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 1pn2_1_C DATA FIRST_RESID 5 DATA SEQUENCE PVWRFDDRDV ILYNIALGAT TKQLKYVYEN DSDFQVIPTF GHLITFNSXX DATA SEQUENCE XXNSFAKLLR NFNPXLLLHG EHYLKVHSWP PPTEGEIKTT FEPIATTPKG DATA SEQUENCE TNVVIVHGSK SVDNKSGELI YSNEATYFIR NCQADNKVYA DRPAFATNQF DATA SEQUENCE LAPKRAPDYQ VDVPVSEDLA ALYRLSGDRN PLHIDPNFAK GAKFPKPILH DATA SEQUENCE GXCTYGLSAK ALIDKFGXFN EIKARFTGIV FPGETLRVLA WKESDDTIVF DATA SEQUENCE QTHVVDRGTI AINNAAIKLV G 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.374 177.300 0.123 0.000 1.155 5 P CA 0.000 63.165 63.100 0.108 0.000 0.800 5 P CB 0.000 31.784 31.700 0.140 0.000 0.726 6 V N 1.704 121.698 119.914 0.132 0.000 2.398 6 V HA 0.511 4.632 4.120 0.000 0.000 0.286 6 V C -0.703 175.552 176.094 0.268 0.000 1.026 6 V CA -0.265 62.135 62.300 0.167 0.000 0.868 6 V CB 2.206 34.098 31.823 0.116 0.000 0.982 6 V HN 0.544 nan 8.190 nan 0.000 0.443 7 W N 6.691 128.047 121.300 0.093 0.000 2.329 7 W HA 0.550 5.210 4.660 0.000 0.000 0.312 7 W C -0.062 176.575 176.519 0.197 0.000 1.054 7 W CA -1.448 55.973 57.345 0.127 0.000 1.245 7 W CB 0.943 30.469 29.460 0.111 0.000 1.255 7 W HN 0.486 nan 8.180 nan 0.000 0.436 8 R N 6.968 127.559 120.500 0.151 0.000 2.207 8 R HA 0.459 4.800 4.340 0.000 0.000 0.334 8 R C -1.102 175.025 176.300 -0.288 0.000 1.013 8 R CA -0.349 55.681 56.100 -0.117 0.000 0.858 8 R CB 0.272 30.553 30.300 -0.032 0.000 1.094 8 R HN 0.394 nan 8.270 nan 0.000 0.457 9 F N 1.661 121.271 119.950 -0.567 0.000 2.611 9 F HA 0.675 5.202 4.527 0.000 0.000 0.324 9 F C -1.136 174.533 175.800 -0.219 0.000 1.061 9 F CA -1.210 56.496 58.000 -0.490 0.000 0.954 9 F CB 1.406 39.837 39.000 -0.949 0.000 1.301 9 F HN 0.509 nan 8.300 nan 0.000 0.482 10 D N -0.973 119.423 120.400 -0.008 0.000 2.812 10 D HA 0.203 4.843 4.640 0.000 0.000 0.318 10 D C 0.089 176.461 176.300 0.120 0.000 1.234 10 D CA -0.253 53.719 54.000 -0.047 0.000 0.989 10 D CB 0.169 40.941 40.800 -0.048 0.000 1.442 10 D HN 0.514 nan 8.370 nan 0.000 0.537 11 D N -0.305 120.157 120.400 0.104 0.000 2.182 11 D HA -0.245 4.395 4.640 0.000 0.000 0.201 11 D C 1.678 178.102 176.300 0.207 0.000 0.986 11 D CA 1.294 55.420 54.000 0.210 0.000 0.847 11 D CB -0.218 40.638 40.800 0.093 0.000 0.942 11 D HN 0.431 nan 8.370 nan 0.000 0.467 12 R N 0.686 121.274 120.500 0.147 0.000 2.081 12 R HA -0.138 4.202 4.340 0.000 0.000 0.235 12 R C 1.420 177.843 176.300 0.205 0.000 1.131 12 R CA 1.672 57.863 56.100 0.152 0.000 0.960 12 R CB -0.105 30.263 30.300 0.114 0.000 0.856 12 R HN 0.127 nan 8.270 nan 0.000 0.436 13 D N -0.024 120.530 120.400 0.256 0.000 2.097 13 D HA -0.144 4.496 4.640 0.000 0.000 0.195 13 D C 1.975 178.510 176.300 0.392 0.000 0.989 13 D CA 1.332 55.556 54.000 0.373 0.000 0.827 13 D CB -0.137 40.980 40.800 0.529 0.000 0.966 13 D HN 0.124 nan 8.370 nan 0.000 0.456 14 V N 1.501 121.538 119.914 0.205 0.000 2.295 14 V HA -0.223 3.897 4.120 0.000 0.000 0.246 14 V C 2.565 178.757 176.094 0.164 0.000 1.049 14 V CA 1.217 63.498 62.300 -0.032 0.000 1.024 14 V CB -0.331 31.395 31.823 -0.162 0.000 0.648 14 V HN 0.153 nan 8.190 nan 0.000 0.447 15 I N -0.738 119.978 120.570 0.244 0.000 2.252 15 I HA -0.214 3.956 4.170 0.000 0.000 0.245 15 I C 2.371 178.607 176.117 0.199 0.000 1.102 15 I CA 1.103 62.551 61.300 0.247 0.000 1.385 15 I CB -0.396 37.758 38.000 0.255 0.000 1.064 15 I HN 0.299 nan 8.210 nan 0.000 0.414 16 L N 0.288 121.632 121.223 0.202 0.000 2.043 16 L HA -0.289 4.051 4.340 0.000 0.000 0.212 16 L C 2.454 179.434 176.870 0.184 0.000 1.075 16 L CA 2.036 56.976 54.840 0.168 0.000 0.752 16 L CB -0.994 41.163 42.059 0.163 0.000 0.891 16 L HN 0.258 nan 8.230 nan 0.000 0.432 17 Y N 0.209 120.591 120.300 0.137 0.000 2.163 17 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 17 Y C 2.462 178.433 175.900 0.118 0.000 1.136 17 Y CA 1.938 60.127 58.100 0.148 0.000 1.147 17 Y CB -0.376 38.287 38.460 0.338 0.000 0.987 17 Y HN 0.317 nan 8.280 nan 0.000 0.509 18 N N 0.688 119.452 118.700 0.108 0.000 2.069 18 N HA -0.213 4.527 4.740 0.000 0.000 0.191 18 N C 1.989 177.454 175.510 -0.075 0.000 1.031 18 N CA 2.056 55.069 53.050 -0.061 0.000 0.852 18 N CB -0.585 37.910 38.487 0.012 0.000 1.018 18 N HN 0.450 nan 8.380 nan 0.000 0.423 19 I N 0.957 121.540 120.570 0.020 0.000 2.208 19 I HA -0.255 3.915 4.170 0.000 0.000 0.245 19 I C 2.100 178.214 176.117 -0.006 0.000 1.097 19 I CA 1.131 62.447 61.300 0.027 0.000 1.363 19 I CB -0.302 37.736 38.000 0.063 0.000 1.051 19 I HN 0.079 nan 8.210 nan 0.000 0.413 20 A N 0.320 123.131 122.820 -0.016 0.000 2.125 20 A HA -0.074 4.246 4.320 0.000 0.000 0.219 20 A C 2.041 179.602 177.584 -0.040 0.000 1.156 20 A CA 1.140 53.183 52.037 0.010 0.000 0.671 20 A CB -0.588 18.462 19.000 0.083 0.000 0.794 20 A HN 0.469 nan 8.150 nan 0.000 0.459 21 L N -1.619 119.518 121.223 -0.143 0.000 2.628 21 L HA 0.276 4.616 4.340 0.000 0.000 0.229 21 L C 1.435 178.244 176.870 -0.102 0.000 1.137 21 L CA 0.500 55.246 54.840 -0.158 0.000 0.909 21 L CB -0.052 41.848 42.059 -0.265 0.000 1.137 21 L HN 0.543 nan 8.230 nan 0.000 0.470 22 G N 0.227 108.989 108.800 -0.063 0.000 2.144 22 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 22 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 22 G C 0.398 175.296 174.900 -0.003 0.000 0.988 22 G CA -0.113 44.973 45.100 -0.024 0.000 0.659 22 G HN 0.439 nan 8.290 nan 0.000 0.522 23 A N 0.692 123.501 122.820 -0.018 0.000 2.520 23 A HA 0.657 4.977 4.320 0.000 0.000 0.245 23 A C 1.007 178.650 177.584 0.099 0.000 1.072 23 A CA 1.497 53.572 52.037 0.064 0.000 0.761 23 A CB 0.162 19.204 19.000 0.071 0.000 1.004 23 A HN 1.833 nan 8.150 nan 0.000 0.499 24 T N -1.434 113.194 114.554 0.124 0.000 2.919 24 T HA 0.512 4.862 4.350 0.000 0.000 0.282 24 T C 1.184 175.944 174.700 0.100 0.000 1.020 24 T CA 0.194 62.349 62.100 0.091 0.000 0.994 24 T CB 0.845 69.753 68.868 0.067 0.000 1.180 24 T HN 0.971 nan 8.240 nan 0.000 0.566 25 T N -1.832 112.762 114.554 0.067 0.000 3.072 25 T HA 0.062 4.412 4.350 0.000 0.000 0.266 25 T C 1.405 176.131 174.700 0.044 0.000 1.127 25 T CA 0.409 62.540 62.100 0.051 0.000 1.107 25 T CB -0.428 68.451 68.868 0.019 0.000 0.910 25 T HN 0.636 nan 8.240 nan 0.000 0.513 26 K N 0.941 121.369 120.400 0.046 0.000 2.439 26 K HA 0.050 4.370 4.320 0.000 0.000 0.197 26 K C 0.642 177.268 176.600 0.043 0.000 1.041 26 K CA 0.660 56.968 56.287 0.037 0.000 0.970 26 K CB 0.062 32.582 32.500 0.035 0.000 0.773 26 K HN 0.551 nan 8.250 nan 0.000 0.479 27 Q N 0.963 120.807 119.800 0.072 0.000 2.788 27 Q HA 0.217 4.557 4.340 0.000 0.000 0.261 27 Q C 0.572 176.618 176.000 0.076 0.000 1.029 27 Q CA -0.187 55.649 55.803 0.054 0.000 0.848 27 Q CB 0.907 29.723 28.738 0.130 0.000 1.185 27 Q HN 0.125 nan 8.270 nan 0.000 0.482 28 L N 0.952 122.217 121.223 0.071 0.000 2.191 28 L HA -0.255 4.085 4.340 0.000 0.000 0.212 28 L C 2.382 179.356 176.870 0.174 0.000 1.103 28 L CA 1.431 56.359 54.840 0.147 0.000 0.769 28 L CB -0.494 41.663 42.059 0.163 0.000 0.908 28 L HN 0.526 nan 8.230 nan 0.000 0.438 29 K N -0.228 120.188 120.400 0.027 0.000 2.173 29 K HA -0.250 4.070 4.320 0.000 0.000 0.207 29 K C 1.614 178.231 176.600 0.029 0.000 1.046 29 K CA 1.903 58.163 56.287 -0.045 0.000 0.929 29 K CB -0.441 31.887 32.500 -0.287 0.000 0.720 29 K HN 0.245 nan 8.250 nan 0.000 0.453 30 Y N 0.598 120.990 120.300 0.153 0.000 2.509 30 Y HA 0.074 4.624 4.550 0.000 0.000 0.270 30 Y C 2.035 178.086 175.900 0.251 0.000 1.103 30 Y CA 0.191 58.364 58.100 0.122 0.000 1.278 30 Y CB 0.704 39.205 38.460 0.068 0.000 1.087 30 Y HN 0.118 nan 8.280 nan 0.000 0.542 31 V N -4.152 116.016 119.914 0.422 0.000 3.477 31 V HA 0.319 4.439 4.120 0.000 0.000 0.297 31 V C -0.884 175.404 176.094 0.324 0.000 1.433 31 V CA -0.166 62.337 62.300 0.339 0.000 1.052 31 V CB -0.163 31.794 31.823 0.224 0.000 0.895 31 V HN 0.067 nan 8.190 nan 0.000 0.438 32 Y N 2.589 122.964 120.300 0.125 0.000 2.322 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.324 32 Y C 1.139 176.727 175.900 -0.520 0.000 1.027 32 Y CA -1.606 56.422 58.100 -0.120 0.000 1.179 32 Y CB 1.918 40.345 38.460 -0.054 0.000 1.136 32 Y HN 0.315 nan 8.280 nan 0.000 0.449 33 E N 2.309 121.875 120.200 -1.056 0.000 2.204 33 E HA -0.180 4.170 4.350 0.000 0.000 0.195 33 E C -0.136 175.775 176.600 -1.147 0.000 0.990 33 E CA 1.391 56.775 56.400 -1.693 0.000 0.821 33 E CB 0.042 29.212 29.700 -0.884 0.000 0.750 33 E HN 0.620 nan 8.360 nan 0.000 0.477 34 N N 1.476 119.400 118.700 -1.293 0.000 2.398 34 N HA -0.010 4.730 4.740 0.000 0.000 0.188 34 N C -0.234 174.859 175.510 -0.694 0.000 1.122 34 N CA 0.240 52.730 53.050 -0.934 0.000 0.866 34 N CB -0.131 37.871 38.487 -0.809 0.000 0.970 34 N HN 0.309 nan 8.380 nan 0.000 0.462 35 D N -0.373 119.620 120.400 -0.679 0.000 2.423 35 D HA 0.075 4.715 4.640 0.000 0.000 0.238 35 D C 0.838 177.089 176.300 -0.082 0.000 1.142 35 D CA 0.232 54.128 54.000 -0.174 0.000 0.884 35 D CB 0.858 41.673 40.800 0.024 0.000 1.199 35 D HN -0.134 nan 8.370 nan 0.000 0.438 36 S N 1.607 117.286 115.700 -0.035 0.000 2.442 36 S HA -0.104 4.366 4.470 0.000 0.000 0.236 36 S C 0.388 174.985 174.600 -0.006 0.000 1.007 36 S CA 0.722 58.908 58.200 -0.024 0.000 0.965 36 S CB 0.060 63.250 63.200 -0.016 0.000 0.773 36 S HN 0.558 nan 8.310 nan 0.000 0.504 37 D N 0.285 120.688 120.400 0.005 0.000 2.559 37 D HA 0.183 4.823 4.640 0.000 0.000 0.234 37 D C -0.286 176.019 176.300 0.008 0.000 1.226 37 D CA -0.320 53.674 54.000 -0.010 0.000 0.830 37 D CB -0.059 40.718 40.800 -0.039 0.000 1.028 37 D HN 0.220 nan 8.370 nan 0.000 0.492 38 F N 3.813 123.696 119.950 -0.111 0.000 2.604 38 F HA -0.060 4.467 4.527 0.000 0.000 0.393 38 F C 0.556 176.303 175.800 -0.087 0.000 1.043 38 F CA 0.284 58.223 58.000 -0.102 0.000 1.227 38 F CB 0.227 39.150 39.000 -0.128 0.000 1.016 38 F HN 0.043 nan 8.300 nan 0.000 0.556 39 Q N 4.141 123.541 119.800 -0.668 0.000 2.575 39 Q HA 0.630 4.970 4.340 0.000 0.000 0.290 39 Q C -2.295 173.454 176.000 -0.417 0.000 0.963 39 Q CA -1.249 54.258 55.803 -0.494 0.000 0.783 39 Q CB 1.848 30.454 28.738 -0.220 0.000 1.467 39 Q HN 0.524 nan 8.270 nan 0.000 0.402 40 V N 2.259 121.969 119.914 -0.341 0.000 2.513 40 V HA 0.490 4.610 4.120 0.000 0.000 0.299 40 V C -0.486 175.552 176.094 -0.093 0.000 1.035 40 V CA -0.951 61.185 62.300 -0.273 0.000 0.889 40 V CB 1.451 32.977 31.823 -0.496 0.000 0.988 40 V HN 0.793 nan 8.190 nan 0.000 0.440 41 I N 9.770 130.334 120.570 -0.010 0.000 2.587 41 I HA 0.200 4.370 4.170 0.000 0.000 0.284 41 I C -1.101 175.128 176.117 0.188 0.000 1.134 41 I CA -1.078 60.249 61.300 0.046 0.000 1.410 41 I CB 1.208 39.214 38.000 0.010 0.000 1.392 41 I HN 0.588 nan 8.210 nan 0.000 0.545 42 P HA -0.109 nan 4.420 nan 0.000 0.230 42 P C 1.311 178.817 177.300 0.343 0.000 1.158 42 P CA 0.918 64.138 63.100 0.201 0.000 0.769 42 P CB -0.260 31.493 31.700 0.088 0.000 0.807 43 T N -4.026 110.791 114.554 0.438 0.000 3.025 43 T HA -0.184 4.166 4.350 0.000 0.000 0.270 43 T C 1.520 176.465 174.700 0.409 0.000 1.126 43 T CA 0.263 62.681 62.100 0.530 0.000 1.105 43 T CB -1.520 67.758 68.868 0.684 0.000 0.884 43 T HN -0.052 nan 8.240 nan 0.000 0.522 44 F N 2.902 122.830 119.950 -0.037 0.000 2.184 44 F HA -0.040 4.487 4.527 0.000 0.000 0.301 44 F C 2.322 177.778 175.800 -0.574 0.000 1.076 44 F CA 1.280 58.904 58.000 -0.627 0.000 1.295 44 F CB -0.780 37.913 39.000 -0.511 0.000 1.026 44 F HN 0.288 nan 8.300 nan 0.000 0.494 45 G N -0.581 107.825 108.800 -0.656 0.000 2.498 45 G HA2 -0.316 3.645 3.960 0.000 0.000 0.219 45 G HA3 -0.316 3.645 3.960 0.000 0.000 0.219 45 G C 1.580 176.115 174.900 -0.608 0.000 1.119 45 G CA 0.939 45.178 45.100 -1.435 0.000 0.766 45 G HN 0.673 nan 8.290 nan 0.000 0.552 46 H N 0.325 119.192 119.070 -0.340 0.000 2.495 46 H HA 0.119 4.675 4.556 0.000 0.000 0.287 46 H C 2.119 177.282 175.328 -0.275 0.000 1.033 46 H CA 0.436 56.377 56.048 -0.179 0.000 1.307 46 H CB -0.494 29.190 29.762 -0.130 0.000 1.401 46 H HN 0.323 nan 8.280 nan 0.000 0.555 47 L N 1.353 121.895 121.223 -1.135 0.000 2.447 47 L HA -0.160 4.180 4.340 0.000 0.000 0.225 47 L C 2.450 178.803 176.870 -0.861 0.000 1.148 47 L CA 0.830 55.050 54.840 -1.035 0.000 0.808 47 L CB -0.605 40.745 42.059 -1.182 0.000 0.928 47 L HN 0.286 nan 8.230 nan 0.000 0.448 48 I N -2.985 117.213 120.570 -0.620 0.000 2.399 48 I HA -0.263 3.908 4.170 0.000 0.000 0.254 48 I C 2.162 178.086 176.117 -0.322 0.000 1.146 48 I CA 1.639 62.702 61.300 -0.395 0.000 1.412 48 I CB -1.607 36.305 38.000 -0.147 0.000 1.076 48 I HN 0.009 nan 8.210 nan 0.000 0.432 49 T N 1.209 115.487 114.554 -0.461 0.000 2.760 49 T HA -0.155 4.195 4.350 0.000 0.000 0.269 49 T C 1.037 175.242 174.700 -0.825 0.000 1.047 49 T CA 2.104 63.809 62.100 -0.659 0.000 1.139 49 T CB -0.548 67.651 68.868 -1.115 0.000 0.855 49 T HN 0.487 nan 8.240 nan 0.000 0.471 50 F N 0.353 120.120 119.950 -0.305 0.000 2.661 50 F HA 0.391 4.918 4.527 0.000 0.000 0.306 50 F C 1.112 176.676 175.800 -0.393 0.000 1.094 50 F CA -0.691 57.123 58.000 -0.311 0.000 1.254 50 F CB 0.137 38.941 39.000 -0.327 0.000 1.040 50 F HN 0.011 nan 8.300 nan 0.000 0.562 51 N N 0.480 118.952 118.700 -0.379 0.000 2.541 51 N HA 0.250 4.990 4.740 0.000 0.000 0.297 51 N C -0.340 175.092 175.510 -0.130 0.000 1.503 51 N CA 0.271 53.071 53.050 -0.417 0.000 0.919 51 N CB 1.245 39.031 38.487 -1.169 0.000 1.305 51 N HN 0.142 nan 8.380 nan 0.000 0.501 58 S N 0.282 115.678 115.700 -0.505 0.000 2.377 58 S HA -0.008 4.463 4.470 0.000 0.000 0.223 58 S C 1.620 176.080 174.600 -0.234 0.000 1.030 58 S CA 0.826 58.910 58.200 -0.193 0.000 0.970 58 S CB -0.288 63.009 63.200 0.163 0.000 0.830 58 S HN 0.495 nan 8.310 nan 0.000 0.473 59 F N 1.934 121.662 119.950 -0.370 0.000 2.502 59 F HA 0.373 4.900 4.527 0.000 0.000 0.298 59 F C 1.972 177.547 175.800 -0.374 0.000 1.111 59 F CA 0.171 57.967 58.000 -0.341 0.000 1.445 59 F CB -0.755 37.997 39.000 -0.412 0.000 1.081 59 F HN 0.122 nan 8.300 nan 0.000 0.558 60 A N 0.969 123.229 122.820 -0.934 0.000 2.168 60 A HA -0.022 4.298 4.320 0.000 0.000 0.215 60 A C 1.854 179.163 177.584 -0.458 0.000 1.152 60 A CA 0.964 52.470 52.037 -0.884 0.000 0.716 60 A CB -0.636 17.701 19.000 -1.104 0.000 0.794 60 A HN 0.554 nan 8.150 nan 0.000 0.465 61 K N -0.488 119.732 120.400 -0.299 0.000 2.358 61 K HA 0.382 4.702 4.320 0.000 0.000 0.197 61 K C 0.840 177.386 176.600 -0.090 0.000 1.025 61 K CA 0.016 56.204 56.287 -0.165 0.000 1.104 61 K CB 0.243 32.657 32.500 -0.144 0.000 0.855 61 K HN 0.364 nan 8.250 nan 0.000 0.531 62 L N 0.676 121.851 121.223 -0.079 0.000 2.529 62 L HA 0.205 4.545 4.340 0.000 0.000 0.223 62 L C 0.325 177.209 176.870 0.024 0.000 1.113 62 L CA 0.147 54.991 54.840 0.008 0.000 0.861 62 L CB -0.022 42.074 42.059 0.060 0.000 1.012 62 L HN 0.110 nan 8.230 nan 0.000 0.461 63 L N 0.295 121.502 121.223 -0.026 0.000 2.322 63 L HA 0.439 4.779 4.340 0.000 0.000 0.279 63 L C -0.264 176.637 176.870 0.051 0.000 1.036 63 L CA -0.518 54.333 54.840 0.018 0.000 0.807 63 L CB 1.560 43.586 42.059 -0.056 0.000 1.226 63 L HN 0.031 nan 8.230 nan 0.000 0.433 64 R N 1.113 121.670 120.500 0.094 0.000 2.732 64 R HA 0.357 4.697 4.340 0.000 0.000 0.278 64 R C 0.150 176.530 176.300 0.134 0.000 0.976 64 R CA -0.854 55.303 56.100 0.096 0.000 0.963 64 R CB 0.759 31.099 30.300 0.067 0.000 1.150 64 R HN 0.605 nan 8.270 nan 0.000 0.478 65 N N 0.212 118.981 118.700 0.114 0.000 2.714 65 N HA -0.244 4.496 4.740 0.000 0.000 0.250 65 N C -1.240 174.349 175.510 0.132 0.000 1.117 65 N CA 0.321 53.429 53.050 0.097 0.000 0.719 65 N CB -0.813 37.715 38.487 0.070 0.000 1.081 65 N HN 0.488 nan 8.380 nan 0.000 0.557 66 F N 1.220 121.181 119.950 0.018 0.000 2.506 66 F HA 0.382 4.909 4.527 0.000 0.000 0.371 66 F C 0.431 176.238 175.800 0.011 0.000 1.078 66 F CA -0.653 57.360 58.000 0.022 0.000 1.195 66 F CB 0.331 39.341 39.000 0.016 0.000 1.099 66 F HN 0.132 nan 8.300 nan 0.000 0.548 67 N N 8.380 126.684 118.700 -0.661 0.000 2.524 67 N HA 0.437 5.177 4.740 0.000 0.000 0.261 67 N C -2.947 172.064 175.510 -0.832 0.000 0.998 67 N CA -2.407 50.306 53.050 -0.562 0.000 0.915 67 N CB 1.362 39.694 38.487 -0.258 0.000 1.187 67 N HN 0.182 nan 8.380 nan 0.000 0.507 71 L N 2.557 123.769 121.223 -0.017 0.000 2.325 71 L HA 0.438 4.778 4.340 0.000 0.000 0.284 71 L C -0.429 176.523 176.870 0.136 0.000 1.089 71 L CA 0.314 55.198 54.840 0.074 0.000 0.836 71 L CB 0.541 42.638 42.059 0.064 0.000 1.184 71 L HN 0.013 nan 8.230 nan 0.000 0.444 72 L N 5.128 126.475 121.223 0.207 0.000 2.307 72 L HA 0.361 4.702 4.340 0.000 0.000 0.284 72 L C 0.027 177.045 176.870 0.246 0.000 1.023 72 L CA -0.609 54.361 54.840 0.215 0.000 0.810 72 L CB 1.281 43.474 42.059 0.224 0.000 1.231 72 L HN 0.557 nan 8.230 nan 0.000 0.423 73 H N 2.513 121.639 119.070 0.094 0.000 3.004 73 H HA 0.107 4.663 4.556 0.000 0.000 0.267 73 H C 0.724 175.987 175.328 -0.108 0.000 1.165 73 H CA -0.165 55.861 56.048 -0.037 0.000 1.450 73 H CB 1.109 30.833 29.762 -0.065 0.000 1.488 73 H HN 0.864 nan 8.280 nan 0.000 0.478 74 G N 3.834 112.419 108.800 -0.357 0.000 2.545 74 G HA2 0.010 3.970 3.960 0.000 0.000 0.212 74 G HA3 0.010 3.970 3.960 0.000 0.000 0.212 74 G C -0.029 174.808 174.900 -0.105 0.000 1.144 74 G CA 0.006 44.818 45.100 -0.479 0.000 0.813 74 G HN 0.585 nan 8.290 nan 0.000 0.531 75 E N -1.236 118.867 120.200 -0.161 0.000 2.390 75 E HA 0.493 4.843 4.350 0.000 0.000 0.277 75 E C -1.959 174.647 176.600 0.010 0.000 0.939 75 E CA -0.744 55.595 56.400 -0.102 0.000 0.769 75 E CB 2.418 32.100 29.700 -0.030 0.000 1.251 75 E HN 0.188 nan 8.360 nan 0.000 0.450 76 H N 0.569 119.617 119.070 -0.038 0.000 2.856 76 H HA 0.383 4.939 4.556 0.000 0.000 0.355 76 H C -2.094 173.418 175.328 0.306 0.000 1.079 76 H CA -0.561 55.567 56.048 0.134 0.000 1.240 76 H CB 1.138 30.901 29.762 0.002 0.000 1.701 76 H HN 0.528 nan 8.280 nan 0.000 0.527 77 Y N 5.522 125.698 120.300 -0.206 0.000 2.425 77 Y HA 0.576 5.126 4.550 0.000 0.000 0.344 77 Y C -2.082 173.811 175.900 -0.011 0.000 0.969 77 Y CA -1.034 57.086 58.100 0.034 0.000 1.052 77 Y CB 1.178 39.673 38.460 0.059 0.000 1.215 77 Y HN 0.699 nan 8.280 nan 0.000 0.451 78 L N 6.538 127.438 121.223 -0.538 0.000 2.431 78 L HA 0.640 4.980 4.340 0.000 0.000 0.266 78 L C -1.849 174.707 176.870 -0.523 0.000 0.978 78 L CA -0.717 53.931 54.840 -0.320 0.000 0.822 78 L CB 1.900 44.071 42.059 0.187 0.000 1.310 78 L HN 0.792 nan 8.230 nan 0.000 0.409 79 K N 3.441 123.664 120.400 -0.295 0.000 2.427 79 K HA 0.682 5.002 4.320 0.000 0.000 0.252 79 K C -1.877 174.695 176.600 -0.048 0.000 0.931 79 K CA -0.665 55.492 56.287 -0.217 0.000 0.793 79 K CB 2.276 34.596 32.500 -0.300 0.000 1.211 79 K HN 0.436 nan 8.250 nan 0.000 0.426 80 V N 5.263 125.156 119.914 -0.035 0.000 2.370 80 V HA 0.227 4.347 4.120 0.000 0.000 0.279 80 V C 0.536 176.560 176.094 -0.116 0.000 1.029 80 V CA -0.505 61.811 62.300 0.027 0.000 0.870 80 V CB 1.132 33.101 31.823 0.243 0.000 0.984 80 V HN 0.889 nan 8.190 nan 0.000 0.451 81 H N 1.721 120.810 119.070 0.031 0.000 2.582 81 H HA 0.184 4.740 4.556 0.000 0.000 0.269 81 H C 0.870 176.225 175.328 0.045 0.000 0.962 81 H CA 0.388 56.463 56.048 0.045 0.000 1.230 81 H CB 1.155 30.934 29.762 0.028 0.000 1.445 81 H HN 0.549 nan 8.280 nan 0.000 0.528 82 S N 0.868 116.625 115.700 0.095 0.000 2.640 82 S HA 0.184 4.654 4.470 0.000 0.000 0.320 82 S C -1.283 173.326 174.600 0.014 0.000 1.097 82 S CA -0.689 57.537 58.200 0.043 0.000 1.092 82 S CB 0.687 63.867 63.200 -0.034 0.000 0.988 82 S HN 0.336 nan 8.310 nan 0.000 0.470 83 W N 7.278 128.537 121.300 -0.069 0.000 2.529 83 W HA 0.480 5.140 4.660 0.000 0.000 0.321 83 W C -2.288 174.195 176.519 -0.060 0.000 1.047 83 W CA -1.906 55.395 57.345 -0.074 0.000 1.216 83 W CB 1.490 30.913 29.460 -0.062 0.000 1.357 83 W HN 0.562 nan 8.180 nan 0.000 0.489 84 P HA 0.344 nan 4.420 nan 0.000 0.276 84 P C -2.606 174.179 177.300 -0.858 0.000 1.244 84 P CA -1.033 61.162 63.100 -1.509 0.000 0.801 84 P CB 0.537 31.635 31.700 -1.003 0.000 1.006 85 P HA 0.191 nan 4.420 nan 0.000 0.272 85 P C -2.383 174.711 177.300 -0.344 0.000 1.223 85 P CA -1.165 61.617 63.100 -0.530 0.000 0.784 85 P CB -0.753 30.673 31.700 -0.456 0.000 0.923 86 P HA 0.102 nan 4.420 nan 0.000 0.277 86 P C 0.602 177.906 177.300 0.006 0.000 1.240 86 P CA -0.062 63.000 63.100 -0.063 0.000 0.798 86 P CB 0.378 32.105 31.700 0.045 0.000 0.979 87 T N -2.338 112.191 114.554 -0.041 0.000 3.086 87 T HA 0.167 4.517 4.350 0.000 0.000 0.250 87 T C 0.385 175.131 174.700 0.078 0.000 1.074 87 T CA -0.080 61.998 62.100 -0.036 0.000 0.988 87 T CB -0.185 68.605 68.868 -0.129 0.000 0.988 87 T HN 0.662 nan 8.240 nan 0.000 0.530 88 E N -0.835 119.312 120.200 -0.089 0.000 2.401 88 E HA 0.608 4.958 4.350 0.000 0.000 0.280 88 E C -0.378 175.716 176.600 -0.844 0.000 1.039 88 E CA -1.164 54.896 56.400 -0.566 0.000 0.814 88 E CB 1.261 30.782 29.700 -0.297 0.000 1.275 88 E HN 0.296 nan 8.360 nan 0.000 0.448 89 G N 0.745 108.809 108.800 -1.228 0.000 2.350 89 G HA2 0.173 4.133 3.960 0.000 0.000 0.282 89 G HA3 0.173 4.133 3.960 0.000 0.000 0.282 89 G C -1.705 172.783 174.900 -0.686 0.000 1.314 89 G CA -0.813 43.828 45.100 -0.765 0.000 0.915 89 G HN 0.525 nan 8.290 nan 0.000 0.499 90 E N -0.160 119.882 120.200 -0.263 0.000 2.218 90 E HA 0.569 4.919 4.350 0.000 0.000 0.263 90 E C -0.437 176.202 176.600 0.064 0.000 0.879 90 E CA -0.674 55.681 56.400 -0.075 0.000 0.762 90 E CB 2.081 31.750 29.700 -0.051 0.000 1.166 90 E HN 0.708 nan 8.360 nan 0.000 0.415 91 I N -0.254 120.424 120.570 0.179 0.000 2.608 91 I HA 0.581 4.751 4.170 0.000 0.000 0.295 91 I C -0.913 175.310 176.117 0.177 0.000 1.049 91 I CA -0.976 60.444 61.300 0.199 0.000 1.063 91 I CB 2.007 40.182 38.000 0.292 0.000 1.248 91 I HN 0.206 nan 8.210 nan 0.000 0.424 92 K N 3.726 124.194 120.400 0.114 0.000 2.274 92 K HA 0.549 4.869 4.320 0.000 0.000 0.262 92 K C -1.118 175.501 176.600 0.033 0.000 0.961 92 K CA -0.307 56.028 56.287 0.079 0.000 0.833 92 K CB 1.791 34.322 32.500 0.051 0.000 1.102 92 K HN 0.828 nan 8.250 nan 0.000 0.436 93 T N 2.714 117.265 114.554 -0.005 0.000 2.797 93 T HA 0.275 4.625 4.350 0.000 0.000 0.279 93 T C -0.791 173.775 174.700 -0.223 0.000 0.991 93 T CA -0.433 61.569 62.100 -0.163 0.000 0.979 93 T CB 1.501 70.204 68.868 -0.274 0.000 0.943 93 T HN 0.491 nan 8.240 nan 0.000 0.444 94 T N 3.967 118.364 114.554 -0.261 0.000 2.771 94 T HA 0.550 4.900 4.350 0.000 0.000 0.281 94 T C -0.590 173.922 174.700 -0.314 0.000 0.982 94 T CA -0.397 61.598 62.100 -0.175 0.000 0.978 94 T CB 0.170 68.993 68.868 -0.076 0.000 0.930 94 T HN 0.315 nan 8.240 nan 0.000 0.447 95 F N 2.324 122.257 119.950 -0.028 0.000 2.421 95 F HA 0.545 5.072 4.527 0.000 0.000 0.337 95 F C 0.894 176.656 175.800 -0.063 0.000 1.105 95 F CA -0.809 57.140 58.000 -0.085 0.000 1.049 95 F CB 1.281 40.275 39.000 -0.010 0.000 1.139 95 F HN 0.312 nan 8.300 nan 0.000 0.479 96 E N 3.289 123.510 120.200 0.035 0.000 2.308 96 E HA 0.284 4.634 4.350 0.000 0.000 0.275 96 E C -2.845 173.797 176.600 0.070 0.000 0.890 96 E CA -2.155 54.273 56.400 0.048 0.000 0.754 96 E CB 2.359 32.069 29.700 0.018 0.000 1.207 96 E HN 0.153 nan 8.360 nan 0.000 0.426 97 P HA 0.248 nan 4.420 nan 0.000 0.271 97 P C 0.400 177.781 177.300 0.136 0.000 1.216 97 P CA 0.024 63.240 63.100 0.193 0.000 0.771 97 P CB 1.105 32.767 31.700 -0.062 0.000 0.864 98 I N 1.310 122.029 120.570 0.248 0.000 3.039 98 I HA 0.224 4.394 4.170 0.000 0.000 0.270 98 I C 0.908 177.230 176.117 0.342 0.000 1.150 98 I CA 0.592 62.048 61.300 0.260 0.000 1.448 98 I CB 0.227 38.321 38.000 0.155 0.000 1.197 98 I HN 0.372 nan 8.210 nan 0.000 0.450 99 A N 0.412 123.421 122.820 0.313 0.000 2.577 99 A HA 0.597 4.917 4.320 0.000 0.000 0.297 99 A C -0.563 177.153 177.584 0.220 0.000 1.060 99 A CA -0.387 51.792 52.037 0.238 0.000 0.697 99 A CB 0.938 20.011 19.000 0.122 0.000 1.281 99 A HN 0.098 nan 8.150 nan 0.000 0.402 100 T N -0.703 113.968 114.554 0.194 0.000 2.824 100 T HA 0.764 5.115 4.350 0.000 0.000 0.282 100 T C -0.622 174.136 174.700 0.096 0.000 0.993 100 T CA -0.511 61.680 62.100 0.153 0.000 0.967 100 T CB 1.511 70.484 68.868 0.176 0.000 0.960 100 T HN 0.685 nan 8.240 nan 0.000 0.441 101 T N 5.699 120.308 114.554 0.091 0.000 2.930 101 T HA 0.508 4.858 4.350 0.000 0.000 0.313 101 T C -2.857 171.881 174.700 0.063 0.000 1.019 101 T CA -1.108 61.029 62.100 0.062 0.000 1.004 101 T CB 1.527 70.427 68.868 0.053 0.000 0.987 101 T HN 0.551 nan 8.240 nan 0.000 0.456 102 P HA 0.396 nan 4.420 nan 0.000 0.285 102 P C -0.936 176.381 177.300 0.029 0.000 1.259 102 P CA -0.754 62.375 63.100 0.049 0.000 0.794 102 P CB 1.014 32.742 31.700 0.046 0.000 0.940 103 K N 2.816 123.231 120.400 0.024 0.000 2.484 103 K HA 0.468 4.788 4.320 0.000 0.000 0.226 103 K C 1.052 177.657 176.600 0.009 0.000 1.031 103 K CA -0.357 55.934 56.287 0.006 0.000 1.026 103 K CB 0.535 33.028 32.500 -0.011 0.000 1.412 103 K HN 0.751 nan 8.250 nan 0.000 0.492 104 G N 1.623 110.429 108.800 0.011 0.000 2.660 104 G HA2 -0.444 3.516 3.960 0.000 0.000 0.321 104 G HA3 -0.444 3.516 3.960 0.000 0.000 0.321 104 G C 0.897 175.813 174.900 0.026 0.000 1.246 104 G CA 1.057 46.166 45.100 0.015 0.000 1.000 104 G HN 0.557 nan 8.290 nan 0.000 0.550 105 T N -1.470 113.101 114.554 0.027 0.000 3.122 105 T HA 0.329 4.680 4.350 0.000 0.000 0.250 105 T C 0.677 175.407 174.700 0.049 0.000 1.067 105 T CA 0.852 62.976 62.100 0.040 0.000 0.966 105 T CB 0.110 68.999 68.868 0.035 0.000 1.002 105 T HN 0.650 nan 8.240 nan 0.000 0.542 106 N N 1.779 120.503 118.700 0.039 0.000 2.437 106 N HA 0.347 5.087 4.740 0.000 0.000 0.243 106 N C -1.039 174.508 175.510 0.063 0.000 1.041 106 N CA -0.357 52.720 53.050 0.045 0.000 0.940 106 N CB 0.824 39.318 38.487 0.011 0.000 1.133 106 N HN 0.076 nan 8.380 nan 0.000 0.506 107 V N 3.286 123.266 119.914 0.109 0.000 2.532 107 V HA 0.473 4.593 4.120 0.000 0.000 0.295 107 V C -0.030 176.178 176.094 0.190 0.000 1.041 107 V CA -0.846 61.534 62.300 0.134 0.000 0.926 107 V CB 1.758 33.672 31.823 0.152 0.000 0.992 107 V HN 0.311 nan 8.190 nan 0.000 0.457 108 V N 5.692 125.714 119.914 0.179 0.000 2.495 108 V HA 0.557 4.677 4.120 0.000 0.000 0.298 108 V C -0.415 175.793 176.094 0.190 0.000 1.031 108 V CA -0.398 62.055 62.300 0.255 0.000 0.871 108 V CB 1.677 33.644 31.823 0.241 0.000 0.988 108 V HN 0.682 nan 8.190 nan 0.000 0.432 109 I N 4.607 125.285 120.570 0.180 0.000 2.436 109 I HA 0.506 4.676 4.170 0.000 0.000 0.289 109 I C -0.572 175.596 176.117 0.085 0.000 1.010 109 I CA -0.683 60.681 61.300 0.106 0.000 1.098 109 I CB 2.213 40.203 38.000 -0.017 0.000 1.266 109 I HN 0.291 nan 8.210 nan 0.000 0.434 110 V N 5.102 125.081 119.914 0.109 0.000 2.398 110 V HA 0.380 4.500 4.120 0.000 0.000 0.286 110 V C -0.742 175.466 176.094 0.190 0.000 1.026 110 V CA -0.638 61.722 62.300 0.099 0.000 0.868 110 V CB 1.283 33.159 31.823 0.088 0.000 0.982 110 V HN 0.595 nan 8.190 nan 0.000 0.443 111 H N 2.514 121.617 119.070 0.056 0.000 2.547 111 H HA 0.743 5.299 4.556 0.000 0.000 0.342 111 H C 0.070 175.504 175.328 0.176 0.000 1.048 111 H CA -0.004 56.139 56.048 0.159 0.000 1.204 111 H CB 1.797 31.713 29.762 0.258 0.000 1.493 111 H HN 0.833 nan 8.280 nan 0.000 0.511 112 G N 2.120 110.825 108.800 -0.158 0.000 2.453 112 G HA2 0.542 4.502 3.960 0.000 0.000 0.323 112 G HA3 0.542 4.502 3.960 0.000 0.000 0.323 112 G C -1.193 173.602 174.900 -0.174 0.000 1.198 112 G CA -0.374 44.673 45.100 -0.089 0.000 0.959 112 G HN 0.773 nan 8.290 nan 0.000 0.482 113 S N 0.100 115.736 115.700 -0.108 0.000 2.588 113 S HA 0.777 5.247 4.470 0.000 0.000 0.275 113 S C -1.135 173.386 174.600 -0.132 0.000 1.130 113 S CA -1.030 57.021 58.200 -0.249 0.000 0.855 113 S CB 2.478 65.376 63.200 -0.503 0.000 1.116 113 S HN 0.555 nan 8.310 nan 0.000 0.472 114 K N 1.055 121.350 120.400 -0.176 0.000 2.507 114 K HA 0.587 4.907 4.320 0.000 0.000 0.251 114 K C -1.385 175.164 176.600 -0.085 0.000 0.943 114 K CA -0.584 55.656 56.287 -0.078 0.000 0.794 114 K CB 2.293 34.749 32.500 -0.072 0.000 1.188 114 K HN 0.607 nan 8.250 nan 0.000 0.428 115 S N 1.971 117.679 115.700 0.013 0.000 2.474 115 S HA 0.380 4.850 4.470 0.000 0.000 0.321 115 S C -0.306 174.340 174.600 0.077 0.000 1.080 115 S CA -0.852 57.385 58.200 0.062 0.000 1.106 115 S CB 1.079 64.385 63.200 0.177 0.000 0.984 115 S HN 0.435 nan 8.310 nan 0.000 0.464 116 V N 0.155 120.097 119.914 0.047 0.000 2.994 116 V HA 0.618 4.738 4.120 0.000 0.000 0.318 116 V C -0.199 175.927 176.094 0.053 0.000 1.085 116 V CA -1.109 61.210 62.300 0.031 0.000 0.998 116 V CB 1.625 33.450 31.823 0.002 0.000 1.063 116 V HN 0.676 nan 8.190 nan 0.000 0.447 117 D N 2.104 122.524 120.400 0.032 0.000 2.358 117 D HA 0.052 4.692 4.640 0.000 0.000 0.258 117 D C 0.806 177.119 176.300 0.021 0.000 1.223 117 D CA 0.341 54.359 54.000 0.031 0.000 0.886 117 D CB 1.003 41.806 40.800 0.005 0.000 1.120 117 D HN 0.776 nan 8.370 nan 0.000 0.482 118 N N 3.654 122.372 118.700 0.029 0.000 2.364 118 N HA -0.133 4.608 4.740 0.000 0.000 0.183 118 N C 1.121 176.635 175.510 0.006 0.000 1.022 118 N CA 1.187 54.251 53.050 0.023 0.000 0.883 118 N CB 0.232 38.738 38.487 0.032 0.000 0.965 118 N HN 0.395 nan 8.380 nan 0.000 0.438 119 K N -1.416 118.981 120.400 -0.005 0.000 2.242 119 K HA 0.116 4.436 4.320 0.000 0.000 0.200 119 K C 1.506 178.100 176.600 -0.010 0.000 1.050 119 K CA 1.068 57.348 56.287 -0.012 0.000 0.981 119 K CB 0.303 32.789 32.500 -0.023 0.000 0.795 119 K HN 0.222 nan 8.250 nan 0.000 0.477 120 S N -1.213 114.481 115.700 -0.009 0.000 2.559 120 S HA 0.193 4.663 4.470 0.000 0.000 0.226 120 S C 1.436 176.032 174.600 -0.006 0.000 1.030 120 S CA 0.327 58.522 58.200 -0.009 0.000 0.956 120 S CB 0.852 64.044 63.200 -0.013 0.000 0.900 120 S HN 0.342 nan 8.310 nan 0.000 0.510 121 G N 1.723 110.521 108.800 -0.003 0.000 2.189 121 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 121 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 121 G C -0.151 174.743 174.900 -0.010 0.000 0.975 121 G CA 0.456 45.553 45.100 -0.004 0.000 0.644 121 G HN 0.801 nan 8.290 nan 0.000 0.537 122 E N 0.301 120.495 120.200 -0.009 0.000 2.417 122 E HA 0.282 4.632 4.350 0.000 0.000 0.261 122 E C 0.547 177.137 176.600 -0.017 0.000 1.000 122 E CA -0.839 55.553 56.400 -0.013 0.000 0.919 122 E CB 0.193 29.886 29.700 -0.012 0.000 0.955 122 E HN 0.279 nan 8.360 nan 0.000 0.455 123 L N 6.935 128.138 121.223 -0.034 0.000 2.562 123 L HA -0.056 4.284 4.340 0.000 0.000 0.271 123 L C 0.423 177.287 176.870 -0.011 0.000 1.167 123 L CA 0.450 55.254 54.840 -0.061 0.000 0.917 123 L CB 0.354 42.305 42.059 -0.180 0.000 1.187 123 L HN 0.686 nan 8.230 nan 0.000 0.482 124 I N 4.852 125.418 120.570 -0.006 0.000 2.962 124 I HA 0.097 4.267 4.170 0.000 0.000 0.246 124 I C 0.067 176.117 176.117 -0.113 0.000 1.091 124 I CA 0.546 61.779 61.300 -0.111 0.000 1.469 124 I CB -0.868 37.024 38.000 -0.180 0.000 1.324 124 I HN 0.391 nan 8.210 nan 0.000 0.461 125 Y N 0.823 121.236 120.300 0.189 0.000 2.524 125 Y HA 0.521 5.071 4.550 0.000 0.000 0.344 125 Y C 0.382 176.418 175.900 0.227 0.000 1.012 125 Y CA -1.095 57.141 58.100 0.227 0.000 1.068 125 Y CB 1.713 40.250 38.460 0.128 0.000 1.249 125 Y HN -0.000 nan 8.280 nan 0.000 0.468 126 S N 1.653 117.631 115.700 0.462 0.000 2.548 126 S HA 0.663 5.133 4.470 0.000 0.000 0.286 126 S C -1.381 173.344 174.600 0.209 0.000 1.098 126 S CA -0.970 57.411 58.200 0.302 0.000 0.930 126 S CB 1.955 65.386 63.200 0.384 0.000 1.070 126 S HN 0.682 nan 8.310 nan 0.000 0.480 127 N N 0.915 119.704 118.700 0.148 0.000 2.229 127 N HA 0.407 5.147 4.740 0.000 0.000 0.298 127 N C -1.636 173.930 175.510 0.093 0.000 1.114 127 N CA -0.560 52.548 53.050 0.097 0.000 0.776 127 N CB 2.411 40.993 38.487 0.159 0.000 1.501 127 N HN 0.748 nan 8.380 nan 0.000 0.474 128 E N 0.805 121.020 120.200 0.025 0.000 2.265 128 E HA 0.508 4.858 4.350 0.000 0.000 0.262 128 E C -1.247 175.274 176.600 -0.132 0.000 0.889 128 E CA -0.761 55.659 56.400 0.033 0.000 0.789 128 E CB 2.181 31.953 29.700 0.121 0.000 1.221 128 E HN 0.554 nan 8.360 nan 0.000 0.414 129 A N 2.624 125.423 122.820 -0.036 0.000 2.288 129 A HA 0.592 4.912 4.320 0.000 0.000 0.320 129 A C -0.261 177.155 177.584 -0.280 0.000 1.217 129 A CA -0.495 51.510 52.037 -0.053 0.000 0.840 129 A CB 1.103 20.056 19.000 -0.079 0.000 1.179 129 A HN 0.449 nan 8.150 nan 0.000 0.504 130 T N 2.669 117.054 114.554 -0.281 0.000 2.794 130 T HA 0.563 4.913 4.350 0.000 0.000 0.280 130 T C -1.172 173.190 174.700 -0.563 0.000 0.987 130 T CA 0.260 62.178 62.100 -0.303 0.000 0.993 130 T CB 0.208 69.004 68.868 -0.121 0.000 0.939 130 T HN 0.414 nan 8.240 nan 0.000 0.449 131 Y N 1.824 122.033 120.300 -0.151 0.000 2.429 131 Y HA 0.642 5.192 4.550 0.000 0.000 0.342 131 Y C -0.516 175.367 175.900 -0.028 0.000 1.004 131 Y CA -1.643 56.339 58.100 -0.197 0.000 1.075 131 Y CB 1.118 39.468 38.460 -0.183 0.000 1.214 131 Y HN 0.480 nan 8.280 nan 0.000 0.455 132 F N 3.864 123.966 119.950 0.254 0.000 2.458 132 F HA 0.604 5.131 4.527 0.000 0.000 0.336 132 F C -0.218 175.683 175.800 0.168 0.000 1.114 132 F CA -1.848 56.254 58.000 0.170 0.000 0.987 132 F CB 1.497 40.576 39.000 0.132 0.000 1.130 132 F HN 0.304 nan 8.300 nan 0.000 0.458 133 I N 4.123 124.891 120.570 0.330 0.000 2.548 133 I HA 0.422 4.592 4.170 0.000 0.000 0.287 133 I C -0.695 175.518 176.117 0.159 0.000 1.103 133 I CA -0.656 60.779 61.300 0.225 0.000 1.049 133 I CB 1.003 39.156 38.000 0.255 0.000 1.232 133 I HN 0.438 nan 8.210 nan 0.000 0.429 134 R N 4.241 124.806 120.500 0.108 0.000 2.637 134 R HA 0.202 4.542 4.340 0.000 0.000 0.269 134 R C 0.495 176.826 176.300 0.052 0.000 1.089 134 R CA -0.323 55.818 56.100 0.068 0.000 1.177 134 R CB 0.186 30.513 30.300 0.045 0.000 1.091 134 R HN 0.845 nan 8.270 nan 0.000 0.540 135 N N -0.624 118.101 118.700 0.042 0.000 2.725 135 N HA -0.201 4.539 4.740 0.000 0.000 0.251 135 N C -1.554 173.988 175.510 0.052 0.000 1.031 135 N CA 0.566 53.636 53.050 0.033 0.000 0.720 135 N CB -0.897 37.597 38.487 0.011 0.000 0.930 135 N HN 0.546 nan 8.380 nan 0.000 0.543 136 C N 0.842 120.190 119.300 0.081 0.000 2.547 136 C HA 0.587 5.047 4.460 0.000 0.000 0.313 136 C C -0.186 174.868 174.990 0.107 0.000 1.191 136 C CA -0.719 58.374 59.018 0.125 0.000 1.474 136 C CB 1.499 29.352 27.740 0.188 0.000 2.081 136 C HN 0.513 nan 8.230 nan 0.000 0.476 137 Q N 3.154 123.018 119.800 0.107 0.000 2.290 137 Q HA 0.719 5.059 4.340 0.000 0.000 0.259 137 Q C -0.693 175.363 176.000 0.093 0.000 0.941 137 Q CA -0.166 55.688 55.803 0.084 0.000 0.912 137 Q CB 1.422 30.200 28.738 0.067 0.000 1.244 137 Q HN 0.971 nan 8.270 nan 0.000 0.441 138 A N 3.889 126.758 122.820 0.082 0.000 2.574 138 A HA 0.426 4.746 4.320 0.000 0.000 0.297 138 A C -1.475 176.150 177.584 0.069 0.000 1.062 138 A CA -0.870 51.217 52.037 0.084 0.000 0.686 138 A CB 1.533 20.595 19.000 0.104 0.000 1.285 138 A HN 0.761 nan 8.150 nan 0.000 0.403 139 D N 1.174 121.616 120.400 0.070 0.000 2.313 139 D HA 0.083 4.723 4.640 0.000 0.000 0.247 139 D C -0.297 176.031 176.300 0.046 0.000 1.094 139 D CA 0.056 54.088 54.000 0.052 0.000 0.925 139 D CB 0.960 41.791 40.800 0.051 0.000 1.188 139 D HN 0.547 nan 8.370 nan 0.000 0.430 140 N N 2.566 121.278 118.700 0.021 0.000 2.415 140 N HA -0.011 4.729 4.740 0.000 0.000 0.250 140 N C -1.030 174.458 175.510 -0.037 0.000 1.127 140 N CA 0.127 53.179 53.050 0.003 0.000 0.945 140 N CB 0.162 38.647 38.487 -0.003 0.000 1.196 140 N HN 0.141 nan 8.380 nan 0.000 0.499 141 K N 2.460 122.824 120.400 -0.060 0.000 2.468 141 K HA 0.366 4.686 4.320 0.000 0.000 0.252 141 K C -1.120 175.308 176.600 -0.287 0.000 0.932 141 K CA -0.737 55.417 56.287 -0.222 0.000 0.794 141 K CB 2.552 34.882 32.500 -0.283 0.000 1.241 141 K HN 0.111 nan 8.250 nan 0.000 0.428 142 V N 4.092 123.787 119.914 -0.365 0.000 2.384 142 V HA 0.285 4.405 4.120 0.000 0.000 0.287 142 V C -0.199 175.656 176.094 -0.398 0.000 1.020 142 V CA -0.466 61.681 62.300 -0.255 0.000 0.850 142 V CB 1.021 32.775 31.823 -0.116 0.000 0.987 142 V HN 0.722 nan 8.190 nan 0.000 0.436 143 Y N 2.719 123.045 120.300 0.043 0.000 2.498 143 Y HA 0.695 5.245 4.550 0.000 0.000 0.259 143 Y C 0.963 176.886 175.900 0.038 0.000 1.086 143 Y CA 0.491 58.618 58.100 0.045 0.000 1.287 143 Y CB 0.709 39.206 38.460 0.062 0.000 1.146 143 Y HN 0.673 nan 8.280 nan 0.000 0.523 144 A N -0.710 122.205 122.820 0.159 0.000 2.589 144 A HA 0.468 4.789 4.320 0.000 0.000 0.296 144 A C -1.537 176.084 177.584 0.062 0.000 1.062 144 A CA -0.929 51.170 52.037 0.104 0.000 0.686 144 A CB 0.719 19.786 19.000 0.112 0.000 1.282 144 A HN -0.054 nan 8.150 nan 0.000 0.404 145 D N 0.887 121.312 120.400 0.041 0.000 2.378 145 D HA 0.355 4.995 4.640 0.000 0.000 0.238 145 D C 0.115 176.425 176.300 0.016 0.000 1.180 145 D CA 0.563 54.576 54.000 0.021 0.000 0.895 145 D CB 0.507 41.318 40.800 0.018 0.000 1.192 145 D HN 0.451 nan 8.370 nan 0.000 0.438 146 R N 1.265 121.760 120.500 -0.010 0.000 2.637 146 R HA 0.432 4.772 4.340 0.000 0.000 0.291 146 R C -2.157 174.106 176.300 -0.062 0.000 0.963 146 R CA -1.616 54.457 56.100 -0.045 0.000 0.901 146 R CB 1.364 31.622 30.300 -0.070 0.000 1.160 146 R HN 0.292 nan 8.270 nan 0.000 0.457 147 P HA 0.025 nan 4.420 nan 0.000 0.269 147 P C 0.145 177.403 177.300 -0.071 0.000 1.209 147 P CA -0.046 63.024 63.100 -0.050 0.000 0.776 147 P CB 0.886 32.572 31.700 -0.023 0.000 0.876 148 A N 2.353 125.170 122.820 -0.005 0.000 1.940 148 A HA -0.227 4.093 4.320 0.000 0.000 0.219 148 A C 1.906 179.467 177.584 -0.038 0.000 1.176 148 A CA 1.296 53.313 52.037 -0.033 0.000 0.631 148 A CB -1.507 17.487 19.000 -0.010 0.000 0.814 148 A HN 0.577 nan 8.150 nan 0.000 0.446 149 F N 0.602 120.531 119.950 -0.035 0.000 2.216 149 F HA -0.050 4.477 4.527 0.000 0.000 0.300 149 F C 2.494 178.325 175.800 0.051 0.000 1.085 149 F CA 1.016 59.093 58.000 0.129 0.000 1.326 149 F CB -0.173 39.010 39.000 0.304 0.000 1.027 149 F HN 0.256 nan 8.300 nan 0.000 0.497 150 A N -0.885 121.871 122.820 -0.106 0.000 1.969 150 A HA -0.142 4.179 4.320 0.000 0.000 0.218 150 A C 2.042 179.540 177.584 -0.143 0.000 1.169 150 A CA 1.963 53.820 52.037 -0.300 0.000 0.635 150 A CB -1.249 17.294 19.000 -0.761 0.000 0.810 150 A HN 0.437 nan 8.150 nan 0.000 0.445 151 T N -3.092 111.353 114.554 -0.181 0.000 3.069 151 T HA 0.109 4.460 4.350 0.000 0.000 0.252 151 T C 0.600 175.127 174.700 -0.288 0.000 1.053 151 T CA -0.221 61.771 62.100 -0.179 0.000 0.964 151 T CB -0.381 68.402 68.868 -0.142 0.000 1.005 151 T HN 0.250 nan 8.240 nan 0.000 0.532 152 N N 2.028 120.436 118.700 -0.486 0.000 2.492 152 N HA 0.034 4.774 4.740 0.000 0.000 0.262 152 N C 0.831 175.854 175.510 -0.812 0.000 1.202 152 N CA 0.034 52.557 53.050 -0.879 0.000 0.926 152 N CB 1.103 38.559 38.487 -1.717 0.000 1.078 152 N HN 0.183 nan 8.380 nan 0.000 0.454 153 Q N 2.527 121.978 119.800 -0.581 0.000 2.331 153 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 153 Q C -0.176 175.692 176.000 -0.220 0.000 0.944 153 Q CA 0.120 55.732 55.803 -0.319 0.000 0.892 153 Q CB -0.158 28.448 28.738 -0.220 0.000 0.983 153 Q HN 0.655 nan 8.270 nan 0.000 0.482 154 F N 0.074 119.884 119.950 -0.233 0.000 2.943 154 F HA -0.237 4.290 4.527 0.000 0.000 0.258 154 F C -0.082 175.567 175.800 -0.252 0.000 0.995 154 F CA -0.042 57.803 58.000 -0.257 0.000 0.896 154 F CB -2.192 36.624 39.000 -0.306 0.000 0.821 154 F HN 0.017 nan 8.300 nan 0.000 0.828 155 L N 0.836 121.994 121.223 -0.107 0.000 2.455 155 L HA 0.345 4.686 4.340 0.000 0.000 0.272 155 L C 1.198 177.907 176.870 -0.268 0.000 1.174 155 L CA -0.089 54.650 54.840 -0.168 0.000 0.869 155 L CB 0.478 42.442 42.059 -0.159 0.000 1.130 155 L HN 0.449 nan 8.230 nan 0.000 0.474 156 A N 6.352 128.937 122.820 -0.392 0.000 2.546 156 A HA 0.340 4.660 4.320 0.000 0.000 0.243 156 A C -1.934 175.242 177.584 -0.679 0.000 1.063 156 A CA -0.933 50.615 52.037 -0.815 0.000 0.757 156 A CB -0.613 17.763 19.000 -1.040 0.000 0.991 156 A HN 0.501 nan 8.150 nan 0.000 0.503 157 P HA 0.125 nan 4.420 nan 0.000 0.271 157 P C 0.632 177.746 177.300 -0.309 0.000 1.244 157 P CA -0.418 62.422 63.100 -0.434 0.000 0.793 157 P CB 0.511 32.016 31.700 -0.325 0.000 0.984 158 K N 0.246 120.573 120.400 -0.122 0.000 2.097 158 K HA -0.069 4.251 4.320 0.000 0.000 0.205 158 K C 1.167 177.808 176.600 0.068 0.000 1.050 158 K CA 1.004 57.274 56.287 -0.029 0.000 0.938 158 K CB -0.352 32.140 32.500 -0.013 0.000 0.718 158 K HN 0.605 nan 8.250 nan 0.000 0.442 159 R N 0.766 121.335 120.500 0.114 0.000 2.863 159 R HA 0.288 4.628 4.340 0.000 0.000 0.273 159 R C 0.086 176.596 176.300 0.350 0.000 1.057 159 R CA 0.097 56.315 56.100 0.196 0.000 1.191 159 R CB 0.176 30.587 30.300 0.185 0.000 1.104 159 R HN -0.098 nan 8.270 nan 0.000 0.519 160 A N 1.987 124.946 122.820 0.233 0.000 2.448 160 A HA 0.276 4.596 4.320 0.000 0.000 0.239 160 A C -1.917 175.744 177.584 0.129 0.000 1.080 160 A CA -1.338 50.810 52.037 0.185 0.000 0.779 160 A CB -0.458 18.583 19.000 0.069 0.000 1.026 160 A HN 0.728 nan 8.150 nan 0.000 0.499 161 P HA 0.091 nan 4.420 nan 0.000 0.268 161 P C -0.347 176.697 177.300 -0.426 0.000 1.205 161 P CA -0.098 62.460 63.100 -0.904 0.000 0.771 161 P CB 0.634 31.741 31.700 -0.988 0.000 0.858 162 D N 0.281 120.460 120.400 -0.368 0.000 2.149 162 D HA -0.080 4.560 4.640 0.000 0.000 0.201 162 D C 0.290 176.628 176.300 0.064 0.000 0.972 162 D CA 1.834 55.811 54.000 -0.039 0.000 0.835 162 D CB -0.100 40.756 40.800 0.093 0.000 0.966 162 D HN 0.443 nan 8.370 nan 0.000 0.476 163 Y N 0.184 120.402 120.300 -0.137 0.000 2.534 163 Y HA 0.323 4.873 4.550 0.000 0.000 0.345 163 Y C -1.466 174.349 175.900 -0.142 0.000 1.031 163 Y CA -0.910 57.145 58.100 -0.075 0.000 1.022 163 Y CB 1.370 39.868 38.460 0.063 0.000 1.292 163 Y HN -0.186 nan 8.280 nan 0.000 0.459 164 Q N 3.722 123.026 119.800 -0.827 0.000 2.418 164 Q HA 0.789 5.129 4.340 0.000 0.000 0.282 164 Q C -2.401 173.054 176.000 -0.908 0.000 1.044 164 Q CA -1.212 54.171 55.803 -0.700 0.000 0.813 164 Q CB 2.981 31.486 28.738 -0.389 0.000 1.428 164 Q HN 0.646 nan 8.270 nan 0.000 0.402 165 V N 0.926 120.537 119.914 -0.505 0.000 2.969 165 V HA 0.388 4.508 4.120 0.000 0.000 0.304 165 V C -1.923 174.095 176.094 -0.127 0.000 1.192 165 V CA -0.510 61.613 62.300 -0.296 0.000 0.962 165 V CB 2.478 34.187 31.823 -0.190 0.000 1.045 165 V HN 0.919 nan 8.190 nan 0.000 0.428 166 D N 3.603 123.951 120.400 -0.087 0.000 2.198 166 D HA 0.546 5.186 4.640 0.000 0.000 0.245 166 D C -0.580 175.712 176.300 -0.014 0.000 1.079 166 D CA 0.174 54.151 54.000 -0.038 0.000 0.854 166 D CB 1.969 42.750 40.800 -0.033 0.000 1.148 166 D HN 0.336 nan 8.370 nan 0.000 0.456 167 V N 4.728 124.645 119.914 0.004 0.000 2.325 167 V HA 0.292 4.412 4.120 0.000 0.000 0.280 167 V C -2.273 173.832 176.094 0.018 0.000 1.016 167 V CA -1.735 60.572 62.300 0.011 0.000 0.818 167 V CB 1.366 33.197 31.823 0.013 0.000 1.019 167 V HN 0.363 nan 8.190 nan 0.000 0.434 168 P HA 0.155 nan 4.420 nan 0.000 0.267 168 P C -0.499 176.815 177.300 0.024 0.000 1.205 168 P CA 0.091 63.205 63.100 0.023 0.000 0.765 168 P CB 0.811 32.523 31.700 0.020 0.000 0.828 169 V N 3.240 123.173 119.914 0.032 0.000 2.328 169 V HA 0.191 4.311 4.120 0.000 0.000 0.278 169 V C 0.790 176.907 176.094 0.039 0.000 1.021 169 V CA -0.505 61.813 62.300 0.031 0.000 0.838 169 V CB 1.035 32.880 31.823 0.035 0.000 0.999 169 V HN 0.615 nan 8.190 nan 0.000 0.447 170 S N 3.068 118.789 115.700 0.034 0.000 2.558 170 S HA -0.032 4.438 4.470 0.000 0.000 0.291 170 S C 1.273 175.903 174.600 0.051 0.000 1.306 170 S CA 0.200 58.424 58.200 0.039 0.000 1.056 170 S CB 0.622 63.844 63.200 0.036 0.000 0.836 170 S HN 0.893 nan 8.310 nan 0.000 0.504 171 E N 1.666 121.896 120.200 0.051 0.000 2.265 171 E HA -0.127 4.223 4.350 0.000 0.000 0.196 171 E C 0.455 177.094 176.600 0.064 0.000 0.996 171 E CA 1.437 57.873 56.400 0.060 0.000 0.832 171 E CB 0.122 29.851 29.700 0.049 0.000 0.756 171 E HN 0.685 nan 8.360 nan 0.000 0.491 172 D N -0.445 119.989 120.400 0.057 0.000 2.363 172 D HA -0.023 4.617 4.640 0.000 0.000 0.214 172 D C 1.407 177.747 176.300 0.068 0.000 1.093 172 D CA -0.103 53.933 54.000 0.061 0.000 0.837 172 D CB 0.403 41.232 40.800 0.049 0.000 0.948 172 D HN 0.166 nan 8.370 nan 0.000 0.507 173 L N 1.835 123.098 121.223 0.067 0.000 2.012 173 L HA -0.121 4.219 4.340 0.000 0.000 0.210 173 L C 2.238 179.171 176.870 0.104 0.000 1.073 173 L CA 1.651 56.532 54.840 0.068 0.000 0.748 173 L CB -0.682 41.402 42.059 0.041 0.000 0.891 173 L HN -0.004 nan 8.230 nan 0.000 0.431 174 A N -0.598 122.299 122.820 0.129 0.000 1.940 174 A HA -0.172 4.148 4.320 0.000 0.000 0.219 174 A C 2.448 180.158 177.584 0.211 0.000 1.176 174 A CA 1.901 54.072 52.037 0.224 0.000 0.631 174 A CB -1.162 17.985 19.000 0.244 0.000 0.814 174 A HN 0.578 nan 8.150 nan 0.000 0.446 175 A N -0.918 121.984 122.820 0.136 0.000 1.972 175 A HA -0.008 4.312 4.320 0.000 0.000 0.219 175 A C 2.121 179.746 177.584 0.069 0.000 1.169 175 A CA 1.757 53.851 52.037 0.096 0.000 0.635 175 A CB -0.434 18.609 19.000 0.071 0.000 0.810 175 A HN 0.659 nan 8.150 nan 0.000 0.446 176 L N -2.406 118.859 121.223 0.070 0.000 2.102 176 L HA 0.063 4.403 4.340 0.000 0.000 0.202 176 L C 2.258 179.137 176.870 0.014 0.000 1.076 176 L CA 1.810 56.677 54.840 0.045 0.000 0.761 176 L CB -0.711 41.379 42.059 0.052 0.000 0.921 176 L HN 0.467 nan 8.230 nan 0.000 0.444 177 Y N 1.346 121.598 120.300 -0.080 0.000 2.224 177 Y HA -0.245 4.305 4.550 0.000 0.000 0.289 177 Y C 2.601 178.346 175.900 -0.258 0.000 1.146 177 Y CA 2.084 60.074 58.100 -0.184 0.000 1.182 177 Y CB -0.193 38.087 38.460 -0.300 0.000 0.983 177 Y HN 0.313 nan 8.280 nan 0.000 0.524 178 R N 0.084 120.480 120.500 -0.173 0.000 2.237 178 R HA -0.090 4.250 4.340 0.000 0.000 0.219 178 R C 1.670 177.844 176.300 -0.210 0.000 1.080 178 R CA 1.500 57.510 56.100 -0.151 0.000 0.995 178 R CB -0.935 29.448 30.300 0.138 0.000 0.875 178 R HN 0.405 nan 8.270 nan 0.000 0.462 179 L N 1.017 122.141 121.223 -0.165 0.000 2.362 179 L HA -0.034 4.306 4.340 0.000 0.000 0.219 179 L C 1.718 178.492 176.870 -0.159 0.000 1.134 179 L CA 0.842 55.611 54.840 -0.119 0.000 0.807 179 L CB -0.253 41.777 42.059 -0.048 0.000 0.927 179 L HN 0.229 nan 8.230 nan 0.000 0.447 180 S N -0.616 114.911 115.700 -0.288 0.000 2.561 180 S HA 0.084 4.554 4.470 0.000 0.000 0.225 180 S C 1.490 175.851 174.600 -0.398 0.000 0.977 180 S CA 0.959 58.990 58.200 -0.282 0.000 0.926 180 S CB 0.364 63.377 63.200 -0.311 0.000 0.769 180 S HN 0.708 nan 8.310 nan 0.000 0.533 181 G N 0.836 109.336 108.800 -0.501 0.000 3.302 181 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 181 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 181 G C -0.344 174.032 174.900 -0.873 0.000 1.008 181 G CA -0.335 44.426 45.100 -0.564 0.000 0.852 181 G HN 0.383 nan 8.290 nan 0.000 0.485 182 D N 1.358 121.095 120.400 -1.105 0.000 2.402 182 D HA 0.386 5.026 4.640 0.000 0.000 0.235 182 D C 1.456 177.660 176.300 -0.160 0.000 1.226 182 D CA -0.428 53.073 54.000 -0.832 0.000 0.918 182 D CB 0.494 40.956 40.800 -0.563 0.000 1.043 182 D HN 0.101 nan 8.370 nan 0.000 0.506 183 R N 2.399 122.817 120.500 -0.136 0.000 2.310 183 R HA 0.034 4.374 4.340 0.000 0.000 0.202 183 R C 0.488 176.750 176.300 -0.063 0.000 0.933 183 R CA -0.275 55.790 56.100 -0.058 0.000 1.054 183 R CB -0.824 29.430 30.300 -0.078 0.000 0.985 183 R HN 0.393 nan 8.270 nan 0.000 0.489 184 N N 3.252 121.920 118.700 -0.053 0.000 2.294 184 N HA -0.075 4.665 4.740 0.000 0.000 0.263 184 N C -1.510 173.805 175.510 -0.325 0.000 1.281 184 N CA -0.754 52.184 53.050 -0.187 0.000 0.846 184 N CB 1.069 39.456 38.487 -0.166 0.000 1.061 184 N HN -0.010 nan 8.380 nan 0.000 0.478 185 P HA -0.117 nan 4.420 nan 0.000 0.225 185 P C 1.747 178.832 177.300 -0.359 0.000 1.148 185 P CA 0.518 63.328 63.100 -0.485 0.000 0.779 185 P CB 0.343 31.535 31.700 -0.848 0.000 0.780 186 L N -0.290 120.680 121.223 -0.421 0.000 2.187 186 L HA -0.165 4.175 4.340 0.000 0.000 0.213 186 L C 1.890 178.515 176.870 -0.407 0.000 1.100 186 L CA 1.577 56.252 54.840 -0.275 0.000 0.765 186 L CB -0.583 41.188 42.059 -0.481 0.000 0.904 186 L HN 0.149 nan 8.230 nan 0.000 0.437 187 H N -2.155 116.798 119.070 -0.194 0.000 2.539 187 H HA 0.110 4.666 4.556 0.000 0.000 0.269 187 H C 1.207 176.503 175.328 -0.054 0.000 0.980 187 H CA 0.479 56.399 56.048 -0.212 0.000 1.152 187 H CB 0.988 30.437 29.762 -0.523 0.000 1.407 187 H HN 0.358 nan 8.280 nan 0.000 0.564 188 I N -0.567 120.018 120.570 0.025 0.000 5.139 188 I HA 0.061 4.231 4.170 0.000 0.000 0.334 188 I C -0.639 175.504 176.117 0.044 0.000 1.217 188 I CA 0.142 61.472 61.300 0.050 0.000 1.448 188 I CB 1.208 39.236 38.000 0.045 0.000 1.538 188 I HN -0.163 nan 8.210 nan 0.000 0.527 189 D N 1.739 122.161 120.400 0.036 0.000 2.412 189 D HA 0.330 4.970 4.640 0.000 0.000 0.224 189 D C -1.917 174.457 176.300 0.124 0.000 1.093 189 D CA -2.408 51.634 54.000 0.070 0.000 0.850 189 D CB 1.944 42.778 40.800 0.056 0.000 1.046 189 D HN 0.039 nan 8.370 nan 0.000 0.507 190 P HA -0.080 nan 4.420 nan 0.000 0.218 190 P C 1.045 178.410 177.300 0.108 0.000 1.149 190 P CA 0.699 63.861 63.100 0.103 0.000 0.817 190 P CB 0.399 32.143 31.700 0.073 0.000 0.785 191 N N -0.908 117.854 118.700 0.105 0.000 2.084 191 N HA -0.161 4.579 4.740 0.000 0.000 0.190 191 N C 1.624 177.199 175.510 0.109 0.000 1.030 191 N CA 1.058 54.163 53.050 0.091 0.000 0.849 191 N CB -1.146 37.391 38.487 0.083 0.000 1.012 191 N HN 0.138 nan 8.380 nan 0.000 0.423 192 F N 1.960 121.922 119.950 0.019 0.000 2.102 192 F HA -0.127 4.400 4.527 0.000 0.000 0.298 192 F C 2.351 178.179 175.800 0.047 0.000 1.105 192 F CA 1.461 59.471 58.000 0.016 0.000 1.239 192 F CB -0.371 38.623 39.000 -0.009 0.000 0.991 192 F HN 0.032 nan 8.300 nan 0.000 0.474 193 A N 0.217 123.179 122.820 0.237 0.000 1.908 193 A HA -0.224 4.096 4.320 0.000 0.000 0.218 193 A C 2.246 179.929 177.584 0.166 0.000 1.181 193 A CA 1.983 54.147 52.037 0.211 0.000 0.627 193 A CB -0.664 18.459 19.000 0.204 0.000 0.818 193 A HN 0.468 nan 8.150 nan 0.000 0.445 194 K N -0.968 119.487 120.400 0.092 0.000 2.103 194 K HA -0.035 4.285 4.320 0.000 0.000 0.204 194 K C 2.130 178.709 176.600 -0.035 0.000 1.052 194 K CA 0.805 57.121 56.287 0.049 0.000 0.945 194 K CB -0.388 32.135 32.500 0.038 0.000 0.722 194 K HN 0.462 nan 8.250 nan 0.000 0.443 195 G N 1.532 110.273 108.800 -0.099 0.000 2.442 195 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 195 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 195 G C 1.460 176.223 174.900 -0.228 0.000 1.141 195 G CA 0.982 45.973 45.100 -0.182 0.000 0.763 195 G HN 0.356 nan 8.290 nan 0.000 0.554 196 A N -0.637 122.038 122.820 -0.242 0.000 2.238 196 A HA 0.345 4.665 4.320 0.000 0.000 0.208 196 A C 1.429 178.910 177.584 -0.172 0.000 1.177 196 A CA 1.184 53.135 52.037 -0.143 0.000 0.804 196 A CB -0.083 18.938 19.000 0.035 0.000 0.823 196 A HN 0.196 nan 8.150 nan 0.000 0.482 197 K N -2.488 117.815 120.400 -0.162 0.000 3.434 197 K HA -0.155 4.165 4.320 0.000 0.000 0.303 197 K C -0.793 175.600 176.600 -0.345 0.000 1.351 197 K CA 0.825 56.963 56.287 -0.249 0.000 0.900 197 K CB -2.719 29.597 32.500 -0.306 0.000 1.385 197 K HN 0.482 nan 8.250 nan 0.000 0.477 198 F N 1.500 121.469 119.950 0.033 0.000 2.399 198 F HA 0.295 4.822 4.527 0.000 0.000 0.328 198 F C -0.657 175.204 175.800 0.102 0.000 1.084 198 F CA -2.161 55.909 58.000 0.116 0.000 1.053 198 F CB 0.593 39.688 39.000 0.159 0.000 1.209 198 F HN -0.251 nan 8.300 nan 0.000 0.502 199 P HA -0.044 nan 4.420 nan 0.000 0.225 199 P C -0.710 176.647 177.300 0.095 0.000 1.156 199 P CA 1.137 64.302 63.100 0.108 0.000 0.787 199 P CB 0.333 32.024 31.700 -0.015 0.000 0.802 200 K N -2.519 118.002 120.400 0.201 0.000 2.617 200 K HA 0.520 4.840 4.320 0.000 0.000 0.293 200 K C -3.486 173.290 176.600 0.293 0.000 1.034 200 K CA -2.318 54.075 56.287 0.177 0.000 0.884 200 K CB 0.135 32.673 32.500 0.062 0.000 1.541 200 K HN -0.391 nan 8.250 nan 0.000 0.409 201 P HA 0.105 nan 4.420 nan 0.000 0.268 201 P C -0.465 176.934 177.300 0.165 0.000 1.205 201 P CA -0.267 62.914 63.100 0.134 0.000 0.771 201 P CB 0.283 32.046 31.700 0.104 0.000 0.858 202 I N 0.301 120.845 120.570 -0.043 0.000 2.664 202 I HA 0.474 4.644 4.170 0.000 0.000 0.308 202 I C -0.199 175.905 176.117 -0.021 0.000 0.984 202 I CA -1.306 59.889 61.300 -0.175 0.000 1.213 202 I CB 0.846 38.542 38.000 -0.508 0.000 1.379 202 I HN 0.056 nan 8.210 nan 0.000 0.501 203 L N 3.602 124.758 121.223 -0.112 0.000 2.439 203 L HA 0.252 4.593 4.340 0.000 0.000 0.269 203 L C -0.116 176.567 176.870 -0.312 0.000 1.179 203 L CA 0.362 55.131 54.840 -0.118 0.000 0.828 203 L CB 0.013 42.017 42.059 -0.091 0.000 1.106 203 L HN 0.523 nan 8.230 nan 0.000 0.467 204 H N 2.977 121.655 119.070 -0.654 0.000 3.070 204 H HA 0.298 4.854 4.556 0.000 0.000 0.313 204 H C 0.801 175.851 175.328 -0.463 0.000 0.997 204 H CA 0.630 56.206 56.048 -0.786 0.000 1.438 204 H CB -0.088 29.270 29.762 -0.674 0.000 1.455 204 H HN 0.832 nan 8.280 nan 0.000 0.575 208 T N 0.213 114.710 114.554 -0.095 0.000 2.699 208 T HA -0.195 4.155 4.350 0.000 0.000 0.268 208 T C 1.218 176.017 174.700 0.165 0.000 1.036 208 T CA 2.512 64.642 62.100 0.049 0.000 1.147 208 T CB -0.490 68.438 68.868 0.100 0.000 0.862 208 T HN 0.677 nan 8.240 nan 0.000 0.446 209 Y N 1.471 121.832 120.300 0.100 0.000 2.163 209 Y HA 0.012 4.562 4.550 0.000 0.000 0.288 209 Y C 2.581 178.547 175.900 0.109 0.000 1.136 209 Y CA 1.361 59.557 58.100 0.161 0.000 1.147 209 Y CB -0.725 37.870 38.460 0.225 0.000 0.987 209 Y HN 0.196 nan 8.280 nan 0.000 0.509 210 G N -0.044 108.947 108.800 0.319 0.000 2.408 210 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 210 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 210 G C 1.647 176.576 174.900 0.049 0.000 1.150 210 G CA 1.058 46.281 45.100 0.205 0.000 0.776 210 G HN 0.434 nan 8.290 nan 0.000 0.542 211 L N 0.796 122.020 121.223 0.001 0.000 2.083 211 L HA -0.083 4.257 4.340 0.000 0.000 0.209 211 L C 3.190 180.044 176.870 -0.028 0.000 1.083 211 L CA 1.180 56.004 54.840 -0.027 0.000 0.752 211 L CB -0.259 41.783 42.059 -0.029 0.000 0.899 211 L HN 0.176 nan 8.230 nan 0.000 0.433 212 S N -0.131 115.547 115.700 -0.038 0.000 2.355 212 S HA -0.153 4.317 4.470 0.000 0.000 0.222 212 S C 2.226 176.675 174.600 -0.250 0.000 1.031 212 S CA 1.095 59.207 58.200 -0.147 0.000 0.993 212 S CB -0.351 62.766 63.200 -0.139 0.000 0.859 212 S HN 0.493 nan 8.310 nan 0.000 0.453 213 A N 2.267 124.984 122.820 -0.172 0.000 1.892 213 A HA -0.197 4.123 4.320 0.000 0.000 0.218 213 A C 2.097 179.750 177.584 0.115 0.000 1.188 213 A CA 1.734 53.762 52.037 -0.015 0.000 0.631 213 A CB -0.570 18.577 19.000 0.246 0.000 0.822 213 A HN 0.314 nan 8.150 nan 0.000 0.447 214 K N -0.123 120.307 120.400 0.051 0.000 2.026 214 K HA -0.109 4.211 4.320 0.000 0.000 0.208 214 K C 2.220 178.841 176.600 0.034 0.000 1.048 214 K CA 1.497 57.792 56.287 0.014 0.000 0.929 214 K CB -0.526 31.934 32.500 -0.066 0.000 0.713 214 K HN 0.373 nan 8.250 nan 0.000 0.439 215 A N 1.517 124.345 122.820 0.013 0.000 1.908 215 A HA -0.140 4.180 4.320 0.000 0.000 0.218 215 A C 2.373 179.996 177.584 0.065 0.000 1.181 215 A CA 1.371 53.434 52.037 0.043 0.000 0.627 215 A CB -0.581 18.442 19.000 0.038 0.000 0.818 215 A HN 0.317 nan 8.150 nan 0.000 0.445 216 L N -0.727 120.516 121.223 0.033 0.000 2.056 216 L HA -0.172 4.168 4.340 0.000 0.000 0.207 216 L C 2.486 179.467 176.870 0.186 0.000 1.078 216 L CA 1.255 56.164 54.840 0.116 0.000 0.749 216 L CB -0.530 41.495 42.059 -0.057 0.000 0.901 216 L HN 0.375 nan 8.230 nan 0.000 0.433 217 I N -0.184 120.500 120.570 0.189 0.000 2.208 217 I HA -0.321 3.849 4.170 0.000 0.000 0.245 217 I C 2.134 178.311 176.117 0.099 0.000 1.097 217 I CA 1.228 62.645 61.300 0.195 0.000 1.363 217 I CB -0.474 37.650 38.000 0.207 0.000 1.051 217 I HN 0.264 nan 8.210 nan 0.000 0.413 218 D N 0.790 121.230 120.400 0.068 0.000 2.133 218 D HA -0.239 4.402 4.640 0.000 0.000 0.195 218 D C 2.083 178.309 176.300 -0.124 0.000 0.997 218 D CA 1.474 55.484 54.000 0.016 0.000 0.840 218 D CB -0.125 40.694 40.800 0.032 0.000 0.947 218 D HN 0.198 nan 8.370 nan 0.000 0.452 219 K N -0.436 119.789 120.400 -0.292 0.000 2.078 219 K HA 0.029 4.349 4.320 0.000 0.000 0.203 219 K C 1.529 177.690 176.600 -0.731 0.000 1.043 219 K CA 0.851 56.697 56.287 -0.735 0.000 0.960 219 K CB -0.305 31.291 32.500 -1.505 0.000 0.761 219 K HN 0.060 nan 8.250 nan 0.000 0.448 220 F N -0.174 119.681 119.950 -0.158 0.000 2.731 220 F HA 0.413 4.940 4.527 0.000 0.000 0.298 220 F C 1.005 176.782 175.800 -0.038 0.000 1.106 220 F CA 0.400 58.340 58.000 -0.100 0.000 1.329 220 F CB 0.730 39.679 39.000 -0.084 0.000 1.100 220 F HN 0.256 nan 8.300 nan 0.000 0.592 224 N N -0.754 117.945 118.700 -0.002 0.000 2.171 224 N HA 0.277 5.017 4.740 0.000 0.000 0.212 224 N C -0.845 174.688 175.510 0.037 0.000 1.184 224 N CA -0.046 53.005 53.050 0.002 0.000 0.888 224 N CB 0.987 39.349 38.487 -0.208 0.000 1.038 224 N HN 0.810 nan 8.380 nan 0.000 0.517 225 E N 0.142 120.358 120.200 0.026 0.000 2.304 225 E HA 0.503 4.853 4.350 0.000 0.000 0.277 225 E C -1.856 174.587 176.600 -0.261 0.000 0.898 225 E CA -0.617 55.623 56.400 -0.266 0.000 0.764 225 E CB 2.378 31.658 29.700 -0.700 0.000 1.216 225 E HN 0.191 nan 8.360 nan 0.000 0.419 226 I N 2.853 123.345 120.570 -0.130 0.000 2.656 226 I HA 0.471 4.641 4.170 0.000 0.000 0.292 226 I C -1.894 174.383 176.117 0.267 0.000 1.144 226 I CA -0.517 60.766 61.300 -0.030 0.000 1.038 226 I CB 1.373 39.236 38.000 -0.227 0.000 1.244 226 I HN 0.282 nan 8.210 nan 0.000 0.420 227 K N 6.286 126.899 120.400 0.355 0.000 2.501 227 K HA 0.881 5.201 4.320 0.000 0.000 0.252 227 K C -2.192 174.458 176.600 0.083 0.000 0.934 227 K CA -0.434 56.082 56.287 0.381 0.000 0.797 227 K CB 2.289 35.149 32.500 0.601 0.000 1.270 227 K HN 0.765 nan 8.250 nan 0.000 0.431 228 A N 3.358 126.216 122.820 0.064 0.000 2.606 228 A HA 0.605 4.925 4.320 0.000 0.000 0.293 228 A C -1.590 175.821 177.584 -0.288 0.000 1.082 228 A CA -0.817 51.103 52.037 -0.195 0.000 0.685 228 A CB 1.570 20.386 19.000 -0.308 0.000 1.284 228 A HN 0.744 nan 8.150 nan 0.000 0.408 229 R N 0.637 120.938 120.500 -0.331 0.000 2.460 229 R HA 0.643 4.983 4.340 0.000 0.000 0.303 229 R C -1.668 174.395 176.300 -0.395 0.000 0.968 229 R CA -0.498 55.425 56.100 -0.295 0.000 0.889 229 R CB 0.581 30.824 30.300 -0.095 0.000 1.123 229 R HN 0.528 nan 8.270 nan 0.000 0.455 230 F N 2.497 122.443 119.950 -0.006 0.000 2.421 230 F HA 0.186 4.713 4.527 0.000 0.000 0.358 230 F C 1.269 177.091 175.800 0.036 0.000 1.115 230 F CA -0.202 57.797 58.000 -0.003 0.000 1.160 230 F CB 1.829 40.793 39.000 -0.060 0.000 1.123 230 F HN 0.583 nan 8.300 nan 0.000 0.508 231 T N -0.620 114.035 114.554 0.168 0.000 3.170 231 T HA 0.603 4.953 4.350 0.000 0.000 0.288 231 T C 0.214 174.974 174.700 0.098 0.000 0.992 231 T CA -0.126 62.041 62.100 0.112 0.000 0.909 231 T CB -0.090 68.801 68.868 0.040 0.000 1.133 231 T HN 0.875 nan 8.240 nan 0.000 0.530 232 G N 1.790 110.660 108.800 0.117 0.000 2.443 232 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 232 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 232 G C -0.821 174.110 174.900 0.052 0.000 1.613 232 G CA -0.914 44.235 45.100 0.082 0.000 0.879 232 G HN 0.680 nan 8.290 nan 0.000 0.632 233 I N -0.722 119.855 120.570 0.011 0.000 2.823 233 I HA 0.793 4.963 4.170 0.000 0.000 0.290 233 I C -0.417 175.593 176.117 -0.177 0.000 1.091 233 I CA -0.867 60.362 61.300 -0.118 0.000 1.365 233 I CB 1.391 39.268 38.000 -0.205 0.000 1.427 233 I HN 0.236 nan 8.210 nan 0.000 0.583 234 V N 3.939 123.688 119.914 -0.276 0.000 2.709 234 V HA 0.456 4.576 4.120 0.000 0.000 0.308 234 V C -0.675 175.195 176.094 -0.374 0.000 1.062 234 V CA -0.371 61.804 62.300 -0.209 0.000 0.901 234 V CB 1.683 33.464 31.823 -0.071 0.000 1.003 234 V HN 0.545 nan 8.190 nan 0.000 0.425 235 F N 3.847 123.817 119.950 0.033 0.000 2.450 235 F HA 0.595 5.122 4.527 0.000 0.000 0.332 235 F C -2.140 173.676 175.800 0.027 0.000 1.093 235 F CA -2.690 55.327 58.000 0.029 0.000 1.003 235 F CB 1.368 40.394 39.000 0.043 0.000 1.151 235 F HN 0.267 nan 8.300 nan 0.000 0.474 236 P HA 0.184 nan 4.420 nan 0.000 0.265 236 P C 0.677 178.059 177.300 0.137 0.000 1.193 236 P CA 1.001 64.183 63.100 0.137 0.000 0.765 236 P CB 0.610 32.383 31.700 0.122 0.000 0.823 237 G N 1.346 110.204 108.800 0.096 0.000 2.232 237 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 237 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 237 G C 0.150 175.098 174.900 0.079 0.000 0.996 237 G CA -0.334 44.812 45.100 0.077 0.000 0.626 237 G HN 0.537 nan 8.290 nan 0.000 0.509 238 E N 0.497 120.760 120.200 0.105 0.000 2.342 238 E HA 0.546 4.896 4.350 0.000 0.000 0.257 238 E C -0.364 176.280 176.600 0.074 0.000 1.150 238 E CA 0.042 56.504 56.400 0.103 0.000 0.926 238 E CB 0.734 30.524 29.700 0.149 0.000 1.074 238 E HN 0.118 nan 8.360 nan 0.000 0.449 239 T N 1.618 116.213 114.554 0.069 0.000 2.779 239 T HA 0.388 4.738 4.350 0.000 0.000 0.280 239 T C -0.171 174.567 174.700 0.062 0.000 0.987 239 T CA -0.589 61.543 62.100 0.053 0.000 0.966 239 T CB 0.382 69.275 68.868 0.040 0.000 0.933 239 T HN 0.194 nan 8.240 nan 0.000 0.442 240 L N 2.921 124.177 121.223 0.055 0.000 2.357 240 L HA 0.635 4.975 4.340 0.000 0.000 0.273 240 L C 0.565 177.470 176.870 0.059 0.000 1.080 240 L CA -0.893 53.989 54.840 0.070 0.000 0.803 240 L CB 1.025 43.124 42.059 0.066 0.000 1.174 240 L HN 0.426 nan 8.230 nan 0.000 0.443 241 R N 1.785 122.339 120.500 0.090 0.000 2.422 241 R HA 0.481 4.821 4.340 0.000 0.000 0.307 241 R C -1.619 174.742 176.300 0.102 0.000 1.004 241 R CA -0.532 55.600 56.100 0.052 0.000 0.882 241 R CB 1.438 31.750 30.300 0.020 0.000 1.164 241 R HN 0.441 nan 8.270 nan 0.000 0.489 242 V N 6.792 126.738 119.914 0.053 0.000 2.408 242 V HA 0.249 4.369 4.120 0.000 0.000 0.267 242 V C 0.207 176.313 176.094 0.019 0.000 1.047 242 V CA -0.390 61.966 62.300 0.094 0.000 0.937 242 V CB 1.010 32.866 31.823 0.055 0.000 0.999 242 V HN 0.633 nan 8.190 nan 0.000 0.472 243 L N 4.984 126.254 121.223 0.078 0.000 2.295 243 L HA 0.857 5.197 4.340 0.000 0.000 0.285 243 L C 0.234 177.039 176.870 -0.109 0.000 1.035 243 L CA -0.270 54.487 54.840 -0.139 0.000 0.806 243 L CB 1.503 43.456 42.059 -0.176 0.000 1.214 243 L HN 0.714 nan 8.230 nan 0.000 0.426 244 A N 3.826 126.463 122.820 -0.305 0.000 2.435 244 A HA 0.792 5.112 4.320 0.000 0.000 0.304 244 A C -1.745 175.692 177.584 -0.245 0.000 1.064 244 A CA -0.501 51.526 52.037 -0.017 0.000 0.727 244 A CB 1.447 20.615 19.000 0.279 0.000 1.284 244 A HN 0.724 nan 8.150 nan 0.000 0.415 245 W N 1.846 123.188 121.300 0.070 0.000 2.781 245 W HA 0.349 5.009 4.660 0.000 0.000 0.333 245 W C -0.157 176.317 176.519 -0.074 0.000 1.047 245 W CA -0.788 56.575 57.345 0.030 0.000 1.236 245 W CB 2.002 31.479 29.460 0.027 0.000 1.394 245 W HN 0.751 nan 8.180 nan 0.000 0.466 246 K N 2.827 123.293 120.400 0.110 0.000 2.292 246 K HA 0.051 4.371 4.320 0.000 0.000 0.290 246 K C 0.709 177.344 176.600 0.059 0.000 1.083 246 K CA 0.355 56.633 56.287 -0.014 0.000 0.918 246 K CB 0.755 33.264 32.500 0.015 0.000 1.089 246 K HN 0.349 nan 8.250 nan 0.000 0.473 247 E N 1.660 121.880 120.200 0.033 0.000 2.481 247 E HA -0.049 4.301 4.350 0.000 0.000 0.198 247 E C -0.186 176.436 176.600 0.037 0.000 1.027 247 E CA 0.018 56.447 56.400 0.048 0.000 0.900 247 E CB 0.516 30.245 29.700 0.048 0.000 0.993 247 E HN 0.639 nan 8.360 nan 0.000 0.482 248 S N 2.421 118.134 115.700 0.022 0.000 4.268 248 S HA -0.228 4.242 4.470 0.000 0.000 0.291 248 S C 0.129 174.752 174.600 0.037 0.000 0.440 248 S CA 0.380 58.594 58.200 0.023 0.000 1.363 248 S CB -0.633 62.581 63.200 0.023 0.000 1.853 248 S HN 0.179 nan 8.310 nan 0.000 0.331 249 D N 3.763 124.196 120.400 0.054 0.000 3.139 249 D HA 0.212 4.852 4.640 0.000 0.000 0.268 249 D C -0.019 176.317 176.300 0.060 0.000 1.322 249 D CA -0.332 53.705 54.000 0.061 0.000 0.940 249 D CB -0.260 40.591 40.800 0.085 0.000 1.050 249 D HN 0.542 nan 8.370 nan 0.000 0.503 250 D N 0.747 121.167 120.400 0.032 0.000 2.701 250 D HA -0.179 4.461 4.640 0.000 0.000 0.235 250 D C -0.706 175.602 176.300 0.012 0.000 1.155 250 D CA 0.937 54.944 54.000 0.011 0.000 0.649 250 D CB -1.101 39.699 40.800 0.000 0.000 1.050 250 D HN 0.290 nan 8.370 nan 0.000 0.425 251 T N 0.845 115.408 114.554 0.015 0.000 2.812 251 T HA 0.490 4.840 4.350 0.000 0.000 0.282 251 T C 0.319 174.975 174.700 -0.073 0.000 0.990 251 T CA -0.650 61.466 62.100 0.027 0.000 0.960 251 T CB 1.623 70.559 68.868 0.113 0.000 0.948 251 T HN -0.051 nan 8.240 nan 0.000 0.438 252 I N 4.111 124.593 120.570 -0.146 0.000 2.330 252 I HA 0.360 4.530 4.170 0.000 0.000 0.289 252 I C 0.182 176.251 176.117 -0.080 0.000 1.001 252 I CA -0.910 60.254 61.300 -0.227 0.000 1.193 252 I CB 1.136 38.826 38.000 -0.518 0.000 1.345 252 I HN 0.317 nan 8.210 nan 0.000 0.461 253 V N 7.981 127.909 119.914 0.023 0.000 2.546 253 V HA 0.462 4.582 4.120 0.000 0.000 0.284 253 V C -0.061 176.261 176.094 0.380 0.000 1.050 253 V CA -0.253 62.088 62.300 0.069 0.000 0.981 253 V CB 1.187 33.032 31.823 0.037 0.000 0.990 253 V HN 0.637 nan 8.190 nan 0.000 0.474 254 F N 2.259 122.270 119.950 0.101 0.000 2.685 254 F HA 0.827 5.354 4.527 0.000 0.000 0.315 254 F C -0.847 175.082 175.800 0.215 0.000 1.126 254 F CA -1.082 57.053 58.000 0.226 0.000 0.950 254 F CB 1.866 40.911 39.000 0.074 0.000 1.360 254 F HN 0.379 nan 8.300 nan 0.000 0.469 255 Q N 0.306 120.386 119.800 0.467 0.000 2.389 255 Q HA 0.569 4.909 4.340 0.000 0.000 0.277 255 Q C -1.658 174.592 176.000 0.416 0.000 1.082 255 Q CA -1.175 54.799 55.803 0.285 0.000 0.810 255 Q CB 2.868 31.840 28.738 0.390 0.000 1.374 255 Q HN 0.775 nan 8.270 nan 0.000 0.422 256 T N 1.789 116.494 114.554 0.252 0.000 2.809 256 T HA 0.348 4.698 4.350 0.000 0.000 0.296 256 T C -0.839 173.926 174.700 0.108 0.000 1.015 256 T CA -0.595 61.650 62.100 0.242 0.000 0.954 256 T CB 0.262 69.265 68.868 0.225 0.000 0.950 256 T HN 0.340 nan 8.240 nan 0.000 0.450 257 H N 1.265 120.395 119.070 0.100 0.000 2.481 257 H HA 0.425 4.981 4.556 0.000 0.000 0.339 257 H C -0.299 175.072 175.328 0.071 0.000 1.131 257 H CA -0.623 55.473 56.048 0.081 0.000 1.301 257 H CB 1.690 31.494 29.762 0.070 0.000 1.476 257 H HN 0.264 nan 8.280 nan 0.000 0.529 258 V N 4.167 124.174 119.914 0.155 0.000 2.348 258 V HA -0.026 4.095 4.120 0.000 0.000 0.270 258 V C 1.363 177.537 176.094 0.133 0.000 1.037 258 V CA -0.240 62.136 62.300 0.128 0.000 0.872 258 V CB 0.990 32.879 31.823 0.110 0.000 1.002 258 V HN 0.621 nan 8.190 nan 0.000 0.464 259 V N 3.461 123.442 119.914 0.111 0.000 2.295 259 V HA -0.194 3.926 4.120 0.000 0.000 0.246 259 V C 1.976 178.118 176.094 0.079 0.000 1.049 259 V CA 2.237 64.587 62.300 0.085 0.000 1.024 259 V CB -0.558 31.299 31.823 0.056 0.000 0.648 259 V HN 0.911 nan 8.190 nan 0.000 0.447 260 D N -0.079 120.372 120.400 0.084 0.000 2.149 260 D HA -0.145 4.495 4.640 0.000 0.000 0.198 260 D C 2.209 178.559 176.300 0.083 0.000 0.990 260 D CA 1.294 55.341 54.000 0.079 0.000 0.839 260 D CB -0.155 40.699 40.800 0.089 0.000 0.948 260 D HN 0.365 nan 8.370 nan 0.000 0.460 261 R N -1.165 119.398 120.500 0.104 0.000 2.476 261 R HA 0.293 4.633 4.340 0.000 0.000 0.276 261 R C 0.685 177.043 176.300 0.095 0.000 0.941 261 R CA 0.328 56.490 56.100 0.104 0.000 1.088 261 R CB 1.096 31.481 30.300 0.142 0.000 1.216 261 R HN 0.130 nan 8.270 nan 0.000 0.533 262 G N 2.197 111.056 108.800 0.099 0.000 2.221 262 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 262 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 262 G C 0.194 175.158 174.900 0.107 0.000 1.041 262 G CA 0.846 46.008 45.100 0.103 0.000 0.807 262 G HN 0.424 nan 8.290 nan 0.000 0.502 263 T N -2.327 112.288 114.554 0.103 0.000 2.905 263 T HA 0.805 5.155 4.350 0.000 0.000 0.283 263 T C 0.038 174.747 174.700 0.014 0.000 1.031 263 T CA -1.053 61.087 62.100 0.068 0.000 1.002 263 T CB 2.454 71.365 68.868 0.073 0.000 1.200 263 T HN 0.546 nan 8.240 nan 0.000 0.560 264 I N 1.117 121.658 120.570 -0.049 0.000 2.410 264 I HA 0.494 4.664 4.170 0.000 0.000 0.286 264 I C 1.003 177.089 176.117 -0.052 0.000 1.009 264 I CA -1.236 59.964 61.300 -0.167 0.000 1.111 264 I CB 1.824 39.668 38.000 -0.260 0.000 1.262 264 I HN 0.928 nan 8.210 nan 0.000 0.443 265 A N 7.145 129.954 122.820 -0.019 0.000 1.943 265 A HA 0.371 4.691 4.320 0.000 0.000 0.213 265 A C 0.857 178.489 177.584 0.080 0.000 1.181 265 A CA 0.977 53.049 52.037 0.057 0.000 0.653 265 A CB 0.258 19.307 19.000 0.081 0.000 0.833 265 A HN 0.598 nan 8.150 nan 0.000 0.451 266 I N -0.167 120.415 120.570 0.020 0.000 2.533 266 I HA 0.374 4.545 4.170 0.000 0.000 0.290 266 I C -1.105 174.931 176.117 -0.135 0.000 1.056 266 I CA -0.682 60.589 61.300 -0.048 0.000 1.057 266 I CB 2.076 40.087 38.000 0.020 0.000 1.240 266 I HN 0.168 nan 8.210 nan 0.000 0.423 267 N N 3.178 121.760 118.700 -0.197 0.000 2.853 267 N HA 0.384 5.124 4.740 0.000 0.000 0.258 267 N C -0.930 174.436 175.510 -0.241 0.000 1.444 267 N CA -0.699 52.232 53.050 -0.198 0.000 0.837 267 N CB 1.817 40.232 38.487 -0.120 0.000 1.489 267 N HN 0.608 nan 8.380 nan 0.000 0.529 268 N N -1.190 117.392 118.700 -0.196 0.000 2.738 268 N HA -0.160 4.580 4.740 0.000 0.000 0.249 268 N C -1.450 173.976 175.510 -0.141 0.000 1.047 268 N CA 1.011 53.985 53.050 -0.127 0.000 0.707 268 N CB -1.018 37.416 38.487 -0.090 0.000 0.937 268 N HN 0.611 nan 8.380 nan 0.000 0.545 269 A N -0.323 122.272 122.820 -0.375 0.000 2.413 269 A HA 0.982 5.302 4.320 0.000 0.000 0.307 269 A C -0.401 176.671 177.584 -0.854 0.000 1.087 269 A CA 0.129 51.731 52.037 -0.725 0.000 0.750 269 A CB 1.987 20.129 19.000 -1.430 0.000 1.296 269 A HN 0.709 nan 8.150 nan 0.000 0.423 270 A N 0.662 123.008 122.820 -0.789 0.000 2.612 270 A HA 0.734 5.054 4.320 0.000 0.000 0.293 270 A C -0.896 176.616 177.584 -0.121 0.000 1.075 270 A CA -0.211 51.438 52.037 -0.647 0.000 0.680 270 A CB 0.690 18.604 19.000 -1.810 0.000 1.279 270 A HN 1.893 nan 8.150 nan 0.000 0.411 271 I N -1.674 118.864 120.570 -0.052 0.000 2.740 271 I HA 0.865 5.035 4.170 0.000 0.000 0.303 271 I C -0.557 175.564 176.117 0.006 0.000 1.044 271 I CA -1.032 60.172 61.300 -0.159 0.000 1.064 271 I CB 2.124 39.799 38.000 -0.541 0.000 1.249 271 I HN 0.480 nan 8.210 nan 0.000 0.433 272 K N 5.352 125.682 120.400 -0.117 0.000 2.339 272 K HA 0.556 4.876 4.320 0.000 0.000 0.264 272 K C -1.148 175.425 176.600 -0.046 0.000 0.986 272 K CA -0.398 55.829 56.287 -0.099 0.000 0.866 272 K CB 0.967 33.246 32.500 -0.369 0.000 1.103 272 K HN 0.719 nan 8.250 nan 0.000 0.441 273 L N 4.258 125.466 121.223 -0.024 0.000 2.426 273 L HA 0.197 4.537 4.340 0.000 0.000 0.271 273 L C 0.105 176.894 176.870 -0.134 0.000 1.169 273 L CA -0.906 53.916 54.840 -0.030 0.000 0.836 273 L CB 0.927 42.978 42.059 -0.012 0.000 1.112 273 L HN 0.358 nan 8.230 nan 0.000 0.465 274 V N 2.573 122.335 119.914 -0.252 0.000 2.763 274 V HA 0.067 4.187 4.120 0.000 0.000 0.306 274 V C 1.138 177.078 176.094 -0.257 0.000 1.059 274 V CA 0.137 62.180 62.300 -0.430 0.000 1.138 274 V CB 0.789 32.109 31.823 -0.839 0.000 0.940 274 V HN 0.946 nan 8.190 nan 0.000 0.489 275 G N 0.000 108.662 108.800 -0.230 0.000 5.446 275 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 275 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 275 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925