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 3ts1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE TILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALRQAIRIS 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.100 120.490 120.400 -0.017 0.000 2.240 2 D HA 0.145 5.115 4.640 0.551 0.000 0.206 2 D C 1.783 178.060 176.300 -0.039 0.000 0.963 2 D CA 1.597 55.580 54.000 -0.027 0.000 0.863 2 D CB 0.393 41.175 40.800 -0.031 0.000 0.973 2 D HN 0.525 nan 8.370 nan 0.000 0.501 3 L N 0.183 121.378 121.223 -0.046 0.000 2.046 3 L HA -0.046 4.625 4.340 0.551 0.000 0.208 3 L C 1.952 178.739 176.870 -0.138 0.000 1.077 3 L CA 1.377 56.155 54.840 -0.103 0.000 0.747 3 L CB -0.639 41.338 42.059 -0.137 0.000 0.896 3 L HN 0.166 nan 8.230 nan 0.000 0.432 4 L N -0.082 121.079 121.223 -0.104 0.000 2.083 4 L HA -0.058 4.613 4.340 0.551 0.000 0.209 4 L C 2.510 179.361 176.870 -0.031 0.000 1.083 4 L CA 1.910 56.704 54.840 -0.077 0.000 0.752 4 L CB -0.953 41.079 42.059 -0.046 0.000 0.899 4 L HN 0.340 nan 8.230 nan 0.000 0.433 5 A N -0.893 121.919 122.820 -0.013 0.000 1.930 5 A HA -0.247 4.403 4.320 0.551 0.000 0.217 5 A C 2.286 179.914 177.584 0.074 0.000 1.175 5 A CA 1.640 53.690 52.037 0.021 0.000 0.627 5 A CB -0.600 18.401 19.000 0.003 0.000 0.815 5 A HN 0.605 nan 8.150 nan 0.000 0.443 6 E N 0.060 120.285 120.200 0.041 0.000 2.028 6 E HA -0.151 4.530 4.350 0.551 0.000 0.191 6 E C 1.926 178.623 176.600 0.161 0.000 0.988 6 E CA 1.125 57.588 56.400 0.105 0.000 0.799 6 E CB -0.278 29.440 29.700 0.030 0.000 0.755 6 E HN 0.571 nan 8.360 nan 0.000 0.447 7 L N 0.439 121.676 121.223 0.022 0.000 2.012 7 L HA -0.244 4.426 4.340 0.551 0.000 0.210 7 L C 2.900 179.775 176.870 0.009 0.000 1.073 7 L CA 1.657 56.483 54.840 -0.024 0.000 0.748 7 L CB -0.592 41.408 42.059 -0.098 0.000 0.891 7 L HN 0.303 nan 8.230 nan 0.000 0.431 8 Q N -0.358 119.463 119.800 0.034 0.000 2.014 8 Q HA -0.291 4.379 4.340 0.551 0.000 0.207 8 Q C 1.929 177.967 176.000 0.064 0.000 0.993 8 Q CA 2.539 58.365 55.803 0.038 0.000 0.850 8 Q CB -0.581 28.186 28.738 0.048 0.000 0.916 8 Q HN 0.484 nan 8.270 nan 0.000 0.417 9 W N 0.900 122.177 121.300 -0.038 0.000 2.321 9 W HA -0.208 4.783 4.660 0.551 0.000 0.306 9 W C 1.813 178.319 176.519 -0.023 0.000 1.217 9 W CA 2.063 59.390 57.345 -0.031 0.000 1.257 9 W CB -0.160 29.279 29.460 -0.034 0.000 1.145 9 W HN 0.074 nan 8.180 nan 0.000 0.509 10 R N -0.153 120.257 120.500 -0.149 0.000 2.148 10 R HA 0.033 4.704 4.340 0.551 0.000 0.227 10 R C 1.520 177.693 176.300 -0.212 0.000 1.103 10 R CA 1.180 57.073 56.100 -0.344 0.000 0.983 10 R CB -0.907 29.357 30.300 -0.059 0.000 0.874 10 R HN 0.335 nan 8.270 nan 0.000 0.451 11 G N 1.003 109.728 108.800 -0.126 0.000 2.248 11 G HA2 -0.211 4.079 3.960 0.551 0.000 0.252 11 G HA3 -0.211 4.079 3.960 0.551 0.000 0.252 11 G C 0.310 175.157 174.900 -0.089 0.000 1.085 11 G CA -0.221 44.852 45.100 -0.046 0.000 0.845 11 G HN 0.266 nan 8.290 nan 0.000 0.494 12 L N -0.913 120.205 121.223 -0.175 0.000 2.640 12 L HA 0.238 4.909 4.340 0.551 0.000 0.230 12 L C 0.679 177.460 176.870 -0.147 0.000 1.123 12 L CA 0.151 54.836 54.840 -0.260 0.000 0.900 12 L CB 0.676 42.587 42.059 -0.246 0.000 1.146 12 L HN 0.176 nan 8.230 nan 0.000 0.484 13 V N 0.312 120.171 119.914 -0.092 0.000 2.293 13 V HA 0.142 4.593 4.120 0.551 0.000 0.275 13 V C 0.582 176.634 176.094 -0.070 0.000 1.021 13 V CA -0.325 61.944 62.300 -0.052 0.000 0.815 13 V CB 1.169 32.980 31.823 -0.020 0.000 1.025 13 V HN 0.168 nan 8.190 nan 0.000 0.448 14 N N 4.121 122.771 118.700 -0.083 0.000 2.258 14 N HA 0.044 5.114 4.740 0.551 0.000 0.183 14 N C 0.574 175.990 175.510 -0.156 0.000 1.029 14 N CA 1.152 54.133 53.050 -0.115 0.000 0.857 14 N CB 0.453 38.868 38.487 -0.119 0.000 1.008 14 N HN 0.755 nan 8.380 nan 0.000 0.433 15 Q N -1.397 118.305 119.800 -0.163 0.000 2.435 15 Q HA 0.343 5.013 4.340 0.551 0.000 0.282 15 Q C -1.816 174.181 176.000 -0.006 0.000 1.020 15 Q CA -0.687 54.959 55.803 -0.262 0.000 0.820 15 Q CB 2.436 30.680 28.738 -0.823 0.000 1.436 15 Q HN 0.113 nan 8.270 nan 0.000 0.395 16 T N -0.809 113.793 114.554 0.080 0.000 2.993 16 T HA 0.232 4.912 4.350 0.551 0.000 0.312 16 T C 0.938 175.899 174.700 0.435 0.000 1.115 16 T CA 0.194 62.481 62.100 0.312 0.000 1.027 16 T CB 1.333 70.300 68.868 0.166 0.000 1.116 16 T HN 0.781 nan 8.240 nan 0.000 0.464 17 T N 1.200 116.079 114.554 0.541 0.000 2.720 17 T HA -0.028 4.653 4.350 0.551 0.000 0.268 17 T C 0.502 175.406 174.700 0.341 0.000 1.037 17 T CA 1.809 64.177 62.100 0.447 0.000 1.144 17 T CB -0.247 68.774 68.868 0.255 0.000 0.864 17 T HN 0.656 nan 8.240 nan 0.000 0.444 18 D N -0.357 120.256 120.400 0.354 0.000 2.312 18 D HA 0.177 5.147 4.640 0.551 0.000 0.229 18 D C 0.347 176.747 176.300 0.166 0.000 1.337 18 D CA -0.464 53.702 54.000 0.276 0.000 0.964 18 D CB 0.958 41.967 40.800 0.348 0.000 1.456 18 D HN 0.212 nan 8.370 nan 0.000 0.547 19 E N 2.404 122.660 120.200 0.094 0.000 2.072 19 E HA -0.197 4.483 4.350 0.551 0.000 0.191 19 E C 1.488 178.073 176.600 -0.025 0.000 0.985 19 E CA 1.840 58.251 56.400 0.019 0.000 0.801 19 E CB 0.197 29.913 29.700 0.027 0.000 0.750 19 E HN 0.665 nan 8.360 nan 0.000 0.452 20 D N -0.298 120.109 120.400 0.013 0.000 2.144 20 D HA -0.075 4.895 4.640 0.551 0.000 0.200 20 D C 1.984 178.275 176.300 -0.016 0.000 0.978 20 D CA 1.285 55.287 54.000 0.004 0.000 0.833 20 D CB -1.096 39.720 40.800 0.028 0.000 0.961 20 D HN 0.360 nan 8.370 nan 0.000 0.470 21 G N 0.109 108.921 108.800 0.020 0.000 2.433 21 G HA2 -0.001 4.289 3.960 0.551 0.000 0.216 21 G HA3 -0.001 4.289 3.960 0.551 0.000 0.216 21 G C 1.718 176.395 174.900 -0.372 0.000 1.186 21 G CA 1.271 46.412 45.100 0.068 0.000 0.779 21 G HN 0.532 nan 8.290 nan 0.000 0.543 22 L N 0.822 121.550 121.223 -0.826 0.000 2.056 22 L HA 0.132 4.803 4.340 0.551 0.000 0.207 22 L C 2.731 179.349 176.870 -0.421 0.000 1.078 22 L CA 2.236 56.413 54.840 -1.106 0.000 0.749 22 L CB -0.735 40.805 42.059 -0.865 0.000 0.901 22 L HN 0.303 nan 8.230 nan 0.000 0.433 23 R N 0.039 120.402 120.500 -0.227 0.000 2.083 23 R HA -0.266 4.405 4.340 0.551 0.000 0.237 23 R C 2.406 178.664 176.300 -0.071 0.000 1.137 23 R CA 2.079 58.118 56.100 -0.102 0.000 0.951 23 R CB -0.363 29.903 30.300 -0.057 0.000 0.851 23 R HN 0.491 nan 8.270 nan 0.000 0.434 24 K N 0.374 120.732 120.400 -0.070 0.000 1.987 24 K HA -0.222 4.428 4.320 0.551 0.000 0.216 24 K C 2.095 178.695 176.600 -0.001 0.000 1.051 24 K CA 1.990 58.266 56.287 -0.019 0.000 0.942 24 K CB -0.457 32.046 32.500 0.006 0.000 0.722 24 K HN 0.250 nan 8.250 nan 0.000 0.444 25 L N 1.180 122.394 121.223 -0.016 0.000 2.079 25 L HA -0.115 4.556 4.340 0.551 0.000 0.210 25 L C 2.067 178.971 176.870 0.057 0.000 1.081 25 L CA 1.516 56.377 54.840 0.035 0.000 0.752 25 L CB -0.327 41.764 42.059 0.054 0.000 0.896 25 L HN 0.343 nan 8.230 nan 0.000 0.433 26 L N -0.438 120.793 121.223 0.012 0.000 2.083 26 L HA -0.232 4.439 4.340 0.551 0.000 0.209 26 L C 2.073 179.057 176.870 0.189 0.000 1.083 26 L CA 2.064 56.953 54.840 0.081 0.000 0.752 26 L CB -0.636 41.429 42.059 0.010 0.000 0.899 26 L HN 0.528 nan 8.230 nan 0.000 0.433 27 N N -0.818 117.940 118.700 0.097 0.000 2.376 27 N HA -0.115 4.956 4.740 0.551 0.000 0.177 27 N C 1.357 176.911 175.510 0.072 0.000 1.024 27 N CA 0.554 53.651 53.050 0.078 0.000 0.893 27 N CB 0.190 38.701 38.487 0.040 0.000 0.980 27 N HN 0.391 nan 8.380 nan 0.000 0.439 28 E N 0.298 120.541 120.200 0.072 0.000 2.340 28 E HA 0.107 4.788 4.350 0.551 0.000 0.194 28 E C -0.031 176.615 176.600 0.076 0.000 0.996 28 E CA 0.550 56.988 56.400 0.062 0.000 0.869 28 E CB 0.474 30.207 29.700 0.055 0.000 0.835 28 E HN 0.351 nan 8.360 nan 0.000 0.493 29 E N -0.968 119.299 120.200 0.111 0.000 2.445 29 E HA 0.560 5.240 4.350 0.551 0.000 0.273 29 E C -0.536 176.171 176.600 0.179 0.000 0.961 29 E CA -0.798 55.671 56.400 0.115 0.000 0.807 29 E CB 1.253 31.017 29.700 0.106 0.000 1.362 29 E HN -0.058 nan 8.360 nan 0.000 0.453 30 R N 0.641 121.226 120.500 0.141 0.000 2.216 30 R HA 0.463 5.133 4.340 0.551 0.000 0.332 30 R C -0.483 175.959 176.300 0.237 0.000 1.056 30 R CA -0.418 55.793 56.100 0.185 0.000 0.901 30 R CB -0.052 30.298 30.300 0.083 0.000 1.039 30 R HN 0.259 nan 8.270 nan 0.000 0.456 31 V N 2.872 123.035 119.914 0.415 0.000 2.407 31 V HA 0.392 4.843 4.120 0.551 0.000 0.278 31 V C 0.418 176.608 176.094 0.159 0.000 1.037 31 V CA -0.606 61.818 62.300 0.206 0.000 0.900 31 V CB 1.873 33.713 31.823 0.028 0.000 0.983 31 V HN 0.910 nan 8.190 nan 0.000 0.459 32 T N 7.396 122.010 114.554 0.100 0.000 2.743 32 T HA 0.648 5.328 4.350 0.551 0.000 0.293 32 T C -0.242 174.488 174.700 0.051 0.000 0.945 32 T CA -0.197 61.949 62.100 0.076 0.000 1.030 32 T CB 0.402 69.308 68.868 0.064 0.000 0.912 32 T HN 0.623 nan 8.240 nan 0.000 0.483 33 L N 1.563 122.787 121.223 0.003 0.000 2.327 33 L HA 0.954 5.625 4.340 0.551 0.000 0.258 33 L C -0.960 175.928 176.870 0.029 0.000 1.024 33 L CA -1.616 53.184 54.840 -0.067 0.000 0.825 33 L CB 1.722 43.593 42.059 -0.313 0.000 1.386 33 L HN 0.646 nan 8.230 nan 0.000 0.417 34 Y N -0.011 120.198 120.300 -0.152 0.000 2.665 34 Y HA 0.858 5.737 4.550 0.548 0.000 0.336 34 Y C -1.108 174.710 175.900 -0.135 0.000 1.085 34 Y CA -1.487 56.559 58.100 -0.090 0.000 1.096 34 Y CB 1.711 40.132 38.460 -0.064 0.000 1.301 34 Y HN 0.988 nan 8.280 nan 0.000 0.493 35 C N 1.700 120.938 119.300 -0.103 0.000 2.891 35 C HA 0.832 5.623 4.460 0.551 0.000 0.342 35 C C 0.009 174.895 174.990 -0.173 0.000 1.126 35 C CA 0.038 58.867 59.018 -0.314 0.000 1.322 35 C CB 0.735 28.366 27.740 -0.183 0.000 1.763 35 C HN 1.344 nan 8.230 nan 0.000 0.491 36 G N 3.454 112.029 108.800 -0.375 0.000 2.348 36 G HA2 0.704 4.995 3.960 0.551 0.000 0.312 36 G HA3 0.704 4.995 3.960 0.551 0.000 0.312 36 G C -1.217 173.400 174.900 -0.471 0.000 1.126 36 G CA -0.202 44.799 45.100 -0.165 0.000 0.865 36 G HN 0.617 nan 8.290 nan 0.000 0.474 37 F N 0.919 120.945 119.950 0.127 0.000 2.477 37 F HA 0.327 5.186 4.527 0.553 0.000 0.335 37 F C -0.411 175.441 175.800 0.088 0.000 1.130 37 F CA -1.040 57.007 58.000 0.078 0.000 0.948 37 F CB 2.473 41.483 39.000 0.017 0.000 1.154 37 F HN 0.197 nan 8.300 nan 0.000 0.439 38 D N 4.441 124.983 120.400 0.237 0.000 2.233 38 D HA 0.290 5.261 4.640 0.551 0.000 0.240 38 D C -2.477 173.932 176.300 0.181 0.000 1.074 38 D CA -1.950 52.173 54.000 0.205 0.000 0.838 38 D CB 1.555 42.473 40.800 0.197 0.000 1.124 38 D HN 0.138 nan 8.370 nan 0.000 0.475 39 P HA 0.089 nan 4.420 nan 0.000 0.267 39 P C 0.598 178.085 177.300 0.311 0.000 1.328 39 P CA -0.046 63.194 63.100 0.234 0.000 0.990 39 P CB 0.107 31.991 31.700 0.306 0.000 1.168 40 T N -0.121 114.514 114.554 0.136 0.000 3.010 40 T HA 0.606 5.286 4.350 0.551 0.000 0.257 40 T C 0.496 175.064 174.700 -0.221 0.000 1.020 40 T CA 0.030 62.209 62.100 0.131 0.000 0.938 40 T CB 0.259 69.205 68.868 0.131 0.000 1.049 40 T HN 0.327 nan 8.240 nan 0.000 0.522 41 A N 1.640 124.048 122.820 -0.686 0.000 2.536 41 A HA 0.570 5.221 4.320 0.551 0.000 0.293 41 A C -0.525 176.035 177.584 -1.706 0.000 1.119 41 A CA -0.046 51.165 52.037 -1.376 0.000 0.654 41 A CB 0.312 18.970 19.000 -0.570 0.000 1.291 41 A HN 0.152 nan 8.150 nan 0.000 0.439 42 D N -0.012 119.463 120.400 -1.543 0.000 2.340 42 D HA 0.252 5.223 4.640 0.551 0.000 0.220 42 D C 0.322 176.332 176.300 -0.483 0.000 1.039 42 D CA 0.928 54.366 54.000 -0.937 0.000 0.866 42 D CB 0.419 40.963 40.800 -0.426 0.000 0.913 42 D HN 0.481 nan 8.370 nan 0.000 0.523 43 S N -0.839 114.578 115.700 -0.471 0.000 2.537 43 S HA 0.460 5.260 4.470 0.551 0.000 0.270 43 S C -0.695 173.913 174.600 0.014 0.000 1.142 43 S CA -0.885 57.193 58.200 -0.203 0.000 0.870 43 S CB 0.861 63.919 63.200 -0.235 0.000 1.112 43 S HN 0.112 nan 8.310 nan 0.000 0.466 44 L N 2.931 124.156 121.223 0.004 0.000 2.482 44 L HA 0.536 5.206 4.340 0.551 0.000 0.242 44 L C 0.220 177.278 176.870 0.313 0.000 1.210 44 L CA -0.345 54.418 54.840 -0.129 0.000 0.819 44 L CB 0.421 42.329 42.059 -0.251 0.000 1.203 44 L HN 0.945 nan 8.230 nan 0.000 0.495 45 H N -2.115 117.319 119.070 0.608 0.000 2.943 45 H HA 0.249 5.135 4.556 0.550 0.000 0.323 45 H C 0.361 175.812 175.328 0.205 0.000 1.296 45 H CA -0.845 55.365 56.048 0.269 0.000 1.155 45 H CB 0.348 29.999 29.762 -0.184 0.000 1.882 45 H HN 0.500 nan 8.280 nan 0.000 0.553 46 I N -1.473 119.275 120.570 0.296 0.000 3.010 46 I HA 0.074 4.574 4.170 0.551 0.000 0.271 46 I C 1.508 177.841 176.117 0.361 0.000 1.293 46 I CA 1.475 62.915 61.300 0.234 0.000 1.452 46 I CB -0.564 37.388 38.000 -0.081 0.000 1.082 46 I HN 0.667 nan 8.210 nan 0.000 0.484 47 G N 0.924 109.993 108.800 0.448 0.000 2.403 47 G HA2 -0.191 4.099 3.960 0.551 0.000 0.216 47 G HA3 -0.191 4.099 3.960 0.551 0.000 0.216 47 G C 1.165 176.109 174.900 0.074 0.000 1.154 47 G CA 0.889 46.151 45.100 0.269 0.000 0.784 47 G HN 0.605 nan 8.290 nan 0.000 0.538 48 H N -0.323 118.868 119.070 0.200 0.000 2.529 48 H HA 0.241 5.126 4.556 0.550 0.000 0.277 48 H C 2.365 177.783 175.328 0.150 0.000 0.999 48 H CA 0.106 56.249 56.048 0.159 0.000 1.256 48 H CB 0.104 29.910 29.762 0.074 0.000 1.402 48 H HN 0.189 nan 8.280 nan 0.000 0.566 49 L N 0.191 121.575 121.223 0.267 0.000 2.131 49 L HA -0.165 4.505 4.340 0.551 0.000 0.210 49 L C 2.551 179.552 176.870 0.218 0.000 1.092 49 L CA 0.791 55.750 54.840 0.198 0.000 0.759 49 L CB -0.382 41.862 42.059 0.309 0.000 0.903 49 L HN 0.423 nan 8.230 nan 0.000 0.435 50 A N 0.105 123.057 122.820 0.219 0.000 1.883 50 A HA -0.257 4.393 4.320 0.551 0.000 0.217 50 A C 2.376 179.952 177.584 -0.014 0.000 1.186 50 A CA 2.522 54.541 52.037 -0.031 0.000 0.624 50 A CB -1.001 17.883 19.000 -0.193 0.000 0.822 50 A HN 0.542 nan 8.150 nan 0.000 0.444 51 T N -1.044 113.545 114.554 0.057 0.000 2.737 51 T HA -0.085 4.596 4.350 0.551 0.000 0.265 51 T C 1.874 176.669 174.700 0.159 0.000 1.038 51 T CA 1.408 63.560 62.100 0.088 0.000 1.144 51 T CB -0.684 68.235 68.868 0.085 0.000 0.866 51 T HN 0.350 nan 8.240 nan 0.000 0.434 52 I N 1.477 122.153 120.570 0.177 0.000 2.099 52 I HA -0.148 4.353 4.170 0.551 0.000 0.239 52 I C 2.682 178.853 176.117 0.091 0.000 1.066 52 I CA 1.553 62.898 61.300 0.075 0.000 1.324 52 I CB -0.592 37.243 38.000 -0.274 0.000 1.037 52 I HN 0.195 nan 8.210 nan 0.000 0.401 53 L N 0.054 121.324 121.223 0.078 0.000 2.083 53 L HA -0.188 4.483 4.340 0.551 0.000 0.209 53 L C 2.636 179.606 176.870 0.167 0.000 1.083 53 L CA 1.420 56.368 54.840 0.179 0.000 0.752 53 L CB -1.096 41.066 42.059 0.171 0.000 0.899 53 L HN 0.291 nan 8.230 nan 0.000 0.433 54 T N -0.212 114.405 114.554 0.105 0.000 2.759 54 T HA -0.204 4.476 4.350 0.551 0.000 0.269 54 T C 1.976 176.855 174.700 0.300 0.000 1.042 54 T CA 1.394 63.585 62.100 0.151 0.000 1.140 54 T CB -0.174 68.772 68.868 0.131 0.000 0.864 54 T HN 0.243 nan 8.240 nan 0.000 0.455 55 M N 0.434 120.187 119.600 0.254 0.000 2.080 55 M HA -0.140 4.670 4.480 0.551 0.000 0.260 55 M C 2.576 179.049 176.300 0.290 0.000 1.068 55 M CA 1.640 57.093 55.300 0.255 0.000 1.109 55 M CB -0.426 32.285 32.600 0.185 0.000 1.342 55 M HN 0.107 nan 8.290 nan 0.000 0.405 56 R N 0.371 121.038 120.500 0.277 0.000 2.096 56 R HA -0.168 4.503 4.340 0.551 0.000 0.240 56 R C 2.263 178.751 176.300 0.313 0.000 1.139 56 R CA 1.823 58.093 56.100 0.282 0.000 0.952 56 R CB -0.097 30.431 30.300 0.380 0.000 0.854 56 R HN 0.335 nan 8.270 nan 0.000 0.436 57 R N -0.937 119.782 120.500 0.364 0.000 2.081 57 R HA -0.146 4.525 4.340 0.551 0.000 0.235 57 R C 2.265 178.684 176.300 0.199 0.000 1.131 57 R CA 1.717 57.987 56.100 0.284 0.000 0.960 57 R CB -0.426 29.941 30.300 0.112 0.000 0.856 57 R HN 0.237 nan 8.270 nan 0.000 0.436 58 F N 1.253 121.297 119.950 0.157 0.000 2.146 58 F HA -0.179 4.680 4.527 0.552 0.000 0.298 58 F C 2.869 178.797 175.800 0.215 0.000 1.096 58 F CA 1.383 59.491 58.000 0.179 0.000 1.275 58 F CB -0.264 38.795 39.000 0.098 0.000 1.008 58 F HN 0.075 nan 8.300 nan 0.000 0.480 59 Q N 0.123 120.114 119.800 0.318 0.000 2.050 59 Q HA -0.260 4.410 4.340 0.551 0.000 0.202 59 Q C 2.184 178.256 176.000 0.121 0.000 0.980 59 Q CA 1.748 57.664 55.803 0.187 0.000 0.840 59 Q CB -0.156 28.650 28.738 0.114 0.000 0.898 59 Q HN 0.497 nan 8.270 nan 0.000 0.424 60 Q N -0.748 119.125 119.800 0.122 0.000 2.181 60 Q HA -0.130 4.540 4.340 0.551 0.000 0.205 60 Q C 1.360 177.389 176.000 0.048 0.000 0.980 60 Q CA 1.169 57.016 55.803 0.074 0.000 0.862 60 Q CB -0.050 28.749 28.738 0.102 0.000 0.905 60 Q HN 0.328 nan 8.270 nan 0.000 0.429 61 A N 0.196 123.053 122.820 0.062 0.000 2.327 61 A HA 0.381 5.032 4.320 0.551 0.000 0.228 61 A C 1.072 178.565 177.584 -0.152 0.000 1.275 61 A CA 0.481 52.521 52.037 0.005 0.000 0.875 61 A CB -0.382 18.656 19.000 0.063 0.000 0.925 61 A HN 0.391 nan 8.150 nan 0.000 0.493 62 G N -0.243 108.482 108.800 -0.125 0.000 2.256 62 G HA2 -0.231 4.060 3.960 0.551 0.000 0.272 62 G HA3 -0.231 4.060 3.960 0.551 0.000 0.272 62 G C -0.214 174.518 174.900 -0.280 0.000 1.076 62 G CA 0.541 45.531 45.100 -0.183 0.000 0.882 62 G HN 0.827 nan 8.290 nan 0.000 0.497 63 H N -1.285 117.849 119.070 0.107 0.000 2.651 63 H HA 0.722 5.609 4.556 0.551 0.000 0.353 63 H C 0.442 175.822 175.328 0.087 0.000 1.178 63 H CA -0.893 55.227 56.048 0.120 0.000 1.224 63 H CB 1.184 31.068 29.762 0.204 0.000 1.702 63 H HN 0.206 nan 8.280 nan 0.000 0.550 64 R N 2.585 123.208 120.500 0.204 0.000 2.246 64 R HA 0.283 4.953 4.340 0.551 0.000 0.332 64 R C -2.859 173.488 176.300 0.078 0.000 0.974 64 R CA -1.945 54.215 56.100 0.101 0.000 0.837 64 R CB 0.746 31.088 30.300 0.069 0.000 1.145 64 R HN 0.451 nan 8.270 nan 0.000 0.467 65 P HA 0.246 nan 4.420 nan 0.000 0.290 65 P C -0.761 176.570 177.300 0.051 0.000 1.276 65 P CA -0.322 62.808 63.100 0.051 0.000 0.808 65 P CB 1.444 33.180 31.700 0.060 0.000 0.966 66 I N 2.325 122.961 120.570 0.109 0.000 2.382 66 I HA 0.395 4.896 4.170 0.551 0.000 0.285 66 I C 0.515 176.770 176.117 0.230 0.000 1.007 66 I CA -0.908 60.483 61.300 0.151 0.000 1.142 66 I CB 1.554 39.638 38.000 0.141 0.000 1.289 66 I HN 0.297 nan 8.210 nan 0.000 0.453 67 A N 7.288 130.247 122.820 0.231 0.000 2.404 67 A HA 0.532 5.182 4.320 0.551 0.000 0.273 67 A C -0.623 177.173 177.584 0.354 0.000 1.144 67 A CA -0.201 52.030 52.037 0.324 0.000 0.806 67 A CB 0.354 19.488 19.000 0.224 0.000 1.080 67 A HN 0.736 nan 8.150 nan 0.000 0.509 68 L N 4.541 126.035 121.223 0.453 0.000 2.280 68 L HA 0.580 5.250 4.340 0.551 0.000 0.287 68 L C -0.781 176.290 176.870 0.335 0.000 1.023 68 L CA -0.431 54.619 54.840 0.351 0.000 0.819 68 L CB 1.532 43.804 42.059 0.355 0.000 1.212 68 L HN 0.408 nan 8.230 nan 0.000 0.420 69 V N 4.511 124.560 119.914 0.226 0.000 2.465 69 V HA 0.382 4.832 4.120 0.551 0.000 0.279 69 V C 1.037 177.205 176.094 0.124 0.000 1.045 69 V CA -0.131 62.281 62.300 0.187 0.000 0.938 69 V CB 1.268 33.167 31.823 0.128 0.000 0.986 69 V HN 0.914 nan 8.190 nan 0.000 0.467 70 G N 3.277 112.163 108.800 0.144 0.000 3.506 70 G HA2 0.367 4.658 3.960 0.551 0.000 0.268 70 G HA3 0.367 4.658 3.960 0.551 0.000 0.268 70 G C 1.034 175.992 174.900 0.097 0.000 0.959 70 G CA 0.289 45.455 45.100 0.110 0.000 1.823 70 G HN 0.969 nan 8.290 nan 0.000 0.615 71 G N 1.169 110.004 108.800 0.059 0.000 2.422 71 G HA2 0.015 4.305 3.960 0.551 0.000 0.218 71 G HA3 0.015 4.305 3.960 0.551 0.000 0.218 71 G C 1.722 176.709 174.900 0.144 0.000 1.146 71 G CA 1.439 46.573 45.100 0.057 0.000 0.769 71 G HN 0.672 nan 8.290 nan 0.000 0.547 72 A N 0.762 123.676 122.820 0.157 0.000 1.850 72 A HA 0.078 4.728 4.320 0.551 0.000 0.212 72 A C 2.663 180.284 177.584 0.061 0.000 1.208 72 A CA 2.429 54.542 52.037 0.126 0.000 0.609 72 A CB -1.106 17.847 19.000 -0.079 0.000 0.860 72 A HN 0.472 nan 8.150 nan 0.000 0.448 73 T N -2.304 112.270 114.554 0.033 0.000 2.833 73 T HA -0.011 4.670 4.350 0.551 0.000 0.269 73 T C 1.708 176.582 174.700 0.289 0.000 1.054 73 T CA 1.556 63.711 62.100 0.092 0.000 1.135 73 T CB -0.828 68.023 68.868 -0.030 0.000 0.869 73 T HN 0.454 nan 8.240 nan 0.000 0.466 74 G N 0.409 109.340 108.800 0.219 0.000 2.776 74 G HA2 0.214 4.505 3.960 0.551 0.000 0.209 74 G HA3 0.214 4.505 3.960 0.551 0.000 0.209 74 G C 1.287 176.284 174.900 0.162 0.000 1.145 74 G CA -0.032 45.194 45.100 0.210 0.000 0.791 74 G HN 0.529 nan 8.290 nan 0.000 0.530 75 L N -0.367 120.936 121.223 0.132 0.000 2.513 75 L HA 0.234 4.905 4.340 0.551 0.000 0.222 75 L C 1.830 178.755 176.870 0.092 0.000 1.096 75 L CA -0.044 54.851 54.840 0.092 0.000 0.857 75 L CB 0.071 42.181 42.059 0.086 0.000 1.026 75 L HN 0.120 nan 8.230 nan 0.000 0.469 76 I N -0.742 119.911 120.570 0.138 0.000 3.523 76 I HA 0.329 4.830 4.170 0.551 0.000 0.244 76 I C 0.871 177.091 176.117 0.173 0.000 1.110 76 I CA 0.906 62.300 61.300 0.158 0.000 1.517 76 I CB -0.796 37.311 38.000 0.178 0.000 1.505 76 I HN 0.092 nan 8.210 nan 0.000 0.460 77 G N 2.859 111.791 108.800 0.220 0.000 3.434 77 G HA2 -0.121 4.170 3.960 0.551 0.000 0.686 77 G HA3 -0.121 4.170 3.960 0.551 0.000 0.686 77 G C -0.822 173.861 174.900 -0.361 0.000 1.099 77 G CA -0.535 44.545 45.100 -0.032 0.000 0.931 77 G HN 0.288 nan 8.290 nan 0.000 0.520 78 D N 3.690 123.576 120.400 -0.856 0.000 2.316 78 D HA 0.480 5.450 4.640 0.551 0.000 0.245 78 D C -0.111 175.947 176.300 -0.404 0.000 1.171 78 D CA -2.119 51.204 54.000 -1.128 0.000 0.856 78 D CB 1.492 41.466 40.800 -1.376 0.000 1.090 78 D HN 0.135 nan 8.370 nan 0.000 0.476 79 P HA -0.054 nan 4.420 nan 0.000 0.221 79 P C 0.068 177.326 177.300 -0.070 0.000 1.150 79 P CA 0.057 63.101 63.100 -0.093 0.000 0.800 79 P CB 0.128 31.813 31.700 -0.024 0.000 0.787 80 S N 0.413 116.061 115.700 -0.087 0.000 2.702 80 S HA 0.222 5.022 4.470 0.551 0.000 0.314 80 S C 1.598 176.180 174.600 -0.030 0.000 1.244 80 S CA 1.027 59.202 58.200 -0.042 0.000 1.058 80 S CB -1.011 62.168 63.200 -0.036 0.000 0.783 80 S HN 0.529 nan 8.310 nan 0.000 0.503 81 G N 3.196 111.991 108.800 -0.007 0.000 2.203 81 G HA2 -0.287 4.004 3.960 0.551 0.000 0.263 81 G HA3 -0.287 4.004 3.960 0.551 0.000 0.263 81 G C -0.246 174.652 174.900 -0.003 0.000 1.012 81 G CA 0.501 45.601 45.100 -0.001 0.000 0.749 81 G HN 0.636 nan 8.290 nan 0.000 0.512 82 K N -0.713 119.683 120.400 -0.006 0.000 2.345 82 K HA 0.467 5.117 4.320 0.551 0.000 0.255 82 K C 0.777 177.380 176.600 0.005 0.000 0.934 82 K CA -0.883 55.403 56.287 -0.002 0.000 0.801 82 K CB 1.866 34.361 32.500 -0.009 0.000 1.137 82 K HN 0.065 nan 8.250 nan 0.000 0.424 83 K N 0.452 120.857 120.400 0.009 0.000 2.361 83 K HA 0.106 4.757 4.320 0.551 0.000 0.196 83 K C 0.204 176.813 176.600 0.015 0.000 1.039 83 K CA 0.425 56.719 56.287 0.012 0.000 1.001 83 K CB 0.493 32.999 32.500 0.010 0.000 0.795 83 K HN 0.325 nan 8.250 nan 0.000 0.495 84 S N 0.541 116.251 115.700 0.016 0.000 2.599 84 S HA 0.193 4.993 4.470 0.551 0.000 0.287 84 S C -1.037 173.575 174.600 0.021 0.000 1.105 84 S CA -0.909 57.303 58.200 0.020 0.000 0.899 84 S CB 2.275 65.487 63.200 0.020 0.000 1.100 84 S HN 0.114 nan 8.310 nan 0.000 0.482 85 E N 1.449 121.665 120.200 0.027 0.000 2.373 85 E HA 0.253 4.934 4.350 0.551 0.000 0.267 85 E C -0.138 176.481 176.600 0.032 0.000 1.032 85 E CA -0.090 56.328 56.400 0.031 0.000 0.889 85 E CB 0.501 30.224 29.700 0.038 0.000 0.984 85 E HN 0.221 nan 8.360 nan 0.000 0.425 86 R N 1.499 122.019 120.500 0.033 0.000 2.606 86 R HA 0.447 5.117 4.340 0.551 0.000 0.249 86 R C -0.340 175.989 176.300 0.049 0.000 1.127 86 R CA -0.531 55.594 56.100 0.042 0.000 1.133 86 R CB 0.478 30.804 30.300 0.044 0.000 1.243 86 R HN 0.806 nan 8.270 nan 0.000 0.558 87 T N -1.484 113.105 114.554 0.058 0.000 2.909 87 T HA 0.480 5.161 4.350 0.551 0.000 0.286 87 T C 0.583 175.320 174.700 0.061 0.000 1.002 87 T CA -0.735 61.399 62.100 0.056 0.000 1.074 87 T CB 0.651 69.554 68.868 0.059 0.000 0.984 87 T HN 0.225 nan 8.240 nan 0.000 0.495 88 L N 2.985 124.239 121.223 0.050 0.000 2.319 88 L HA 0.325 4.996 4.340 0.551 0.000 0.280 88 L C 0.532 177.422 176.870 0.033 0.000 1.099 88 L CA -0.661 54.207 54.840 0.048 0.000 0.828 88 L CB 0.352 42.436 42.059 0.042 0.000 1.150 88 L HN 0.784 nan 8.230 nan 0.000 0.442 89 N N 1.394 120.112 118.700 0.031 0.000 2.463 89 N HA 0.502 5.573 4.740 0.551 0.000 0.270 89 N C -0.144 175.328 175.510 -0.063 0.000 1.205 89 N CA -0.657 52.378 53.050 -0.025 0.000 0.974 89 N CB 0.980 39.434 38.487 -0.054 0.000 1.197 89 N HN 0.692 nan 8.380 nan 0.000 0.504 90 A N 0.282 123.031 122.820 -0.119 0.000 2.425 90 A HA 0.085 4.736 4.320 0.551 0.000 0.242 90 A C 1.246 178.745 177.584 -0.142 0.000 1.077 90 A CA -0.544 51.422 52.037 -0.119 0.000 0.781 90 A CB 0.319 19.233 19.000 -0.142 0.000 1.020 90 A HN 0.640 nan 8.150 nan 0.000 0.494 91 K N 1.256 121.589 120.400 -0.110 0.000 2.057 91 K HA -0.082 4.569 4.320 0.551 0.000 0.207 91 K C 2.505 178.993 176.600 -0.186 0.000 1.049 91 K CA 2.018 58.230 56.287 -0.126 0.000 0.931 91 K CB -1.478 30.962 32.500 -0.100 0.000 0.714 91 K HN 1.004 nan 8.250 nan 0.000 0.440 92 E N 1.284 121.375 120.200 -0.182 0.000 2.058 92 E HA -0.244 4.436 4.350 0.551 0.000 0.194 92 E C 2.239 178.664 176.600 -0.292 0.000 0.997 92 E CA 2.237 58.518 56.400 -0.199 0.000 0.801 92 E CB -1.784 27.823 29.700 -0.156 0.000 0.746 92 E HN 0.641 nan 8.360 nan 0.000 0.450 93 T N 0.268 114.588 114.554 -0.391 0.000 2.643 93 T HA -0.142 4.538 4.350 0.551 0.000 0.264 93 T C 2.172 176.393 174.700 -0.800 0.000 1.045 93 T CA 1.681 63.338 62.100 -0.739 0.000 1.155 93 T CB -0.560 67.798 68.868 -0.850 0.000 0.863 93 T HN 0.244 nan 8.240 nan 0.000 0.420 94 V N 1.278 120.900 119.914 -0.487 0.000 2.252 94 V HA -0.256 4.194 4.120 0.551 0.000 0.249 94 V C 2.581 178.595 176.094 -0.134 0.000 1.056 94 V CA 2.247 64.428 62.300 -0.199 0.000 1.022 94 V CB -0.611 31.166 31.823 -0.076 0.000 0.641 94 V HN 0.542 nan 8.190 nan 0.000 0.445 95 E N -0.347 119.738 120.200 -0.191 0.000 2.070 95 E HA -0.265 4.416 4.350 0.551 0.000 0.197 95 E C 2.209 178.746 176.600 -0.105 0.000 1.004 95 E CA 1.634 57.935 56.400 -0.166 0.000 0.805 95 E CB -0.356 29.225 29.700 -0.197 0.000 0.744 95 E HN 0.595 nan 8.360 nan 0.000 0.451 96 A N 0.654 123.385 122.820 -0.149 0.000 1.851 96 A HA -0.209 4.442 4.320 0.551 0.000 0.216 96 A C 1.899 179.535 177.584 0.086 0.000 1.195 96 A CA 1.667 53.656 52.037 -0.080 0.000 0.622 96 A CB -1.274 17.615 19.000 -0.185 0.000 0.831 96 A HN 0.520 nan 8.150 nan 0.000 0.444 97 W N 0.564 121.833 121.300 -0.051 0.000 2.350 97 W HA -0.064 4.925 4.660 0.548 0.000 0.289 97 W C 2.736 179.232 176.519 -0.040 0.000 1.215 97 W CA 0.822 58.140 57.345 -0.046 0.000 1.236 97 W CB -1.526 27.913 29.460 -0.034 0.000 1.130 97 W HN 0.341 nan 8.180 nan 0.000 0.541 98 S N 0.338 116.148 115.700 0.183 0.000 2.383 98 S HA -0.152 4.648 4.470 0.551 0.000 0.229 98 S C 2.087 176.724 174.600 0.061 0.000 1.030 98 S CA 1.692 59.951 58.200 0.098 0.000 1.002 98 S CB -0.614 62.609 63.200 0.038 0.000 0.829 98 S HN 0.228 nan 8.310 nan 0.000 0.467 99 A N 1.936 124.784 122.820 0.047 0.000 1.972 99 A HA -0.100 4.550 4.320 0.551 0.000 0.219 99 A C 2.167 179.763 177.584 0.021 0.000 1.169 99 A CA 0.978 53.028 52.037 0.022 0.000 0.635 99 A CB -0.303 18.703 19.000 0.009 0.000 0.810 99 A HN 0.356 nan 8.150 nan 0.000 0.446 100 R N -0.352 120.170 120.500 0.037 0.000 2.055 100 R HA 0.076 4.747 4.340 0.551 0.000 0.226 100 R C 2.064 178.359 176.300 -0.009 0.000 1.135 100 R CA 1.199 57.305 56.100 0.010 0.000 0.959 100 R CB -0.785 29.518 30.300 0.005 0.000 0.854 100 R HN 0.532 nan 8.270 nan 0.000 0.431 101 I N 1.614 122.178 120.570 -0.009 0.000 2.151 101 I HA -0.330 4.170 4.170 0.551 0.000 0.243 101 I C 2.763 178.862 176.117 -0.030 0.000 1.080 101 I CA 1.490 62.764 61.300 -0.042 0.000 1.339 101 I CB -0.406 37.577 38.000 -0.028 0.000 1.039 101 I HN 0.222 nan 8.210 nan 0.000 0.409 102 K N 1.157 121.560 120.400 0.005 0.000 2.044 102 K HA -0.269 4.382 4.320 0.551 0.000 0.210 102 K C 2.234 178.840 176.600 0.010 0.000 1.049 102 K CA 2.305 58.604 56.287 0.020 0.000 0.927 102 K CB -0.133 32.382 32.500 0.026 0.000 0.713 102 K HN 0.405 nan 8.250 nan 0.000 0.443 103 E N 1.197 121.393 120.200 -0.007 0.000 2.017 103 E HA -0.255 4.426 4.350 0.551 0.000 0.193 103 E C 1.874 178.468 176.600 -0.010 0.000 0.997 103 E CA 1.775 58.162 56.400 -0.022 0.000 0.804 103 E CB -0.880 28.802 29.700 -0.030 0.000 0.757 103 E HN 0.712 nan 8.360 nan 0.000 0.448 104 Q N 0.002 119.805 119.800 0.006 0.000 2.096 104 Q HA -0.049 4.622 4.340 0.551 0.000 0.204 104 Q C 2.546 178.644 176.000 0.163 0.000 0.982 104 Q CA 1.480 57.320 55.803 0.062 0.000 0.850 104 Q CB -0.379 28.416 28.738 0.095 0.000 0.901 104 Q HN 0.511 nan 8.270 nan 0.000 0.422 105 L N 0.574 121.854 121.223 0.096 0.000 1.971 105 L HA -0.206 4.465 4.340 0.551 0.000 0.215 105 L C 2.514 179.540 176.870 0.260 0.000 1.072 105 L CA 1.497 56.414 54.840 0.130 0.000 0.758 105 L CB -1.063 40.967 42.059 -0.048 0.000 0.889 105 L HN 0.416 nan 8.230 nan 0.000 0.433 106 G N -0.603 108.325 108.800 0.214 0.000 2.532 106 G HA2 -0.286 4.004 3.960 0.551 0.000 0.222 106 G HA3 -0.286 4.004 3.960 0.551 0.000 0.222 106 G C 1.633 176.664 174.900 0.218 0.000 1.102 106 G CA 0.852 46.146 45.100 0.324 0.000 0.742 106 G HN 0.381 nan 8.290 nan 0.000 0.577 107 R N -0.649 119.820 120.500 -0.052 0.000 2.092 107 R HA 0.026 4.697 4.340 0.551 0.000 0.231 107 R C 2.106 178.187 176.300 -0.364 0.000 1.119 107 R CA 1.224 57.130 56.100 -0.323 0.000 0.970 107 R CB -0.407 29.427 30.300 -0.776 0.000 0.864 107 R HN 0.485 nan 8.270 nan 0.000 0.440 108 F N 0.738 120.730 119.950 0.071 0.000 2.615 108 F HA 0.134 4.992 4.527 0.551 0.000 0.297 108 F C 0.984 176.816 175.800 0.053 0.000 1.124 108 F CA 0.201 58.240 58.000 0.065 0.000 1.451 108 F CB -0.013 39.033 39.000 0.077 0.000 1.103 108 F HN -0.151 nan 8.300 nan 0.000 0.569 109 L N -0.113 121.216 121.223 0.177 0.000 2.352 109 L HA 0.370 5.040 4.340 0.551 0.000 0.269 109 L C -0.694 176.148 176.870 -0.047 0.000 1.034 109 L CA -0.997 53.840 54.840 -0.006 0.000 0.806 109 L CB 1.140 43.088 42.059 -0.185 0.000 1.244 109 L HN -0.237 nan 8.230 nan 0.000 0.447 110 D N -0.082 120.234 120.400 -0.140 0.000 2.373 110 D HA 0.279 5.250 4.640 0.551 0.000 0.227 110 D C 0.011 176.216 176.300 -0.158 0.000 1.091 110 D CA -0.130 53.835 54.000 -0.059 0.000 0.840 110 D CB 0.739 41.524 40.800 -0.026 0.000 1.060 110 D HN 0.241 nan 8.370 nan 0.000 0.502 111 F N 1.791 121.755 119.950 0.024 0.000 2.746 111 F HA 0.217 5.074 4.527 0.550 0.000 0.297 111 F C 2.436 178.247 175.800 0.017 0.000 1.113 111 F CA 0.460 58.475 58.000 0.024 0.000 1.367 111 F CB 0.222 39.234 39.000 0.020 0.000 1.111 111 F HN 0.506 nan 8.300 nan 0.000 0.590 112 E N 1.205 121.501 120.200 0.160 0.000 2.415 112 E HA 0.462 5.142 4.350 0.551 0.000 0.197 112 E C 1.203 177.837 176.600 0.055 0.000 1.007 112 E CA 0.452 56.909 56.400 0.094 0.000 0.890 112 E CB -0.554 29.189 29.700 0.070 0.000 0.891 112 E HN 0.253 nan 8.360 nan 0.000 0.496 113 A N 1.270 124.113 122.820 0.038 0.000 2.555 113 A HA 0.365 5.015 4.320 0.551 0.000 0.233 113 A C 0.064 177.661 177.584 0.021 0.000 1.060 113 A CA 0.660 52.708 52.037 0.018 0.000 0.759 113 A CB 0.013 19.015 19.000 0.003 0.000 0.995 113 A HN 0.388 nan 8.150 nan 0.000 0.506 114 D N 0.473 120.882 120.400 0.015 0.000 2.303 114 D HA 0.507 5.477 4.640 0.551 0.000 0.236 114 D C 0.912 177.218 176.300 0.010 0.000 1.068 114 D CA 0.810 54.820 54.000 0.016 0.000 0.830 114 D CB 0.627 41.436 40.800 0.015 0.000 1.109 114 D HN 1.071 nan 8.370 nan 0.000 0.496 115 G N 4.168 112.976 108.800 0.013 0.000 2.339 115 G HA2 -0.235 4.056 3.960 0.551 0.000 0.209 115 G HA3 -0.235 4.056 3.960 0.551 0.000 0.209 115 G C 0.341 175.248 174.900 0.012 0.000 1.015 115 G CA 0.137 45.243 45.100 0.010 0.000 0.635 115 G HN 0.865 nan 8.290 nan 0.000 0.499 116 N N 0.406 119.111 118.700 0.009 0.000 2.598 116 N HA 0.281 5.351 4.740 0.551 0.000 0.295 116 N C -3.150 172.357 175.510 -0.005 0.000 1.729 116 N CA -0.805 52.252 53.050 0.012 0.000 0.877 116 N CB 1.541 40.036 38.487 0.014 0.000 1.405 116 N HN 0.384 nan 8.380 nan 0.000 0.491 117 P HA 0.287 nan 4.420 nan 0.000 0.277 117 P C 0.188 177.421 177.300 -0.111 0.000 1.240 117 P CA -0.107 62.961 63.100 -0.053 0.000 0.798 117 P CB 1.301 33.013 31.700 0.020 0.000 0.979 118 A N 3.110 125.731 122.820 -0.331 0.000 2.325 118 A HA 0.323 4.974 4.320 0.551 0.000 0.260 118 A C 0.319 177.824 177.584 -0.132 0.000 1.133 118 A CA 0.334 52.150 52.037 -0.369 0.000 0.801 118 A CB -0.040 18.449 19.000 -0.851 0.000 1.092 118 A HN 0.553 nan 8.150 nan 0.000 0.504 119 K N -0.533 119.877 120.400 0.016 0.000 2.527 119 K HA 0.538 5.189 4.320 0.551 0.000 0.260 119 K C -1.779 174.961 176.600 0.233 0.000 0.937 119 K CA -0.346 56.057 56.287 0.193 0.000 0.826 119 K CB 1.986 34.566 32.500 0.133 0.000 1.359 119 K HN 0.597 nan 8.250 nan 0.000 0.434 120 I N 2.847 123.593 120.570 0.294 0.000 2.436 120 I HA 0.376 4.876 4.170 0.551 0.000 0.289 120 I C -0.307 175.930 176.117 0.201 0.000 1.010 120 I CA -0.680 60.773 61.300 0.255 0.000 1.098 120 I CB 1.812 39.969 38.000 0.263 0.000 1.266 120 I HN 0.326 nan 8.210 nan 0.000 0.434 121 K N 4.064 124.582 120.400 0.197 0.000 2.400 121 K HA 0.466 5.117 4.320 0.551 0.000 0.246 121 K C -0.897 175.785 176.600 0.136 0.000 0.995 121 K CA -1.056 55.348 56.287 0.195 0.000 0.840 121 K CB 2.447 35.103 32.500 0.260 0.000 1.293 121 K HN 0.356 nan 8.250 nan 0.000 0.445 122 N N 1.714 120.441 118.700 0.045 0.000 2.491 122 N HA 0.047 5.118 4.740 0.551 0.000 0.274 122 N C -0.051 175.145 175.510 -0.524 0.000 1.023 122 N CA -0.293 52.693 53.050 -0.106 0.000 0.902 122 N CB 1.014 39.476 38.487 -0.043 0.000 1.267 122 N HN 0.611 nan 8.380 nan 0.000 0.503 123 N N 2.990 121.274 118.700 -0.693 0.000 2.585 123 N HA -0.194 4.876 4.740 0.551 0.000 0.188 123 N C 1.211 176.150 175.510 -0.952 0.000 1.102 123 N CA 0.857 53.066 53.050 -1.402 0.000 0.920 123 N CB -0.441 37.621 38.487 -0.709 0.000 0.963 123 N HN 0.578 nan 8.380 nan 0.000 0.447 124 Y N 1.350 121.326 120.300 -0.540 0.000 2.224 124 Y HA -0.163 4.718 4.550 0.551 0.000 0.289 124 Y C 1.197 176.913 175.900 -0.307 0.000 1.146 124 Y CA 1.756 59.659 58.100 -0.328 0.000 1.182 124 Y CB -0.163 38.189 38.460 -0.180 0.000 0.983 124 Y HN 0.023 nan 8.280 nan 0.000 0.524 125 D N -0.822 119.451 120.400 -0.212 0.000 2.182 125 D HA -0.214 4.757 4.640 0.551 0.000 0.201 125 D C 1.482 177.783 176.300 0.000 0.000 0.986 125 D CA 1.838 55.807 54.000 -0.053 0.000 0.847 125 D CB -0.690 40.163 40.800 0.089 0.000 0.942 125 D HN 0.782 nan 8.370 nan 0.000 0.467 126 W N -0.473 120.827 121.300 -0.000 0.000 2.868 126 W HA 0.430 5.418 4.660 0.546 0.000 0.320 126 W C 1.461 178.023 176.519 0.072 0.000 1.076 126 W CA -0.368 57.000 57.345 0.039 0.000 1.576 126 W CB -0.469 29.014 29.460 0.039 0.000 1.030 126 W HN -0.209 nan 8.180 nan 0.000 0.558 127 I N 1.373 121.783 120.570 -0.267 0.000 2.628 127 I HA 0.159 4.660 4.170 0.551 0.000 0.255 127 I C 2.689 178.591 176.117 -0.357 0.000 1.119 127 I CA 1.088 62.271 61.300 -0.195 0.000 1.448 127 I CB -1.008 36.850 38.000 -0.236 0.000 1.133 127 I HN 0.150 nan 8.210 nan 0.000 0.438 128 G N 3.321 111.708 108.800 -0.689 0.000 2.681 128 G HA2 -0.236 4.055 3.960 0.551 0.000 0.220 128 G HA3 -0.236 4.055 3.960 0.551 0.000 0.220 128 G C -0.614 174.028 174.900 -0.430 0.000 1.210 128 G CA 1.141 45.612 45.100 -1.048 0.000 0.783 128 G HN 0.337 nan 8.290 nan 0.000 0.609 129 P HA 0.307 nan 4.420 nan 0.000 0.254 129 P C -0.278 176.997 177.300 -0.042 0.000 1.494 129 P CA -0.299 62.745 63.100 -0.095 0.000 0.961 129 P CB -0.039 31.642 31.700 -0.032 0.000 1.493 130 L N 1.496 122.686 121.223 -0.055 0.000 2.289 130 L HA 0.398 5.069 4.340 0.551 0.000 0.285 130 L C 0.003 176.850 176.870 -0.039 0.000 1.049 130 L CA -0.635 54.196 54.840 -0.015 0.000 0.804 130 L CB 0.835 42.889 42.059 -0.009 0.000 1.195 130 L HN -0.104 nan 8.230 nan 0.000 0.428 131 D N 3.708 124.107 120.400 -0.002 0.000 2.304 131 D HA -0.014 4.956 4.640 0.551 0.000 0.247 131 D C 1.156 177.482 176.300 0.043 0.000 1.089 131 D CA -0.392 53.613 54.000 0.008 0.000 0.910 131 D CB 1.912 42.722 40.800 0.017 0.000 1.199 131 D HN 0.476 nan 8.370 nan 0.000 0.426 132 V N 3.452 123.392 119.914 0.044 0.000 2.250 132 V HA -0.321 4.130 4.120 0.551 0.000 0.250 132 V C 2.325 178.514 176.094 0.158 0.000 1.060 132 V CA 1.677 64.039 62.300 0.103 0.000 1.030 132 V CB -0.591 31.281 31.823 0.082 0.000 0.643 132 V HN 0.676 nan 8.190 nan 0.000 0.445 133 I N -0.403 120.222 120.570 0.091 0.000 2.151 133 I HA -0.294 4.206 4.170 0.551 0.000 0.243 133 I C 2.510 178.661 176.117 0.056 0.000 1.080 133 I CA 2.448 63.787 61.300 0.065 0.000 1.339 133 I CB -0.784 37.238 38.000 0.038 0.000 1.039 133 I HN 0.402 nan 8.210 nan 0.000 0.409 134 T N 0.727 115.317 114.554 0.060 0.000 2.777 134 T HA -0.203 4.477 4.350 0.551 0.000 0.266 134 T C 1.613 176.341 174.700 0.047 0.000 1.040 134 T CA 1.462 63.587 62.100 0.042 0.000 1.141 134 T CB -0.414 68.480 68.868 0.042 0.000 0.868 134 T HN 0.316 nan 8.240 nan 0.000 0.444 135 F N 1.987 121.889 119.950 -0.080 0.000 2.075 135 F HA -0.016 4.830 4.527 0.531 0.000 0.297 135 F C 1.887 177.659 175.800 -0.048 0.000 1.113 135 F CA 1.222 59.153 58.000 -0.115 0.000 1.218 135 F CB -0.575 38.351 39.000 -0.125 0.000 0.984 135 F HN 0.032 nan 8.300 nan 0.000 0.472 136 L N -0.097 121.086 121.223 -0.066 0.000 2.083 136 L HA -0.179 4.492 4.340 0.551 0.000 0.209 136 L C 2.614 179.386 176.870 -0.164 0.000 1.083 136 L CA 1.463 56.208 54.840 -0.158 0.000 0.752 136 L CB -0.687 41.396 42.059 0.040 0.000 0.899 136 L HN 0.121 nan 8.230 nan 0.000 0.433 137 R N -0.418 120.017 120.500 -0.108 0.000 2.066 137 R HA -0.065 4.605 4.340 0.551 0.000 0.224 137 R C 1.946 178.160 176.300 -0.143 0.000 1.122 137 R CA 1.079 57.114 56.100 -0.108 0.000 0.974 137 R CB -0.141 30.122 30.300 -0.061 0.000 0.871 137 R HN 0.217 nan 8.270 nan 0.000 0.435 138 D N -0.265 120.071 120.400 -0.107 0.000 2.123 138 D HA -0.077 4.894 4.640 0.551 0.000 0.200 138 D C 1.806 178.090 176.300 -0.027 0.000 0.976 138 D CA 1.119 55.087 54.000 -0.054 0.000 0.831 138 D CB 0.234 41.029 40.800 -0.009 0.000 0.974 138 D HN 0.004 nan 8.370 nan 0.000 0.469 139 V N -0.191 119.634 119.914 -0.148 0.000 2.627 139 V HA 0.160 4.610 4.120 0.551 0.000 0.239 139 V C 2.437 178.482 176.094 -0.082 0.000 1.077 139 V CA 1.219 63.465 62.300 -0.090 0.000 1.103 139 V CB -0.713 30.938 31.823 -0.287 0.000 0.802 139 V HN 0.151 nan 8.190 nan 0.000 0.482 140 G N 0.304 108.903 108.800 -0.336 0.000 2.440 140 G HA2 -0.325 3.966 3.960 0.551 0.000 0.218 140 G HA3 -0.325 3.966 3.960 0.551 0.000 0.218 140 G C 1.558 176.416 174.900 -0.070 0.000 1.154 140 G CA 1.333 46.333 45.100 -0.167 0.000 0.767 140 G HN 0.374 nan 8.290 nan 0.000 0.552 141 K N 0.407 120.683 120.400 -0.207 0.000 2.127 141 K HA -0.145 4.506 4.320 0.551 0.000 0.208 141 K C 2.132 178.513 176.600 -0.365 0.000 1.047 141 K CA 1.135 57.243 56.287 -0.299 0.000 0.927 141 K CB -0.439 31.817 32.500 -0.406 0.000 0.716 141 K HN 0.454 nan 8.250 nan 0.000 0.450 142 H N -1.637 117.318 119.070 -0.191 0.000 2.546 142 H HA 0.027 4.912 4.556 0.549 0.000 0.277 142 H C -0.204 174.748 175.328 -0.627 0.000 1.004 142 H CA 0.576 56.360 56.048 -0.439 0.000 1.231 142 H CB -0.043 29.335 29.762 -0.640 0.000 1.382 142 H HN 0.027 nan 8.280 nan 0.000 0.580 143 F N 0.829 120.755 119.950 -0.040 0.000 2.493 143 F HA 0.226 5.086 4.527 0.555 0.000 0.329 143 F C 0.521 176.332 175.800 0.019 0.000 1.126 143 F CA -1.081 56.896 58.000 -0.039 0.000 0.937 143 F CB 1.389 40.387 39.000 -0.003 0.000 1.146 143 F HN -0.188 nan 8.300 nan 0.000 0.442 144 S N 1.459 117.283 115.700 0.208 0.000 2.601 144 S HA 0.284 5.084 4.470 0.551 0.000 0.271 144 S C 0.805 175.578 174.600 0.288 0.000 1.305 144 S CA -0.799 57.519 58.200 0.197 0.000 1.022 144 S CB 1.634 64.920 63.200 0.143 0.000 0.940 144 S HN 0.464 nan 8.310 nan 0.000 0.525 145 V N 2.684 122.753 119.914 0.259 0.000 2.490 145 V HA -0.157 4.293 4.120 0.551 0.000 0.250 145 V C 2.989 179.264 176.094 0.302 0.000 1.061 145 V CA 2.508 64.998 62.300 0.317 0.000 1.064 145 V CB -1.913 30.067 31.823 0.261 0.000 0.670 145 V HN 1.003 nan 8.190 nan 0.000 0.461 146 N N -1.648 117.194 118.700 0.236 0.000 2.446 146 N HA -0.179 4.891 4.740 0.551 0.000 0.179 146 N C 1.773 177.410 175.510 0.212 0.000 1.054 146 N CA 1.062 54.226 53.050 0.190 0.000 0.905 146 N CB -0.435 38.138 38.487 0.143 0.000 0.973 146 N HN 0.691 nan 8.380 nan 0.000 0.448 147 Y N 0.371 120.752 120.300 0.135 0.000 2.231 147 Y HA 0.137 5.008 4.550 0.535 0.000 0.294 147 Y C 2.387 178.362 175.900 0.126 0.000 1.120 147 Y CA 1.434 59.610 58.100 0.128 0.000 1.141 147 Y CB -0.098 38.456 38.460 0.156 0.000 1.022 147 Y HN 0.246 nan 8.280 nan 0.000 0.523 148 M N -0.661 119.066 119.600 0.212 0.000 2.117 148 M HA -0.224 4.586 4.480 0.551 0.000 0.262 148 M C 1.966 178.334 176.300 0.113 0.000 1.065 148 M CA 1.504 56.837 55.300 0.055 0.000 1.114 148 M CB -0.395 32.235 32.600 0.050 0.000 1.361 148 M HN 0.278 nan 8.290 nan 0.000 0.408 149 M N 0.258 120.001 119.600 0.238 0.000 2.213 149 M HA -0.053 4.757 4.480 0.551 0.000 0.263 149 M C 2.293 178.655 176.300 0.102 0.000 1.062 149 M CA 1.363 56.798 55.300 0.226 0.000 1.105 149 M CB -1.432 31.273 32.600 0.175 0.000 1.385 149 M HN 0.332 nan 8.290 nan 0.000 0.417 150 A N -0.273 122.569 122.820 0.038 0.000 2.206 150 A HA -0.026 4.624 4.320 0.551 0.000 0.211 150 A C 0.960 178.524 177.584 -0.034 0.000 1.158 150 A CA 0.374 52.411 52.037 -0.001 0.000 0.761 150 A CB -0.279 18.711 19.000 -0.017 0.000 0.801 150 A HN 0.189 nan 8.150 nan 0.000 0.473 151 K N 0.626 120.988 120.400 -0.062 0.000 2.401 151 K HA 0.050 4.700 4.320 0.551 0.000 0.278 151 K C 0.892 177.497 176.600 0.009 0.000 1.018 151 K CA 0.052 56.304 56.287 -0.058 0.000 0.981 151 K CB 0.970 33.419 32.500 -0.084 0.000 0.933 151 K HN 0.375 nan 8.250 nan 0.000 0.477 152 E N 2.436 122.651 120.200 0.026 0.000 2.070 152 E HA -0.232 4.448 4.350 0.551 0.000 0.197 152 E C 1.333 177.955 176.600 0.036 0.000 1.004 152 E CA 2.430 58.853 56.400 0.038 0.000 0.805 152 E CB -0.051 29.682 29.700 0.055 0.000 0.744 152 E HN 0.631 nan 8.360 nan 0.000 0.451 153 S N -0.810 114.910 115.700 0.034 0.000 2.383 153 S HA -0.176 4.624 4.470 0.551 0.000 0.229 153 S C 2.070 176.700 174.600 0.049 0.000 1.030 153 S CA 1.472 59.690 58.200 0.030 0.000 1.002 153 S CB -0.615 62.596 63.200 0.018 0.000 0.829 153 S HN 0.147 nan 8.310 nan 0.000 0.467 154 V N 1.863 121.819 119.914 0.070 0.000 2.326 154 V HA -0.048 4.402 4.120 0.551 0.000 0.237 154 V C 2.743 178.895 176.094 0.096 0.000 1.044 154 V CA 1.342 63.720 62.300 0.131 0.000 1.035 154 V CB -1.125 30.834 31.823 0.226 0.000 0.675 154 V HN 0.433 nan 8.190 nan 0.000 0.470 155 Q N 0.605 120.452 119.800 0.078 0.000 2.182 155 Q HA -0.337 4.333 4.340 0.551 0.000 0.213 155 Q C 2.283 178.308 176.000 0.042 0.000 1.000 155 Q CA 2.589 58.425 55.803 0.054 0.000 0.889 155 Q CB -0.364 28.400 28.738 0.042 0.000 0.932 155 Q HN 0.677 nan 8.270 nan 0.000 0.415 156 S N -0.825 114.898 115.700 0.039 0.000 2.500 156 S HA -0.092 4.709 4.470 0.551 0.000 0.239 156 S C 1.388 176.006 174.600 0.030 0.000 0.989 156 S CA 0.716 58.934 58.200 0.030 0.000 0.951 156 S CB 0.058 63.274 63.200 0.027 0.000 0.759 156 S HN 0.328 nan 8.310 nan 0.000 0.523 157 R N -0.777 119.746 120.500 0.039 0.000 2.517 157 R HA 0.337 5.008 4.340 0.551 0.000 0.265 157 R C 2.242 178.561 176.300 0.031 0.000 0.921 157 R CA 0.859 56.981 56.100 0.037 0.000 1.054 157 R CB -0.947 29.383 30.300 0.050 0.000 1.340 157 R HN 0.494 nan 8.270 nan 0.000 0.551 158 I N 1.419 122.005 120.570 0.026 0.000 2.335 158 I HA -0.196 4.304 4.170 0.551 0.000 0.251 158 I C 2.196 178.315 176.117 0.004 0.000 1.129 158 I CA 2.760 64.065 61.300 0.008 0.000 1.402 158 I CB -1.173 36.827 38.000 0.000 0.000 1.069 158 I HN 0.381 nan 8.210 nan 0.000 0.424 159 E N -0.033 120.172 120.200 0.009 0.000 2.166 159 E HA 0.076 4.756 4.350 0.551 0.000 0.192 159 E C 2.313 178.919 176.600 0.010 0.000 0.967 159 E CA 1.577 57.982 56.400 0.007 0.000 0.840 159 E CB -1.564 28.141 29.700 0.007 0.000 0.795 159 E HN 0.879 nan 8.360 nan 0.000 0.470 160 T N -0.349 114.213 114.554 0.014 0.000 2.684 160 T HA 0.364 5.045 4.350 0.551 0.000 0.267 160 T C 1.667 176.378 174.700 0.018 0.000 1.036 160 T CA 2.506 64.615 62.100 0.016 0.000 1.148 160 T CB -0.530 68.349 68.868 0.019 0.000 0.863 160 T HN 1.679 nan 8.240 nan 0.000 0.436 161 G N -0.742 108.069 108.800 0.019 0.000 2.640 161 G HA2 0.301 4.591 3.960 0.551 0.000 0.686 161 G HA3 0.301 4.591 3.960 0.551 0.000 0.686 161 G C -1.015 173.906 174.900 0.034 0.000 1.229 161 G CA -0.278 44.835 45.100 0.021 0.000 0.796 161 G HN 1.195 nan 8.290 nan 0.000 0.654 162 I N 1.143 121.736 120.570 0.039 0.000 2.685 162 I HA 0.575 5.075 4.170 0.551 0.000 0.289 162 I C 0.573 176.745 176.117 0.091 0.000 1.292 162 I CA -0.263 61.079 61.300 0.069 0.000 1.050 162 I CB 1.874 39.928 38.000 0.091 0.000 1.301 162 I HN 1.309 nan 8.210 nan 0.000 0.425 163 S N 5.404 121.170 115.700 0.109 0.000 2.573 163 S HA 0.062 4.862 4.470 0.551 0.000 0.277 163 S C 0.896 175.632 174.600 0.228 0.000 1.346 163 S CA -0.128 58.160 58.200 0.146 0.000 1.034 163 S CB 0.673 63.948 63.200 0.126 0.000 0.879 163 S HN 0.706 nan 8.310 nan 0.000 0.528 164 F N 2.359 122.379 119.950 0.117 0.000 2.134 164 F HA -0.071 4.634 4.527 0.296 0.000 0.299 164 F C 2.352 178.291 175.800 0.231 0.000 1.097 164 F CA 2.070 60.188 58.000 0.196 0.000 1.264 164 F CB -1.136 37.951 39.000 0.145 0.000 1.001 164 F HN 0.719 nan 8.300 nan 0.000 0.479 165 T N 0.473 115.123 114.554 0.160 0.000 2.592 165 T HA -0.312 4.369 4.350 0.551 0.000 0.267 165 T C 1.717 176.429 174.700 0.020 0.000 1.060 165 T CA 2.230 64.361 62.100 0.051 0.000 1.167 165 T CB -0.538 68.392 68.868 0.103 0.000 0.863 165 T HN 0.438 nan 8.240 nan 0.000 0.431 166 E N -0.149 120.101 120.200 0.084 0.000 2.106 166 E HA -0.071 4.609 4.350 0.551 0.000 0.192 166 E C 1.915 178.571 176.600 0.093 0.000 0.984 166 E CA 0.712 57.164 56.400 0.088 0.000 0.806 166 E CB -0.272 29.472 29.700 0.073 0.000 0.750 166 E HN 0.458 nan 8.360 nan 0.000 0.458 167 F N 1.346 121.263 119.950 -0.054 0.000 2.154 167 F HA -0.212 4.498 4.527 0.306 0.000 0.301 167 F C 2.103 177.821 175.800 -0.138 0.000 1.087 167 F CA 1.382 59.337 58.000 -0.075 0.000 1.274 167 F CB -0.024 38.955 39.000 -0.036 0.000 1.009 167 F HN -0.161 nan 8.300 nan 0.000 0.485 168 S N -1.152 114.319 115.700 -0.382 0.000 2.528 168 S HA -0.078 4.722 4.470 0.551 0.000 0.219 168 S C 1.518 176.009 174.600 -0.182 0.000 0.985 168 S CA 0.183 58.148 58.200 -0.391 0.000 0.914 168 S CB -0.654 62.292 63.200 -0.423 0.000 0.776 168 S HN 0.597 nan 8.310 nan 0.000 0.526 169 Y N 3.583 123.768 120.300 -0.192 0.000 2.062 169 Y HA -0.378 4.495 4.550 0.539 0.000 0.276 169 Y C 2.267 178.107 175.900 -0.099 0.000 1.189 169 Y CA 2.362 60.396 58.100 -0.110 0.000 1.130 169 Y CB -0.540 37.880 38.460 -0.066 0.000 0.959 169 Y HN 0.378 nan 8.280 nan 0.000 0.499 170 M N -0.834 118.774 119.600 0.013 0.000 2.192 170 M HA -0.277 4.533 4.480 0.551 0.000 0.259 170 M C 1.651 177.835 176.300 -0.192 0.000 1.071 170 M CA 2.133 57.389 55.300 -0.074 0.000 1.082 170 M CB -0.391 32.136 32.600 -0.121 0.000 1.373 170 M HN 0.289 nan 8.290 nan 0.000 0.408 171 M N 0.792 120.256 119.600 -0.227 0.000 2.175 171 M HA -0.064 4.747 4.480 0.551 0.000 0.264 171 M C 2.181 178.533 176.300 0.087 0.000 1.063 171 M CA 1.422 56.627 55.300 -0.159 0.000 1.119 171 M CB -1.074 31.533 32.600 0.011 0.000 1.377 171 M HN 0.485 nan 8.290 nan 0.000 0.415 172 L N -0.513 120.714 121.223 0.006 0.000 1.988 172 L HA -0.235 4.435 4.340 0.551 0.000 0.207 172 L C 2.630 179.562 176.870 0.103 0.000 1.071 172 L CA 1.490 56.345 54.840 0.025 0.000 0.744 172 L CB -0.955 40.948 42.059 -0.261 0.000 0.893 172 L HN 0.307 nan 8.230 nan 0.000 0.433 173 Q N 0.187 119.952 119.800 -0.058 0.000 2.062 173 Q HA -0.276 4.395 4.340 0.551 0.000 0.209 173 Q C 2.207 178.310 176.000 0.172 0.000 0.996 173 Q CA 2.529 58.350 55.803 0.031 0.000 0.859 173 Q CB -0.187 28.530 28.738 -0.035 0.000 0.920 173 Q HN 0.477 nan 8.270 nan 0.000 0.415 174 A N -0.052 122.847 122.820 0.132 0.000 1.859 174 A HA -0.279 4.372 4.320 0.551 0.000 0.218 174 A C 2.011 179.769 177.584 0.290 0.000 1.209 174 A CA 1.850 54.005 52.037 0.196 0.000 0.639 174 A CB -1.547 17.503 19.000 0.084 0.000 0.835 174 A HN 0.722 nan 8.150 nan 0.000 0.450 175 Y N 1.227 121.633 120.300 0.176 0.000 2.207 175 Y HA -0.231 4.651 4.550 0.553 0.000 0.287 175 Y C 2.004 178.024 175.900 0.200 0.000 1.156 175 Y CA 1.805 60.021 58.100 0.193 0.000 1.182 175 Y CB -0.482 38.130 38.460 0.254 0.000 0.979 175 Y HN 0.409 nan 8.280 nan 0.000 0.521 176 D N -0.445 120.084 120.400 0.214 0.000 2.092 176 D HA -0.232 4.739 4.640 0.551 0.000 0.193 176 D C 2.122 178.423 176.300 0.001 0.000 0.994 176 D CA 1.459 55.556 54.000 0.161 0.000 0.828 176 D CB -0.839 40.122 40.800 0.268 0.000 0.963 176 D HN 0.331 nan 8.370 nan 0.000 0.450 177 F N 1.244 121.204 119.950 0.016 0.000 2.202 177 F HA -0.152 4.704 4.527 0.547 0.000 0.301 177 F C 2.099 177.862 175.800 -0.061 0.000 1.082 177 F CA 0.620 58.661 58.000 0.069 0.000 1.313 177 F CB -0.726 38.393 39.000 0.198 0.000 1.024 177 F HN -0.050 nan 8.300 nan 0.000 0.495 178 L N 0.505 121.713 121.223 -0.026 0.000 2.072 178 L HA -0.095 4.575 4.340 0.551 0.000 0.205 178 L C 2.533 179.273 176.870 -0.217 0.000 1.079 178 L CA 1.606 56.353 54.840 -0.155 0.000 0.752 178 L CB -0.752 41.235 42.059 -0.119 0.000 0.906 178 L HN -0.111 nan 8.230 nan 0.000 0.436 179 R N -0.370 119.832 120.500 -0.497 0.000 2.075 179 R HA -0.060 4.610 4.340 0.551 0.000 0.232 179 R C 2.282 178.266 176.300 -0.527 0.000 1.126 179 R CA 1.694 57.380 56.100 -0.691 0.000 0.963 179 R CB -0.704 28.778 30.300 -1.363 0.000 0.858 179 R HN 0.431 nan 8.270 nan 0.000 0.435 180 L N -0.659 120.293 121.223 -0.452 0.000 2.093 180 L HA -0.202 4.469 4.340 0.551 0.000 0.208 180 L C 2.396 179.224 176.870 -0.070 0.000 1.085 180 L CA 1.198 55.870 54.840 -0.280 0.000 0.755 180 L CB -0.527 41.317 42.059 -0.359 0.000 0.904 180 L HN 0.166 nan 8.230 nan 0.000 0.435 181 Y N 0.921 121.161 120.300 -0.101 0.000 2.163 181 Y HA -0.228 4.654 4.550 0.553 0.000 0.288 181 Y C 2.466 178.291 175.900 -0.125 0.000 1.136 181 Y CA 1.693 59.744 58.100 -0.083 0.000 1.147 181 Y CB -0.007 38.343 38.460 -0.183 0.000 0.987 181 Y HN 0.137 nan 8.280 nan 0.000 0.509 182 E N -0.724 119.436 120.200 -0.067 0.000 2.031 182 E HA -0.197 4.483 4.350 0.551 0.000 0.193 182 E C 2.122 178.611 176.600 -0.185 0.000 0.994 182 E CA 2.090 58.410 56.400 -0.133 0.000 0.800 182 E CB -0.312 29.340 29.700 -0.080 0.000 0.752 182 E HN 0.583 nan 8.360 nan 0.000 0.447 183 T N -1.530 112.906 114.554 -0.198 0.000 3.088 183 T HA 0.038 4.718 4.350 0.551 0.000 0.259 183 T C 1.310 175.924 174.700 -0.143 0.000 1.122 183 T CA 0.537 62.533 62.100 -0.173 0.000 1.095 183 T CB 0.275 69.014 68.868 -0.215 0.000 0.930 183 T HN -0.081 nan 8.240 nan 0.000 0.508 184 E N 0.178 120.291 120.200 -0.146 0.000 2.641 184 E HA 0.278 4.958 4.350 0.551 0.000 0.224 184 E C 1.285 177.830 176.600 -0.091 0.000 0.951 184 E CA 0.403 56.746 56.400 -0.095 0.000 1.102 184 E CB 0.731 30.389 29.700 -0.070 0.000 1.091 184 E HN 0.571 nan 8.360 nan 0.000 0.507 185 G N 2.101 110.804 108.800 -0.162 0.000 2.198 185 G HA2 -0.323 3.967 3.960 0.551 0.000 0.260 185 G HA3 -0.323 3.967 3.960 0.551 0.000 0.260 185 G C 0.488 175.337 174.900 -0.084 0.000 1.025 185 G CA 0.471 45.458 45.100 -0.188 0.000 0.769 185 G HN 0.372 nan 8.290 nan 0.000 0.507 186 C N 0.760 120.057 119.300 -0.005 0.000 2.624 186 C HA 0.567 5.357 4.460 0.551 0.000 0.397 186 C C 1.858 177.057 174.990 0.349 0.000 1.331 186 C CA -0.124 58.998 59.018 0.174 0.000 1.716 186 C CB -0.355 27.527 27.740 0.236 0.000 2.452 186 C HN 0.560 nan 8.230 nan 0.000 0.586 187 R N 2.856 123.544 120.500 0.314 0.000 2.307 187 R HA 0.225 4.896 4.340 0.551 0.000 0.200 187 R C -0.441 176.128 176.300 0.449 0.000 0.893 187 R CA -0.142 56.191 56.100 0.388 0.000 1.042 187 R CB 0.251 30.726 30.300 0.292 0.000 1.059 187 R HN 0.555 nan 8.270 nan 0.000 0.530 188 L N 1.091 122.493 121.223 0.297 0.000 2.386 188 L HA 0.365 5.035 4.340 0.551 0.000 0.271 188 L C -1.199 175.562 176.870 -0.182 0.000 0.993 188 L CA -0.566 54.344 54.840 0.116 0.000 0.819 188 L CB 2.079 44.103 42.059 -0.058 0.000 1.294 188 L HN -0.121 nan 8.230 nan 0.000 0.414 189 Q N 5.062 124.603 119.800 -0.430 0.000 2.330 189 Q HA 0.678 5.348 4.340 0.551 0.000 0.269 189 Q C -1.304 174.412 176.000 -0.472 0.000 1.022 189 Q CA -0.671 54.640 55.803 -0.819 0.000 0.796 189 Q CB 1.887 29.911 28.738 -1.189 0.000 1.271 189 Q HN 0.781 nan 8.270 nan 0.000 0.450 190 I N -0.227 120.071 120.570 -0.454 0.000 3.023 190 I HA 1.024 5.525 4.170 0.551 0.000 0.312 190 I C -0.484 175.475 176.117 -0.263 0.000 1.056 190 I CA -0.738 60.403 61.300 -0.266 0.000 1.033 190 I CB 2.313 40.185 38.000 -0.213 0.000 1.233 190 I HN 0.708 nan 8.210 nan 0.000 0.462 191 G N 1.138 109.849 108.800 -0.148 0.000 2.451 191 G HA2 0.494 4.784 3.960 0.551 0.000 0.292 191 G HA3 0.494 4.784 3.960 0.551 0.000 0.292 191 G C -0.681 174.179 174.900 -0.066 0.000 1.427 191 G CA -0.338 44.675 45.100 -0.145 0.000 0.792 191 G HN 1.041 nan 8.290 nan 0.000 0.498 192 G N -0.480 108.285 108.800 -0.058 0.000 2.716 192 G HA2 0.401 4.691 3.960 0.551 0.000 0.251 192 G HA3 0.401 4.691 3.960 0.551 0.000 0.251 192 G C 1.327 176.226 174.900 -0.001 0.000 1.224 192 G CA 0.815 45.891 45.100 -0.040 0.000 0.891 192 G HN 1.002 nan 8.290 nan 0.000 0.561 193 S N 0.536 116.233 115.700 -0.005 0.000 2.359 193 S HA -0.174 4.626 4.470 0.551 0.000 0.224 193 S C 2.067 176.703 174.600 0.059 0.000 1.035 193 S CA 1.724 59.931 58.200 0.012 0.000 1.018 193 S CB -0.271 62.919 63.200 -0.016 0.000 0.876 193 S HN 0.859 nan 8.310 nan 0.000 0.448 194 D N 0.624 121.048 120.400 0.041 0.000 2.378 194 D HA -0.105 4.865 4.640 0.551 0.000 0.222 194 D C 1.323 177.663 176.300 0.068 0.000 0.980 194 D CA 0.613 54.642 54.000 0.048 0.000 0.907 194 D CB -0.254 40.557 40.800 0.018 0.000 0.899 194 D HN 0.243 nan 8.370 nan 0.000 0.527 195 Q N -0.924 118.922 119.800 0.078 0.000 2.319 195 Q HA 0.031 4.701 4.340 0.551 0.000 0.202 195 Q C 1.505 177.561 176.000 0.092 0.000 0.896 195 Q CA -0.242 55.596 55.803 0.058 0.000 0.942 195 Q CB -0.395 28.340 28.738 -0.004 0.000 1.083 195 Q HN 0.511 nan 8.270 nan 0.000 0.510 196 W N 1.507 122.793 121.300 -0.023 0.000 2.317 196 W HA -0.237 4.753 4.660 0.551 0.000 0.318 196 W C 1.612 178.139 176.519 0.013 0.000 1.227 196 W CA 2.251 59.593 57.345 -0.006 0.000 1.269 196 W CB -0.674 28.782 29.460 -0.007 0.000 1.155 196 W HN 0.225 nan 8.180 nan 0.000 0.484 197 G N 1.024 109.845 108.800 0.036 0.000 2.529 197 G HA2 -0.388 3.903 3.960 0.551 0.000 0.219 197 G HA3 -0.388 3.903 3.960 0.551 0.000 0.219 197 G C 1.309 176.161 174.900 -0.081 0.000 1.177 197 G CA 1.487 46.561 45.100 -0.043 0.000 0.773 197 G HN 0.277 nan 8.290 nan 0.000 0.573 198 N N 0.497 119.178 118.700 -0.031 0.000 2.309 198 N HA 0.001 5.072 4.740 0.551 0.000 0.182 198 N C 2.169 177.671 175.510 -0.013 0.000 1.018 198 N CA 0.586 53.638 53.050 0.004 0.000 0.876 198 N CB -0.156 38.373 38.487 0.070 0.000 0.972 198 N HN 0.414 nan 8.380 nan 0.000 0.434 199 I N 0.578 121.082 120.570 -0.110 0.000 2.193 199 I HA -0.211 4.290 4.170 0.551 0.000 0.240 199 I C 2.368 178.422 176.117 -0.106 0.000 1.084 199 I CA 1.460 62.680 61.300 -0.134 0.000 1.365 199 I CB -0.803 37.033 38.000 -0.274 0.000 1.064 199 I HN 0.233 nan 8.210 nan 0.000 0.410 200 T N -0.223 114.146 114.554 -0.308 0.000 2.788 200 T HA -0.135 4.545 4.350 0.551 0.000 0.268 200 T C 2.035 176.764 174.700 0.049 0.000 1.044 200 T CA 1.070 63.044 62.100 -0.211 0.000 1.139 200 T CB -0.536 68.140 68.868 -0.320 0.000 0.867 200 T HN 0.330 nan 8.240 nan 0.000 0.454 201 A N 1.893 124.782 122.820 0.115 0.000 1.917 201 A HA 0.128 4.779 4.320 0.551 0.000 0.219 201 A C 2.750 180.490 177.584 0.260 0.000 1.182 201 A CA 1.940 54.145 52.037 0.280 0.000 0.633 201 A CB -1.657 17.416 19.000 0.121 0.000 0.819 201 A HN 0.668 nan 8.150 nan 0.000 0.448 202 G N -0.866 108.047 108.800 0.189 0.000 2.448 202 G HA2 -0.022 4.268 3.960 0.551 0.000 0.218 202 G HA3 -0.022 4.268 3.960 0.551 0.000 0.218 202 G C 1.520 176.368 174.900 -0.087 0.000 1.135 202 G CA 0.835 46.047 45.100 0.188 0.000 0.784 202 G HN 0.430 nan 8.290 nan 0.000 0.543 203 L N -0.231 120.939 121.223 -0.088 0.000 2.109 203 L HA 0.033 4.704 4.340 0.551 0.000 0.207 203 L C 2.774 179.505 176.870 -0.231 0.000 1.086 203 L CA 0.987 55.678 54.840 -0.248 0.000 0.760 203 L CB -0.114 41.845 42.059 -0.166 0.000 0.910 203 L HN 0.152 nan 8.230 nan 0.000 0.437 204 E N 0.301 120.426 120.200 -0.125 0.000 2.077 204 E HA -0.238 4.443 4.350 0.551 0.000 0.193 204 E C 1.960 178.360 176.600 -0.333 0.000 0.989 204 E CA 1.115 57.387 56.400 -0.214 0.000 0.800 204 E CB -0.219 29.345 29.700 -0.228 0.000 0.746 204 E HN 0.223 nan 8.360 nan 0.000 0.452 205 L N 0.155 121.262 121.223 -0.195 0.000 2.093 205 L HA -0.045 4.625 4.340 0.551 0.000 0.208 205 L C 2.038 178.690 176.870 -0.363 0.000 1.085 205 L CA 1.496 56.186 54.840 -0.250 0.000 0.755 205 L CB -0.324 41.783 42.059 0.081 0.000 0.904 205 L HN 0.219 nan 8.230 nan 0.000 0.435 206 I N -0.879 119.444 120.570 -0.411 0.000 2.163 206 I HA -0.269 4.231 4.170 0.551 0.000 0.240 206 I C 2.701 178.534 176.117 -0.474 0.000 1.081 206 I CA 1.351 62.320 61.300 -0.553 0.000 1.353 206 I CB -0.431 37.056 38.000 -0.855 0.000 1.054 206 I HN 0.291 nan 8.210 nan 0.000 0.407 207 R N 1.932 122.183 120.500 -0.415 0.000 2.097 207 R HA -0.226 4.444 4.340 0.551 0.000 0.236 207 R C 2.185 178.290 176.300 -0.325 0.000 1.135 207 R CA 1.927 57.828 56.100 -0.331 0.000 0.934 207 R CB -0.203 29.931 30.300 -0.276 0.000 0.846 207 R HN 0.215 nan 8.270 nan 0.000 0.431 208 K N -0.834 119.332 120.400 -0.389 0.000 2.442 208 K HA -0.073 4.577 4.320 0.551 0.000 0.199 208 K C 1.334 177.618 176.600 -0.527 0.000 1.044 208 K CA 1.610 57.625 56.287 -0.454 0.000 0.941 208 K CB 0.197 32.340 32.500 -0.596 0.000 0.759 208 K HN 0.346 nan 8.250 nan 0.000 0.472 209 T N -0.262 114.015 114.554 -0.461 0.000 2.969 209 T HA 0.112 4.793 4.350 0.551 0.000 0.250 209 T C 1.258 175.829 174.700 -0.215 0.000 1.021 209 T CA 0.184 62.072 62.100 -0.353 0.000 1.003 209 T CB 0.413 69.091 68.868 -0.317 0.000 1.040 209 T HN 0.044 nan 8.240 nan 0.000 0.492 210 K N 0.517 120.783 120.400 -0.224 0.000 2.410 210 K HA 0.469 5.119 4.320 0.551 0.000 0.204 210 K C 1.226 177.741 176.600 -0.140 0.000 1.268 210 K CA 0.717 56.911 56.287 -0.154 0.000 0.896 210 K CB -0.132 32.275 32.500 -0.155 0.000 1.401 210 K HN 0.360 nan 8.250 nan 0.000 0.479 215 A N 0.021 122.528 122.820 -0.521 0.000 2.515 215 A HA 0.947 5.598 4.320 0.551 0.000 0.296 215 A C -1.235 175.906 177.584 -0.738 0.000 1.094 215 A CA -0.644 51.138 52.037 -0.425 0.000 0.718 215 A CB 1.089 19.928 19.000 -0.270 0.000 1.307 215 A HN 0.571 nan 8.150 nan 0.000 0.408 216 F N -0.285 119.761 119.950 0.161 0.000 2.631 216 F HA 0.782 5.640 4.527 0.552 0.000 0.328 216 F C 0.789 176.665 175.800 0.128 0.000 1.067 216 F CA -0.557 57.515 58.000 0.121 0.000 0.969 216 F CB 2.425 41.479 39.000 0.090 0.000 1.332 216 F HN 0.781 nan 8.300 nan 0.000 0.490 217 G N 0.960 109.922 108.800 0.271 0.000 2.662 217 G HA2 0.649 4.939 3.960 0.551 0.000 0.302 217 G HA3 0.649 4.939 3.960 0.551 0.000 0.302 217 G C -2.411 172.623 174.900 0.223 0.000 1.389 217 G CA -0.639 44.522 45.100 0.102 0.000 0.998 217 G HN 0.738 nan 8.290 nan 0.000 0.502 218 L N 2.115 123.431 121.223 0.155 0.000 2.436 218 L HA 0.829 5.500 4.340 0.551 0.000 0.268 218 L C -0.005 176.956 176.870 0.153 0.000 0.974 218 L CA -0.592 54.366 54.840 0.197 0.000 0.826 218 L CB 2.528 44.670 42.059 0.138 0.000 1.291 218 L HN 0.730 nan 8.230 nan 0.000 0.406 219 T N 2.426 117.095 114.554 0.193 0.000 2.885 219 T HA 0.629 5.310 4.350 0.551 0.000 0.285 219 T C -0.292 174.417 174.700 0.015 0.000 1.019 219 T CA -0.784 61.386 62.100 0.116 0.000 1.010 219 T CB 1.638 70.635 68.868 0.215 0.000 1.022 219 T HN 0.365 nan 8.240 nan 0.000 0.466 220 I N 3.460 124.009 120.570 -0.036 0.000 2.437 220 I HA 0.412 4.913 4.170 0.551 0.000 0.298 220 I C -2.026 174.015 176.117 -0.128 0.000 0.984 220 I CA -2.682 58.549 61.300 -0.115 0.000 1.214 220 I CB 2.022 39.942 38.000 -0.133 0.000 1.365 220 I HN 0.530 nan 8.210 nan 0.000 0.469 221 P HA 0.187 nan 4.420 nan 0.000 0.274 221 P C -0.657 176.565 177.300 -0.130 0.000 1.237 221 P CA -0.379 62.642 63.100 -0.131 0.000 0.793 221 P CB 1.221 32.844 31.700 -0.127 0.000 0.977 222 L N 1.164 122.351 121.223 -0.060 0.000 2.436 222 L HA 0.174 4.845 4.340 0.551 0.000 0.265 222 L C 0.479 177.352 176.870 0.005 0.000 1.168 222 L CA -0.958 53.869 54.840 -0.022 0.000 0.815 222 L CB 0.798 42.862 42.059 0.008 0.000 1.109 222 L HN 0.148 nan 8.230 nan 0.000 0.462 223 V N 1.806 121.734 119.914 0.022 0.000 2.479 223 V HA 0.174 4.625 4.120 0.551 0.000 0.281 223 V C 1.002 177.150 176.094 0.091 0.000 1.031 223 V CA -0.082 62.224 62.300 0.011 0.000 1.038 223 V CB 0.187 31.796 31.823 -0.358 0.000 0.981 223 V HN 0.957 nan 8.190 nan 0.000 0.478 224 T N 4.839 119.473 114.554 0.134 0.000 2.904 224 T HA 0.567 5.248 4.350 0.551 0.000 0.290 224 T C 0.070 174.852 174.700 0.137 0.000 1.018 224 T CA -0.422 61.743 62.100 0.108 0.000 1.075 224 T CB 0.434 69.333 68.868 0.051 0.000 0.986 224 T HN 0.628 nan 8.240 nan 0.000 0.523 225 K N 1.344 121.803 120.400 0.098 0.000 2.427 225 K HA 0.605 5.255 4.320 0.551 0.000 0.252 225 K C 0.772 177.373 176.600 0.001 0.000 0.931 225 K CA -0.867 55.463 56.287 0.073 0.000 0.793 225 K CB 2.160 34.731 32.500 0.118 0.000 1.211 225 K HN 0.564 nan 8.250 nan 0.000 0.426 226 A N 1.610 124.403 122.820 -0.044 0.000 2.067 226 A HA -0.129 4.521 4.320 0.551 0.000 0.217 226 A C 1.380 178.942 177.584 -0.037 0.000 1.156 226 A CA 1.579 53.583 52.037 -0.054 0.000 0.683 226 A CB -0.285 18.666 19.000 -0.082 0.000 0.808 226 A HN 0.846 nan 8.150 nan 0.000 0.455 227 D N -1.458 118.926 120.400 -0.027 0.000 2.347 227 D HA 0.172 5.143 4.640 0.551 0.000 0.213 227 D C 1.180 177.474 176.300 -0.010 0.000 0.985 227 D CA 0.930 54.917 54.000 -0.022 0.000 0.879 227 D CB -0.692 40.094 40.800 -0.023 0.000 0.919 227 D HN 0.756 nan 8.370 nan 0.000 0.526 228 G N 0.499 109.299 108.800 0.000 0.000 2.160 228 G HA2 -0.249 4.041 3.960 0.551 0.000 0.244 228 G HA3 -0.249 4.041 3.960 0.551 0.000 0.244 228 G C 0.395 175.303 174.900 0.012 0.000 1.022 228 G CA 0.774 45.878 45.100 0.006 0.000 0.741 228 G HN 0.815 nan 8.290 nan 0.000 0.508 229 T N -3.803 110.764 114.554 0.021 0.000 2.923 229 T HA 0.816 5.496 4.350 0.551 0.000 0.281 229 T C 0.215 174.941 174.700 0.043 0.000 0.995 229 T CA 0.470 62.581 62.100 0.018 0.000 0.985 229 T CB 1.725 70.595 68.868 0.003 0.000 1.114 229 T HN 1.337 nan 8.240 nan 0.000 0.548 230 K N 1.134 121.549 120.400 0.026 0.000 2.276 230 K HA 0.470 5.120 4.320 0.551 0.000 0.285 230 K C -0.349 176.285 176.600 0.057 0.000 1.062 230 K CA -0.853 55.459 56.287 0.042 0.000 0.918 230 K CB -0.488 32.010 32.500 -0.004 0.000 1.055 230 K HN 0.684 nan 8.250 nan 0.000 0.477 231 F N 2.151 122.103 119.950 0.003 0.000 2.602 231 F HA 0.349 5.206 4.527 0.550 0.000 0.367 231 F C 1.534 177.286 175.800 -0.079 0.000 1.126 231 F CA 1.582 59.595 58.000 0.021 0.000 1.321 231 F CB 0.504 39.560 39.000 0.094 0.000 1.094 231 F HN 1.010 nan 8.300 nan 0.000 0.594 232 G N 2.460 110.626 108.800 -1.056 0.000 2.212 232 G HA2 -0.276 4.014 3.960 0.551 0.000 0.266 232 G HA3 -0.276 4.014 3.960 0.551 0.000 0.266 232 G C 0.223 174.735 174.900 -0.648 0.000 0.978 232 G CA 0.377 44.799 45.100 -1.130 0.000 0.632 232 G HN 1.136 nan 8.290 nan 0.000 0.537 233 K N 1.008 121.173 120.400 -0.392 0.000 2.206 233 K HA 0.735 5.385 4.320 0.551 0.000 0.268 233 K C 0.542 177.024 176.600 -0.197 0.000 1.111 233 K CA 0.676 56.794 56.287 -0.283 0.000 0.955 233 K CB 0.298 32.681 32.500 -0.196 0.000 1.406 233 K HN 0.410 nan 8.250 nan 0.000 0.427 234 T N 1.213 115.636 114.554 -0.218 0.000 2.810 234 T HA 0.447 5.127 4.350 0.551 0.000 0.277 234 T C 1.932 176.566 174.700 -0.109 0.000 0.973 234 T CA 0.414 62.431 62.100 -0.137 0.000 0.949 234 T CB 1.219 70.003 68.868 -0.140 0.000 1.075 234 T HN 0.744 nan 8.240 nan 0.000 0.537 235 E N -0.242 119.912 120.200 -0.075 0.000 2.385 235 E HA 0.191 4.871 4.350 0.551 0.000 0.194 235 E C 2.221 178.795 176.600 -0.044 0.000 1.013 235 E CA 1.142 57.511 56.400 -0.053 0.000 0.866 235 E CB -1.051 28.625 29.700 -0.039 0.000 0.832 235 E HN 0.729 nan 8.360 nan 0.000 0.500 236 S N -0.521 115.148 115.700 -0.051 0.000 2.470 236 S HA 0.500 5.301 4.470 0.551 0.000 0.225 236 S C 1.556 176.131 174.600 -0.040 0.000 1.006 236 S CA 1.226 59.407 58.200 -0.032 0.000 0.934 236 S CB -0.008 63.177 63.200 -0.024 0.000 0.778 236 S HN 1.591 nan 8.310 nan 0.000 0.517 237 G N -0.647 108.097 108.800 -0.094 0.000 2.434 237 G HA2 0.128 4.418 3.960 0.551 0.000 0.671 237 G HA3 0.128 4.418 3.960 0.551 0.000 0.671 237 G C -0.290 174.447 174.900 -0.271 0.000 1.280 237 G CA -0.448 44.576 45.100 -0.126 0.000 0.975 237 G HN 0.566 nan 8.290 nan 0.000 0.510 238 T N 0.653 114.957 114.554 -0.416 0.000 2.923 238 T HA 0.254 4.935 4.350 0.551 0.000 0.320 238 T C 0.966 175.174 174.700 -0.819 0.000 1.074 238 T CA 0.554 62.164 62.100 -0.817 0.000 1.131 238 T CB 0.103 68.119 68.868 -1.420 0.000 1.058 238 T HN 0.535 nan 8.240 nan 0.000 0.535 239 I N 3.147 123.202 120.570 -0.858 0.000 2.347 239 I HA 0.220 4.721 4.170 0.551 0.000 0.283 239 I C 0.061 175.946 176.117 -0.386 0.000 1.058 239 I CA -0.499 60.434 61.300 -0.611 0.000 1.202 239 I CB 0.262 37.691 38.000 -0.952 0.000 1.386 239 I HN 0.707 nan 8.210 nan 0.000 0.475 240 W N 5.695 127.017 121.300 0.037 0.000 2.030 240 W HA 0.260 5.250 4.660 0.549 0.000 0.360 240 W C 1.233 177.858 176.519 0.176 0.000 1.370 240 W CA -0.602 56.814 57.345 0.117 0.000 1.433 240 W CB 0.570 30.069 29.460 0.066 0.000 1.204 240 W HN 0.336 nan 8.180 nan 0.000 0.649 241 L N 0.528 121.997 121.223 0.410 0.000 2.616 241 L HA 0.082 4.752 4.340 0.551 0.000 0.229 241 L C 0.370 177.336 176.870 0.160 0.000 1.110 241 L CA 0.097 55.063 54.840 0.210 0.000 0.884 241 L CB -0.397 41.786 42.059 0.206 0.000 1.115 241 L HN 0.349 nan 8.230 nan 0.000 0.481 242 D N 1.675 122.200 120.400 0.210 0.000 2.295 242 D HA 0.006 4.976 4.640 0.551 0.000 0.248 242 D C 1.076 177.480 176.300 0.173 0.000 1.154 242 D CA -0.245 53.827 54.000 0.120 0.000 0.857 242 D CB 1.348 42.154 40.800 0.010 0.000 1.117 242 D HN 0.136 nan 8.370 nan 0.000 0.468 243 K N 2.862 123.367 120.400 0.175 0.000 2.555 243 K HA -0.031 4.619 4.320 0.551 0.000 0.193 243 K C 0.515 177.142 176.600 0.045 0.000 1.032 243 K CA 0.840 57.189 56.287 0.102 0.000 1.004 243 K CB 0.210 32.711 32.500 0.001 0.000 0.804 243 K HN 0.428 nan 8.250 nan 0.000 0.496 244 E N 0.678 120.903 120.200 0.041 0.000 2.431 244 E HA 0.050 4.730 4.350 0.551 0.000 0.200 244 E C 1.242 177.850 176.600 0.013 0.000 0.995 244 E CA 0.068 56.477 56.400 0.015 0.000 0.915 244 E CB 0.469 30.165 29.700 -0.007 0.000 0.930 244 E HN 0.327 nan 8.360 nan 0.000 0.496 245 K N 0.271 120.688 120.400 0.028 0.000 2.121 245 K HA 0.094 4.744 4.320 0.551 0.000 0.203 245 K C 0.592 177.308 176.600 0.193 0.000 1.041 245 K CA 0.797 57.098 56.287 0.023 0.000 0.969 245 K CB 0.471 32.852 32.500 -0.199 0.000 0.799 245 K HN -0.161 nan 8.250 nan 0.000 0.456 246 T N 2.186 116.890 114.554 0.250 0.000 2.815 246 T HA 0.153 4.834 4.350 0.551 0.000 0.289 246 T C -0.470 174.336 174.700 0.176 0.000 1.000 246 T CA -0.554 61.693 62.100 0.245 0.000 0.958 246 T CB 1.530 70.579 68.868 0.303 0.000 0.944 246 T HN 0.211 nan 8.240 nan 0.000 0.442 247 S N 4.008 119.787 115.700 0.132 0.000 2.584 247 S HA 0.203 5.003 4.470 0.551 0.000 0.270 247 S C -1.757 172.878 174.600 0.057 0.000 1.346 247 S CA -0.973 57.268 58.200 0.069 0.000 1.018 247 S CB 0.619 63.888 63.200 0.115 0.000 0.899 247 S HN 0.292 nan 8.310 nan 0.000 0.542 248 P HA -0.135 nan 4.420 nan 0.000 0.217 248 P C 1.135 178.578 177.300 0.238 0.000 1.148 248 P CA 1.237 64.261 63.100 -0.127 0.000 0.828 248 P CB -0.148 31.409 31.700 -0.237 0.000 0.783 249 Y N 1.099 121.462 120.300 0.106 0.000 2.133 249 Y HA -0.207 4.674 4.550 0.551 0.000 0.287 249 Y C 2.184 178.238 175.900 0.256 0.000 1.134 249 Y CA 1.646 59.836 58.100 0.150 0.000 1.133 249 Y CB -0.538 37.962 38.460 0.066 0.000 0.987 249 Y HN -0.065 nan 8.280 nan 0.000 0.502 250 E N -0.117 120.081 120.200 -0.003 0.000 2.058 250 E HA -0.249 4.432 4.350 0.551 0.000 0.194 250 E C 1.957 178.606 176.600 0.082 0.000 0.997 250 E CA 1.472 57.834 56.400 -0.063 0.000 0.801 250 E CB -0.495 29.244 29.700 0.065 0.000 0.746 250 E HN 0.531 nan 8.360 nan 0.000 0.450 251 F N 0.890 120.898 119.950 0.098 0.000 2.043 251 F HA -0.332 4.525 4.527 0.550 0.000 0.297 251 F C 2.315 178.334 175.800 0.366 0.000 1.121 251 F CA 1.954 60.088 58.000 0.223 0.000 1.199 251 F CB -0.657 38.575 39.000 0.387 0.000 0.968 251 F HN 0.030 nan 8.300 nan 0.000 0.478 252 Y N 1.063 121.606 120.300 0.404 0.000 2.053 252 Y HA -0.346 4.535 4.550 0.551 0.000 0.277 252 Y C 2.644 178.626 175.900 0.136 0.000 1.159 252 Y CA 2.429 60.717 58.100 0.312 0.000 1.125 252 Y CB -0.695 37.918 38.460 0.256 0.000 0.969 252 Y HN 0.152 nan 8.280 nan 0.000 0.492 253 Q N -0.525 119.332 119.800 0.095 0.000 2.135 253 Q HA -0.227 4.443 4.340 0.551 0.000 0.204 253 Q C 2.259 178.175 176.000 -0.140 0.000 0.981 253 Q CA 1.921 57.673 55.803 -0.085 0.000 0.856 253 Q CB -0.886 27.708 28.738 -0.241 0.000 0.902 253 Q HN 0.672 nan 8.270 nan 0.000 0.425 254 F N -0.166 119.597 119.950 -0.312 0.000 2.069 254 F HA -0.256 4.602 4.527 0.551 0.000 0.298 254 F C 1.773 177.278 175.800 -0.493 0.000 1.113 254 F CA 1.687 59.395 58.000 -0.487 0.000 1.214 254 F CB -0.656 37.915 39.000 -0.716 0.000 0.978 254 F HN 0.032 nan 8.300 nan 0.000 0.474 255 W N 0.375 121.497 121.300 -0.298 0.000 2.358 255 W HA -0.138 4.852 4.660 0.550 0.000 0.303 255 W C 2.463 178.774 176.519 -0.347 0.000 1.208 255 W CA 1.069 58.195 57.345 -0.364 0.000 1.274 255 W CB -0.577 28.738 29.460 -0.243 0.000 1.138 255 W HN 0.073 nan 8.180 nan 0.000 0.515 256 I N 0.828 121.303 120.570 -0.158 0.000 2.454 256 I HA -0.276 4.224 4.170 0.551 0.000 0.254 256 I C 0.959 176.984 176.117 -0.153 0.000 1.156 256 I CA 1.493 62.681 61.300 -0.187 0.000 1.433 256 I CB -0.273 37.557 38.000 -0.284 0.000 1.082 256 I HN 0.013 nan 8.210 nan 0.000 0.432 257 N N -0.457 118.112 118.700 -0.218 0.000 2.362 257 N HA 0.026 5.097 4.740 0.551 0.000 0.204 257 N C -0.069 175.297 175.510 -0.241 0.000 1.166 257 N CA -0.135 52.787 53.050 -0.213 0.000 0.831 257 N CB 0.160 38.506 38.487 -0.234 0.000 1.008 257 N HN 0.169 nan 8.380 nan 0.000 0.472 258 T N 0.877 115.304 114.554 -0.212 0.000 2.928 258 T HA -0.065 4.615 4.350 0.551 0.000 0.305 258 T C 0.054 174.659 174.700 -0.159 0.000 1.035 258 T CA 0.140 62.138 62.100 -0.170 0.000 1.145 258 T CB 0.727 69.583 68.868 -0.021 0.000 0.963 258 T HN 0.127 nan 8.240 nan 0.000 0.545 259 D N 1.507 121.801 120.400 -0.178 0.000 2.341 259 D HA 0.069 5.039 4.640 0.551 0.000 0.245 259 D C 1.003 177.203 176.300 -0.167 0.000 1.106 259 D CA -0.661 53.248 54.000 -0.151 0.000 0.905 259 D CB 0.813 41.533 40.800 -0.134 0.000 1.202 259 D HN 0.340 nan 8.370 nan 0.000 0.426 260 D N 2.425 122.749 120.400 -0.127 0.000 2.172 260 D HA -0.184 4.786 4.640 0.551 0.000 0.196 260 D C 1.859 178.073 176.300 -0.144 0.000 0.999 260 D CA 1.144 55.074 54.000 -0.116 0.000 0.856 260 D CB 0.092 40.843 40.800 -0.083 0.000 0.934 260 D HN 0.464 nan 8.370 nan 0.000 0.453 261 R N 0.249 120.658 120.500 -0.153 0.000 2.120 261 R HA -0.084 4.587 4.340 0.551 0.000 0.234 261 R C 1.594 177.746 176.300 -0.247 0.000 1.123 261 R CA 1.206 57.206 56.100 -0.166 0.000 0.975 261 R CB 0.080 30.298 30.300 -0.136 0.000 0.866 261 R HN 0.220 nan 8.270 nan 0.000 0.446 262 D N -0.451 119.739 120.400 -0.349 0.000 2.259 262 D HA -0.056 4.914 4.640 0.551 0.000 0.216 262 D C 1.879 177.776 176.300 -0.670 0.000 0.961 262 D CA 0.468 54.091 54.000 -0.629 0.000 0.878 262 D CB -0.447 39.779 40.800 -0.956 0.000 1.009 262 D HN -0.069 nan 8.370 nan 0.000 0.490 263 V N 2.057 121.704 119.914 -0.446 0.000 2.280 263 V HA -0.281 4.170 4.120 0.551 0.000 0.258 263 V C 2.124 178.118 176.094 -0.167 0.000 1.081 263 V CA 1.499 63.656 62.300 -0.239 0.000 1.070 263 V CB -0.280 31.464 31.823 -0.132 0.000 0.666 263 V HN 0.151 nan 8.190 nan 0.000 0.450 264 I N -0.570 119.887 120.570 -0.188 0.000 2.546 264 I HA -0.116 4.385 4.170 0.551 0.000 0.255 264 I C 2.470 178.448 176.117 -0.233 0.000 1.163 264 I CA 1.632 62.838 61.300 -0.157 0.000 1.457 264 I CB -1.468 36.454 38.000 -0.129 0.000 1.092 264 I HN 0.391 nan 8.210 nan 0.000 0.434 265 R N 0.354 120.654 120.500 -0.333 0.000 2.073 265 R HA -0.181 4.489 4.340 0.551 0.000 0.229 265 R C 2.385 178.407 176.300 -0.465 0.000 1.120 265 R CA 1.402 57.202 56.100 -0.501 0.000 0.967 265 R CB -0.170 29.779 30.300 -0.584 0.000 0.862 265 R HN 0.138 nan 8.270 nan 0.000 0.436 266 Y N 0.965 121.081 120.300 -0.306 0.000 2.293 266 Y HA -0.107 4.774 4.550 0.551 0.000 0.291 266 Y C 2.113 178.047 175.900 0.056 0.000 1.137 266 Y CA 0.529 58.637 58.100 0.014 0.000 1.202 266 Y CB -0.585 38.092 38.460 0.362 0.000 0.990 266 Y HN 0.081 nan 8.280 nan 0.000 0.537 267 L N -0.385 120.908 121.223 0.117 0.000 2.141 267 L HA -0.193 4.477 4.340 0.551 0.000 0.209 267 L C 2.316 179.186 176.870 0.001 0.000 1.094 267 L CA 1.269 56.147 54.840 0.063 0.000 0.763 267 L CB -0.368 41.712 42.059 0.034 0.000 0.908 267 L HN 0.100 nan 8.230 nan 0.000 0.437 268 K N -0.741 119.607 120.400 -0.087 0.000 2.062 268 K HA -0.134 4.516 4.320 0.551 0.000 0.205 268 K C 2.080 178.641 176.600 -0.065 0.000 1.051 268 K CA 1.399 57.602 56.287 -0.140 0.000 0.941 268 K CB -0.171 32.136 32.500 -0.320 0.000 0.719 268 K HN 0.312 nan 8.250 nan 0.000 0.440 269 Y N -0.654 119.435 120.300 -0.351 0.000 2.130 269 Y HA -0.136 4.744 4.550 0.551 0.000 0.287 269 Y C 1.847 177.332 175.900 -0.691 0.000 1.124 269 Y CA 0.471 58.188 58.100 -0.638 0.000 1.118 269 Y CB 0.003 37.795 38.460 -1.114 0.000 0.994 269 Y HN -0.047 nan 8.280 nan 0.000 0.497 270 F N -0.137 119.837 119.950 0.040 0.000 2.765 270 F HA 0.089 4.946 4.527 0.550 0.000 0.302 270 F C 0.994 176.720 175.800 -0.123 0.000 1.111 270 F CA 0.109 58.066 58.000 -0.071 0.000 1.359 270 F CB -0.238 38.662 39.000 -0.168 0.000 1.097 270 F HN -0.150 nan 8.300 nan 0.000 0.577 271 T N -3.988 110.549 114.554 -0.028 0.000 2.926 271 T HA 0.448 5.128 4.350 0.551 0.000 0.289 271 T C -0.132 174.448 174.700 -0.200 0.000 1.054 271 T CA -0.468 61.630 62.100 -0.003 0.000 1.015 271 T CB 1.287 70.198 68.868 0.073 0.000 1.167 271 T HN -0.049 nan 8.240 nan 0.000 0.526 272 F N 0.211 120.212 119.950 0.086 0.000 2.639 272 F HA 0.442 5.299 4.527 0.551 0.000 0.302 272 F C 0.737 176.583 175.800 0.076 0.000 1.097 272 F CA -0.717 57.331 58.000 0.080 0.000 1.294 272 F CB 0.271 39.315 39.000 0.073 0.000 1.027 272 F HN 0.226 nan 8.300 nan 0.000 0.550 273 L N 0.903 122.232 121.223 0.177 0.000 2.483 273 L HA 0.075 4.746 4.340 0.551 0.000 0.276 273 L C 1.140 178.087 176.870 0.129 0.000 1.213 273 L CA -0.195 54.727 54.840 0.137 0.000 0.843 273 L CB 0.667 42.794 42.059 0.114 0.000 1.107 273 L HN 0.237 nan 8.230 nan 0.000 0.487 274 S N 2.126 117.882 115.700 0.094 0.000 2.641 274 S HA 0.097 4.897 4.470 0.551 0.000 0.261 274 S C 0.851 175.479 174.600 0.046 0.000 1.257 274 S CA -0.520 57.708 58.200 0.047 0.000 0.983 274 S CB 1.130 64.331 63.200 0.002 0.000 0.990 274 S HN 0.676 nan 8.310 nan 0.000 0.572 275 K N 0.327 120.659 120.400 -0.112 0.000 2.057 275 K HA -0.092 4.559 4.320 0.551 0.000 0.206 275 K C 2.272 178.839 176.600 -0.056 0.000 1.050 275 K CA 1.383 57.514 56.287 -0.259 0.000 0.935 275 K CB -0.432 31.605 32.500 -0.770 0.000 0.715 275 K HN 0.629 nan 8.250 nan 0.000 0.439 276 E N 0.623 120.772 120.200 -0.086 0.000 2.118 276 E HA -0.194 4.487 4.350 0.551 0.000 0.195 276 E C 1.866 178.473 176.600 0.012 0.000 0.992 276 E CA 1.708 58.085 56.400 -0.039 0.000 0.804 276 E CB -0.285 29.385 29.700 -0.049 0.000 0.741 276 E HN 0.530 nan 8.360 nan 0.000 0.458 277 E N -0.225 119.994 120.200 0.030 0.000 2.046 277 E HA -0.035 4.645 4.350 0.551 0.000 0.190 277 E C 2.255 178.899 176.600 0.074 0.000 0.982 277 E CA 1.059 57.489 56.400 0.051 0.000 0.800 277 E CB -0.216 29.519 29.700 0.058 0.000 0.756 277 E HN 0.373 nan 8.360 nan 0.000 0.449 278 I N 1.439 122.080 120.570 0.118 0.000 2.179 278 I HA -0.283 4.218 4.170 0.551 0.000 0.242 278 I C 2.171 178.362 176.117 0.123 0.000 1.088 278 I CA 1.339 62.726 61.300 0.145 0.000 1.357 278 I CB -0.335 37.812 38.000 0.245 0.000 1.051 278 I HN 0.083 nan 8.210 nan 0.000 0.409 279 E N 1.194 121.477 120.200 0.138 0.000 2.058 279 E HA -0.263 4.418 4.350 0.551 0.000 0.194 279 E C 2.380 179.013 176.600 0.056 0.000 0.997 279 E CA 1.401 57.861 56.400 0.100 0.000 0.801 279 E CB -0.333 29.418 29.700 0.085 0.000 0.746 279 E HN 0.549 nan 8.360 nan 0.000 0.450 280 A N 1.395 124.242 122.820 0.045 0.000 1.892 280 A HA -0.216 4.434 4.320 0.551 0.000 0.218 280 A C 2.230 179.830 177.584 0.028 0.000 1.188 280 A CA 1.367 53.423 52.037 0.031 0.000 0.631 280 A CB -0.784 18.233 19.000 0.028 0.000 0.822 280 A HN 0.181 nan 8.150 nan 0.000 0.447 281 L N -1.213 120.031 121.223 0.034 0.000 2.141 281 L HA -0.186 4.485 4.340 0.551 0.000 0.209 281 L C 2.608 179.486 176.870 0.013 0.000 1.094 281 L CA 1.677 56.532 54.840 0.025 0.000 0.763 281 L CB -0.330 41.747 42.059 0.030 0.000 0.908 281 L HN 0.606 nan 8.230 nan 0.000 0.437 282 E N -0.400 119.811 120.200 0.017 0.000 2.110 282 E HA -0.273 4.408 4.350 0.551 0.000 0.193 282 E C 2.149 178.750 176.600 0.001 0.000 0.988 282 E CA 1.142 57.545 56.400 0.004 0.000 0.804 282 E CB 0.195 29.904 29.700 0.015 0.000 0.745 282 E HN 0.364 nan 8.360 nan 0.000 0.458 283 Q N -0.184 119.621 119.800 0.009 0.000 2.083 283 Q HA -0.108 4.562 4.340 0.551 0.000 0.198 283 Q C 2.283 178.284 176.000 0.003 0.000 0.969 283 Q CA 2.243 58.050 55.803 0.006 0.000 0.838 283 Q CB -0.350 28.394 28.738 0.010 0.000 0.900 283 Q HN 0.483 nan 8.270 nan 0.000 0.436 284 E N 0.430 120.633 120.200 0.005 0.000 2.204 284 E HA -0.082 4.598 4.350 0.551 0.000 0.194 284 E C 1.706 178.305 176.600 -0.003 0.000 0.989 284 E CA 1.137 57.540 56.400 0.004 0.000 0.824 284 E CB -0.726 28.979 29.700 0.009 0.000 0.756 284 E HN 0.315 nan 8.360 nan 0.000 0.477 285 L N -0.366 120.852 121.223 -0.008 0.000 2.291 285 L HA 0.129 4.800 4.340 0.551 0.000 0.214 285 L C 2.366 179.225 176.870 -0.019 0.000 1.120 285 L CA 1.922 56.752 54.840 -0.017 0.000 0.799 285 L CB -0.048 41.995 42.059 -0.028 0.000 0.925 285 L HN 0.296 nan 8.230 nan 0.000 0.446 286 R N -1.228 119.263 120.500 -0.015 0.000 2.064 286 R HA -0.072 4.598 4.340 0.551 0.000 0.221 286 R C 2.218 178.511 176.300 -0.011 0.000 1.136 286 R CA 1.178 57.269 56.100 -0.015 0.000 0.980 286 R CB -0.085 30.208 30.300 -0.012 0.000 0.876 286 R HN 0.269 nan 8.270 nan 0.000 0.437 287 E N -0.808 119.388 120.200 -0.007 0.000 2.152 287 E HA 0.069 4.749 4.350 0.551 0.000 0.192 287 E C 0.021 176.618 176.600 -0.004 0.000 0.983 287 E CA 0.944 57.342 56.400 -0.004 0.000 0.818 287 E CB 0.825 30.524 29.700 -0.001 0.000 0.758 287 E HN 0.509 nan 8.360 nan 0.000 0.467 288 A N 0.350 123.168 122.820 -0.004 0.000 3.409 288 A HA 0.386 5.037 4.320 0.551 0.000 0.282 288 A C -2.150 175.431 177.584 -0.006 0.000 1.064 288 A CA -0.850 51.185 52.037 -0.003 0.000 0.889 288 A CB 0.686 19.686 19.000 0.001 0.000 1.251 288 A HN 0.122 nan 8.150 nan 0.000 0.538 289 P HA 0.078 nan 4.420 nan 0.000 0.237 289 P C 0.908 178.199 177.300 -0.015 0.000 1.178 289 P CA 1.514 64.604 63.100 -0.017 0.000 0.766 289 P CB 0.337 32.023 31.700 -0.023 0.000 0.876 290 E N 0.600 120.795 120.200 -0.009 0.000 2.340 290 E HA -0.019 4.661 4.350 0.551 0.000 0.194 290 E C 2.052 178.652 176.600 0.000 0.000 0.996 290 E CA 0.466 56.863 56.400 -0.006 0.000 0.869 290 E CB -0.812 28.886 29.700 -0.004 0.000 0.835 290 E HN 0.050 nan 8.360 nan 0.000 0.493 291 K N -0.513 119.888 120.400 0.002 0.000 2.026 291 K HA -0.029 4.621 4.320 0.551 0.000 0.208 291 K C 1.056 177.662 176.600 0.011 0.000 1.048 291 K CA 0.805 57.097 56.287 0.009 0.000 0.929 291 K CB -0.293 32.213 32.500 0.010 0.000 0.713 291 K HN 0.530 nan 8.250 nan 0.000 0.439 292 R N -2.328 118.173 120.500 0.002 0.000 3.527 292 R HA -0.191 4.479 4.340 0.551 0.000 0.288 292 R C 1.058 177.362 176.300 0.007 0.000 1.146 292 R CA 0.530 56.629 56.100 -0.001 0.000 0.778 292 R CB -2.253 28.047 30.300 -0.001 0.000 1.289 292 R HN 0.451 nan 8.270 nan 0.000 0.454 293 A N 0.262 123.088 122.820 0.010 0.000 1.908 293 A HA -0.062 4.588 4.320 0.551 0.000 0.218 293 A C 2.202 179.797 177.584 0.018 0.000 1.181 293 A CA 2.020 54.069 52.037 0.019 0.000 0.627 293 A CB -0.304 18.707 19.000 0.017 0.000 0.818 293 A HN 0.595 nan 8.150 nan 0.000 0.445 294 A N -1.350 121.475 122.820 0.007 0.000 1.929 294 A HA -0.093 4.558 4.320 0.551 0.000 0.216 294 A C 2.079 179.667 177.584 0.007 0.000 1.176 294 A CA 1.702 53.743 52.037 0.007 0.000 0.628 294 A CB -0.450 18.545 19.000 -0.008 0.000 0.816 294 A HN 0.516 nan 8.150 nan 0.000 0.444 295 Q N -0.185 119.612 119.800 -0.005 0.000 2.170 295 Q HA -0.119 4.552 4.340 0.551 0.000 0.203 295 Q C 2.270 178.260 176.000 -0.017 0.000 0.976 295 Q CA 2.138 57.934 55.803 -0.012 0.000 0.858 295 Q CB -0.127 28.591 28.738 -0.032 0.000 0.907 295 Q HN 0.544 nan 8.270 nan 0.000 0.433 296 K N -1.184 119.216 120.400 0.001 0.000 2.186 296 K HA 0.043 4.693 4.320 0.551 0.000 0.202 296 K C 2.282 178.904 176.600 0.037 0.000 1.052 296 K CA 1.253 57.550 56.287 0.016 0.000 0.965 296 K CB -0.756 31.783 32.500 0.065 0.000 0.746 296 K HN 0.380 nan 8.250 nan 0.000 0.457 297 T N 1.981 116.558 114.554 0.039 0.000 2.777 297 T HA -0.087 4.594 4.350 0.551 0.000 0.266 297 T C 1.776 176.496 174.700 0.033 0.000 1.040 297 T CA 1.359 63.489 62.100 0.050 0.000 1.141 297 T CB -0.381 68.516 68.868 0.050 0.000 0.868 297 T HN 0.117 nan 8.240 nan 0.000 0.444 298 L N 1.947 123.178 121.223 0.014 0.000 1.970 298 L HA -0.033 4.638 4.340 0.551 0.000 0.212 298 L C 2.681 179.479 176.870 -0.120 0.000 1.071 298 L CA 2.244 57.068 54.840 -0.028 0.000 0.751 298 L CB -1.355 40.730 42.059 0.043 0.000 0.889 298 L HN 0.239 nan 8.230 nan 0.000 0.432 299 A N -1.029 121.743 122.820 -0.080 0.000 1.917 299 A HA -0.274 4.376 4.320 0.551 0.000 0.219 299 A C 2.204 179.802 177.584 0.022 0.000 1.182 299 A CA 2.103 54.066 52.037 -0.122 0.000 0.633 299 A CB -0.744 18.012 19.000 -0.406 0.000 0.819 299 A HN 0.667 nan 8.150 nan 0.000 0.448 300 E N -0.838 119.427 120.200 0.110 0.000 2.047 300 E HA -0.151 4.530 4.350 0.551 0.000 0.191 300 E C 2.157 178.863 176.600 0.177 0.000 0.987 300 E CA 0.952 57.491 56.400 0.232 0.000 0.799 300 E CB -0.105 29.715 29.700 0.199 0.000 0.752 300 E HN 0.483 nan 8.360 nan 0.000 0.449 301 E N 0.334 120.599 120.200 0.109 0.000 2.058 301 E HA -0.169 4.511 4.350 0.551 0.000 0.194 301 E C 2.234 178.899 176.600 0.108 0.000 0.997 301 E CA 0.954 57.416 56.400 0.104 0.000 0.801 301 E CB -0.187 29.559 29.700 0.076 0.000 0.746 301 E HN 0.119 nan 8.360 nan 0.000 0.450 302 V N 0.848 120.766 119.914 0.006 0.000 2.407 302 V HA -0.167 4.283 4.120 0.551 0.000 0.245 302 V C 2.344 178.616 176.094 0.297 0.000 1.041 302 V CA 1.914 64.210 62.300 -0.008 0.000 1.040 302 V CB -0.730 30.725 31.823 -0.613 0.000 0.671 302 V HN 0.256 nan 8.190 nan 0.000 0.455 303 T N -0.401 114.392 114.554 0.399 0.000 2.746 303 T HA -0.205 4.475 4.350 0.551 0.000 0.267 303 T C 1.955 176.848 174.700 0.322 0.000 1.039 303 T CA 1.378 63.822 62.100 0.573 0.000 1.142 303 T CB -0.187 69.085 68.868 0.674 0.000 0.866 303 T HN 0.389 nan 8.240 nan 0.000 0.444 304 K N 0.613 121.158 120.400 0.241 0.000 2.009 304 K HA -0.035 4.616 4.320 0.551 0.000 0.210 304 K C 2.308 178.975 176.600 0.113 0.000 1.049 304 K CA 1.134 57.516 56.287 0.158 0.000 0.929 304 K CB -0.498 32.080 32.500 0.130 0.000 0.714 304 K HN 0.270 nan 8.250 nan 0.000 0.440 305 L N 0.449 121.755 121.223 0.139 0.000 1.971 305 L HA -0.271 4.400 4.340 0.551 0.000 0.215 305 L C 2.422 179.324 176.870 0.053 0.000 1.072 305 L CA 1.366 56.290 54.840 0.140 0.000 0.758 305 L CB -0.492 41.727 42.059 0.268 0.000 0.889 305 L HN 0.027 nan 8.230 nan 0.000 0.433 306 V N -1.366 118.575 119.914 0.045 0.000 2.323 306 V HA -0.250 4.200 4.120 0.551 0.000 0.244 306 V C 2.126 177.935 176.094 -0.474 0.000 1.041 306 V CA 1.695 63.855 62.300 -0.234 0.000 1.025 306 V CB -0.581 30.966 31.823 -0.460 0.000 0.656 306 V HN 0.480 nan 8.190 nan 0.000 0.451 307 H N -0.802 118.211 119.070 -0.095 0.000 2.729 307 H HA 0.432 5.318 4.556 0.551 0.000 0.263 307 H C 1.149 176.457 175.328 -0.033 0.000 0.961 307 H CA 0.943 56.942 56.048 -0.081 0.000 1.217 307 H CB 0.887 30.603 29.762 -0.077 0.000 1.447 307 H HN 0.496 nan 8.280 nan 0.000 0.496 308 G N 1.526 110.385 108.800 0.098 0.000 2.675 308 G HA2 -0.198 4.092 3.960 0.551 0.000 0.686 308 G HA3 -0.198 4.092 3.960 0.551 0.000 0.686 308 G C 0.571 175.523 174.900 0.087 0.000 1.215 308 G CA -0.104 45.035 45.100 0.065 0.000 0.777 308 G HN 0.131 nan 8.290 nan 0.000 0.638 309 E N 0.794 121.033 120.200 0.066 0.000 2.086 309 E HA -0.305 4.376 4.350 0.551 0.000 0.205 309 E C 2.871 179.500 176.600 0.050 0.000 1.027 309 E CA 2.893 59.330 56.400 0.062 0.000 0.830 309 E CB -0.351 29.375 29.700 0.043 0.000 0.751 309 E HN 1.024 nan 8.360 nan 0.000 0.456 310 E N 0.920 121.142 120.200 0.036 0.000 2.058 310 E HA -0.155 4.526 4.350 0.551 0.000 0.194 310 E C 2.097 178.709 176.600 0.021 0.000 0.997 310 E CA 1.793 58.206 56.400 0.021 0.000 0.801 310 E CB -0.867 28.841 29.700 0.014 0.000 0.746 310 E HN 0.359 nan 8.360 nan 0.000 0.450 311 A N 0.369 123.210 122.820 0.035 0.000 1.865 311 A HA 0.030 4.681 4.320 0.551 0.000 0.217 311 A C 2.508 180.116 177.584 0.040 0.000 1.191 311 A CA 2.096 54.149 52.037 0.027 0.000 0.623 311 A CB -0.669 18.357 19.000 0.043 0.000 0.826 311 A HN 0.755 nan 8.150 nan 0.000 0.444 312 L N -0.020 121.254 121.223 0.084 0.000 1.990 312 L HA -0.216 4.454 4.340 0.551 0.000 0.213 312 L C 2.409 179.275 176.870 -0.007 0.000 1.072 312 L CA 2.370 57.263 54.840 0.087 0.000 0.755 312 L CB -0.794 41.347 42.059 0.138 0.000 0.889 312 L HN 0.393 nan 8.230 nan 0.000 0.432 313 R N -0.931 119.574 120.500 0.008 0.000 2.103 313 R HA -0.203 4.467 4.340 0.551 0.000 0.242 313 R C 2.277 178.552 176.300 -0.042 0.000 1.142 313 R CA 2.068 58.160 56.100 -0.012 0.000 0.960 313 R CB -0.388 29.913 30.300 0.003 0.000 0.858 313 R HN 0.636 nan 8.270 nan 0.000 0.439 314 Q N -0.165 119.614 119.800 -0.035 0.000 2.020 314 Q HA -0.137 4.533 4.340 0.551 0.000 0.202 314 Q C 2.298 178.256 176.000 -0.070 0.000 0.982 314 Q CA 1.567 57.343 55.803 -0.045 0.000 0.838 314 Q CB -0.245 28.476 28.738 -0.028 0.000 0.899 314 Q HN 0.360 nan 8.270 nan 0.000 0.423 315 A N 1.280 124.052 122.820 -0.079 0.000 1.917 315 A HA -0.211 4.440 4.320 0.551 0.000 0.219 315 A C 2.083 179.504 177.584 -0.272 0.000 1.182 315 A CA 1.446 53.422 52.037 -0.102 0.000 0.633 315 A CB -0.789 18.102 19.000 -0.181 0.000 0.819 315 A HN 0.323 nan 8.150 nan 0.000 0.448 316 I N -0.235 120.093 120.570 -0.403 0.000 2.202 316 I HA -0.286 4.214 4.170 0.551 0.000 0.242 316 I C 2.784 178.839 176.117 -0.103 0.000 1.091 316 I CA 1.852 62.972 61.300 -0.300 0.000 1.368 316 I CB -0.533 37.372 38.000 -0.158 0.000 1.058 316 I HN 0.531 nan 8.210 nan 0.000 0.410 317 R N 1.966 122.414 120.500 -0.086 0.000 2.092 317 R HA -0.105 4.566 4.340 0.551 0.000 0.231 317 R C 2.071 178.330 176.300 -0.068 0.000 1.119 317 R CA 1.483 57.550 56.100 -0.053 0.000 0.970 317 R CB -0.699 29.576 30.300 -0.041 0.000 0.864 317 R HN 0.308 nan 8.270 nan 0.000 0.440 318 I N 1.906 122.413 120.570 -0.105 0.000 2.493 318 I HA -0.103 4.397 4.170 0.551 0.000 0.254 318 I C 1.826 177.849 176.117 -0.157 0.000 1.160 318 I CA 0.789 61.972 61.300 -0.196 0.000 1.445 318 I CB -0.732 37.033 38.000 -0.391 0.000 1.086 318 I HN 0.421 nan 8.210 nan 0.000 0.433 319 S N 0.000 115.710 115.700 0.016 0.000 2.498 319 S HA 0.000 4.800 4.470 0.551 0.000 0.327 319 S CA 0.000 58.307 58.200 0.178 0.000 1.107 319 S CB 0.000 63.403 63.200 0.338 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517