 V CB 0.799 32.588 31.823 -0.056 0.000 0.985 37 V HN 0.924 nan 8.190 nan 0.000 0.443 38 I N 1.593 122.157 120.570 -0.010 0.000 3.956 38 I HA 0.754 4.923 4.170 -0.001 0.000 0.333 38 I C 0.754 176.890 176.117 0.031 0.000 1.302 38 I CA 0.353 61.678 61.300 0.043 0.000 1.122 38 I CB 0.277 38.281 38.000 0.007 0.000 1.013 38 I HN 0.678 nan 8.210 nan 0.000 0.405 39 G N 0.955 109.743 108.800 -0.020 0.000 2.327 39 G HA2 0.382 4.341 3.960 -0.001 0.000 0.291 39 G HA3 0.382 4.341 3.960 -0.001 0.000 0.291 39 G C -1.011 173.853 174.900 -0.060 0.000 1.290 39 G CA -0.073 45.011 45.100 -0.026 0.000 0.857 39 G HN 0.298 nan 8.290 nan 0.000 0.520 40 T N -2.135 112.387 114.554 -0.054 0.000 2.906 40 T HA 0.768 5.117 4.350 -0.001 0.000 0.295 40 T C 0.616 175.286 174.700 -0.050 0.000 1.061 40 T CA 0.428 62.490 62.100 -0.063 0.000 1.000 40 T CB 1.427 70.260 68.868 -0.059 0.000 1.103 40 T HN 1.698 nan 8.240 nan 0.000 0.486 41 T N -0.025 114.503 114.554 -0.045 0.000 2.726 41 T HA 0.283 4.632 4.350 -0.001 0.000 0.294 41 T C 0.997 175.708 174.700 0.019 0.000 1.013 41 T CA -0.602 61.493 62.100 -0.008 0.000 0.996 41 T CB 0.065 68.928 68.868 -0.009 0.000 1.016 41 T HN 0.546 nan 8.240 nan 0.000 0.529 42 F N 1.114 121.026 119.950 -0.062 0.000 2.120 42 F HA -0.086 4.441 4.527 -0.001 0.000 0.300 42 F C 2.338 178.110 175.800 -0.047 0.000 1.095 42 F CA 1.900 59.865 58.000 -0.057 0.000 1.249 42 F CB -0.375 38.590 39.000 -0.059 0.000 0.995 42 F HN 0.747 nan 8.300 nan 0.000 0.480 43 E N -0.703 119.511 120.200 0.023 0.000 2.502 43 E HA 0.149 4.498 4.350 -0.001 0.000 0.194 43 E C 1.352 177.904 176.600 -0.080 0.000 1.062 43 E CA 0.477 56.847 56.400 -0.049 0.000 0.867 43 E CB -0.173 29.565 29.700 0.063 0.000 0.888 43 E HN 0.608 nan 8.360 nan 0.000 0.510 44 G N 1.854 110.604 108.800 -0.084 0.000 2.148 44 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.203 44 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.203 44 G C -0.027 174.860 174.900 -0.020 0.000 0.993 44 G CA -0.467 44.594 45.100 -0.064 0.000 0.661 44 G HN 0.118 nan 8.290 nan 0.000 0.518 45 R N 0.516 121.011 120.500 -0.009 0.000 2.357 45 R HA 0.658 4.998 4.340 -0.001 0.000 0.296 45 R C 0.749 177.037 176.300 -0.021 0.000 1.052 45 R CA 0.099 56.216 56.100 0.028 0.000 0.988 45 R CB 1.223 31.544 30.300 0.034 0.000 1.025 45 R HN 0.517 nan 8.270 nan 0.000 0.469 46 A N 4.348 127.152 122.820 -0.028 0.000 2.524 46 A HA 0.140 4.459 4.320 -0.001 0.000 0.250 46 A C 0.223 177.605 177.584 -0.335 0.000 1.078 46 A CA -0.114 51.784 52.037 -0.232 0.000 0.761 46 A CB -0.169 18.609 19.000 -0.370 0.000 1.012 46 A HN 0.698 nan 8.150 nan 0.000 0.500 47 I N 3.452 123.844 120.570 -0.295 0.000 2.301 47 I HA 0.216 4.386 4.170 -0.001 0.000 0.292 47 I C -0.777 175.217 176.117 -0.205 0.000 1.046 47 I CA -0.197 61.001 61.300 -0.170 0.000 1.282 47 I CB 0.245 38.200 38.000 -0.074 0.000 1.409 47 I HN 0.573 nan 8.210 nan 0.000 0.484 48 Y N 6.255 126.687 120.300 0.219 0.000 2.320 48 Y HA 0.554 5.104 4.550 -0.001 0.000 0.324 48 Y C -0.145 175.828 175.900 0.122 0.000 1.190 48 Y CA -0.722 57.478 58.100 0.167 0.000 1.215 48 Y CB 1.210 39.785 38.460 0.193 0.000 1.221 48 Y HN 0.395 nan 8.280 nan 0.000 0.486 49 L N 3.451 124.810 121.223 0.227 0.000 2.385 49 L HA 0.577 4.916 4.340 -0.001 0.000 0.273 49 L C -1.609 175.339 176.870 0.130 0.000 0.990 49 L CA -0.539 54.365 54.840 0.106 0.000 0.821 49 L CB 1.369 43.380 42.059 -0.081 0.000 1.279 49 L HN 0.544 nan 8.230 nan 0.000 0.412 50 L N 4.558 125.851 121.223 0.116 0.000 2.282 50 L HA 0.507 4.847 4.340 -0.001 0.000 0.288 50 L C -0.141 176.808 176.870 0.131 0.000 1.033 50 L CA -0.569 54.324 54.840 0.089 0.000 0.807 50 L CB 1.412 43.497 42.059 0.044 0.000 1.209 50 L HN 0.575 nan 8.230 nan 0.000 0.423 51 K N 3.364 123.838 120.400 0.123 0.000 2.264 51 K HA 0.482 4.801 4.320 -0.001 0.000 0.277 51 K C -1.297 175.313 176.600 0.017 0.000 1.067 51 K CA -0.482 55.843 56.287 0.064 0.000 0.900 51 K CB 1.135 33.701 32.500 0.111 0.000 1.124 51 K HN 0.365 nan 8.250 nan 0.000 0.469 52 V N 3.375 123.318 119.914 0.049 0.000 2.384 52 V HA 0.767 4.887 4.120 -0.001 0.000 0.287 52 V C 0.231 176.389 176.094 0.106 0.000 1.020 52 V CA -0.375 61.973 62.300 0.079 0.000 0.850 52 V CB 1.029 32.964 31.823 0.188 0.000 0.987 52 V HN 1.014 nan 8.190 nan 0.000 0.436 53 G N 3.672 112.469 108.800 -0.006 0.000 2.352 53 G HA2 0.361 4.321 3.960 -0.001 0.000 0.305 53 G HA3 0.361 4.321 3.960 -0.001 0.000 0.305 53 G C -1.638 173.202 174.900 -0.100 0.000 1.537 53 G CA -1.057 44.038 45.100 -0.008 0.000 0.959 53 G HN 0.693 nan 8.290 nan 0.000 0.668 54 K N 1.006 121.346 120.400 -0.100 0.000 2.258 54 K HA 0.727 5.046 4.320 -0.001 0.000 0.284 54 K C 0.800 177.388 176.600 -0.021 0.000 1.051 54 K CA 0.408 56.642 56.287 -0.089 0.000 0.923 54 K CB 0.939 33.419 32.500 -0.034 0.000 1.046 54 K HN 1.409 nan 8.250 nan 0.000 0.474 55 A N 3.135 125.944 122.820 -0.020 0.000 2.587 55 A HA 0.433 4.753 4.320 -0.001 0.000 0.233 55 A C 0.538 178.130 177.584 0.013 0.000 1.049 55 A CA 0.940 52.977 52.037 0.001 0.000 0.754 55 A CB -0.420 18.582 19.000 0.004 0.000 0.977 55 A HN 0.886 nan 8.150 nan 0.000 0.509 56 G N 0.488 109.298 108.800 0.016 0.000 2.600 56 G HA2 0.519 4.478 3.960 -0.001 0.000 0.293 56 G HA3 0.519 4.478 3.960 -0.001 0.000 0.293 56 G C -1.310 173.600 174.900 0.018 0.000 1.408 56 G CA -0.724 44.387 45.100 0.018 0.000 0.782 56 G HN 0.796 nan 8.290 nan 0.000 0.482 57 Q N 0.748 120.557 119.800 0.015 0.000 2.256 57 Q HA 0.328 4.668 4.340 -0.001 0.000 0.254 57 Q C -0.302 175.704 176.000 0.011 0.000 0.916 57 Q CA -0.600 55.212 55.803 0.014 0.000 0.932 57 Q CB 0.939 29.684 28.738 0.011 0.000 1.207 57 Q HN 0.528 nan 8.270 nan 0.000 0.426 58 N N 1.734 120.442 118.700 0.013 0.000 2.740 58 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 58 N C -1.295 174.217 175.510 0.002 0.000 1.062 58 N CA 0.972 54.026 53.050 0.008 0.000 0.704 58 N CB -0.865 37.623 38.487 0.001 0.000 0.968 58 N HN 0.539 nan 8.380 nan 0.000 0.547 59 K N 1.049 121.454 120.400 0.007 0.000 2.270 59 K HA 0.261 4.581 4.320 -0.001 0.000 0.276 59 K C -1.761 174.833 176.600 -0.010 0.000 1.023 59 K CA -1.054 55.231 56.287 -0.004 0.000 0.955 59 K CB 0.640 33.136 32.500 -0.005 0.000 0.975 59 K HN 0.055 nan 8.250 nan 0.000 0.471 60 P HA 0.111 nan 4.420 nan 0.000 0.274 60 P C -1.316 175.955 177.300 -0.049 0.000 1.237 60 P CA -0.400 62.674 63.100 -0.043 0.000 0.793 60 P CB 1.064 32.724 31.700 -0.066 0.000 0.977 61 A N 1.930 124.745 122.820 -0.008 0.000 2.454 61 A HA 0.759 5.079 4.320 -0.001 0.000 0.302 61 A C -0.699 176.901 177.584 0.026 0.000 1.079 61 A CA -0.862 51.171 52.037 -0.007 0.000 0.731 61 A CB 1.175 20.302 19.000 0.211 0.000 1.299 61 A HN 0.457 nan 8.150 nan 0.000 0.413 62 I N 1.019 121.537 120.570 -0.087 0.000 2.433 62 I HA 0.359 4.529 4.170 -0.001 0.000 0.292 62 I C -1.266 175.008 176.117 0.263 0.000 1.001 62 I CA -0.324 61.009 61.300 0.055 0.000 1.119 62 I CB 1.809 39.714 38.000 -0.158 0.000 1.289 62 I HN 0.687 nan 8.210 nan 0.000 0.438 63 F N 7.510 127.640 119.950 0.299 0.000 2.415 63 F HA 0.600 5.126 4.527 -0.001 0.000 0.348 63 F C -0.330 175.589 175.800 0.199 0.000 1.119 63 F CA -0.486 57.740 58.000 0.378 0.000 1.069 63 F CB 1.345 40.655 39.000 0.517 0.000 1.124 63 F HN 0.369 nan 8.300 nan 0.000 0.472 64 M N 6.658 126.123 119.600 -0.225 0.000 2.263 64 M HA 0.340 4.820 4.480 -0.001 0.000 0.295 64 M C -2.046 174.140 176.300 -0.190 0.000 1.028 64 M CA -0.504 54.714 55.300 -0.136 0.000 0.921 64 M CB 1.478 34.015 32.600 -0.105 0.000 1.601 64 M HN 0.713 nan 8.290 nan 0.000 0.440 65 D N 3.240 123.646 120.400 0.010 0.000 2.419 65 D HA 0.737 5.376 4.640 -0.001 0.000 0.234 65 D C -1.407 174.961 176.300 0.113 0.000 1.014 65 D CA -0.464 53.628 54.000 0.154 0.000 0.919 65 D CB 1.887 42.996 40.800 0.515 0.000 1.366 65 D HN 0.636 nan 8.370 nan 0.000 0.490 66 c N -0.679 118.032 118.600 0.185 0.000 3.080 66 c HA 0.890 5.460 4.570 -0.001 0.000 0.307 66 c C 0.878 175.111 174.090 0.237 0.000 1.311 66 c CA -0.012 56.413 56.329 0.160 0.000 1.533 66 c CB 0.978 43.604 42.510 0.193 0.000 1.970 66 c HN 1.171 nan 8.230 nan 0.000 0.467 67 G N 0.804 109.730 108.800 0.211 0.000 2.182 67 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.248 67 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.248 67 G C 0.182 175.316 174.900 0.391 0.000 1.042 67 G CA 0.274 45.529 45.100 0.259 0.000 0.775 67 G HN 0.584 nan 8.290 nan 0.000 0.501 68 F N 0.279 120.290 119.950 0.101 0.000 2.060 68 F HA 0.128 4.654 4.527 -0.001 0.000 0.295 68 F C 1.945 177.958 175.800 0.356 0.000 1.120 68 F CA 1.059 59.190 58.000 0.218 0.000 1.205 68 F CB -0.424 38.718 39.000 0.236 0.000 0.986 68 F HN 0.401 nan 8.300 nan 0.000 0.470 69 H N -0.774 118.543 119.070 0.412 0.000 2.604 69 H HA 0.361 4.917 4.556 -0.001 0.000 0.306 69 H C 1.038 176.538 175.328 0.285 0.000 1.075 69 H CA -0.171 56.055 56.048 0.296 0.000 1.357 69 H CB 1.564 31.482 29.762 0.259 0.000 1.426 69 H HN 0.167 nan 8.280 nan 0.000 0.470 70 A N 4.533 127.557 122.820 0.341 0.000 1.908 70 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 70 A C 2.150 180.003 177.584 0.449 0.000 1.181 70 A CA 1.559 53.863 52.037 0.445 0.000 0.627 70 A CB -0.285 19.002 19.000 0.477 0.000 0.818 70 A HN 0.842 nan 8.150 nan 0.000 0.445 71 R N 0.068 120.656 120.500 0.146 0.000 2.313 71 R HA 0.092 4.431 4.340 -0.001 0.000 0.199 71 R C -0.314 175.928 176.300 -0.098 0.000 0.958 71 R CA 0.651 56.663 56.100 -0.146 0.000 1.047 71 R CB -0.247 29.802 30.300 -0.419 0.000 0.955 71 R HN 0.481 nan 8.270 nan 0.000 0.481 72 E N 1.078 121.427 120.200 0.248 0.000 2.122 72 E HA 0.000 4.350 4.350 -0.001 0.000 0.288 72 E C -0.288 176.629 176.600 0.528 0.000 1.260 72 E CA -0.530 56.109 56.400 0.399 0.000 1.344 72 E CB 0.074 30.038 29.700 0.440 0.000 1.337 72 E HN 0.341 nan 8.360 nan 0.000 0.484 73 W N 0.570 121.969 121.300 0.165 0.000 2.392 73 W HA -0.136 4.523 4.660 -0.001 0.000 0.279 73 W C 1.761 178.441 176.519 0.268 0.000 1.225 73 W CA 0.058 57.487 57.345 0.142 0.000 1.233 73 W CB -0.411 28.817 29.460 -0.387 0.000 1.122 73 W HN 0.436 nan 8.180 nan 0.000 0.561 74 I N 0.189 121.066 120.570 0.513 0.000 2.567 74 I HA -0.231 3.938 4.170 -0.001 0.000 0.257 74 I C 2.596 178.997 176.117 0.473 0.000 1.184 74 I CA 1.700 63.345 61.300 0.574 0.000 1.451 74 I CB -0.859 37.411 38.000 0.450 0.000 1.089 74 I HN -0.113 nan 8.210 nan 0.000 0.441 75 S N 0.918 116.870 115.700 0.420 0.000 2.335 75 S HA 0.008 4.478 4.470 -0.001 0.000 0.217 75 S C -0.095 174.712 174.600 0.345 0.000 1.032 75 S CA 1.329 59.741 58.200 0.353 0.000 0.985 75 S CB -1.287 62.071 63.200 0.263 0.000 0.896 75 S HN 0.257 nan 8.310 nan 0.000 0.445 76 P HA -0.027 nan 4.420 nan 0.000 0.217 76 P C 1.476 178.924 177.300 0.246 0.000 1.148 76 P CA 1.663 64.892 63.100 0.215 0.000 0.828 76 P CB -0.273 31.470 31.700 0.071 0.000 0.783 77 A N -1.311 121.718 122.820 0.349 0.000 1.933 77 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 77 A C 2.074 179.857 177.584 0.332 0.000 1.175 77 A CA 1.391 53.623 52.037 0.326 0.000 0.628 77 A CB -1.781 17.465 19.000 0.409 0.000 0.814 77 A HN 0.173 nan 8.150 nan 0.000 0.444 78 F N 0.176 120.277 119.950 0.251 0.000 2.146 78 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 78 F C 2.418 178.400 175.800 0.305 0.000 1.096 78 F CA 1.272 59.426 58.000 0.256 0.000 1.275 78 F CB -0.756 38.355 39.000 0.185 0.000 1.008 78 F HN 0.284 nan 8.300 nan 0.000 0.480 79 c N 0.625 119.261 118.600 0.059 0.000 2.413 79 c HA -0.226 4.343 4.570 -0.001 0.000 0.276 79 c C 2.758 176.893 174.090 0.075 0.000 1.248 79 c CA 1.565 57.894 56.329 0.001 0.000 1.742 79 c CB -1.276 41.317 42.510 0.138 0.000 2.017 79 c HN 0.567 nan 8.230 nan 0.000 0.481 80 Q N -1.318 118.530 119.800 0.080 0.000 2.119 80 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 80 Q C 2.216 178.294 176.000 0.131 0.000 0.972 80 Q CA 1.472 57.289 55.803 0.023 0.000 0.847 80 Q CB -0.250 28.334 28.738 -0.258 0.000 0.903 80 Q HN 0.848 nan 8.270 nan 0.000 0.433 81 W N 0.424 121.649 121.300 -0.125 0.000 2.388 81 W HA -0.206 4.454 4.660 -0.001 0.000 0.294 81 W C 1.695 177.964 176.519 -0.416 0.000 1.212 81 W CA 0.949 58.122 57.345 -0.287 0.000 1.271 81 W CB -0.327 29.035 29.460 -0.163 0.000 1.126 81 W HN 0.160 nan 8.180 nan 0.000 0.535 82 F N 1.262 121.004 119.950 -0.347 0.000 2.091 82 F HA -0.297 4.229 4.527 -0.001 0.000 0.299 82 F C 2.187 177.830 175.800 -0.262 0.000 1.103 82 F CA 2.795 60.624 58.000 -0.285 0.000 1.228 82 F CB -0.843 37.966 39.000 -0.319 0.000 0.984 82 F HN -0.308 nan 8.300 nan 0.000 0.477 83 V N 1.267 121.167 119.914 -0.023 0.000 2.343 83 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 83 V C 2.570 178.497 176.094 -0.279 0.000 1.051 83 V CA 2.183 64.466 62.300 -0.028 0.000 1.036 83 V CB -0.918 31.105 31.823 0.333 0.000 0.654 83 V HN 0.370 nan 8.190 nan 0.000 0.451 84 R N 0.148 120.334 120.500 -0.523 0.000 2.112 84 R HA -0.247 4.092 4.340 -0.001 0.000 0.242 84 R C 2.301 178.117 176.300 -0.807 0.000 1.137 84 R CA 2.240 57.756 56.100 -0.973 0.000 0.944 84 R CB -0.252 28.882 30.300 -1.943 0.000 0.857 84 R HN 0.476 nan 8.270 nan 0.000 0.435 85 E N 0.078 119.691 120.200 -0.979 0.000 2.072 85 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 85 E C 1.939 178.184 176.600 -0.591 0.000 0.982 85 E CA 1.113 56.955 56.400 -0.930 0.000 0.803 85 E CB -0.345 28.404 29.700 -1.585 0.000 0.755 85 E HN 0.494 nan 8.360 nan 0.000 0.453 86 A N 1.114 123.581 122.820 -0.589 0.000 1.873 86 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 86 A C 2.626 180.082 177.584 -0.214 0.000 1.193 86 A CA 1.904 53.719 52.037 -0.371 0.000 0.629 86 A CB -0.864 17.880 19.000 -0.427 0.000 0.826 86 A HN 0.150 nan 8.150 nan 0.000 0.447 87 V N -0.241 119.530 119.914 -0.239 0.000 2.358 87 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 87 V C 2.658 178.674 176.094 -0.131 0.000 1.047 87 V CA 2.266 64.473 62.300 -0.155 0.000 1.035 87 V CB -0.781 30.954 31.823 -0.147 0.000 0.658 87 V HN 0.658 nan 8.190 nan 0.000 0.452 88 R N 0.348 120.719 120.500 -0.214 0.000 2.096 88 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 88 R C 2.162 178.387 176.300 -0.125 0.000 1.127 88 R CA 2.090 58.075 56.100 -0.191 0.000 0.968 88 R CB -0.147 29.974 30.300 -0.298 0.000 0.861 88 R HN 0.692 nan 8.270 nan 0.000 0.440 89 T N -3.862 110.623 114.554 -0.116 0.000 2.975 89 T HA 0.045 4.394 4.350 -0.001 0.000 0.257 89 T C 0.339 175.027 174.700 -0.019 0.000 1.003 89 T CA -0.533 61.526 62.100 -0.069 0.000 0.932 89 T CB -0.228 68.599 68.868 -0.069 0.000 1.087 89 T HN 0.196 nan 8.240 nan 0.000 0.512 90 Y N 2.903 123.145 120.300 -0.097 0.000 2.810 90 Y HA 0.320 4.870 4.550 -0.001 0.000 0.332 90 Y C 1.532 177.402 175.900 -0.051 0.000 1.243 90 Y CA 1.177 59.238 58.100 -0.065 0.000 1.537 90 Y CB -0.193 38.226 38.460 -0.068 0.000 1.265 90 Y HN 0.481 nan 8.280 nan 0.000 0.572 91 G N 4.824 113.199 108.800 -0.708 0.000 2.179 91 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 91 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 91 G C 1.089 175.853 174.900 -0.226 0.000 0.977 91 G CA 0.661 45.465 45.100 -0.494 0.000 0.641 91 G HN 0.685 nan 8.290 nan 0.000 0.533 92 R N -0.249 120.152 120.500 -0.164 0.000 2.435 92 R HA 0.276 4.615 4.340 -0.001 0.000 0.221 92 R C 0.265 176.517 176.300 -0.081 0.000 0.885 92 R CA 0.072 56.113 56.100 -0.098 0.000 1.018 92 R CB 0.870 31.128 30.300 -0.070 0.000 1.259 92 R HN 0.411 nan 8.270 nan 0.000 0.597 93 E N 0.946 121.092 120.200 -0.088 0.000 2.191 93 E HA 0.109 4.459 4.350 -0.001 0.000 0.263 93 E C -0.107 176.451 176.600 -0.071 0.000 0.881 93 E CA -0.312 56.054 56.400 -0.056 0.000 0.757 93 E CB 2.080 31.766 29.700 -0.023 0.000 1.147 93 E HN -0.079 nan 8.360 nan 0.000 0.414 94 I N 3.508 124.044 120.570 -0.057 0.000 2.208 94 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 94 I C 2.271 178.367 176.117 -0.034 0.000 1.097 94 I CA 1.903 63.169 61.300 -0.058 0.000 1.363 94 I CB -0.104 37.872 38.000 -0.041 0.000 1.051 94 I HN 0.640 nan 8.210 nan 0.000 0.413 95 Q N -0.244 119.550 119.800 -0.010 0.000 2.084 95 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 95 Q C 2.152 178.170 176.000 0.030 0.000 0.978 95 Q CA 2.222 58.031 55.803 0.010 0.000 0.844 95 Q CB -0.059 28.688 28.738 0.016 0.000 0.898 95 Q HN 0.423 nan 8.270 nan 0.000 0.426 96 V N 0.727 120.659 119.914 0.030 0.000 2.427 96 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 96 V C 2.257 178.412 176.094 0.101 0.000 1.051 96 V CA 2.059 64.399 62.300 0.067 0.000 1.048 96 V CB -0.799 31.065 31.823 0.068 0.000 0.666 96 V HN 0.471 nan 8.190 nan 0.000 0.456 97 T N -0.223 114.319 114.554 -0.020 0.000 2.684 97 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 97 T C 1.800 176.547 174.700 0.078 0.000 1.036 97 T CA 1.775 63.805 62.100 -0.117 0.000 1.148 97 T CB -0.230 68.439 68.868 -0.331 0.000 0.863 97 T HN 0.599 nan 8.240 nan 0.000 0.436 98 E N 0.577 120.803 120.200 0.043 0.000 2.106 98 E HA 0.002 4.352 4.350 -0.001 0.000 0.192 98 E C 2.295 178.964 176.600 0.115 0.000 0.984 98 E CA 0.602 57.041 56.400 0.065 0.000 0.806 98 E CB -0.246 29.471 29.700 0.028 0.000 0.750 98 E HN 0.397 nan 8.360 nan 0.000 0.458 99 L N 0.687 121.997 121.223 0.144 0.000 2.017 99 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 99 L C 2.359 179.407 176.870 0.296 0.000 1.073 99 L CA 1.062 56.034 54.840 0.221 0.000 0.745 99 L CB -0.184 42.035 42.059 0.267 0.000 0.894 99 L HN 0.177 nan 8.230 nan 0.000 0.432 100 L N -0.861 120.543 121.223 0.302 0.000 2.395 100 L HA -0.085 4.255 4.340 -0.001 0.000 0.218 100 L C 1.909 178.903 176.870 0.207 0.000 1.130 100 L CA 0.275 55.287 54.840 0.287 0.000 0.826 100 L CB -0.444 41.746 42.059 0.219 0.000 0.941 100 L HN 0.305 nan 8.230 nan 0.000 0.451 101 N N 0.383 119.218 118.700 0.226 0.000 2.300 101 N HA -0.084 4.656 4.740 -0.001 0.000 0.179 101 N C 1.620 177.186 175.510 0.093 0.000 1.016 101 N CA 1.012 54.156 53.050 0.157 0.000 0.876 101 N CB 0.143 38.721 38.487 0.153 0.000 0.979 101 N HN 0.307 nan 8.380 nan 0.000 0.432 102 K N -0.554 119.900 120.400 0.089 0.000 2.308 102 K HA 0.243 4.563 4.320 -0.001 0.000 0.197 102 K C 0.148 176.759 176.600 0.018 0.000 1.049 102 K CA 0.326 56.640 56.287 0.045 0.000 0.991 102 K CB 0.729 33.252 32.500 0.038 0.000 0.836 102 K HN 0.011 nan 8.250 nan 0.000 0.500 103 L N 1.112 122.352 121.223 0.029 0.000 2.341 103 L HA 0.312 4.652 4.340 -0.001 0.000 0.267 103 L C -0.827 176.011 176.870 -0.053 0.000 1.009 103 L CA -1.048 53.745 54.840 -0.079 0.000 0.819 103 L CB 1.841 43.743 42.059 -0.262 0.000 1.323 103 L HN -0.056 nan 8.230 nan 0.000 0.425 104 D N 1.289 121.600 120.400 -0.148 0.000 2.175 104 D HA 0.404 5.043 4.640 -0.001 0.000 0.248 104 D C -1.021 175.101 176.300 -0.296 0.000 1.047 104 D CA 0.039 53.944 54.000 -0.159 0.000 0.883 104 D CB 1.740 42.375 40.800 -0.275 0.000 1.180 104 D HN 0.049 nan 8.370 nan 0.000 0.438 105 F N 1.562 121.440 119.950 -0.120 0.000 2.402 105 F HA 0.251 4.777 4.527 -0.001 0.000 0.355 105 F C -0.085 175.604 175.800 -0.185 0.000 1.123 105 F CA -0.872 57.079 58.000 -0.081 0.000 1.021 105 F CB 0.738 39.771 39.000 0.055 0.000 1.160 105 F HN 0.152 nan 8.300 nan 0.000 0.451 106 Y N 2.748 123.125 120.300 0.128 0.000 2.383 106 Y HA 0.501 5.050 4.550 -0.001 0.000 0.344 106 Y C -0.105 175.620 175.900 -0.293 0.000 0.986 106 Y CA -0.838 57.239 58.100 -0.038 0.000 1.175 106 Y CB 0.949 39.431 38.460 0.037 0.000 1.152 106 Y HN 0.209 nan 8.280 nan 0.000 0.511 107 V N 6.145 126.036 119.914 -0.038 0.000 2.378 107 V HA 0.285 4.405 4.120 -0.001 0.000 0.288 107 V C -0.443 175.636 176.094 -0.026 0.000 1.016 107 V CA -0.951 61.300 62.300 -0.083 0.000 0.840 107 V CB 1.806 33.647 31.823 0.030 0.000 0.994 107 V HN 0.625 nan 8.190 nan 0.000 0.431 108 L N 8.477 129.667 121.223 -0.055 0.000 2.297 108 L HA 0.427 4.767 4.340 -0.001 0.000 0.277 108 L C -1.336 175.642 176.870 0.179 0.000 1.040 108 L CA -1.794 53.099 54.840 0.087 0.000 0.867 108 L CB 2.239 44.372 42.059 0.124 0.000 1.244 108 L HN 0.445 nan 8.230 nan 0.000 0.433 109 P HA -0.064 nan 4.420 nan 0.000 0.217 109 P C -0.020 177.416 177.300 0.226 0.000 1.151 109 P CA 0.834 64.094 63.100 0.267 0.000 0.828 109 P CB 0.416 32.343 31.700 0.378 0.000 0.788 110 V N 0.710 120.761 119.914 0.229 0.000 2.524 110 V HA 0.131 4.251 4.120 -0.001 0.000 0.297 110 V C 1.028 177.144 176.094 0.038 0.000 1.035 110 V CA -0.465 61.869 62.300 0.058 0.000 0.867 110 V CB 1.859 33.571 31.823 -0.185 0.000 1.004 110 V HN -0.151 nan 8.190 nan 0.000 0.426 111 L N 4.049 125.343 121.223 0.119 0.000 2.049 111 L HA 0.260 4.600 4.340 -0.001 0.000 0.203 111 L C 1.421 178.274 176.870 -0.028 0.000 1.074 111 L CA 1.777 56.661 54.840 0.074 0.000 0.749 111 L CB -0.224 41.898 42.059 0.104 0.000 0.907 111 L HN 0.735 nan 8.230 nan 0.000 0.439 112 N N 0.316 119.029 118.700 0.021 0.000 3.245 112 N HA 0.079 4.819 4.740 -0.001 0.000 0.296 112 N C 0.969 176.491 175.510 0.020 0.000 1.254 112 N CA 0.206 53.279 53.050 0.038 0.000 1.190 112 N CB -0.453 38.117 38.487 0.139 0.000 1.460 112 N HN 0.413 nan 8.380 nan 0.000 0.538 113 I N -0.061 120.412 120.570 -0.161 0.000 2.315 113 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 113 I C 1.235 177.285 176.117 -0.111 0.000 1.117 113 I CA 0.791 61.876 61.300 -0.358 0.000 1.404 113 I CB 0.051 37.552 38.000 -0.832 0.000 1.071 113 I HN 0.260 nan 8.210 nan 0.000 0.419 114 D N 0.954 121.336 120.400 -0.030 0.000 2.117 114 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 114 D C 2.249 178.623 176.300 0.124 0.000 0.987 114 D CA 1.628 55.654 54.000 0.045 0.000 0.829 114 D CB -0.637 40.194 40.800 0.052 0.000 0.961 114 D HN 0.386 nan 8.370 nan 0.000 0.460 115 G N -0.449 108.468 108.800 0.194 0.000 2.402 115 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.216 115 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.216 115 G C 1.601 176.753 174.900 0.420 0.000 1.162 115 G CA 0.474 45.780 45.100 0.344 0.000 0.777 115 G HN 0.267 nan 8.290 nan 0.000 0.539 116 Y N 1.223 121.681 120.300 0.262 0.000 2.128 116 Y HA -0.093 4.457 4.550 -0.001 0.000 0.284 116 Y C 2.565 178.711 175.900 0.410 0.000 1.154 116 Y CA 1.421 59.724 58.100 0.337 0.000 1.149 116 Y CB -0.166 38.430 38.460 0.226 0.000 0.976 116 Y HN 0.177 nan 8.280 nan 0.000 0.505 117 I N -1.254 119.514 120.570 0.329 0.000 2.286 117 I HA -0.341 3.829 4.170 -0.001 0.000 0.248 117 I C 1.988 178.259 176.117 0.257 0.000 1.115 117 I CA 1.486 62.945 61.300 0.264 0.000 1.392 117 I CB -0.521 37.610 38.000 0.218 0.000 1.065 117 I HN 0.230 nan 8.210 nan 0.000 0.418 118 Y N 1.740 122.088 120.300 0.079 0.000 2.274 118 Y HA -0.286 4.263 4.550 -0.001 0.000 0.290 118 Y C 2.867 178.789 175.900 0.037 0.000 1.145 118 Y CA 1.935 60.020 58.100 -0.024 0.000 1.203 118 Y CB -0.496 37.814 38.460 -0.250 0.000 0.984 118 Y HN 0.311 nan 8.280 nan 0.000 0.533 119 T N -4.292 110.373 114.554 0.185 0.000 3.035 119 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 119 T C 1.461 176.176 174.700 0.026 0.000 1.109 119 T CA 1.083 63.230 62.100 0.079 0.000 1.119 119 T CB -0.698 68.273 68.868 0.171 0.000 0.900 119 T HN 0.455 nan 8.240 nan 0.000 0.503 120 W N 2.014 123.328 121.300 0.023 0.000 2.812 120 W HA 0.189 4.849 4.660 -0.001 0.000 0.263 120 W C 2.636 179.137 176.519 -0.030 0.000 1.284 120 W CA 0.758 58.114 57.345 0.017 0.000 1.430 120 W CB 0.211 29.605 29.460 -0.109 0.000 1.088 120 W HN 0.458 nan 8.180 nan 0.000 0.623 121 T N -4.447 110.167 114.554 0.099 0.000 3.038 121 T HA 0.203 4.552 4.350 -0.001 0.000 0.244 121 T C 1.581 176.191 174.700 -0.150 0.000 1.016 121 T CA 0.480 62.581 62.100 0.002 0.000 1.098 121 T CB 0.207 69.081 68.868 0.008 0.000 0.954 121 T HN -0.176 nan 8.240 nan 0.000 0.469 122 K N 0.056 120.230 120.400 -0.378 0.000 2.556 122 K HA 0.316 4.636 4.320 -0.001 0.000 0.201 122 K C 0.109 176.446 176.600 -0.439 0.000 1.423 122 K CA 0.240 56.229 56.287 -0.496 0.000 1.010 122 K CB 1.351 33.317 32.500 -0.890 0.000 1.409 122 K HN 0.237 nan 8.250 nan 0.000 0.538 123 S N 1.200 116.606 115.700 -0.490 0.000 2.571 123 S HA 0.242 4.711 4.470 -0.001 0.000 0.238 123 S C 0.162 174.693 174.600 -0.116 0.000 1.153 123 S CA -0.442 57.649 58.200 -0.182 0.000 1.141 123 S CB 1.224 64.429 63.200 0.008 0.000 1.133 123 S HN 0.159 nan 8.310 nan 0.000 0.464 124 R N 3.075 123.403 120.500 -0.288 0.000 2.139 124 R HA 0.059 4.398 4.340 -0.001 0.000 0.243 124 R C 0.296 176.152 176.300 -0.739 0.000 1.145 124 R CA 1.993 57.706 56.100 -0.645 0.000 0.976 124 R CB -0.449 29.226 30.300 -1.042 0.000 0.866 124 R HN 0.639 nan 8.270 nan 0.000 0.449 125 F N -1.074 118.853 119.950 -0.038 0.000 2.647 125 F HA 0.226 4.753 4.527 -0.001 0.000 0.300 125 F C 0.439 176.240 175.800 0.002 0.000 1.106 125 F CA -1.057 56.901 58.000 -0.071 0.000 1.313 125 F CB -0.247 38.728 39.000 -0.041 0.000 1.007 125 F HN 0.022 nan 8.300 nan 0.000 0.536 126 W N 3.995 125.319 121.300 0.041 0.000 2.209 126 W HA 0.049 4.709 4.660 -0.001 0.000 0.344 126 W C 1.136 177.646 176.519 -0.015 0.000 1.285 126 W CA 0.391 57.782 57.345 0.077 0.000 1.267 126 W CB 0.709 30.312 29.460 0.239 0.000 1.167 126 W HN 0.264 nan 8.180 nan 0.000 0.574 127 R N 2.176 122.308 120.500 -0.613 0.000 2.492 127 R HA 0.203 4.543 4.340 -0.001 0.000 0.219 127 R C 0.241 176.279 176.300 -0.438 0.000 0.886 127 R CA -0.284 55.525 56.100 -0.485 0.000 1.003 127 R CB 0.197 30.060 30.300 -0.728 0.000 1.345 127 R HN 0.210 nan 8.270 nan 0.000 0.631 128 K N 1.836 121.804 120.400 -0.719 0.000 2.318 128 K HA 0.141 4.460 4.320 -0.001 0.000 0.243 128 K C 0.322 177.048 176.600 0.209 0.000 1.047 128 K CA 0.283 56.428 56.287 -0.236 0.000 0.937 128 K CB 0.653 32.971 32.500 -0.304 0.000 1.225 128 K HN 0.156 nan 8.250 nan 0.000 0.506 129 T N -0.847 113.816 114.554 0.181 0.000 2.681 129 T HA 0.103 4.452 4.350 -0.001 0.000 0.333 129 T C 0.799 175.648 174.700 0.249 0.000 1.049 129 T CA -0.219 61.990 62.100 0.183 0.000 1.002 129 T CB 0.382 69.274 68.868 0.040 0.000 1.161 129 T HN 0.388 nan 8.240 nan 0.000 0.519 130 R N 0.336 120.851 120.500 0.026 0.000 2.629 130 R HA 0.249 4.589 4.340 -0.001 0.000 0.386 130 R C 0.461 176.513 176.300 -0.414 0.000 1.071 130 R CA -0.220 55.797 56.100 -0.138 0.000 1.104 130 R CB -0.122 30.050 30.300 -0.213 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N 0.584 115.894 115.700 -0.650 0.000 2.572 131 S HA 0.219 4.689 4.470 -0.001 0.000 0.279 131 S C 0.753 174.800 174.600 -0.922 0.000 1.341 131 S CA -0.321 56.968 58.200 -1.518 0.000 1.043 131 S CB 1.238 63.848 63.200 -0.985 0.000 0.887 131 S HN 0.286 nan 8.310 nan 0.000 0.516 132 T N -0.723 113.271 114.554 -0.933 0.000 2.919 132 T HA 0.563 4.912 4.350 -0.001 0.000 0.282 132 T C -0.643 173.831 174.700 -0.376 0.000 1.020 132 T CA -0.950 60.939 62.100 -0.352 0.000 0.994 132 T CB 0.831 69.660 68.868 -0.063 0.000 1.180 132 T HN 0.811 nan 8.240 nan 0.000 0.566 133 H N -0.369 118.689 119.070 -0.020 0.000 2.747 133 H HA 0.350 4.905 4.556 -0.001 0.000 0.371 133 H C 0.933 176.277 175.328 0.027 0.000 1.161 133 H CA -0.416 55.640 56.048 0.014 0.000 1.167 133 H CB 2.071 31.832 29.762 -0.001 0.000 1.732 133 H HN 0.907 nan 8.280 nan 0.000 0.544 134 T N -1.150 113.499 114.554 0.159 0.000 2.985 134 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 134 T C 1.721 176.470 174.700 0.082 0.000 1.076 134 T CA 0.901 63.061 62.100 0.100 0.000 1.135 134 T CB -0.201 68.712 68.868 0.076 0.000 0.890 134 T HN 0.619 nan 8.240 nan 0.000 0.480 135 G N 1.134 109.989 108.800 0.093 0.000 2.655 135 G HA2 0.189 4.149 3.960 -0.001 0.000 0.217 135 G HA3 0.189 4.149 3.960 -0.001 0.000 0.217 135 G C 0.688 175.583 174.900 -0.009 0.000 1.279 135 G CA 0.186 45.305 45.100 0.032 0.000 0.870 135 G HN 0.561 nan 8.290 nan 0.000 0.560 136 S N -0.145 115.503 115.700 -0.087 0.000 2.568 136 S HA 0.216 4.686 4.470 -0.001 0.000 0.282 136 S C 1.698 176.277 174.600 -0.035 0.000 1.338 136 S CA 0.536 58.637 58.200 -0.164 0.000 1.045 136 S CB 1.139 64.050 63.200 -0.481 0.000 0.873 136 S HN 0.514 nan 8.310 nan 0.000 0.516 137 S N 3.194 118.875 115.700 -0.032 0.000 2.593 137 S HA 0.106 4.575 4.470 -0.001 0.000 0.217 137 S C 0.626 175.244 174.600 0.030 0.000 0.966 137 S CA -0.371 57.837 58.200 0.014 0.000 0.914 137 S CB -0.556 62.647 63.200 0.006 0.000 0.776 137 S HN 0.677 nan 8.310 nan 0.000 0.523 138 c N 1.485 120.083 118.600 -0.004 0.000 2.520 138 c HA 0.613 5.183 4.570 -0.001 0.000 0.376 138 c C 0.333 174.505 174.090 0.136 0.000 1.268 138 c CA -0.809 55.535 56.329 0.024 0.000 2.414 138 c CB -0.106 42.356 42.510 -0.081 0.000 2.521 138 c HN 0.568 nan 8.230 nan 0.000 0.618 139 I N 1.500 122.168 120.570 0.163 0.000 2.545 139 I HA 0.647 4.816 4.170 -0.001 0.000 0.292 139 I C 0.311 176.583 176.117 0.259 0.000 1.040 139 I CA 0.257 61.657 61.300 0.167 0.000 1.068 139 I CB 1.613 39.665 38.000 0.087 0.000 1.251 139 I HN 0.963 nan 8.210 nan 0.000 0.424 140 G N 3.234 112.128 108.800 0.156 0.000 2.712 140 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.686 140 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.686 140 G C -0.825 174.207 174.900 0.220 0.000 1.181 140 G CA -0.960 44.252 45.100 0.186 0.000 0.762 140 G HN 0.583 nan 8.290 nan 0.000 0.641 141 T N 1.369 116.015 114.554 0.152 0.000 2.863 141 T HA 0.520 4.870 4.350 -0.001 0.000 0.285 141 T C -0.427 174.319 174.700 0.077 0.000 1.009 141 T CA -0.352 61.836 62.100 0.146 0.000 0.989 141 T CB 1.813 70.692 68.868 0.019 0.000 1.004 141 T HN 0.751 nan 8.240 nan 0.000 0.455 142 D N 3.674 124.127 120.400 0.088 0.000 2.344 142 D HA 0.157 4.797 4.640 -0.001 0.000 0.253 142 D C -1.176 175.240 176.300 0.193 0.000 1.255 142 D CA -2.187 51.904 54.000 0.152 0.000 0.894 142 D CB 1.266 42.178 40.800 0.185 0.000 1.067 142 D HN 0.090 nan 8.370 nan 0.000 0.492 143 P HA -0.137 nan 4.420 nan 0.000 0.218 143 P C 0.721 178.270 177.300 0.413 0.000 1.149 143 P CA 0.749 63.948 63.100 0.165 0.000 0.817 143 P CB 0.307 32.028 31.700 0.035 0.000 0.785 144 N N -0.410 118.601 118.700 0.519 0.000 2.362 144 N HA -0.000 4.740 4.740 -0.001 0.000 0.204 144 N C 0.802 176.550 175.510 0.397 0.000 1.166 144 N CA 0.092 53.485 53.050 0.572 0.000 0.831 144 N CB -0.272 38.474 38.487 0.431 0.000 1.008 144 N HN -0.164 nan 8.380 nan 0.000 0.472 145 R N -0.641 120.058 120.500 0.332 0.000 2.596 145 R HA 0.223 4.563 4.340 -0.001 0.000 0.369 145 R C 0.315 176.795 176.300 0.299 0.000 1.042 145 R CA -0.060 56.188 56.100 0.246 0.000 1.120 145 R CB -0.473 29.898 30.300 0.119 0.000 1.353 145 R HN 0.288 nan 8.270 nan 0.000 0.564 146 N N 0.038 118.918 118.700 0.301 0.000 2.203 146 N HA 0.109 4.848 4.740 -0.001 0.000 0.207 146 N C -0.655 174.781 175.510 -0.124 0.000 1.130 146 N CA -0.029 53.097 53.050 0.127 0.000 0.861 146 N CB 0.447 38.851 38.487 -0.138 0.000 1.005 146 N HN -0.099 nan 8.380 nan 0.000 0.507 147 F N 0.635 120.650 119.950 0.109 0.000 2.403 147 F HA 0.199 4.725 4.527 -0.001 0.000 0.326 147 F C 0.983 176.796 175.800 0.021 0.000 1.081 147 F CA -0.847 57.104 58.000 -0.082 0.000 1.041 147 F CB 0.722 39.682 39.000 -0.066 0.000 1.234 147 F HN -0.145 nan 8.300 nan 0.000 0.503 148 D N 1.922 122.355 120.400 0.056 0.000 2.688 148 D HA 0.359 4.999 4.640 -0.001 0.000 0.228 148 D C -0.867 175.610 176.300 0.296 0.000 1.116 148 D CA 0.241 54.321 54.000 0.134 0.000 1.023 148 D CB -0.416 40.429 40.800 0.075 0.000 1.100 148 D HN 0.528 nan 8.370 nan 0.000 0.487 149 A N 0.826 123.782 122.820 0.227 0.000 2.702 149 A HA 0.581 4.900 4.320 -0.001 0.000 0.305 149 A C 1.009 178.340 177.584 -0.421 0.000 1.213 149 A CA -0.314 51.714 52.037 -0.014 0.000 0.745 149 A CB 0.546 19.726 19.000 0.300 0.000 1.161 149 A HN 0.368 nan 8.150 nan 0.000 0.445 150 G N 0.932 109.312 108.800 -0.701 0.000 2.341 150 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.292 150 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.292 150 G C 0.265 175.116 174.900 -0.082 0.000 1.021 150 G CA 0.655 45.480 45.100 -0.458 0.000 0.905 150 G HN 1.600 nan 8.290 nan 0.000 0.508 151 W N -1.103 120.116 121.300 -0.135 0.000 2.385 151 W HA 0.276 4.936 4.660 -0.001 0.000 0.336 151 W C 1.379 177.873 176.519 -0.041 0.000 1.351 151 W CA 0.674 57.982 57.345 -0.061 0.000 1.295 151 W CB -0.097 29.329 29.460 -0.058 0.000 1.239 151 W HN 0.957 nan 8.180 nan 0.000 0.565 152 c N 4.451 122.528 118.600 -0.872 0.000 4.265 152 c HA -0.315 4.255 4.570 -0.001 0.000 0.287 152 c C 2.044 175.884 174.090 -0.417 0.000 1.451 152 c CA 1.353 57.148 56.329 -0.890 0.000 1.966 152 c CB -2.183 39.344 42.510 -1.637 0.000 1.302 152 c HN 0.923 nan 8.230 nan 0.000 0.794 153 E N 0.534 120.599 120.200 -0.225 0.000 2.072 153 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 153 E C 0.971 177.523 176.600 -0.080 0.000 0.985 153 E CA 1.505 57.839 56.400 -0.109 0.000 0.801 153 E CB 0.082 29.758 29.700 -0.039 0.000 0.750 153 E HN 0.925 nan 8.360 nan 0.000 0.452 154 I N -5.587 114.943 120.570 -0.066 0.000 2.894 154 I HA 0.562 4.732 4.170 -0.001 0.000 0.302 154 I C 0.374 176.473 176.117 -0.030 0.000 1.188 154 I CA -0.685 60.591 61.300 -0.040 0.000 1.014 154 I CB 2.156 40.146 38.000 -0.017 0.000 1.242 154 I HN 0.183 nan 8.210 nan 0.000 0.430 155 G N 2.555 111.341 108.800 -0.022 0.000 2.153 155 G HA2 0.077 4.037 3.960 -0.001 0.000 0.252 155 G HA3 0.077 4.037 3.960 -0.001 0.000 0.252 155 G C -0.019 174.879 174.900 -0.004 0.000 0.994 155 G CA 0.431 45.535 45.100 0.005 0.000 0.698 155 G HN 1.711 nan 8.290 nan 0.000 0.521 156 A N -1.491 121.299 122.820 -0.050 0.000 2.593 156 A HA 0.953 5.272 4.320 -0.001 0.000 0.290 156 A C -0.132 177.410 177.584 -0.070 0.000 1.126 156 A CA 0.536 52.536 52.037 -0.062 0.000 0.695 156 A CB 1.440 20.362 19.000 -0.130 0.000 1.290 156 A HN 1.657 nan 8.150 nan 0.000 0.414 157 S N -1.172 114.509 115.700 -0.032 0.000 2.532 157 S HA 0.522 4.992 4.470 -0.001 0.000 0.301 157 S C 0.337 174.976 174.600 0.064 0.000 1.083 157 S CA -0.628 57.577 58.200 0.008 0.000 1.025 157 S CB 1.195 64.418 63.200 0.039 0.000 1.056 157 S HN 0.600 nan 8.310 nan 0.000 0.494 158 R N 1.723 122.258 120.500 0.057 0.000 2.317 158 R HA 0.173 4.513 4.340 -0.001 0.000 0.208 158 R C -0.100 176.312 176.300 0.187 0.000 0.914 158 R CA -0.118 56.071 56.100 0.148 0.000 1.060 158 R CB -0.056 30.271 30.300 0.047 0.000 1.015 158 R HN 0.473 nan 8.270 nan 0.000 0.498 159 N N 1.522 120.267 118.700 0.076 0.000 2.408 159 N HA 0.081 4.821 4.740 -0.001 0.000 0.257 159 N C -2.031 173.253 175.510 -0.378 0.000 1.064 159 N CA -2.288 50.697 53.050 -0.109 0.000 0.952 159 N CB 1.618 40.057 38.487 -0.080 0.000 1.093 159 N HN -0.191 nan 8.380 nan 0.000 0.490 160 P HA -0.056 nan 4.420 nan 0.000 0.221 160 P C 0.630 177.598 177.300 -0.552 0.000 1.145 160 P CA 1.002 63.313 63.100 -1.314 0.000 0.795 160 P CB 0.207 31.253 31.700 -1.089 0.000 0.775 161 c N -1.811 116.600 118.600 -0.315 0.000 2.562 161 c HA 0.114 4.684 4.570 -0.001 0.000 0.266 161 c C 1.169 175.196 174.090 -0.106 0.000 1.382 161 c CA -0.594 55.642 56.329 -0.156 0.000 1.742 161 c CB -1.502 40.940 42.510 -0.113 0.000 1.812 161 c HN 0.268 nan 8.230 nan 0.000 0.559 162 D N 0.963 121.306 120.400 -0.096 0.000 2.283 162 D HA 0.036 4.676 4.640 -0.001 0.000 0.248 162 D C 0.789 177.070 176.300 -0.032 0.000 1.072 162 D CA 0.048 54.022 54.000 -0.045 0.000 0.929 162 D CB 0.841 41.634 40.800 -0.011 0.000 1.182 162 D HN 0.180 nan 8.370 nan 0.000 0.433 163 E N 0.729 120.891 120.200 -0.063 0.000 2.347 163 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 163 E C 1.239 177.822 176.600 -0.029 0.000 1.008 163 E CA 0.783 57.118 56.400 -0.109 0.000 0.852 163 E CB 0.017 29.636 29.700 -0.136 0.000 0.783 163 E HN 0.543 nan 8.360 nan 0.000 0.505 164 T N -2.110 112.462 114.554 0.030 0.000 3.214 164 T HA 0.036 4.385 4.350 -0.001 0.000 0.264 164 T C 0.333 175.094 174.700 0.102 0.000 1.012 164 T CA -0.684 61.458 62.100 0.071 0.000 0.901 164 T CB -0.671 68.227 68.868 0.050 0.000 1.070 164 T HN -0.072 nan 8.240 nan 0.000 0.561 165 Y N 2.575 122.865 120.300 -0.017 0.000 2.802 165 Y HA 0.118 4.667 4.550 -0.001 0.000 0.333 165 Y C 1.618 177.543 175.900 0.042 0.000 1.244 165 Y CA -1.397 56.704 58.100 0.001 0.000 1.558 165 Y CB 0.081 38.551 38.460 0.016 0.000 1.233 165 Y HN 0.555 nan 8.280 nan 0.000 0.547 166 c N 3.926 122.317 118.600 -0.349 0.000 2.562 166 c HA 0.606 5.175 4.570 -0.001 0.000 0.266 166 c C 1.152 175.102 174.090 -0.233 0.000 1.382 166 c CA -0.020 56.144 56.329 -0.274 0.000 1.742 166 c CB -1.544 40.660 42.510 -0.510 0.000 1.812 166 c HN 1.411 nan 8.230 nan 0.000 0.559 167 G N 1.089 109.237 108.800 -1.086 0.000 2.707 167 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.686 167 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.686 167 G C -1.919 172.895 174.900 -0.143 0.000 1.315 167 G CA -0.122 44.569 45.100 -0.681 0.000 0.832 167 G HN 0.100 nan 8.290 nan 0.000 0.573 168 P HA 0.370 nan 4.420 nan 0.000 0.233 168 P C 0.574 177.934 177.300 0.101 0.000 1.167 168 P CA 1.938 65.166 63.100 0.214 0.000 0.770 168 P CB 0.294 32.106 31.700 0.186 0.000 0.837 169 A N -1.197 121.523 122.820 -0.168 0.000 2.583 169 A HA 0.612 4.931 4.320 -0.001 0.000 0.292 169 A C -1.064 175.752 177.584 -1.279 0.000 1.045 169 A CA -0.397 51.145 52.037 -0.825 0.000 0.672 169 A CB 0.340 19.060 19.000 -0.467 0.000 1.283 169 A HN 0.064 nan 8.150 nan 0.000 0.419 170 A N 0.604 122.207 122.820 -2.028 0.000 2.565 170 A HA 0.472 4.791 4.320 -0.001 0.000 0.237 170 A C 0.730 177.877 177.584 -0.727 0.000 1.053 170 A CA 1.228 52.419 52.037 -1.411 0.000 0.755 170 A CB -0.706 17.672 19.000 -1.038 0.000 0.980 170 A HN 1.531 nan 8.150 nan 0.000 0.506 171 E N 0.704 120.543 120.200 -0.602 0.000 2.722 171 E HA -0.269 4.081 4.350 -0.001 0.000 0.265 171 E C 1.267 177.646 176.600 -0.368 0.000 1.081 171 E CA 0.725 56.820 56.400 -0.508 0.000 0.781 171 E CB -2.070 27.355 29.700 -0.457 0.000 1.372 171 E HN 1.079 nan 8.360 nan 0.000 0.423 172 S N -0.368 115.129 115.700 -0.339 0.000 2.399 172 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 172 S C 0.837 175.337 174.600 -0.166 0.000 1.022 172 S CA 0.772 58.839 58.200 -0.221 0.000 0.983 172 S CB 0.158 63.251 63.200 -0.179 0.000 0.803 172 S HN 0.199 nan 8.310 nan 0.000 0.480 173 E N 1.768 121.850 120.200 -0.197 0.000 2.316 173 E HA 0.274 4.624 4.350 -0.001 0.000 0.275 173 E C 0.611 177.130 176.600 -0.136 0.000 1.029 173 E CA -0.178 56.136 56.400 -0.144 0.000 0.871 173 E CB 0.915 30.517 29.700 -0.164 0.000 1.022 173 E HN 0.418 nan 8.360 nan 0.000 0.418 174 K N 2.052 122.419 120.400 -0.055 0.000 2.113 174 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 174 K C 1.412 177.962 176.600 -0.084 0.000 1.047 174 K CA 1.582 57.835 56.287 -0.057 0.000 0.928 174 K CB 0.130 32.624 32.500 -0.010 0.000 0.716 174 K HN 0.338 nan 8.250 nan 0.000 0.446 175 E N -0.236 119.912 120.200 -0.086 0.000 2.051 175 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 175 E C 2.135 178.648 176.600 -0.144 0.000 0.991 175 E CA 1.979 58.322 56.400 -0.096 0.000 0.799 175 E CB -0.420 29.223 29.700 -0.095 0.000 0.748 175 E HN 0.462 nan 8.360 nan 0.000 0.449 176 T N -0.839 113.557 114.554 -0.263 0.000 2.904 176 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 176 T C 1.858 176.313 174.700 -0.407 0.000 1.059 176 T CA 1.157 62.988 62.100 -0.450 0.000 1.137 176 T CB -0.091 68.249 68.868 -0.881 0.000 0.879 176 T HN -0.088 nan 8.240 nan 0.000 0.467 177 K N 2.310 122.521 120.400 -0.315 0.000 2.057 177 K HA 0.189 4.508 4.320 -0.001 0.000 0.207 177 K C 2.427 178.952 176.600 -0.125 0.000 1.049 177 K CA 1.427 57.572 56.287 -0.237 0.000 0.931 177 K CB -1.080 31.311 32.500 -0.183 0.000 0.714 177 K HN 0.409 nan 8.250 nan 0.000 0.440 178 A N 0.694 123.470 122.820 -0.074 0.000 1.877 178 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 178 A C 2.092 179.719 177.584 0.072 0.000 1.186 178 A CA 1.712 53.752 52.037 0.005 0.000 0.620 178 A CB -0.815 18.189 19.000 0.006 0.000 0.822 178 A HN 0.383 nan 8.150 nan 0.000 0.443 179 L N -0.134 121.132 121.223 0.071 0.000 1.994 179 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 179 L C 2.583 179.520 176.870 0.111 0.000 1.071 179 L CA 2.481 57.421 54.840 0.167 0.000 0.745 179 L CB -1.130 41.093 42.059 0.274 0.000 0.892 179 L HN 0.319 nan 8.230 nan 0.000 0.431 180 A N -0.849 121.953 122.820 -0.030 0.000 1.933 180 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 180 A C 2.006 179.629 177.584 0.065 0.000 1.175 180 A CA 1.727 53.661 52.037 -0.172 0.000 0.628 180 A CB -0.892 17.750 19.000 -0.596 0.000 0.814 180 A HN 0.551 nan 8.150 nan 0.000 0.444 181 D N -1.043 119.376 120.400 0.032 0.000 2.123 181 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 181 D C 1.591 177.947 176.300 0.093 0.000 0.992 181 D CA 1.290 55.327 54.000 0.062 0.000 0.833 181 D CB -0.430 40.394 40.800 0.041 0.000 0.954 181 D HN 0.475 nan 8.370 nan 0.000 0.455 182 F N 1.122 121.075 119.950 0.006 0.000 2.102 182 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 182 F C 2.208 177.989 175.800 -0.032 0.000 1.105 182 F CA 1.231 59.226 58.000 -0.008 0.000 1.239 182 F CB -0.188 38.824 39.000 0.020 0.000 0.991 182 F HN -0.107 nan 8.300 nan 0.000 0.474 183 I N -0.036 120.586 120.570 0.086 0.000 2.315 183 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 183 I C 2.467 178.577 176.117 -0.011 0.000 1.117 183 I CA 1.120 62.419 61.300 -0.003 0.000 1.404 183 I CB -0.480 37.564 38.000 0.073 0.000 1.071 183 I HN 0.090 nan 8.210 nan 0.000 0.419 184 R N 0.635 121.192 120.500 0.095 0.000 2.096 184 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 184 R C 1.996 178.262 176.300 -0.056 0.000 1.127 184 R CA 1.262 57.389 56.100 0.046 0.000 0.968 184 R CB -0.379 29.992 30.300 0.117 0.000 0.861 184 R HN 0.402 nan 8.270 nan 0.000 0.440 185 N N 0.619 119.243 118.700 -0.127 0.000 2.309 185 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 185 N C -0.056 175.322 175.510 -0.219 0.000 1.018 185 N CA 1.068 54.012 53.050 -0.176 0.000 0.876 185 N CB 0.193 38.543 38.487 -0.229 0.000 0.972 185 N HN -0.006 nan 8.380 nan 0.000 0.434 186 K N 1.135 121.356 120.400 -0.297 0.000 2.357 186 K HA 0.253 4.572 4.320 -0.001 0.000 0.251 186 K C 0.531 177.078 176.600 -0.089 0.000 1.069 186 K CA -0.271 55.880 56.287 -0.228 0.000 0.994 186 K CB 1.000 33.274 32.500 -0.377 0.000 1.411 186 K HN -0.131 nan 8.250 nan 0.000 0.450 187 S N 0.222 115.900 115.700 -0.037 0.000 2.429 187 S HA -0.309 4.160 4.470 -0.001 0.000 0.279 187 S C 1.452 176.030 174.600 -0.037 0.000 1.375 187 S CA 2.393 60.572 58.200 -0.035 0.000 1.469 187 S CB -0.581 62.602 63.200 -0.029 0.000 1.926 187 S HN 0.777 nan 8.310 nan 0.000 0.772 188 S N -0.737 114.959 115.700 -0.006 0.000 2.506 188 S HA 0.367 4.836 4.470 -0.001 0.000 0.219 188 S C 0.398 175.023 174.600 0.042 0.000 1.031 188 S CA -0.410 57.799 58.200 0.015 0.000 0.911 188 S CB -0.003 63.240 63.200 0.073 0.000 0.812 188 S HN 0.488 nan 8.310 nan 0.000 0.497 189 I N 2.895 123.515 120.570 0.083 0.000 2.379 189 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 189 I C 0.823 177.005 176.117 0.109 0.000 1.063 189 I CA -0.429 60.968 61.300 0.162 0.000 1.351 189 I CB 1.059 39.200 38.000 0.234 0.000 1.410 189 I HN 0.052 nan 8.210 nan 0.000 0.505 190 K N 4.990 125.465 120.400 0.124 0.000 2.367 190 K HA 0.438 4.758 4.320 -0.001 0.000 0.195 190 K C 0.042 176.890 176.600 0.413 0.000 1.060 190 K CA 0.151 56.526 56.287 0.145 0.000 1.022 190 K CB 0.987 33.494 32.500 0.013 0.000 0.894 190 K HN 0.639 nan 8.250 nan 0.000 0.540 191 A N 0.515 123.555 122.820 0.367 0.000 2.549 191 A HA 0.592 4.912 4.320 -0.001 0.000 0.297 191 A C -2.064 175.797 177.584 0.461 0.000 1.061 191 A CA -0.658 51.642 52.037 0.438 0.000 0.690 191 A CB 1.199 20.451 19.000 0.420 0.000 1.287 191 A HN 0.129 nan 8.150 nan 0.000 0.402 192 Y N 1.882 122.379 120.300 0.328 0.000 2.338 192 Y HA 0.717 5.267 4.550 -0.001 0.000 0.333 192 Y C -1.534 174.584 175.900 0.364 0.000 0.968 192 Y CA -0.925 57.386 58.100 0.352 0.000 1.123 192 Y CB 1.416 40.032 38.460 0.260 0.000 1.165 192 Y HN 0.602 nan 8.280 nan 0.000 0.452 193 L N 6.177 127.259 121.223 -0.236 0.000 2.376 193 L HA 0.545 4.885 4.340 -0.001 0.000 0.275 193 L C -0.434 176.274 176.870 -0.271 0.000 0.987 193 L CA -0.813 54.009 54.840 -0.030 0.000 0.828 193 L CB 2.193 44.396 42.059 0.240 0.000 1.249 193 L HN 0.634 nan 8.230 nan 0.000 0.409 194 T N 4.288 118.774 114.554 -0.114 0.000 2.812 194 T HA 0.620 4.970 4.350 -0.001 0.000 0.282 194 T C -0.613 174.180 174.700 0.155 0.000 0.990 194 T CA -0.453 61.590 62.100 -0.097 0.000 0.960 194 T CB 0.691 69.490 68.868 -0.116 0.000 0.948 194 T HN 0.264 nan 8.240 nan 0.000 0.438 195 I N 6.380 126.978 120.570 0.047 0.000 2.339 195 I HA 0.472 4.641 4.170 -0.001 0.000 0.290 195 I C 0.554 176.645 176.117 -0.043 0.000 0.994 195 I CA -0.543 60.840 61.300 0.139 0.000 1.191 195 I CB 0.902 39.008 38.000 0.177 0.000 1.343 195 I HN 0.735 nan 8.210 nan 0.000 0.458 196 H N 3.286 122.441 119.070 0.141 0.000 2.960 196 H HA 0.721 5.276 4.556 -0.001 0.000 0.303 196 H C -0.431 175.023 175.328 0.209 0.000 1.412 196 H CA -0.665 55.475 56.048 0.154 0.000 1.227 196 H CB 2.499 32.296 29.762 0.059 0.000 1.912 196 H HN 0.612 nan 8.280 nan 0.000 0.583 197 S N -0.332 115.608 115.700 0.399 0.000 2.615 197 S HA 0.428 4.898 4.470 -0.001 0.000 0.269 197 S C -1.409 173.411 174.600 0.366 0.000 1.161 197 S CA -0.932 57.482 58.200 0.357 0.000 0.817 197 S CB 1.330 64.771 63.200 0.401 0.000 1.131 197 S HN 0.609 nan 8.310 nan 0.000 0.467 198 Y N -0.352 120.025 120.300 0.129 0.000 2.593 198 Y HA 0.869 5.418 4.550 -0.001 0.000 0.330 198 Y C 1.118 176.994 175.900 -0.039 0.000 1.223 198 Y CA -0.296 57.807 58.100 0.004 0.000 1.350 198 Y CB 0.711 39.093 38.460 -0.129 0.000 1.499 198 Y HN 1.636 nan 8.280 nan 0.000 0.554 199 S N -2.914 112.817 115.700 0.052 0.000 2.997 199 S HA -0.188 4.282 4.470 -0.001 0.000 0.191 199 S C -0.285 174.202 174.600 -0.190 0.000 1.226 199 S CA -0.005 58.165 58.200 -0.049 0.000 0.989 199 S CB -2.161 60.932 63.200 -0.179 0.000 1.119 199 S HN 0.950 nan 8.310 nan 0.000 0.687 200 Q N 0.941 120.540 119.800 -0.336 0.000 2.451 200 Q HA -0.088 4.251 4.340 -0.001 0.000 0.334 200 Q C -0.694 174.843 176.000 -0.771 0.000 1.462 200 Q CA 1.526 56.751 55.803 -0.963 0.000 0.876 200 Q CB -1.451 26.817 28.738 -0.784 0.000 1.125 200 Q HN 0.803 nan 8.270 nan 0.000 0.358 201 M N 0.940 120.336 119.600 -0.340 0.000 2.518 201 M HA 0.604 5.084 4.480 -0.001 0.000 0.300 201 M C -0.550 175.862 176.300 0.187 0.000 1.175 201 M CA -0.646 54.645 55.300 -0.015 0.000 0.890 201 M CB 2.383 34.932 32.600 -0.085 0.000 1.710 201 M HN 0.385 nan 8.290 nan 0.000 0.453 202 M N 4.021 123.698 119.600 0.128 0.000 2.093 202 M HA 0.516 4.995 4.480 -0.001 0.000 0.297 202 M C -1.989 174.274 176.300 -0.061 0.000 0.938 202 M CA -0.570 54.645 55.300 -0.142 0.000 0.920 202 M CB 0.972 33.413 32.600 -0.265 0.000 1.517 202 M HN 0.548 nan 8.290 nan 0.000 0.427 203 I N 5.839 126.352 120.570 -0.096 0.000 2.493 203 I HA 0.510 4.679 4.170 -0.001 0.000 0.298 203 I C -0.682 175.435 176.117 0.000 0.000 0.998 203 I CA -0.515 60.710 61.300 -0.125 0.000 1.137 203 I CB 1.467 39.353 38.000 -0.190 0.000 1.310 203 I HN 0.721 nan 8.210 nan 0.000 0.445 204 Y N 3.848 124.108 120.300 -0.065 0.000 2.633 204 Y HA 0.794 5.343 4.550 -0.001 0.000 0.339 204 Y C -2.978 172.682 175.900 -0.400 0.000 1.045 204 Y CA -3.450 54.482 58.100 -0.279 0.000 1.098 204 Y CB 0.081 38.353 38.460 -0.312 0.000 1.296 204 Y HN 0.289 nan 8.280 nan 0.000 0.494 205 P HA 0.128 nan 4.420 nan 0.000 0.270 205 P C -1.456 175.580 177.300 -0.440 0.000 1.223 205 P CA 0.284 62.971 63.100 -0.688 0.000 0.785 205 P CB 0.349 31.204 31.700 -1.409 0.000 0.923 206 Y N -0.575 119.587 120.300 -0.230 0.000 2.457 206 Y HA 0.289 4.838 4.550 -0.001 0.000 0.333 206 Y C 1.642 177.377 175.900 -0.274 0.000 1.119 206 Y CA 0.226 58.150 58.100 -0.293 0.000 1.143 206 Y CB 1.618 39.816 38.460 -0.436 0.000 1.230 206 Y HN 0.248 nan 8.280 nan 0.000 0.469 207 S N 0.080 115.744 115.700 -0.060 0.000 2.497 207 S HA -0.077 4.393 4.470 -0.001 0.000 0.221 207 S C 1.190 175.767 174.600 -0.038 0.000 1.037 207 S CA 0.084 58.235 58.200 -0.082 0.000 0.920 207 S CB -0.095 63.063 63.200 -0.070 0.000 0.800 207 S HN 0.779 nan 8.310 nan 0.000 0.505 208 Y N 1.320 121.647 120.300 0.045 0.000 2.511 208 Y HA 0.699 5.249 4.550 -0.001 0.000 0.279 208 Y C 0.265 176.107 175.900 -0.096 0.000 1.157 208 Y CA -0.469 57.627 58.100 -0.006 0.000 1.300 208 Y CB -0.333 38.166 38.460 0.066 0.000 1.052 208 Y HN 0.144 nan 8.280 nan 0.000 0.529 209 A N -0.631 122.006 122.820 -0.304 0.000 2.604 209 A HA 0.544 4.863 4.320 -0.001 0.000 0.295 209 A C -2.073 175.319 177.584 -0.320 0.000 1.067 209 A CA -0.847 51.007 52.037 -0.305 0.000 0.683 209 A CB 0.141 18.936 19.000 -0.342 0.000 1.281 209 A HN 0.159 nan 8.150 nan 0.000 0.407 210 Y N 1.875 122.133 120.300 -0.071 0.000 2.636 210 Y HA 0.415 4.965 4.550 -0.001 0.000 0.334 210 Y C 0.828 176.690 175.900 -0.063 0.000 1.286 210 Y CA 0.324 58.393 58.100 -0.052 0.000 1.688 210 Y CB -0.007 38.436 38.460 -0.028 0.000 1.662 210 Y HN 0.647 nan 8.280 nan 0.000 0.465 211 K N 0.501 120.922 120.400 0.033 0.000 2.555 211 K HA 0.833 5.152 4.320 -0.001 0.000 0.279 211 K C -1.945 174.736 176.600 0.135 0.000 0.986 211 K CA -0.957 55.335 56.287 0.008 0.000 0.880 211 K CB 1.835 34.242 32.500 -0.155 0.000 1.474 211 K HN 0.254 nan 8.250 nan 0.000 0.433 212 L N 0.733 122.061 121.223 0.174 0.000 2.354 212 L HA 0.610 4.950 4.340 -0.001 0.000 0.264 212 L C 0.439 177.507 176.870 0.331 0.000 1.008 212 L CA -1.106 53.891 54.840 0.262 0.000 0.819 212 L CB 2.202 44.362 42.059 0.169 0.000 1.339 212 L HN 0.963 nan 8.230 nan 0.000 0.420 213 G N -0.534 108.486 108.800 0.366 0.000 2.599 213 G HA2 0.114 4.074 3.960 -0.001 0.000 0.264 213 G HA3 0.114 4.074 3.960 -0.001 0.000 0.264 213 G C 0.468 175.481 174.900 0.189 0.000 1.200 213 G CA -0.221 45.130 45.100 0.417 0.000 0.896 213 G HN 0.850 nan 8.290 nan 0.000 0.536 214 E N 0.148 120.406 120.200 0.097 0.000 2.160 214 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 214 E C 1.355 177.963 176.600 0.013 0.000 0.991 214 E CA 1.372 57.788 56.400 0.026 0.000 0.810 214 E CB 0.052 29.733 29.700 -0.031 0.000 0.742 214 E HN 0.568 nan 8.360 nan 0.000 0.466 215 N N 0.490 119.193 118.700 0.005 0.000 2.320 215 N HA -0.064 4.675 4.740 -0.001 0.000 0.237 215 N C 0.445 175.939 175.510 -0.028 0.000 1.129 215 N CA 0.382 53.417 53.050 -0.025 0.000 0.854 215 N CB -0.680 37.752 38.487 -0.091 0.000 1.083 215 N HN 0.280 nan 8.380 nan 0.000 0.504 216 N N 0.375 119.079 118.700 0.006 0.000 2.223 216 N HA -0.137 4.602 4.740 -0.001 0.000 0.185 216 N C 1.613 177.084 175.510 -0.065 0.000 1.016 216 N CA 1.207 54.231 53.050 -0.043 0.000 0.863 216 N CB -0.191 38.346 38.487 0.084 0.000 0.983 216 N HN 0.186 nan 8.380 nan 0.000 0.429 217 A N 0.701 123.517 122.820 -0.007 0.000 1.933 217 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 217 A C 2.200 179.768 177.584 -0.026 0.000 1.175 217 A CA 1.587 53.626 52.037 0.004 0.000 0.628 217 A CB -0.851 18.165 19.000 0.026 0.000 0.814 217 A HN 0.611 nan 8.150 nan 0.000 0.444 218 E N -0.044 120.140 120.200 -0.027 0.000 2.072 218 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 218 E C 1.927 178.478 176.600 -0.082 0.000 0.985 218 E CA 1.037 57.432 56.400 -0.009 0.000 0.801 218 E CB -0.210 29.527 29.700 0.063 0.000 0.750 218 E HN 0.640 nan 8.360 nan 0.000 0.452 219 L N 0.762 121.876 121.223 -0.182 0.000 2.046 219 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 219 L C 2.529 179.143 176.870 -0.427 0.000 1.077 219 L CA 1.418 56.051 54.840 -0.344 0.000 0.747 219 L CB -0.597 40.968 42.059 -0.824 0.000 0.896 219 L HN 0.240 nan 8.230 nan 0.000 0.432 220 N N 0.167 118.646 118.700 -0.368 0.000 2.069 220 N HA -0.191 4.549 4.740 -0.001 0.000 0.191 220 N C 1.830 177.315 175.510 -0.042 0.000 1.031 220 N CA 1.592 54.636 53.050 -0.009 0.000 0.852 220 N CB -0.066 38.516 38.487 0.159 0.000 1.018 220 N HN 0.289 nan 8.380 nan 0.000 0.423 221 A N 0.130 122.905 122.820 -0.074 0.000 1.902 221 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 221 A C 2.113 179.579 177.584 -0.195 0.000 1.181 221 A CA 1.248 53.229 52.037 -0.093 0.000 0.623 221 A CB -0.860 18.114 19.000 -0.044 0.000 0.818 221 A HN 0.416 nan 8.150 nan 0.000 0.443 222 L N -0.344 120.727 121.223 -0.255 0.000 2.056 222 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 222 L C 2.598 179.245 176.870 -0.372 0.000 1.078 222 L CA 2.091 56.711 54.840 -0.366 0.000 0.749 222 L CB -0.848 40.918 42.059 -0.490 0.000 0.901 222 L HN 0.323 nan 8.230 nan 0.000 0.433 223 A N -0.362 122.237 122.820 -0.369 0.000 1.877 223 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 223 A C 2.449 179.567 177.584 -0.777 0.000 1.186 223 A CA 1.959 53.698 52.037 -0.497 0.000 0.620 223 A CB -0.672 18.232 19.000 -0.161 0.000 0.822 223 A HN 0.504 nan 8.150 nan 0.000 0.443 224 K N -0.341 119.482 120.400 -0.961 0.000 2.044 224 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 224 K C 2.105 178.417 176.600 -0.481 0.000 1.049 224 K CA 1.537 57.294 56.287 -0.884 0.000 0.927 224 K CB -0.341 31.901 32.500 -0.429 0.000 0.713 224 K HN 0.388 nan 8.250 nan 0.000 0.443 225 A N 0.108 122.698 122.820 -0.384 0.000 1.897 225 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 225 A C 2.160 179.347 177.584 -0.662 0.000 1.181 225 A CA 1.976 53.783 52.037 -0.382 0.000 0.620 225 A CB -0.835 18.064 19.000 -0.169 0.000 0.821 225 A HN 0.432 nan 8.150 nan 0.000 0.443 226 T N 0.166 114.366 114.554 -0.590 0.000 2.746 226 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 226 T C 1.990 176.428 174.700 -0.436 0.000 1.039 226 T CA 1.998 63.764 62.100 -0.557 0.000 1.142 226 T CB -0.698 67.973 68.868 -0.328 0.000 0.866 226 T HN 0.608 nan 8.240 nan 0.000 0.444 227 V N 0.575 120.267 119.914 -0.370 0.000 2.667 227 V HA 0.012 4.131 4.120 -0.001 0.000 0.252 227 V C 2.279 178.246 176.094 -0.211 0.000 1.065 227 V CA 1.656 63.804 62.300 -0.253 0.000 1.083 227 V CB -0.751 31.017 31.823 -0.092 0.000 0.692 227 V HN 0.337 nan 8.190 nan 0.000 0.468 228 K N 0.846 121.098 120.400 -0.246 0.000 2.057 228 K HA -0.255 4.065 4.320 -0.001 0.000 0.207 228 K C 2.251 178.720 176.600 -0.217 0.000 1.049 228 K CA 1.949 58.121 56.287 -0.191 0.000 0.931 228 K CB -0.188 32.199 32.500 -0.189 0.000 0.714 228 K HN 0.590 nan 8.250 nan 0.000 0.440 229 E N 1.063 121.056 120.200 -0.344 0.000 2.077 229 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 229 E C 1.959 178.436 176.600 -0.205 0.000 0.989 229 E CA 1.176 57.398 56.400 -0.296 0.000 0.800 229 E CB -0.310 29.109 29.700 -0.468 0.000 0.746 229 E HN 0.389 nan 8.360 nan 0.000 0.452 230 L N -0.064 121.015 121.223 -0.239 0.000 2.013 230 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 230 L C 2.298 179.094 176.870 -0.123 0.000 1.073 230 L CA 1.930 56.644 54.840 -0.209 0.000 0.753 230 L CB -0.474 41.371 42.059 -0.355 0.000 0.890 230 L HN 0.302 nan 8.230 nan 0.000 0.432 231 A N -0.871 121.892 122.820 -0.096 0.000 2.067 231 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 231 A C 2.384 179.944 177.584 -0.039 0.000 1.158 231 A CA 1.433 53.454 52.037 -0.027 0.000 0.661 231 A CB -0.756 18.240 19.000 -0.005 0.000 0.801 231 A HN 0.680 nan 8.150 nan 0.000 0.452 232 S N -0.774 114.882 115.700 -0.073 0.000 2.474 232 S HA -0.077 4.392 4.470 -0.001 0.000 0.235 232 S C 1.675 176.224 174.600 -0.084 0.000 0.997 232 S CA 1.285 59.446 58.200 -0.065 0.000 0.949 232 S CB -0.320 62.838 63.200 -0.069 0.000 0.766 232 S HN 0.391 nan 8.310 nan 0.000 0.517 233 L N 1.017 122.160 121.223 -0.133 0.000 2.121 233 L HA 0.260 4.600 4.340 -0.001 0.000 0.200 233 L C 1.870 178.536 176.870 -0.339 0.000 1.077 233 L CA 1.682 56.353 54.840 -0.281 0.000 0.766 233 L CB -0.432 41.387 42.059 -0.399 0.000 0.931 233 L HN 0.321 nan 8.230 nan 0.000 0.452 234 H N -1.254 117.824 119.070 0.013 0.000 2.893 234 H HA 0.421 4.977 4.556 -0.001 0.000 0.270 234 H C 1.259 176.600 175.328 0.022 0.000 1.095 234 H CA 0.441 56.500 56.048 0.018 0.000 1.186 234 H CB 0.565 30.339 29.762 0.019 0.000 1.562 234 H HN 0.427 nan 8.280 nan 0.000 0.536 235 G N 1.591 110.453 108.800 0.102 0.000 2.143 235 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.249 235 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.249 235 G C 0.356 175.312 174.900 0.093 0.000 0.981 235 G CA 0.475 45.620 45.100 0.076 0.000 0.665 235 G HN 0.335 nan 8.290 nan 0.000 0.528 236 T N 1.617 116.249 114.554 0.130 0.000 2.888 236 T HA 0.397 4.747 4.350 -0.001 0.000 0.301 236 T C 0.511 175.329 174.700 0.195 0.000 1.001 236 T CA 0.406 62.602 62.100 0.160 0.000 1.147 236 T CB 1.004 70.004 68.868 0.220 0.000 0.931 236 T HN 0.352 nan 8.240 nan 0.000 0.541 237 K N 2.806 123.305 120.400 0.165 0.000 2.213 237 K HA 0.369 4.688 4.320 -0.001 0.000 0.270 237 K C -1.067 175.661 176.600 0.214 0.000 1.002 237 K CA -0.578 55.810 56.287 0.169 0.000 0.868 237 K CB 0.989 33.539 32.500 0.084 0.000 1.093 237 K HN 0.488 nan 8.250 nan 0.000 0.454 238 Y N 0.717 121.044 120.300 0.045 0.000 2.420 238 Y HA 0.184 4.733 4.550 -0.001 0.000 0.334 238 Y C 0.872 176.823 175.900 0.085 0.000 1.094 238 Y CA -0.722 57.414 58.100 0.060 0.000 1.126 238 Y CB 1.855 40.356 38.460 0.068 0.000 1.217 238 Y HN 0.592 nan 8.280 nan 0.000 0.462 239 T N 0.368 115.002 114.554 0.134 0.000 2.943 239 T HA 0.726 5.075 4.350 -0.001 0.000 0.284 239 T C -1.107 173.681 174.700 0.147 0.000 1.015 239 T CA -0.544 61.601 62.100 0.076 0.000 1.042 239 T CB 1.297 70.128 68.868 -0.062 0.000 1.055 239 T HN 0.547 nan 8.240 nan 0.000 0.500 240 Y N -1.608 118.688 120.300 -0.006 0.000 2.615 240 Y HA 0.867 5.416 4.550 -0.001 0.000 0.341 240 Y C -0.146 175.717 175.900 -0.062 0.000 1.089 240 Y CA -0.852 57.236 58.100 -0.021 0.000 1.049 240 Y CB 1.240 39.717 38.460 0.028 0.000 1.296 240 Y HN 1.227 nan 8.280 nan 0.000 0.470 241 G N 0.178 108.934 108.800 -0.073 0.000 2.359 241 G HA2 0.349 4.308 3.960 -0.001 0.000 0.293 241 G HA3 0.349 4.308 3.960 -0.001 0.000 0.293 241 G C -3.580 170.754 174.900 -0.944 0.000 1.300 241 G CA -1.089 43.803 45.100 -0.347 0.000 0.888 241 G HN 0.540 nan 8.290 nan 0.000 0.541 242 P HA 0.241 nan 4.420 nan 0.000 0.275 242 P C 1.215 178.267 177.300 -0.414 0.000 1.227 242 P CA 0.706 63.351 63.100 -0.759 0.000 0.781 242 P CB 1.201 32.706 31.700 -0.324 0.000 0.906 243 G N 3.196 111.778 108.800 -0.364 0.000 2.446 243 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 243 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 243 G C 1.623 176.390 174.900 -0.220 0.000 1.168 243 G CA 1.066 45.994 45.100 -0.285 0.000 0.771 243 G HN 0.572 nan 8.290 nan 0.000 0.551 244 A N 0.360 123.082 122.820 -0.163 0.000 1.948 244 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 244 A C 2.532 180.135 177.584 0.032 0.000 1.177 244 A CA 2.927 54.888 52.037 -0.127 0.000 0.636 244 A CB -0.768 18.096 19.000 -0.227 0.000 0.815 244 A HN 0.599 nan 8.150 nan 0.000 0.449 245 T N -5.485 109.091 114.554 0.036 0.000 3.022 245 T HA 0.104 4.454 4.350 -0.001 0.000 0.250 245 T C 1.470 176.150 174.700 -0.033 0.000 1.060 245 T CA 1.096 63.237 62.100 0.069 0.000 1.013 245 T CB 0.146 69.047 68.868 0.055 0.000 0.982 245 T HN 0.243 nan 8.240 nan 0.000 0.508 246 T N 1.687 116.174 114.554 -0.112 0.000 3.031 246 T HA 0.336 4.685 4.350 -0.001 0.000 0.254 246 T C 1.372 175.986 174.700 -0.143 0.000 1.060 246 T CA 0.300 62.313 62.100 -0.146 0.000 1.135 246 T CB 0.091 68.832 68.868 -0.213 0.000 0.896 246 T HN 0.244 nan 8.240 nan 0.000 0.472 247 I N -0.603 119.851 120.570 -0.194 0.000 4.791 247 I HA 0.354 4.524 4.170 -0.001 0.000 0.235 247 I C -0.126 175.914 176.117 -0.128 0.000 1.007 247 I CA 0.096 61.230 61.300 -0.276 0.000 1.764 247 I CB -0.217 37.434 38.000 -0.581 0.000 1.526 247 I HN 0.234 nan 8.210 nan 0.000 0.462 248 Y N -1.287 118.980 120.300 -0.054 0.000 2.702 248 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 248 Y C -3.216 172.644 175.900 -0.067 0.000 1.203 248 Y CA -2.893 55.187 58.100 -0.034 0.000 1.072 248 Y CB -0.509 37.935 38.460 -0.027 0.000 1.327 248 Y HN -0.075 nan 8.280 nan 0.000 0.456 249 P HA 0.480 nan 4.420 nan 0.000 0.267 249 P C -0.948 176.432 177.300 0.134 0.000 1.205 249 P CA 0.484 63.570 63.100 -0.024 0.000 0.765 249 P CB 0.816 32.425 31.700 -0.152 0.000 0.828 250 A N 2.361 125.227 122.820 0.077 0.000 2.513 250 A HA 0.681 5.001 4.320 -0.001 0.000 0.296 250 A C -0.880 176.772 177.584 0.114 0.000 1.052 250 A CA -0.521 51.591 52.037 0.125 0.000 0.714 250 A CB 1.187 20.308 19.000 0.203 0.000 1.279 250 A HN 0.506 nan 8.150 nan 0.000 0.397 251 A N 0.535 123.412 122.820 0.095 0.000 2.264 251 A HA 0.811 5.130 4.320 -0.001 0.000 0.304 251 A C 1.310 178.974 177.584 0.133 0.000 1.100 251 A CA 0.281 52.390 52.037 0.121 0.000 0.839 251 A CB 0.407 19.415 19.000 0.013 0.000 1.121 251 A HN 2.845 nan 8.150 nan 0.000 0.496 252 G N -0.536 108.389 108.800 0.207 0.000 2.157 252 G HA2 0.054 4.013 3.960 -0.001 0.000 0.239 252 G HA3 0.054 4.013 3.960 -0.001 0.000 0.239 252 G C 0.758 175.901 174.900 0.404 0.000 0.982 252 G CA 0.429 45.725 45.100 0.326 0.000 0.650 252 G HN 1.842 nan 8.290 nan 0.000 0.527 253 G N 0.162 109.150 108.800 0.313 0.000 2.467 253 G HA2 0.567 4.526 3.960 -0.001 0.000 0.257 253 G HA3 0.567 4.526 3.960 -0.001 0.000 0.257 253 G C 1.201 176.187 174.900 0.143 0.000 1.227 253 G CA 0.933 46.175 45.100 0.237 0.000 0.835 253 G HN 1.250 nan 8.290 nan 0.000 0.556 254 S N 0.516 116.123 115.700 -0.155 0.000 2.428 254 S HA -0.138 4.332 4.470 -0.001 0.000 0.230 254 S C 1.701 176.224 174.600 -0.129 0.000 1.014 254 S CA 1.484 59.351 58.200 -0.556 0.000 0.957 254 S CB -0.148 62.518 63.200 -0.891 0.000 0.784 254 S HN 0.673 nan 8.310 nan 0.000 0.499 255 D N 2.119 122.567 120.400 0.081 0.000 2.097 255 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 255 D C 1.219 177.546 176.300 0.045 0.000 0.984 255 D CA 1.412 55.497 54.000 0.142 0.000 0.826 255 D CB -0.942 39.924 40.800 0.110 0.000 0.973 255 D HN 0.265 nan 8.370 nan 0.000 0.460 256 D N -0.212 120.245 120.400 0.096 0.000 2.117 256 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 256 D C 1.701 178.192 176.300 0.318 0.000 0.987 256 D CA 0.765 54.887 54.000 0.203 0.000 0.829 256 D CB -0.714 40.363 40.800 0.462 0.000 0.961 256 D HN 0.403 nan 8.370 nan 0.000 0.460 257 W N 1.979 123.347 121.300 0.114 0.000 2.335 257 W HA -0.174 4.485 4.660 -0.001 0.000 0.311 257 W C 2.353 178.870 176.519 -0.003 0.000 1.213 257 W CA 2.516 59.910 57.345 0.082 0.000 1.274 257 W CB -0.408 29.100 29.460 0.080 0.000 1.148 257 W HN -0.040 nan 8.180 nan 0.000 0.498 258 A N -0.699 121.994 122.820 -0.211 0.000 1.902 258 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 258 A C 1.896 179.296 177.584 -0.306 0.000 1.181 258 A CA 1.711 53.434 52.037 -0.523 0.000 0.623 258 A CB -1.653 17.038 19.000 -0.516 0.000 0.818 258 A HN 0.546 nan 8.150 nan 0.000 0.443 259 Y N 1.066 121.210 120.300 -0.260 0.000 2.165 259 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 259 Y C 1.696 177.484 175.900 -0.186 0.000 1.155 259 Y CA 2.075 60.038 58.100 -0.227 0.000 1.164 259 Y CB -0.213 38.072 38.460 -0.291 0.000 0.978 259 Y HN 0.340 nan 8.280 nan 0.000 0.513 260 D N -0.573 119.789 120.400 -0.064 0.000 2.350 260 D HA -0.113 4.527 4.640 -0.001 0.000 0.216 260 D C 1.598 177.746 176.300 -0.254 0.000 0.968 260 D CA 0.689 54.644 54.000 -0.075 0.000 0.894 260 D CB -0.052 40.813 40.800 0.108 0.000 0.909 260 D HN 0.448 nan 8.370 nan 0.000 0.520 261 Q N -0.736 118.803 119.800 -0.434 0.000 2.444 261 Q HA 0.181 4.521 4.340 -0.001 0.000 0.206 261 Q C 1.464 177.305 176.000 -0.265 0.000 0.948 261 Q CA 0.637 56.191 55.803 -0.416 0.000 0.946 261 Q CB 0.631 28.990 28.738 -0.631 0.000 1.027 261 Q HN 0.322 nan 8.270 nan 0.000 0.513 262 G N 0.758 109.399 108.800 -0.265 0.000 2.184 262 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.206 262 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.206 262 G C 0.093 174.915 174.900 -0.129 0.000 0.995 262 G CA -0.360 44.617 45.100 -0.206 0.000 0.651 262 G HN 0.313 nan 8.290 nan 0.000 0.511 263 I N 1.624 122.121 120.570 -0.123 0.000 2.347 263 I HA 0.231 4.400 4.170 -0.001 0.000 0.294 263 I C 1.818 177.909 176.117 -0.044 0.000 1.090 263 I CA -0.384 60.938 61.300 0.036 0.000 1.314 263 I CB 0.722 38.767 38.000 0.075 0.000 1.423 263 I HN 0.090 nan 8.210 nan 0.000 0.503 264 R N 4.119 124.514 120.500 -0.174 0.000 2.148 264 R HA -0.028 4.311 4.340 -0.001 0.000 0.223 264 R C -0.393 175.621 176.300 -0.475 0.000 1.088 264 R CA 0.966 56.738 56.100 -0.548 0.000 0.985 264 R CB 0.033 29.672 30.300 -1.103 0.000 0.880 264 R HN 0.447 nan 8.270 nan 0.000 0.451 265 Y N -0.256 120.112 120.300 0.114 0.000 2.478 265 Y HA 0.336 4.886 4.550 -0.001 0.000 0.329 265 Y C -0.310 175.565 175.900 -0.041 0.000 0.967 265 Y CA -0.786 57.323 58.100 0.016 0.000 1.255 265 Y CB 1.724 40.320 38.460 0.228 0.000 1.103 265 Y HN -0.242 nan 8.280 nan 0.000 0.497 266 S N 4.611 120.133 115.700 -0.297 0.000 2.733 266 S HA 0.802 5.272 4.470 -0.001 0.000 0.294 266 S C -1.494 172.806 174.600 -0.500 0.000 1.149 266 S CA -0.411 57.715 58.200 -0.124 0.000 1.034 266 S CB 0.131 63.346 63.200 0.025 0.000 1.015 266 S HN 0.348 nan 8.310 nan 0.000 0.486 267 F N 1.646 121.675 119.950 0.133 0.000 2.578 267 F HA 0.470 4.997 4.527 -0.001 0.000 0.311 267 F C 0.459 176.225 175.800 -0.056 0.000 1.094 267 F CA -0.636 57.339 58.000 -0.042 0.000 0.923 267 F CB 2.363 41.242 39.000 -0.203 0.000 1.230 267 F HN 0.282 nan 8.300 nan 0.000 0.450 268 T N 3.103 117.686 114.554 0.049 0.000 2.767 268 T HA 0.524 4.874 4.350 -0.001 0.000 0.284 268 T C -0.960 173.677 174.700 -0.106 0.000 0.973 268 T CA -0.269 61.844 62.100 0.020 0.000 0.996 268 T CB 0.191 69.018 68.868 -0.068 0.000 0.927 268 T HN 0.193 nan 8.240 nan 0.000 0.456 269 F N 2.373 122.402 119.950 0.133 0.000 2.427 269 F HA 0.338 4.864 4.527 -0.001 0.000 0.346 269 F C 0.913 176.803 175.800 0.150 0.000 1.120 269 F CA -0.910 57.171 58.000 0.135 0.000 1.033 269 F CB 1.309 40.353 39.000 0.074 0.000 1.126 269 F HN 0.370 nan 8.300 nan 0.000 0.462 270 E N 5.551 125.916 120.200 0.275 0.000 2.092 270 E HA 0.334 4.683 4.350 -0.001 0.000 0.271 270 E C -0.139 176.573 176.600 0.186 0.000 0.919 270 E CA -0.259 56.253 56.400 0.187 0.000 0.760 270 E CB 1.772 31.490 29.700 0.029 0.000 1.106 270 E HN 0.571 nan 8.360 nan 0.000 0.408 271 L N 1.694 123.055 121.223 0.230 0.000 2.682 271 L HA 0.354 4.694 4.340 -0.001 0.000 0.209 271 L C 1.290 178.240 176.870 0.133 0.000 1.195 271 L CA -0.757 54.221 54.840 0.229 0.000 0.869 271 L CB 0.091 42.273 42.059 0.205 0.000 1.599 271 L HN 0.296 nan 8.230 nan 0.000 0.518 272 R N 0.297 120.883 120.500 0.143 0.000 2.827 272 R HA 0.008 4.347 4.340 -0.001 0.000 0.269 272 R C -0.631 175.745 176.300 0.126 0.000 1.048 272 R CA -0.249 55.908 56.100 0.095 0.000 1.173 272 R CB 0.207 30.567 30.300 0.100 0.000 1.070 272 R HN 0.622 nan 8.270 nan 0.000 0.498 273 D N -0.985 119.444 120.400 0.050 0.000 2.494 273 D HA 0.017 4.657 4.640 -0.001 0.000 0.256 273 D C 0.702 177.001 176.300 -0.002 0.000 1.197 273 D CA -0.287 53.704 54.000 -0.016 0.000 1.096 273 D CB -0.336 40.420 40.800 -0.074 0.000 1.191 273 D HN 0.497 nan 8.370 nan 0.000 0.608 274 T N -5.271 109.246 114.554 -0.062 0.000 3.176 274 T HA 0.535 4.885 4.350 -0.001 0.000 0.263 274 T C 1.146 175.833 174.700 -0.021 0.000 1.021 274 T CA 0.203 62.306 62.100 0.005 0.000 0.905 274 T CB -0.290 68.552 68.868 -0.042 0.000 1.057 274 T HN 0.937 nan 8.240 nan 0.000 0.558 275 G N 1.837 110.461 108.800 -0.293 0.000 2.260 275 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.179 275 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.179 275 G C 0.870 175.489 174.900 -0.467 0.000 1.002 275 G CA 0.187 44.992 45.100 -0.493 0.000 0.677 275 G HN 0.515 nan 8.290 nan 0.000 0.486 276 R N -0.571 119.656 120.500 -0.456 0.000 2.081 276 R HA 0.003 4.343 4.340 -0.001 0.000 0.235 276 R C 1.776 177.644 176.300 -0.720 0.000 1.131 276 R CA 2.167 57.906 56.100 -0.601 0.000 0.960 276 R CB -0.185 29.659 30.300 -0.759 0.000 0.856 276 R HN 0.473 nan 8.270 nan 0.000 0.436 277 Y N -1.130 119.017 120.300 -0.255 0.000 2.430 277 Y HA 0.358 4.908 4.550 -0.001 0.000 0.254 277 Y C 1.454 177.123 175.900 -0.385 0.000 1.088 277 Y CA 0.020 57.980 58.100 -0.235 0.000 1.267 277 Y CB 0.203 38.585 38.460 -0.130 0.000 1.204 277 Y HN 0.373 nan 8.280 nan 0.000 0.515 278 G N 1.323 109.752 108.800 -0.619 0.000 2.622 278 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.307 278 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.307 278 G C 0.818 175.412 174.900 -0.510 0.000 1.226 278 G CA 0.853 45.202 45.100 -1.251 0.000 0.997 278 G HN 0.189 nan 8.290 nan 0.000 0.551 279 F N 0.903 120.851 119.950 -0.002 0.000 2.451 279 F HA 0.226 4.752 4.527 -0.001 0.000 0.299 279 F C 2.347 178.084 175.800 -0.105 0.000 1.101 279 F CA 1.055 59.080 58.000 0.041 0.000 1.436 279 F CB -0.299 38.748 39.000 0.079 0.000 1.074 279 F HN 0.157 nan 8.300 nan 0.000 0.553 280 L N 0.431 121.685 121.223 0.052 0.000 2.728 280 L HA 0.165 4.505 4.340 -0.001 0.000 0.235 280 L C 0.216 177.099 176.870 0.020 0.000 1.197 280 L CA -0.575 54.246 54.840 -0.030 0.000 0.992 280 L CB -0.396 41.661 42.059 -0.004 0.000 1.263 280 L HN -0.013 nan 8.230 nan 0.000 0.484 281 L N 2.767 124.050 121.223 0.100 0.000 2.706 281 L HA 0.021 4.360 4.340 -0.001 0.000 0.282 281 L C -1.991 175.011 176.870 0.219 0.000 1.219 281 L CA -0.656 54.293 54.840 0.183 0.000 0.935 281 L CB -0.057 42.144 42.059 0.236 0.000 1.204 281 L HN -0.079 nan 8.230 nan 0.000 0.491 282 P HA 0.053 nan 4.420 nan 0.000 0.272 282 P C 0.185 177.558 177.300 0.122 0.000 1.223 282 P CA -0.151 62.992 63.100 0.071 0.000 0.784 282 P CB 0.524 32.177 31.700 -0.077 0.000 0.923 283 E N 0.756 120.999 120.200 0.072 0.000 2.160 283 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 283 E C 1.740 178.287 176.600 -0.088 0.000 0.991 283 E CA 1.782 58.103 56.400 -0.132 0.000 0.810 283 E CB -0.283 29.337 29.700 -0.133 0.000 0.742 283 E HN 0.529 nan 8.360 nan 0.000 0.466 284 S N 0.430 116.106 115.700 -0.041 0.000 2.469 284 S HA -0.193 4.277 4.470 -0.001 0.000 0.238 284 S C 1.700 176.274 174.600 -0.043 0.000 0.998 284 S CA 0.901 59.078 58.200 -0.038 0.000 0.957 284 S CB -0.039 63.145 63.200 -0.027 0.000 0.764 284 S HN 0.253 nan 8.310 nan 0.000 0.514 285 Q N -0.211 119.573 119.800 -0.026 0.000 2.319 285 Q HA 0.370 4.709 4.340 -0.001 0.000 0.202 285 Q C 1.547 177.512 176.000 -0.059 0.000 0.896 285 Q CA -0.115 55.670 55.803 -0.031 0.000 0.942 285 Q CB -0.059 28.696 28.738 0.029 0.000 1.083 285 Q HN 0.598 nan 8.270 nan 0.000 0.510 286 I N 0.597 121.114 120.570 -0.089 0.000 2.179 286 I HA -0.335 3.835 4.170 -0.001 0.000 0.242 286 I C 2.600 178.538 176.117 -0.298 0.000 1.088 286 I CA 1.341 62.560 61.300 -0.134 0.000 1.357 286 I CB -0.196 37.694 38.000 -0.183 0.000 1.051 286 I HN 0.178 nan 8.210 nan 0.000 0.409 287 R N 1.230 121.539 120.500 -0.318 0.000 2.080 287 R HA -0.203 4.136 4.340 -0.001 0.000 0.236 287 R C 2.353 178.385 176.300 -0.447 0.000 1.137 287 R CA 1.842 57.608 56.100 -0.558 0.000 0.943 287 R CB -0.334 29.858 30.300 -0.181 0.000 0.846 287 R HN 0.351 nan 8.270 nan 0.000 0.431 288 A N 0.025 122.708 122.820 -0.229 0.000 1.902 288 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 288 A C 2.204 179.750 177.584 -0.064 0.000 1.181 288 A CA 1.953 53.896 52.037 -0.156 0.000 0.623 288 A CB -0.892 17.859 19.000 -0.414 0.000 0.818 288 A HN 0.500 nan 8.150 nan 0.000 0.443 289 T N -0.745 113.747 114.554 -0.103 0.000 2.684 289 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 289 T C 1.907 176.563 174.700 -0.074 0.000 1.036 289 T CA 1.747 63.830 62.100 -0.028 0.000 1.148 289 T CB -0.634 68.244 68.868 0.017 0.000 0.863 289 T HN 0.572 nan 8.240 nan 0.000 0.436 290 C N 1.186 120.337 119.300 -0.249 0.000 2.457 290 C HA 0.035 4.495 4.460 -0.001 0.000 0.278 290 C C 2.740 177.584 174.990 -0.242 0.000 1.309 290 C CA 0.104 58.961 59.018 -0.268 0.000 1.735 290 C CB -0.960 26.259 27.740 -0.867 0.000 1.992 290 C HN 0.626 nan 8.230 nan 0.000 0.493 291 E N 1.210 121.215 120.200 -0.325 0.000 2.038 291 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 291 E C 2.217 178.915 176.600 0.163 0.000 1.000 291 E CA 1.722 58.167 56.400 0.076 0.000 0.803 291 E CB -0.290 29.483 29.700 0.123 0.000 0.750 291 E HN 0.798 nan 8.360 nan 0.000 0.448 292 E N 0.357 120.611 120.200 0.090 0.000 2.150 292 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 292 E C 1.839 178.418 176.600 -0.035 0.000 0.985 292 E CA 1.434 57.854 56.400 0.034 0.000 0.814 292 E CB -0.253 29.485 29.700 0.064 0.000 0.752 292 E HN 0.038 nan 8.360 nan 0.000 0.466 293 T N 0.718 115.228 114.554 -0.074 0.000 2.867 293 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 293 T C 1.263 175.924 174.700 -0.066 0.000 1.057 293 T CA 1.098 63.013 62.100 -0.308 0.000 1.136 293 T CB -0.401 68.028 68.868 -0.733 0.000 0.874 293 T HN 0.229 nan 8.240 nan 0.000 0.466 294 F N 1.827 121.902 119.950 0.210 0.000 2.171 294 F HA 0.033 4.559 4.527 -0.001 0.000 0.300 294 F C 1.849 177.759 175.800 0.182 0.000 1.090 294 F CA 0.846 59.080 58.000 0.390 0.000 1.293 294 F CB -0.477 38.789 39.000 0.443 0.000 1.013 294 F HN 0.044 nan 8.300 nan 0.000 0.486 295 L N -0.203 121.088 121.223 0.114 0.000 2.042 295 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 295 L C 2.787 179.619 176.870 -0.064 0.000 1.076 295 L CA 1.280 56.113 54.840 -0.012 0.000 0.749 295 L CB -1.266 40.797 42.059 0.006 0.000 0.893 295 L HN 0.259 nan 8.230 nan 0.000 0.432 296 A N 0.243 122.994 122.820 -0.114 0.000 1.873 296 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 296 A C 2.119 179.658 177.584 -0.075 0.000 1.186 296 A CA 1.340 53.292 52.037 -0.142 0.000 0.616 296 A CB -0.443 18.383 19.000 -0.291 0.000 0.823 296 A HN 0.268 nan 8.150 nan 0.000 0.442 297 I N 0.159 120.654 120.570 -0.124 0.000 2.226 297 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 297 I C 2.196 178.342 176.117 0.049 0.000 1.100 297 I CA 1.523 62.818 61.300 -0.008 0.000 1.374 297 I CB -1.345 36.729 38.000 0.122 0.000 1.057 297 I HN 0.351 nan 8.210 nan 0.000 0.413 298 K N -0.294 120.036 120.400 -0.117 0.000 2.097 298 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 298 K C 2.250 178.871 176.600 0.034 0.000 1.049 298 K CA 1.318 57.551 56.287 -0.090 0.000 0.933 298 K CB -0.356 31.984 32.500 -0.265 0.000 0.717 298 K HN 0.238 nan 8.250 nan 0.000 0.442 299 Y N 1.449 121.716 120.300 -0.055 0.000 2.114 299 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 299 Y C 2.126 178.042 175.900 0.027 0.000 1.143 299 Y CA 1.291 59.377 58.100 -0.022 0.000 1.135 299 Y CB -0.211 38.207 38.460 -0.069 0.000 0.980 299 Y HN -0.250 nan 8.280 nan 0.000 0.499 300 V N 0.075 120.094 119.914 0.175 0.000 2.343 300 V HA -0.333 3.787 4.120 -0.001 0.000 0.247 300 V C 2.590 178.763 176.094 0.131 0.000 1.051 300 V CA 1.768 64.148 62.300 0.133 0.000 1.036 300 V CB -1.511 30.418 31.823 0.176 0.000 0.654 300 V HN 0.558 nan 8.190 nan 0.000 0.451 301 A N -0.320 122.600 122.820 0.166 0.000 1.902 301 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 301 A C 2.469 180.114 177.584 0.101 0.000 1.181 301 A CA 2.242 54.391 52.037 0.186 0.000 0.623 301 A CB -0.650 18.593 19.000 0.404 0.000 0.818 301 A HN 0.522 nan 8.150 nan 0.000 0.443 302 S N -1.800 113.927 115.700 0.046 0.000 2.383 302 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 302 S C 1.780 176.360 174.600 -0.034 0.000 1.026 302 S CA 1.272 59.462 58.200 -0.018 0.000 0.981 302 S CB -0.543 62.605 63.200 -0.087 0.000 0.818 302 S HN 0.685 nan 8.310 nan 0.000 0.472 303 Y N 2.482 122.673 120.300 -0.182 0.000 2.145 303 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 303 Y C 2.266 178.160 175.900 -0.010 0.000 1.145 303 Y CA 1.276 59.301 58.100 -0.125 0.000 1.148 303 Y CB -0.555 37.766 38.460 -0.232 0.000 0.981 303 Y HN 0.010 nan 8.280 nan 0.000 0.507 304 V N 0.633 120.577 119.914 0.049 0.000 2.332 304 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 304 V C 2.454 178.557 176.094 0.015 0.000 1.055 304 V CA 2.043 64.337 62.300 -0.010 0.000 1.038 304 V CB -0.787 31.067 31.823 0.052 0.000 0.651 304 V HN 0.476 nan 8.190 nan 0.000 0.450 305 L N -0.261 120.955 121.223 -0.011 0.000 2.265 305 L HA -0.134 4.206 4.340 -0.001 0.000 0.215 305 L C 2.242 179.058 176.870 -0.090 0.000 1.117 305 L CA 1.074 55.894 54.840 -0.033 0.000 0.782 305 L CB -0.333 41.711 42.059 -0.025 0.000 0.914 305 L HN 0.359 nan 8.230 nan 0.000 0.441 306 E N -1.419 118.683 120.200 -0.164 0.000 2.479 306 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 306 E C 0.014 176.221 176.600 -0.656 0.000 1.049 306 E CA 0.398 56.584 56.400 -0.357 0.000 0.870 306 E CB 0.146 29.604 29.700 -0.403 0.000 0.944 306 E HN 0.517 nan 8.360 nan 0.000 0.492 307 H N -0.854 118.117 119.070 -0.165 0.000 2.767 307 H HA 0.288 4.843 4.556 -0.001 0.000 0.235 307 H C -0.136 175.310 175.328 0.196 0.000 1.256 307 H CA -0.256 55.768 56.048 -0.040 0.000 0.957 307 H CB 0.219 29.901 29.762 -0.133 0.000 2.117 307 H HN -0.096 nan 8.280 nan 0.000 0.602 308 L N 1.341 122.664 121.223 0.165 0.000 2.464 308 L HA 0.187 4.527 4.340 -0.001 0.000 0.264 308 L C -0.167 176.860 176.870 0.261 0.000 1.199 308 L CA -0.197 54.747 54.840 0.173 0.000 0.818 308 L CB 0.271 42.342 42.059 0.019 0.000 1.102 308 L HN 0.356 nan 8.230 nan 0.000 0.473 309 Y N 0.000 120.343 120.300 0.071 0.000 2.660 309 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 309 Y CA 0.000 58.127 58.100 0.046 0.000 1.940 309 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758