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 2z1s_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTFIFPATFM WGTSTSSYQI EGGTDEGGRT PSIWDTFcQI PGKVIGGDcG DATA SEQUENCE DVACDHFHHF KEDVQLMKQL GFLHYRFSVA WPRIMPAAGI INEEGLLFYE DATA SEQUENCE HLLDEIELAG LIPMLTLYHW DLPQWIEDEG GWTQRETIQH FKTYASVIMD DATA SEQUENCE RFGERINWWN TINEPYCASI LGYGTGEHAP GHENWREAFT AAHHILMCHG DATA SEQUENCE IASNLHKEKG LTGKIGITLN MEHVDAASER PEDVAAAIRR DGFINRWFAE DATA SEQUENCE PLFNGKYPED MVEWYGTYLN GLDFVQPGDM ELIQQPGDFL GINYYTRSII DATA SEQUENCE RSTNDASLLQ VEQVHMEEPV TDMGWEIHPE SFYKLLTRIE KDFSKGLPIL DATA SEQUENCE ITENGAAMRD ELVNGQIEDT GRQRYIEEHL KACHRFIEEG GQLKGYFVWS DATA SEQUENCE FLDNFEWAWG YSKRFGIVHI NYETQERTPK QSALWFKQMM AKNGF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.243 175.510 -0.445 0.000 1.280 4 N CA 0.000 52.852 53.050 -0.330 0.000 0.885 4 N CB 0.000 38.421 38.487 -0.111 0.000 1.341 5 T N -0.514 113.691 114.554 -0.581 0.000 2.945 5 T HA 0.676 5.026 4.350 0.001 0.000 0.286 5 T C -0.882 173.214 174.700 -1.006 0.000 1.025 5 T CA -0.128 61.641 62.100 -0.552 0.000 1.039 5 T CB 0.587 69.279 68.868 -0.293 0.000 1.068 5 T HN 0.061 nan 8.240 nan 0.000 0.497 6 F N 3.250 122.808 119.950 -0.653 0.000 2.550 6 F HA 0.491 5.018 4.527 0.001 0.000 0.348 6 F C 0.012 175.420 175.800 -0.652 0.000 1.219 6 F CA -0.624 56.767 58.000 -1.015 0.000 1.203 6 F CB 0.480 38.708 39.000 -1.287 0.000 1.436 6 F HN 0.307 nan 8.300 nan 0.000 0.541 7 I N 2.064 122.451 120.570 -0.305 0.000 2.395 7 I HA 0.240 4.410 4.170 0.001 0.000 0.289 7 I C -0.332 175.767 176.117 -0.031 0.000 1.023 7 I CA -0.324 60.943 61.300 -0.056 0.000 1.350 7 I CB 0.859 38.836 38.000 -0.039 0.000 1.409 7 I HN 0.188 nan 8.210 nan 0.000 0.507 8 F N 6.709 126.691 119.950 0.055 0.000 2.403 8 F HA 0.449 4.976 4.527 0.001 0.000 0.326 8 F C -1.706 174.074 175.800 -0.032 0.000 1.081 8 F CA -2.086 55.871 58.000 -0.071 0.000 1.041 8 F CB 0.255 39.105 39.000 -0.249 0.000 1.234 8 F HN 0.252 nan 8.300 nan 0.000 0.503 9 P HA -0.133 nan 4.420 nan 0.000 0.271 9 P C -0.003 177.406 177.300 0.182 0.000 1.197 9 P CA 0.607 63.787 63.100 0.134 0.000 0.777 9 P CB 0.400 32.213 31.700 0.187 0.000 0.827 10 A N 2.050 124.950 122.820 0.134 0.000 1.883 10 A HA -0.164 4.156 4.320 0.001 0.000 0.217 10 A C 1.616 179.291 177.584 0.152 0.000 1.186 10 A CA 2.492 54.607 52.037 0.130 0.000 0.624 10 A CB -1.663 17.393 19.000 0.093 0.000 0.822 10 A HN 0.644 nan 8.150 nan 0.000 0.444 11 T N -3.985 110.656 114.554 0.145 0.000 3.145 11 T HA 0.339 4.689 4.350 0.001 0.000 0.255 11 T C 0.193 174.944 174.700 0.086 0.000 1.039 11 T CA -0.483 61.693 62.100 0.126 0.000 0.928 11 T CB -0.579 68.356 68.868 0.112 0.000 1.029 11 T HN 0.143 nan 8.240 nan 0.000 0.554 12 F N 2.817 122.718 119.950 -0.081 0.000 2.607 12 F HA 0.383 4.910 4.527 0.001 0.000 0.374 12 F C 0.471 175.988 175.800 -0.473 0.000 1.104 12 F CA -0.633 57.194 58.000 -0.288 0.000 1.296 12 F CB 0.292 39.078 39.000 -0.356 0.000 1.085 12 F HN 0.083 nan 8.300 nan 0.000 0.584 13 M N 6.307 125.258 119.600 -1.083 0.000 2.113 13 M HA 0.183 4.663 4.480 0.001 0.000 0.352 13 M C -1.380 174.358 176.300 -0.935 0.000 1.170 13 M CA 0.082 54.827 55.300 -0.926 0.000 1.053 13 M CB 0.812 32.740 32.600 -1.120 0.000 1.601 13 M HN 0.535 nan 8.290 nan 0.000 0.459 14 W N 2.483 123.639 121.300 -0.239 0.000 2.361 14 W HA 0.671 5.332 4.660 0.001 0.000 0.314 14 W C 0.217 176.705 176.519 -0.052 0.000 1.041 14 W CA -0.642 56.692 57.345 -0.018 0.000 1.241 14 W CB 1.810 31.370 29.460 0.166 0.000 1.279 14 W HN 0.728 nan 8.180 nan 0.000 0.436 15 G N 0.988 109.748 108.800 -0.067 0.000 2.766 15 G HA2 0.728 4.689 3.960 0.001 0.000 0.288 15 G HA3 0.728 4.689 3.960 0.001 0.000 0.288 15 G C -0.892 174.017 174.900 0.015 0.000 1.408 15 G CA -0.807 44.197 45.100 -0.159 0.000 0.852 15 G HN 0.234 nan 8.290 nan 0.000 0.487 16 T N -2.318 112.191 114.554 -0.075 0.000 2.930 16 T HA 0.800 5.151 4.350 0.001 0.000 0.290 16 T C -0.244 174.576 174.700 0.201 0.000 1.052 16 T CA -0.615 61.467 62.100 -0.030 0.000 1.017 16 T CB 1.753 70.450 68.868 -0.286 0.000 1.137 16 T HN 0.679 nan 8.240 nan 0.000 0.511 17 S N 0.580 116.351 115.700 0.117 0.000 2.600 17 S HA 0.920 5.391 4.470 0.001 0.000 0.300 17 S C -0.069 174.456 174.600 -0.125 0.000 1.087 17 S CA -0.826 57.410 58.200 0.060 0.000 0.965 17 S CB 1.825 65.169 63.200 0.241 0.000 1.089 17 S HN 1.236 nan 8.310 nan 0.000 0.496 18 T N -2.060 112.448 114.554 -0.078 0.000 2.618 18 T HA 0.830 5.180 4.350 0.001 0.000 0.293 18 T C -0.805 173.912 174.700 0.028 0.000 1.093 18 T CA -0.748 61.267 62.100 -0.142 0.000 1.061 18 T CB 1.358 70.180 68.868 -0.077 0.000 1.498 18 T HN 0.796 nan 8.240 nan 0.000 0.494 19 S N -0.778 114.889 115.700 -0.055 0.000 2.533 19 S HA 0.499 4.969 4.470 0.001 0.000 0.271 19 S C 1.101 175.675 174.600 -0.044 0.000 1.143 19 S CA 0.128 58.207 58.200 -0.203 0.000 0.891 19 S CB 1.443 64.248 63.200 -0.657 0.000 1.105 19 S HN 1.209 nan 8.310 nan 0.000 0.468 20 S N 3.407 119.166 115.700 0.098 0.000 2.359 20 S HA -0.176 4.294 4.470 0.001 0.000 0.224 20 S C 1.532 176.223 174.600 0.152 0.000 1.035 20 S CA 1.474 59.819 58.200 0.242 0.000 1.018 20 S CB -1.057 62.374 63.200 0.385 0.000 0.876 20 S HN 0.867 nan 8.310 nan 0.000 0.448 21 Y N 2.538 122.843 120.300 0.008 0.000 2.314 21 Y HA -0.005 4.545 4.550 0.001 0.000 0.293 21 Y C 2.546 178.340 175.900 -0.177 0.000 1.129 21 Y CA 1.405 59.474 58.100 -0.052 0.000 1.201 21 Y CB -0.441 38.012 38.460 -0.011 0.000 0.999 21 Y HN 0.315 nan 8.280 nan 0.000 0.541 22 Q N -0.595 119.040 119.800 -0.275 0.000 2.297 22 Q HA -0.071 4.269 4.340 0.001 0.000 0.204 22 Q C 1.744 177.647 176.000 -0.162 0.000 0.962 22 Q CA 1.420 57.028 55.803 -0.326 0.000 0.879 22 Q CB 0.070 28.570 28.738 -0.397 0.000 0.947 22 Q HN 0.596 nan 8.270 nan 0.000 0.462 23 I N -3.009 117.495 120.570 -0.111 0.000 4.338 23 I HA 0.118 4.288 4.170 0.001 0.000 0.315 23 I C 1.400 177.550 176.117 0.055 0.000 1.262 23 I CA 0.721 62.005 61.300 -0.026 0.000 1.298 23 I CB -0.398 37.557 38.000 -0.074 0.000 1.257 23 I HN -0.042 nan 8.210 nan 0.000 0.444 24 E N 1.977 122.220 120.200 0.071 0.000 2.077 24 E HA 0.086 4.436 4.350 0.001 0.000 0.193 24 E C 1.575 178.207 176.600 0.053 0.000 0.989 24 E CA 1.288 57.787 56.400 0.164 0.000 0.800 24 E CB -0.298 29.500 29.700 0.162 0.000 0.746 24 E HN 0.714 nan 8.360 nan 0.000 0.452 25 G N -0.098 108.647 108.800 -0.093 0.000 2.564 25 G HA2 -0.354 3.606 3.960 0.001 0.000 0.273 25 G HA3 -0.354 3.606 3.960 0.001 0.000 0.273 25 G C 0.666 175.436 174.900 -0.216 0.000 1.242 25 G CA -0.001 45.023 45.100 -0.127 0.000 0.951 25 G HN 0.914 nan 8.290 nan 0.000 0.564 26 G N -1.276 107.399 108.800 -0.207 0.000 2.396 26 G HA2 0.053 4.014 3.960 0.001 0.000 0.288 26 G HA3 0.053 4.014 3.960 0.001 0.000 0.288 26 G C 1.419 176.048 174.900 -0.452 0.000 0.926 26 G CA 1.932 46.767 45.100 -0.443 0.000 1.211 26 G HN 2.467 nan 8.290 nan 0.000 0.496 27 T N -2.275 112.143 114.554 -0.227 0.000 2.777 27 T HA -0.099 4.251 4.350 0.001 0.000 0.266 27 T C 1.571 176.206 174.700 -0.108 0.000 1.040 27 T CA 1.673 63.696 62.100 -0.129 0.000 1.141 27 T CB -0.096 68.749 68.868 -0.038 0.000 0.868 27 T HN 0.519 nan 8.240 nan 0.000 0.444 28 D N 0.552 120.891 120.400 -0.101 0.000 2.358 28 D HA 0.218 4.859 4.640 0.001 0.000 0.224 28 D C 0.217 176.459 176.300 -0.098 0.000 1.123 28 D CA -0.344 53.614 54.000 -0.069 0.000 0.833 28 D CB -0.278 40.502 40.800 -0.034 0.000 0.946 28 D HN 0.522 nan 8.370 nan 0.000 0.505 29 E N -0.312 119.764 120.200 -0.205 0.000 2.202 29 E HA 0.490 4.841 4.350 0.001 0.000 0.272 29 E C 0.556 177.013 176.600 -0.239 0.000 0.951 29 E CA -0.774 55.499 56.400 -0.212 0.000 0.813 29 E CB 1.497 31.023 29.700 -0.292 0.000 1.151 29 E HN 0.166 nan 8.360 nan 0.000 0.398 30 G N 1.604 110.370 108.800 -0.058 0.000 2.221 30 G HA2 -0.266 3.694 3.960 0.001 0.000 0.265 30 G HA3 -0.266 3.694 3.960 0.001 0.000 0.265 30 G C 0.837 175.751 174.900 0.023 0.000 1.041 30 G CA 0.514 45.633 45.100 0.031 0.000 0.807 30 G HN 1.135 nan 8.290 nan 0.000 0.502 31 G N -1.146 107.660 108.800 0.010 0.000 2.225 31 G HA2 -0.268 3.693 3.960 0.001 0.000 0.254 31 G HA3 -0.268 3.693 3.960 0.001 0.000 0.254 31 G C 0.568 175.489 174.900 0.035 0.000 0.988 31 G CA 1.109 46.228 45.100 0.031 0.000 0.625 31 G HN 1.421 nan 8.290 nan 0.000 0.527 32 R N 1.808 122.311 120.500 0.006 0.000 2.570 32 R HA 0.434 4.774 4.340 0.001 0.000 0.277 32 R C 0.808 177.132 176.300 0.040 0.000 1.039 32 R CA 1.007 57.125 56.100 0.030 0.000 1.065 32 R CB 0.160 30.439 30.300 -0.035 0.000 0.964 32 R HN 0.400 nan 8.270 nan 0.000 0.428 33 T N 2.067 116.672 114.554 0.085 0.000 2.949 33 T HA 0.473 4.823 4.350 0.001 0.000 0.287 33 T C -2.564 172.190 174.700 0.089 0.000 1.034 33 T CA -2.254 59.897 62.100 0.085 0.000 1.018 33 T CB 1.663 70.601 68.868 0.116 0.000 1.135 33 T HN 0.402 nan 8.240 nan 0.000 0.532 34 P HA 0.168 nan 4.420 nan 0.000 0.264 34 P C 0.043 177.364 177.300 0.035 0.000 1.193 34 P CA -0.096 63.041 63.100 0.062 0.000 0.763 34 P CB 0.344 32.070 31.700 0.044 0.000 0.810 35 S N 3.016 118.738 115.700 0.037 0.000 2.645 35 S HA 0.203 4.673 4.470 0.001 0.000 0.266 35 S C 1.538 176.103 174.600 -0.057 0.000 1.258 35 S CA -0.566 57.623 58.200 -0.018 0.000 0.990 35 S CB 0.092 63.306 63.200 0.023 0.000 0.967 35 S HN 0.480 nan 8.310 nan 0.000 0.556 36 I N -2.683 117.825 120.570 -0.103 0.000 2.423 36 I HA -0.068 4.102 4.170 0.001 0.000 0.254 36 I C 1.667 177.668 176.117 -0.193 0.000 1.151 36 I CA 1.180 62.369 61.300 -0.185 0.000 1.421 36 I CB -0.502 37.326 38.000 -0.288 0.000 1.079 36 I HN 0.633 nan 8.210 nan 0.000 0.431 37 W N 1.963 123.151 121.300 -0.187 0.000 2.518 37 W HA -0.028 4.632 4.660 0.001 0.000 0.273 37 W C 2.252 178.724 176.519 -0.078 0.000 1.247 37 W CA 0.915 58.165 57.345 -0.158 0.000 1.288 37 W CB -0.202 28.970 29.460 -0.480 0.000 1.107 37 W HN 0.159 nan 8.180 nan 0.000 0.586 38 D N -0.685 119.763 120.400 0.080 0.000 2.178 38 D HA -0.120 4.520 4.640 0.001 0.000 0.202 38 D C 1.782 178.131 176.300 0.082 0.000 0.974 38 D CA 1.823 55.904 54.000 0.135 0.000 0.841 38 D CB -0.252 40.626 40.800 0.131 0.000 0.953 38 D HN 0.166 nan 8.370 nan 0.000 0.478 39 T N 0.752 115.329 114.554 0.039 0.000 2.770 39 T HA -0.118 4.233 4.350 0.001 0.000 0.263 39 T C 1.736 176.444 174.700 0.013 0.000 1.039 39 T CA 0.435 62.541 62.100 0.009 0.000 1.142 39 T CB -0.525 68.328 68.868 -0.024 0.000 0.868 39 T HN 0.090 nan 8.240 nan 0.000 0.435 40 F N 2.549 122.405 119.950 -0.157 0.000 2.134 40 F HA -0.173 4.355 4.527 0.001 0.000 0.299 40 F C 2.583 178.347 175.800 -0.061 0.000 1.097 40 F CA 1.040 58.912 58.000 -0.213 0.000 1.264 40 F CB -0.849 37.848 39.000 -0.506 0.000 1.001 40 F HN 0.390 nan 8.300 nan 0.000 0.479 41 c N 0.461 119.115 118.600 0.090 0.000 2.409 41 c HA -0.152 4.418 4.570 0.001 0.000 0.288 41 c C 2.257 176.325 174.090 -0.038 0.000 1.395 41 c CA 1.101 57.491 56.329 0.101 0.000 1.792 41 c CB -1.835 40.848 42.510 0.289 0.000 1.847 41 c HN 0.660 nan 8.230 nan 0.000 0.534 42 Q N 0.074 119.829 119.800 -0.075 0.000 2.402 42 Q HA 0.355 4.696 4.340 0.001 0.000 0.206 42 Q C 0.287 176.219 176.000 -0.113 0.000 0.919 42 Q CA 0.029 55.793 55.803 -0.064 0.000 0.923 42 Q CB 0.199 28.917 28.738 -0.034 0.000 1.048 42 Q HN 0.733 nan 8.270 nan 0.000 0.515 43 I N 3.144 123.591 120.570 -0.206 0.000 2.505 43 I HA 0.060 4.230 4.170 0.001 0.000 0.287 43 I C -2.147 173.849 176.117 -0.202 0.000 1.104 43 I CA -1.904 59.267 61.300 -0.214 0.000 1.387 43 I CB 0.588 38.408 38.000 -0.299 0.000 1.404 43 I HN -0.176 nan 8.210 nan 0.000 0.528 44 P HA 0.013 nan 4.420 nan 0.000 0.258 44 P C 0.799 178.033 177.300 -0.111 0.000 1.187 44 P CA 0.783 63.825 63.100 -0.098 0.000 0.767 44 P CB 0.479 32.137 31.700 -0.070 0.000 0.770 45 G N 3.166 111.905 108.800 -0.102 0.000 2.194 45 G HA2 -0.236 3.724 3.960 0.001 0.000 0.236 45 G HA3 -0.236 3.724 3.960 0.001 0.000 0.236 45 G C 1.276 176.104 174.900 -0.120 0.000 0.987 45 G CA -0.152 44.892 45.100 -0.094 0.000 0.635 45 G HN 0.407 nan 8.290 nan 0.000 0.520 46 K N -0.202 120.077 120.400 -0.203 0.000 2.186 46 K HA 0.346 4.667 4.320 0.001 0.000 0.202 46 K C 0.966 177.500 176.600 -0.110 0.000 1.052 46 K CA 0.984 57.103 56.287 -0.281 0.000 0.965 46 K CB 0.220 32.186 32.500 -0.889 0.000 0.746 46 K HN 0.455 nan 8.250 nan 0.000 0.457 47 V N 2.162 122.042 119.914 -0.056 0.000 2.531 47 V HA 0.301 4.421 4.120 0.001 0.000 0.301 47 V C 0.253 176.367 176.094 0.034 0.000 1.034 47 V CA -1.078 61.276 62.300 0.090 0.000 0.865 47 V CB 1.850 33.832 31.823 0.265 0.000 0.995 47 V HN 0.042 nan 8.190 nan 0.000 0.424 48 I N 4.131 124.699 120.570 -0.002 0.000 2.996 48 I HA 0.039 4.210 4.170 0.001 0.000 0.311 48 I C 1.624 177.767 176.117 0.045 0.000 1.219 48 I CA 2.015 63.315 61.300 0.000 0.000 1.452 48 I CB 0.131 38.136 38.000 0.008 0.000 1.319 48 I HN 1.039 nan 8.210 nan 0.000 0.564 49 G N 4.338 113.160 108.800 0.037 0.000 2.186 49 G HA2 -0.243 3.718 3.960 0.001 0.000 0.266 49 G HA3 -0.243 3.718 3.960 0.001 0.000 0.266 49 G C 1.089 176.025 174.900 0.060 0.000 0.982 49 G CA 0.536 45.667 45.100 0.052 0.000 0.670 49 G HN 1.810 nan 8.290 nan 0.000 0.533 50 G N -1.079 107.753 108.800 0.053 0.000 2.184 50 G HA2 -0.278 3.682 3.960 0.001 0.000 0.264 50 G HA3 -0.278 3.682 3.960 0.001 0.000 0.264 50 G C 0.202 175.173 174.900 0.118 0.000 0.975 50 G CA 0.826 45.960 45.100 0.057 0.000 0.642 50 G HN 0.921 nan 8.290 nan 0.000 0.536 51 D N -0.088 120.423 120.400 0.186 0.000 2.400 51 D HA 0.489 5.129 4.640 0.001 0.000 0.238 51 D C 0.730 177.226 176.300 0.327 0.000 1.157 51 D CA 0.445 54.619 54.000 0.291 0.000 0.889 51 D CB 1.115 42.118 40.800 0.339 0.000 1.199 51 D HN 0.273 nan 8.370 nan 0.000 0.436 52 c N -0.152 118.549 118.600 0.168 0.000 3.108 52 c HA 0.620 5.191 4.570 0.001 0.000 0.321 52 c C 1.603 175.381 174.090 -0.519 0.000 1.357 52 c CA -0.711 55.529 56.329 -0.147 0.000 1.562 52 c CB 1.789 44.294 42.510 -0.009 0.000 2.003 52 c HN 0.701 nan 8.230 nan 0.000 0.460 53 G N 0.158 108.548 108.800 -0.683 0.000 3.262 53 G HA2 0.055 4.015 3.960 0.001 0.000 0.228 53 G HA3 0.055 4.015 3.960 0.001 0.000 0.228 53 G C 0.131 174.742 174.900 -0.480 0.000 1.197 53 G CA 0.264 44.806 45.100 -0.930 0.000 0.819 53 G HN 0.780 nan 8.290 nan 0.000 0.531 54 D N 0.684 120.960 120.400 -0.207 0.000 2.450 54 D HA 0.179 4.819 4.640 0.001 0.000 0.247 54 D C 1.545 177.784 176.300 -0.103 0.000 1.162 54 D CA 0.365 54.295 54.000 -0.117 0.000 0.879 54 D CB 1.525 42.293 40.800 -0.054 0.000 1.163 54 D HN 0.026 nan 8.370 nan 0.000 0.472 55 V N 3.096 122.955 119.914 -0.092 0.000 0.524 55 V HA -0.485 3.635 4.120 0.001 0.000 0.092 55 V C 1.496 177.559 176.094 -0.051 0.000 2.204 55 V CA 2.582 64.848 62.300 -0.056 0.000 3.556 55 V CB -2.094 29.696 31.823 -0.055 0.000 0.846 55 V HN 1.028 nan 8.190 nan 0.000 0.884 56 A N -1.329 121.456 122.820 -0.059 0.000 5.391 56 A HA -0.443 3.878 4.320 0.001 0.000 0.315 56 A C 1.300 178.939 177.584 0.090 0.000 1.874 56 A CA 3.372 55.436 52.037 0.046 0.000 0.714 56 A CB -1.965 17.039 19.000 0.007 0.000 1.335 56 A HN 1.984 nan 8.150 nan 0.000 0.382 57 C N -0.309 119.056 119.300 0.108 0.000 2.626 57 C HA 0.471 4.932 4.460 0.001 0.000 0.266 57 C C 1.085 176.036 174.990 -0.065 0.000 1.317 57 C CA 1.022 60.057 59.018 0.029 0.000 1.716 57 C CB -1.118 26.629 27.740 0.012 0.000 1.819 57 C HN 1.150 nan 8.230 nan 0.000 0.578 58 D N 0.366 120.776 120.400 0.016 0.000 2.911 58 D HA -0.261 4.379 4.640 0.001 0.000 0.227 58 D C 0.933 177.342 176.300 0.182 0.000 1.164 58 D CA 0.967 55.015 54.000 0.079 0.000 0.782 58 D CB -1.798 38.998 40.800 -0.007 0.000 1.094 58 D HN 0.735 nan 8.370 nan 0.000 0.425 59 H N -1.058 118.080 119.070 0.114 0.000 2.518 59 H HA -0.197 4.359 4.556 0.001 0.000 0.294 59 H C 1.770 177.314 175.328 0.361 0.000 1.083 59 H CA 1.538 57.728 56.048 0.237 0.000 1.264 59 H CB -0.234 29.662 29.762 0.223 0.000 1.370 59 H HN 0.482 nan 8.280 nan 0.000 0.560 60 F N 0.776 120.767 119.950 0.069 0.000 2.161 60 F HA -0.207 4.320 4.527 0.001 0.000 0.300 60 F C 1.674 177.390 175.800 -0.139 0.000 1.089 60 F CA 2.020 59.862 58.000 -0.263 0.000 1.282 60 F CB -0.136 38.542 39.000 -0.537 0.000 1.010 60 F HN 0.272 nan 8.300 nan 0.000 0.485 61 H N -3.571 115.638 119.070 0.233 0.000 2.681 61 H HA 0.183 4.739 4.556 0.001 0.000 0.268 61 H C 1.321 176.697 175.328 0.080 0.000 0.967 61 H CA 0.755 56.887 56.048 0.140 0.000 1.233 61 H CB -0.161 29.718 29.762 0.196 0.000 1.445 61 H HN 0.315 nan 8.280 nan 0.000 0.494 62 H N 0.546 119.663 119.070 0.078 0.000 2.526 62 H HA -0.013 4.544 4.556 0.001 0.000 0.274 62 H C 1.076 176.310 175.328 -0.156 0.000 0.999 62 H CA 0.268 56.299 56.048 -0.028 0.000 1.157 62 H CB 0.099 29.891 29.762 0.049 0.000 1.407 62 H HN 0.445 nan 8.280 nan 0.000 0.568 63 F N 1.406 121.219 119.950 -0.229 0.000 2.192 63 F HA -0.172 4.356 4.527 0.001 0.000 0.301 63 F C 2.134 177.797 175.800 -0.230 0.000 1.079 63 F CA 0.902 58.612 58.000 -0.483 0.000 1.303 63 F CB -0.181 38.471 39.000 -0.581 0.000 1.024 63 F HN -0.179 nan 8.300 nan 0.000 0.494 64 K N 1.083 121.025 120.400 -0.764 0.000 2.001 64 K HA -0.159 4.161 4.320 0.001 0.000 0.208 64 K C 1.887 178.340 176.600 -0.245 0.000 1.048 64 K CA 2.073 58.032 56.287 -0.546 0.000 0.932 64 K CB -0.350 31.791 32.500 -0.600 0.000 0.715 64 K HN 0.465 nan 8.250 nan 0.000 0.437 65 E N 0.647 120.739 120.200 -0.180 0.000 2.152 65 E HA -0.126 4.224 4.350 0.001 0.000 0.192 65 E C 1.691 178.300 176.600 0.014 0.000 0.983 65 E CA 1.082 57.442 56.400 -0.068 0.000 0.818 65 E CB -0.060 29.612 29.700 -0.046 0.000 0.758 65 E HN 0.263 nan 8.360 nan 0.000 0.467 66 D N 0.427 120.862 120.400 0.058 0.000 2.092 66 D HA -0.157 4.484 4.640 0.001 0.000 0.193 66 D C 2.218 178.478 176.300 -0.067 0.000 0.994 66 D CA 1.854 55.939 54.000 0.142 0.000 0.828 66 D CB -0.418 40.556 40.800 0.289 0.000 0.963 66 D HN 0.260 nan 8.370 nan 0.000 0.450 67 V N -0.941 118.890 119.914 -0.139 0.000 2.515 67 V HA -0.210 3.911 4.120 0.001 0.000 0.250 67 V C 2.183 178.188 176.094 -0.149 0.000 1.058 67 V CA 1.473 63.627 62.300 -0.243 0.000 1.064 67 V CB -0.798 30.919 31.823 -0.176 0.000 0.675 67 V HN 0.038 nan 8.190 nan 0.000 0.461 68 Q N -0.191 119.561 119.800 -0.080 0.000 2.079 68 Q HA -0.029 4.312 4.340 0.001 0.000 0.200 68 Q C 2.298 178.311 176.000 0.022 0.000 0.974 68 Q CA 2.052 57.835 55.803 -0.033 0.000 0.840 68 Q CB -0.216 28.500 28.738 -0.037 0.000 0.898 68 Q HN 0.717 nan 8.270 nan 0.000 0.430 69 L N 0.015 121.281 121.223 0.072 0.000 2.191 69 L HA -0.205 4.135 4.340 0.001 0.000 0.212 69 L C 2.072 179.108 176.870 0.277 0.000 1.103 69 L CA 0.813 55.770 54.840 0.196 0.000 0.769 69 L CB -0.009 42.238 42.059 0.312 0.000 0.908 69 L HN 0.420 nan 8.230 nan 0.000 0.438 70 M N -0.558 119.078 119.600 0.060 0.000 2.064 70 M HA -0.255 4.226 4.480 0.001 0.000 0.260 70 M C 2.240 178.655 176.300 0.193 0.000 1.073 70 M CA 1.786 57.085 55.300 -0.001 0.000 1.124 70 M CB -0.376 31.969 32.600 -0.425 0.000 1.326 70 M HN 0.009 nan 8.290 nan 0.000 0.410 71 K N 1.149 121.593 120.400 0.072 0.000 2.049 71 K HA -0.302 4.018 4.320 0.001 0.000 0.219 71 K C 1.857 178.509 176.600 0.085 0.000 1.056 71 K CA 2.564 58.893 56.287 0.070 0.000 0.946 71 K CB -0.559 31.956 32.500 0.025 0.000 0.723 71 K HN 0.482 nan 8.250 nan 0.000 0.453 72 Q N -0.677 119.177 119.800 0.091 0.000 2.297 72 Q HA -0.055 4.286 4.340 0.001 0.000 0.204 72 Q C 1.350 177.408 176.000 0.096 0.000 0.962 72 Q CA 1.243 57.092 55.803 0.077 0.000 0.879 72 Q CB -0.088 28.690 28.738 0.066 0.000 0.947 72 Q HN 0.306 nan 8.270 nan 0.000 0.462 73 L N 0.331 121.664 121.223 0.183 0.000 2.591 73 L HA 0.329 4.669 4.340 0.001 0.000 0.228 73 L C 0.954 177.808 176.870 -0.027 0.000 1.133 73 L CA 1.263 56.218 54.840 0.191 0.000 0.880 73 L CB -0.005 42.341 42.059 0.478 0.000 1.033 73 L HN 0.496 nan 8.230 nan 0.000 0.450 74 G N -1.060 107.735 108.800 -0.009 0.000 2.212 74 G HA2 -0.301 3.660 3.960 0.001 0.000 0.255 74 G HA3 -0.301 3.660 3.960 0.001 0.000 0.255 74 G C 0.002 174.778 174.900 -0.208 0.000 1.062 74 G CA -0.357 44.676 45.100 -0.112 0.000 0.815 74 G HN 0.128 nan 8.290 nan 0.000 0.497 75 F N -0.936 119.063 119.950 0.081 0.000 2.408 75 F HA 0.588 5.115 4.527 0.001 0.000 0.344 75 F C 1.223 177.070 175.800 0.078 0.000 1.112 75 F CA -0.951 57.112 58.000 0.104 0.000 1.096 75 F CB 1.608 40.651 39.000 0.071 0.000 1.129 75 F HN 0.038 nan 8.300 nan 0.000 0.486 76 L N 3.039 124.431 121.223 0.282 0.000 2.249 76 L HA 0.153 4.494 4.340 0.001 0.000 0.207 76 L C 0.229 177.075 176.870 -0.040 0.000 1.090 76 L CA 1.377 56.287 54.840 0.116 0.000 0.802 76 L CB -0.435 41.692 42.059 0.113 0.000 0.947 76 L HN 0.441 nan 8.230 nan 0.000 0.453 77 H N -1.555 117.620 119.070 0.175 0.000 2.572 77 H HA 0.308 4.864 4.556 0.001 0.000 0.359 77 H C -1.646 173.829 175.328 0.245 0.000 1.134 77 H CA -0.662 55.477 56.048 0.150 0.000 1.187 77 H CB 1.697 31.427 29.762 -0.053 0.000 1.597 77 H HN -0.086 nan 8.280 nan 0.000 0.524 78 Y N 2.385 122.841 120.300 0.260 0.000 2.346 78 Y HA 0.280 4.830 4.550 0.001 0.000 0.332 78 Y C -0.714 175.371 175.900 0.309 0.000 0.985 78 Y CA -0.986 57.238 58.100 0.206 0.000 1.112 78 Y CB 1.164 39.680 38.460 0.093 0.000 1.170 78 Y HN 0.539 nan 8.280 nan 0.000 0.447 79 R N 7.455 127.820 120.500 -0.225 0.000 2.310 79 R HA 0.543 4.884 4.340 0.001 0.000 0.324 79 R C -1.681 174.252 176.300 -0.612 0.000 0.955 79 R CA -0.416 55.453 56.100 -0.385 0.000 0.830 79 R CB 0.426 30.507 30.300 -0.365 0.000 1.154 79 R HN 0.595 nan 8.270 nan 0.000 0.458 80 F N 0.906 120.478 119.950 -0.630 0.000 2.664 80 F HA 0.723 5.250 4.527 0.001 0.000 0.329 80 F C -0.857 174.846 175.800 -0.161 0.000 1.090 80 F CA -1.094 56.649 58.000 -0.428 0.000 0.978 80 F CB 1.344 40.108 39.000 -0.393 0.000 1.378 80 F HN 0.388 nan 8.300 nan 0.000 0.495 81 S N 0.371 116.110 115.700 0.065 0.000 2.638 81 S HA 0.841 5.311 4.470 0.001 0.000 0.302 81 S C -1.549 173.141 174.600 0.150 0.000 1.096 81 S CA -0.708 57.506 58.200 0.023 0.000 0.953 81 S CB 1.691 64.984 63.200 0.155 0.000 1.107 81 S HN 0.762 nan 8.310 nan 0.000 0.503 82 V N 1.586 121.530 119.914 0.051 0.000 2.435 82 V HA 0.705 4.825 4.120 0.001 0.000 0.290 82 V C 0.461 176.714 176.094 0.266 0.000 1.030 82 V CA -0.576 61.652 62.300 -0.121 0.000 0.881 82 V CB 1.209 32.907 31.823 -0.209 0.000 0.983 82 V HN 1.169 nan 8.190 nan 0.000 0.445 83 A N 5.289 128.365 122.820 0.426 0.000 2.437 83 A HA 0.174 4.494 4.320 0.001 0.000 0.303 83 A C 0.745 178.584 177.584 0.425 0.000 1.324 83 A CA -0.342 51.968 52.037 0.456 0.000 0.983 83 A CB -0.276 19.004 19.000 0.466 0.000 1.142 83 A HN 1.036 nan 8.150 nan 0.000 0.541 84 W N 5.418 126.734 121.300 0.027 0.000 2.290 84 W HA -0.147 4.513 4.660 0.001 0.000 0.318 84 W C -1.554 174.935 176.519 -0.050 0.000 1.248 84 W CA 2.429 59.550 57.345 -0.373 0.000 1.263 84 W CB -1.586 27.571 29.460 -0.505 0.000 1.147 84 W HN 0.560 nan 8.180 nan 0.000 0.494 85 P HA -0.161 nan 4.420 nan 0.000 0.219 85 P C 1.696 179.154 177.300 0.263 0.000 1.146 85 P CA 2.158 65.393 63.100 0.225 0.000 0.808 85 P CB -0.326 31.469 31.700 0.158 0.000 0.779 86 R N -1.025 119.659 120.500 0.307 0.000 2.148 86 R HA -0.017 4.323 4.340 0.001 0.000 0.223 86 R C 1.582 178.088 176.300 0.344 0.000 1.088 86 R CA 0.893 57.175 56.100 0.303 0.000 0.985 86 R CB -0.284 30.256 30.300 0.400 0.000 0.880 86 R HN 0.198 nan 8.270 nan 0.000 0.451 87 I N -0.657 120.153 120.570 0.401 0.000 2.810 87 I HA 0.030 4.200 4.170 0.001 0.000 0.262 87 I C 1.103 177.442 176.117 0.371 0.000 1.131 87 I CA 0.991 62.534 61.300 0.405 0.000 1.453 87 I CB -0.032 38.266 38.000 0.497 0.000 1.161 87 I HN 0.042 nan 8.210 nan 0.000 0.444 88 M N 2.684 122.551 119.600 0.444 0.000 3.003 88 M HA 0.219 4.700 4.480 0.001 0.000 0.221 88 M C -1.742 174.849 176.300 0.485 0.000 1.126 88 M CA -1.093 54.496 55.300 0.483 0.000 0.778 88 M CB 1.277 34.311 32.600 0.724 0.000 1.380 88 M HN -0.142 nan 8.290 nan 0.000 0.508 89 P HA 0.003 nan 4.420 nan 0.000 0.226 89 P C 0.210 177.489 177.300 -0.036 0.000 1.153 89 P CA 0.812 64.038 63.100 0.211 0.000 0.777 89 P CB 0.479 32.247 31.700 0.113 0.000 0.794 90 A N -0.852 121.762 122.820 -0.344 0.000 2.567 90 A HA 0.683 5.004 4.320 0.001 0.000 0.289 90 A C -1.027 175.771 177.584 -1.309 0.000 1.177 90 A CA -0.417 50.964 52.037 -1.093 0.000 0.694 90 A CB 0.507 19.173 19.000 -0.556 0.000 1.292 90 A HN 0.008 nan 8.150 nan 0.000 0.425 91 A N -0.156 121.726 122.820 -1.563 0.000 2.515 91 A HA 0.478 4.798 4.320 0.001 0.000 0.263 91 A C 1.443 178.862 177.584 -0.275 0.000 1.096 91 A CA 0.977 52.461 52.037 -0.922 0.000 0.769 91 A CB -1.365 17.318 19.000 -0.529 0.000 1.040 91 A HN 2.769 nan 8.150 nan 0.000 0.505 92 G N 2.193 110.979 108.800 -0.023 0.000 2.305 92 G HA2 -0.229 3.732 3.960 0.001 0.000 0.287 92 G HA3 -0.229 3.732 3.960 0.001 0.000 0.287 92 G C 0.348 175.264 174.900 0.026 0.000 1.036 92 G CA 0.724 45.862 45.100 0.063 0.000 0.887 92 G HN 1.647 nan 8.290 nan 0.000 0.505 93 I N -2.280 118.301 120.570 0.017 0.000 3.339 93 I HA 0.354 4.525 4.170 0.001 0.000 0.285 93 I C 1.412 177.567 176.117 0.062 0.000 1.201 93 I CA -1.028 60.280 61.300 0.013 0.000 1.434 93 I CB -0.973 37.008 38.000 -0.033 0.000 1.152 93 I HN 0.587 nan 8.210 nan 0.000 0.443 94 I N 3.215 123.852 120.570 0.113 0.000 7.907 94 I HA -0.314 3.857 4.170 0.001 0.000 0.126 94 I C 0.261 176.450 176.117 0.120 0.000 1.799 94 I CA 0.583 61.963 61.300 0.135 0.000 2.135 94 I CB -1.520 36.545 38.000 0.108 0.000 3.645 94 I HN 0.578 nan 8.210 nan 0.000 0.198 95 N N 4.092 122.880 118.700 0.146 0.000 2.416 95 N HA 0.035 4.775 4.740 0.001 0.000 0.265 95 N C 1.152 176.747 175.510 0.142 0.000 1.195 95 N CA -0.267 52.861 53.050 0.131 0.000 0.943 95 N CB 0.793 39.365 38.487 0.142 0.000 1.115 95 N HN 0.509 nan 8.380 nan 0.000 0.481 96 E N 3.260 123.525 120.200 0.109 0.000 2.204 96 E HA -0.177 4.174 4.350 0.001 0.000 0.194 96 E C 1.247 177.910 176.600 0.106 0.000 0.989 96 E CA 1.401 57.863 56.400 0.103 0.000 0.824 96 E CB 0.127 29.872 29.700 0.075 0.000 0.756 96 E HN 0.695 nan 8.360 nan 0.000 0.477 97 E N -1.048 119.212 120.200 0.101 0.000 2.150 97 E HA -0.098 4.252 4.350 0.001 0.000 0.193 97 E C 1.797 178.470 176.600 0.121 0.000 0.985 97 E CA 0.863 57.318 56.400 0.092 0.000 0.814 97 E CB -0.194 29.561 29.700 0.091 0.000 0.752 97 E HN 0.421 nan 8.360 nan 0.000 0.466 98 G N 0.808 109.711 108.800 0.172 0.000 2.394 98 G HA2 -0.204 3.757 3.960 0.001 0.000 0.214 98 G HA3 -0.204 3.757 3.960 0.001 0.000 0.214 98 G C 1.529 176.626 174.900 0.329 0.000 1.176 98 G CA 0.138 45.386 45.100 0.247 0.000 0.786 98 G HN 0.128 nan 8.290 nan 0.000 0.533 99 L N 0.041 121.463 121.223 0.332 0.000 2.081 99 L HA -0.053 4.287 4.340 0.001 0.000 0.212 99 L C 2.804 179.854 176.870 0.300 0.000 1.080 99 L CA 0.631 55.709 54.840 0.398 0.000 0.754 99 L CB -0.251 41.974 42.059 0.276 0.000 0.893 99 L HN 0.187 nan 8.230 nan 0.000 0.433 100 L N -1.677 119.618 121.223 0.120 0.000 2.291 100 L HA -0.202 4.138 4.340 0.001 0.000 0.214 100 L C 2.362 179.024 176.870 -0.348 0.000 1.120 100 L CA 0.692 55.479 54.840 -0.089 0.000 0.799 100 L CB -0.360 41.615 42.059 -0.141 0.000 0.925 100 L HN 0.240 nan 8.230 nan 0.000 0.446 101 F N -0.384 119.343 119.950 -0.372 0.000 2.163 101 F HA -0.186 4.341 4.527 0.001 0.000 0.297 101 F C 2.132 177.558 175.800 -0.625 0.000 1.094 101 F CA 1.276 58.906 58.000 -0.616 0.000 1.290 101 F CB -0.313 38.339 39.000 -0.579 0.000 1.017 101 F HN -0.055 nan 8.300 nan 0.000 0.483 102 Y N 0.920 121.003 120.300 -0.363 0.000 2.220 102 Y HA -0.109 4.441 4.550 0.001 0.000 0.291 102 Y C 2.645 178.334 175.900 -0.351 0.000 1.129 102 Y CA 1.546 59.363 58.100 -0.471 0.000 1.161 102 Y CB -1.177 37.195 38.460 -0.148 0.000 0.997 102 Y HN 0.233 nan 8.280 nan 0.000 0.522 103 E N -0.213 120.072 120.200 0.142 0.000 2.070 103 E HA -0.273 4.077 4.350 0.001 0.000 0.197 103 E C 1.779 178.489 176.600 0.183 0.000 1.004 103 E CA 1.865 58.463 56.400 0.330 0.000 0.805 103 E CB -0.317 29.637 29.700 0.425 0.000 0.744 103 E HN 0.673 nan 8.360 nan 0.000 0.451 104 H N -0.457 118.554 119.070 -0.099 0.000 2.389 104 H HA -0.116 4.440 4.556 0.001 0.000 0.299 104 H C 2.342 177.553 175.328 -0.195 0.000 1.081 104 H CA 0.767 56.759 56.048 -0.093 0.000 1.345 104 H CB 0.102 29.836 29.762 -0.048 0.000 1.393 104 H HN 0.211 nan 8.280 nan 0.000 0.520 105 L N 1.031 121.961 121.223 -0.489 0.000 2.027 105 L HA -0.138 4.202 4.340 0.001 0.000 0.206 105 L C 2.077 178.810 176.870 -0.229 0.000 1.074 105 L CA 1.315 55.794 54.840 -0.602 0.000 0.745 105 L CB -0.545 40.882 42.059 -1.054 0.000 0.898 105 L HN 0.186 nan 8.230 nan 0.000 0.433 106 L N -0.282 120.825 121.223 -0.194 0.000 2.127 106 L HA -0.232 4.108 4.340 0.001 0.000 0.211 106 L C 2.203 179.086 176.870 0.021 0.000 1.089 106 L CA 1.201 56.007 54.840 -0.057 0.000 0.757 106 L CB -0.816 41.218 42.059 -0.043 0.000 0.899 106 L HN 0.372 nan 8.230 nan 0.000 0.434 107 D N -0.364 120.063 120.400 0.046 0.000 2.097 107 D HA -0.185 4.455 4.640 0.001 0.000 0.195 107 D C 2.134 178.457 176.300 0.038 0.000 0.989 107 D CA 0.981 55.012 54.000 0.052 0.000 0.827 107 D CB -0.023 40.804 40.800 0.046 0.000 0.966 107 D HN 0.150 nan 8.370 nan 0.000 0.456 108 E N 0.519 120.754 120.200 0.059 0.000 2.085 108 E HA -0.099 4.252 4.350 0.001 0.000 0.194 108 E C 2.267 178.872 176.600 0.008 0.000 0.994 108 E CA 0.319 56.741 56.400 0.037 0.000 0.801 108 E CB -0.346 29.416 29.700 0.102 0.000 0.743 108 E HN 0.346 nan 8.360 nan 0.000 0.453 109 I N 0.557 121.132 120.570 0.009 0.000 2.113 109 I HA -0.291 3.879 4.170 0.001 0.000 0.238 109 I C 2.027 178.160 176.117 0.026 0.000 1.070 109 I CA 1.460 62.768 61.300 0.014 0.000 1.332 109 I CB -0.206 37.827 38.000 0.054 0.000 1.044 109 I HN 0.117 nan 8.210 nan 0.000 0.402 110 E N 0.293 120.515 120.200 0.036 0.000 2.209 110 E HA -0.243 4.107 4.350 0.001 0.000 0.196 110 E C 2.047 178.660 176.600 0.022 0.000 0.993 110 E CA 0.982 57.404 56.400 0.035 0.000 0.819 110 E CB -0.132 29.595 29.700 0.044 0.000 0.745 110 E HN 0.290 nan 8.360 nan 0.000 0.477 111 L N 0.255 121.486 121.223 0.013 0.000 2.141 111 L HA -0.096 4.245 4.340 0.001 0.000 0.209 111 L C 2.119 178.988 176.870 -0.002 0.000 1.094 111 L CA 1.485 56.327 54.840 0.002 0.000 0.763 111 L CB -0.323 41.731 42.059 -0.008 0.000 0.908 111 L HN 0.097 nan 8.230 nan 0.000 0.437 112 A N -1.612 121.206 122.820 -0.003 0.000 2.178 112 A HA 0.412 4.732 4.320 0.001 0.000 0.211 112 A C 1.639 179.228 177.584 0.008 0.000 1.157 112 A CA 0.674 52.709 52.037 -0.004 0.000 0.780 112 A CB -0.398 18.592 19.000 -0.016 0.000 0.828 112 A HN 0.514 nan 8.150 nan 0.000 0.476 113 G N -1.495 107.313 108.800 0.013 0.000 2.140 113 G HA2 -0.145 3.815 3.960 0.001 0.000 0.211 113 G HA3 -0.145 3.815 3.960 0.001 0.000 0.211 113 G C -0.182 174.728 174.900 0.016 0.000 1.013 113 G CA 0.191 45.301 45.100 0.017 0.000 0.705 113 G HN 0.362 nan 8.290 nan 0.000 0.508 114 L N 0.577 121.813 121.223 0.021 0.000 2.360 114 L HA 0.695 5.035 4.340 0.001 0.000 0.271 114 L C 0.508 177.396 176.870 0.030 0.000 1.057 114 L CA -1.024 53.831 54.840 0.024 0.000 0.803 114 L CB 1.150 43.239 42.059 0.050 0.000 1.207 114 L HN 0.063 nan 8.230 nan 0.000 0.445 115 I N 4.064 124.623 120.570 -0.019 0.000 2.330 115 I HA 0.353 4.523 4.170 0.001 0.000 0.289 115 I C -2.200 174.034 176.117 0.194 0.000 1.001 115 I CA -2.630 58.690 61.300 0.035 0.000 1.193 115 I CB 0.787 38.720 38.000 -0.112 0.000 1.345 115 I HN 0.319 nan 8.210 nan 0.000 0.461 116 P HA 0.420 nan 4.420 nan 0.000 0.278 116 P C -0.895 176.505 177.300 0.166 0.000 1.258 116 P CA -0.774 62.480 63.100 0.257 0.000 0.811 116 P CB 1.946 33.815 31.700 0.281 0.000 1.063 117 M N 2.464 122.047 119.600 -0.028 0.000 2.165 117 M HA 0.371 4.852 4.480 0.001 0.000 0.283 117 M C -1.858 174.106 176.300 -0.561 0.000 0.978 117 M CA -0.965 54.229 55.300 -0.177 0.000 0.948 117 M CB 1.389 33.895 32.600 -0.157 0.000 1.599 117 M HN 0.261 nan 8.290 nan 0.000 0.450 118 L N 5.021 125.854 121.223 -0.649 0.000 2.282 118 L HA 0.599 4.940 4.340 0.001 0.000 0.288 118 L C -0.778 175.856 176.870 -0.393 0.000 1.033 118 L CA -0.121 54.188 54.840 -0.884 0.000 0.807 118 L CB 1.714 43.261 42.059 -0.854 0.000 1.209 118 L HN 0.717 nan 8.230 nan 0.000 0.423 119 T N 6.103 120.455 114.554 -0.338 0.000 2.744 119 T HA 0.271 4.621 4.350 0.001 0.000 0.291 119 T C 1.326 176.067 174.700 0.068 0.000 0.957 119 T CA -0.427 61.639 62.100 -0.057 0.000 1.002 119 T CB 1.460 70.315 68.868 -0.022 0.000 0.919 119 T HN 0.579 nan 8.240 nan 0.000 0.468 120 L N 1.908 123.256 121.223 0.209 0.000 2.044 120 L HA 0.090 4.430 4.340 0.001 0.000 0.205 120 L C 0.356 177.595 176.870 0.614 0.000 1.075 120 L CA 1.106 56.130 54.840 0.306 0.000 0.747 120 L CB 0.002 42.231 42.059 0.284 0.000 0.903 120 L HN 0.602 nan 8.230 nan 0.000 0.435 121 Y N -0.718 119.854 120.300 0.452 0.000 2.363 121 Y HA 0.304 4.855 4.550 0.001 0.000 0.325 121 Y C -0.253 175.886 175.900 0.399 0.000 0.984 121 Y CA -1.043 57.390 58.100 0.555 0.000 1.248 121 Y CB 0.398 39.249 38.460 0.651 0.000 1.116 121 Y HN -0.008 nan 8.280 nan 0.000 0.470 122 H N 6.902 125.830 119.070 -0.237 0.000 2.534 122 H HA 0.172 4.728 4.556 0.001 0.000 0.250 122 H C -0.745 174.301 175.328 -0.470 0.000 1.256 122 H CA -0.212 55.591 56.048 -0.408 0.000 1.000 122 H CB -0.161 29.454 29.762 -0.245 0.000 1.801 122 H HN 0.938 nan 8.280 nan 0.000 0.569 123 W N -0.095 120.718 121.300 -0.812 0.000 1.432 123 W HA -0.194 4.466 4.660 0.001 0.000 0.247 123 W C -0.258 176.316 176.519 0.092 0.000 1.009 123 W CA 0.509 57.650 57.345 -0.340 0.000 0.410 123 W CB -2.322 27.026 29.460 -0.187 0.000 2.021 123 W HN 0.471 nan 8.180 nan 0.000 1.167 124 D N 1.110 121.674 120.400 0.273 0.000 2.943 124 D HA 0.404 5.045 4.640 0.001 0.000 0.249 124 D C 0.306 176.787 176.300 0.301 0.000 1.231 124 D CA -0.419 53.774 54.000 0.322 0.000 0.979 124 D CB -0.378 40.597 40.800 0.292 0.000 1.053 124 D HN 0.081 nan 8.370 nan 0.000 0.504 125 L N 1.269 122.694 121.223 0.336 0.000 2.559 125 L HA 0.185 4.525 4.340 0.001 0.000 0.274 125 L C -2.321 174.337 176.870 -0.353 0.000 1.205 125 L CA -1.086 53.710 54.840 -0.074 0.000 0.907 125 L CB 0.198 42.191 42.059 -0.111 0.000 1.153 125 L HN -0.016 nan 8.230 nan 0.000 0.490 126 P HA -0.013 nan 4.420 nan 0.000 0.264 126 P C -0.204 176.721 177.300 -0.625 0.000 1.193 126 P CA 0.034 62.779 63.100 -0.592 0.000 0.763 126 P CB 0.702 31.832 31.700 -0.950 0.000 0.810 127 Q N 4.908 124.525 119.800 -0.305 0.000 2.135 127 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 127 Q C 1.652 177.508 176.000 -0.239 0.000 0.981 127 Q CA 1.963 57.631 55.803 -0.225 0.000 0.856 127 Q CB -0.698 27.996 28.738 -0.073 0.000 0.902 127 Q HN 0.665 nan 8.270 nan 0.000 0.425 128 W N -0.243 120.943 121.300 -0.189 0.000 2.350 128 W HA -0.141 4.520 4.660 0.001 0.000 0.289 128 W C 1.331 177.709 176.519 -0.235 0.000 1.215 128 W CA 0.732 57.971 57.345 -0.176 0.000 1.236 128 W CB -0.890 28.480 29.460 -0.149 0.000 1.130 128 W HN 0.141 nan 8.180 nan 0.000 0.541 129 I N 1.300 121.189 120.570 -1.135 0.000 2.252 129 I HA -0.276 3.895 4.170 0.001 0.000 0.245 129 I C 2.665 178.447 176.117 -0.559 0.000 1.102 129 I CA 2.122 62.788 61.300 -1.055 0.000 1.385 129 I CB -0.674 36.452 38.000 -1.456 0.000 1.064 129 I HN -0.054 nan 8.210 nan 0.000 0.414 130 E N 1.603 121.521 120.200 -0.470 0.000 2.110 130 E HA -0.240 4.111 4.350 0.001 0.000 0.193 130 E C 1.646 178.157 176.600 -0.148 0.000 0.988 130 E CA 1.585 57.818 56.400 -0.279 0.000 0.804 130 E CB -0.170 29.374 29.700 -0.260 0.000 0.745 130 E HN 0.375 nan 8.360 nan 0.000 0.458 131 D N 0.621 120.950 120.400 -0.118 0.000 2.123 131 D HA -0.184 4.457 4.640 0.001 0.000 0.196 131 D C 1.390 177.683 176.300 -0.012 0.000 0.992 131 D CA 1.225 55.206 54.000 -0.031 0.000 0.833 131 D CB -0.222 40.588 40.800 0.017 0.000 0.954 131 D HN 0.453 nan 8.370 nan 0.000 0.455 132 E N -0.604 119.576 120.200 -0.033 0.000 2.516 132 E HA 0.114 4.465 4.350 0.001 0.000 0.199 132 E C 1.190 177.786 176.600 -0.006 0.000 1.069 132 E CA 0.431 56.834 56.400 0.005 0.000 0.876 132 E CB 0.315 30.032 29.700 0.028 0.000 0.843 132 E HN 0.389 nan 8.360 nan 0.000 0.530 133 G N -0.383 108.398 108.800 -0.032 0.000 2.296 133 G HA2 -0.165 3.795 3.960 0.001 0.000 0.188 133 G HA3 -0.165 3.795 3.960 0.001 0.000 0.188 133 G C 0.725 175.594 174.900 -0.052 0.000 1.000 133 G CA -0.299 44.797 45.100 -0.006 0.000 0.672 133 G HN 0.659 nan 8.290 nan 0.000 0.483 134 G N -0.413 108.285 108.800 -0.170 0.000 2.550 134 G HA2 -0.324 3.637 3.960 0.001 0.000 0.277 134 G HA3 -0.324 3.637 3.960 0.001 0.000 0.277 134 G C 0.791 175.505 174.900 -0.310 0.000 1.190 134 G CA 0.882 45.819 45.100 -0.273 0.000 0.971 134 G HN 0.973 nan 8.290 nan 0.000 0.559 135 W N 1.227 122.450 121.300 -0.129 0.000 2.905 135 W HA 0.240 4.901 4.660 0.001 0.000 0.251 135 W C 2.895 179.267 176.519 -0.246 0.000 1.305 135 W CA 1.224 58.449 57.345 -0.200 0.000 1.465 135 W CB 0.059 29.361 29.460 -0.263 0.000 1.122 135 W HN 0.764 nan 8.180 nan 0.000 0.659 136 T N -1.861 112.577 114.554 -0.193 0.000 3.215 136 T HA 0.017 4.368 4.350 0.001 0.000 0.254 136 T C 0.560 175.330 174.700 0.118 0.000 1.149 136 T CA 0.360 62.363 62.100 -0.161 0.000 1.042 136 T CB -0.119 68.635 68.868 -0.190 0.000 0.966 136 T HN -0.201 nan 8.240 nan 0.000 0.534 137 Q N 0.970 120.898 119.800 0.214 0.000 2.333 137 Q HA 0.423 4.764 4.340 0.001 0.000 0.267 137 Q C 0.909 176.943 176.000 0.058 0.000 1.012 137 Q CA -0.670 55.243 55.803 0.184 0.000 0.824 137 Q CB 1.816 30.595 28.738 0.068 0.000 1.290 137 Q HN 0.335 nan 8.270 nan 0.000 0.449 138 R N 1.542 121.978 120.500 -0.107 0.000 2.139 138 R HA -0.174 4.167 4.340 0.001 0.000 0.243 138 R C 1.083 177.278 176.300 -0.176 0.000 1.145 138 R CA 1.265 57.124 56.100 -0.402 0.000 0.976 138 R CB 0.136 30.325 30.300 -0.185 0.000 0.866 138 R HN 0.671 nan 8.270 nan 0.000 0.449 139 E N 0.478 120.641 120.200 -0.062 0.000 2.160 139 E HA -0.137 4.214 4.350 0.001 0.000 0.195 139 E C 1.718 178.307 176.600 -0.019 0.000 0.991 139 E CA 1.572 57.942 56.400 -0.050 0.000 0.810 139 E CB -0.107 29.594 29.700 0.002 0.000 0.742 139 E HN 0.331 nan 8.360 nan 0.000 0.466 140 T N 1.220 115.799 114.554 0.042 0.000 2.721 140 T HA -0.205 4.145 4.350 0.001 0.000 0.268 140 T C 1.845 176.637 174.700 0.153 0.000 1.038 140 T CA 1.127 63.261 62.100 0.057 0.000 1.145 140 T CB -0.203 68.531 68.868 -0.224 0.000 0.858 140 T HN 0.142 nan 8.240 nan 0.000 0.459 141 I N 0.683 121.311 120.570 0.095 0.000 2.286 141 I HA -0.168 4.002 4.170 0.001 0.000 0.248 141 I C 2.822 179.055 176.117 0.193 0.000 1.115 141 I CA 1.043 62.448 61.300 0.175 0.000 1.392 141 I CB -0.287 37.741 38.000 0.047 0.000 1.065 141 I HN 0.132 nan 8.210 nan 0.000 0.418 142 Q N 0.020 119.853 119.800 0.055 0.000 2.084 142 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 142 Q C 2.255 178.298 176.000 0.073 0.000 0.978 142 Q CA 1.527 57.335 55.803 0.008 0.000 0.844 142 Q CB -0.616 28.062 28.738 -0.099 0.000 0.898 142 Q HN 0.616 nan 8.270 nan 0.000 0.426 143 H N -0.665 118.544 119.070 0.232 0.000 2.352 143 H HA -0.143 4.414 4.556 0.001 0.000 0.299 143 H C 1.937 177.518 175.328 0.422 0.000 1.097 143 H CA 1.266 57.525 56.048 0.352 0.000 1.311 143 H CB -0.645 29.313 29.762 0.327 0.000 1.377 143 H HN 0.232 nan 8.280 nan 0.000 0.504 144 F N 1.855 122.048 119.950 0.405 0.000 2.075 144 F HA -0.184 4.343 4.527 0.001 0.000 0.297 144 F C 2.629 178.452 175.800 0.038 0.000 1.113 144 F CA 1.755 59.847 58.000 0.153 0.000 1.218 144 F CB -0.140 38.997 39.000 0.229 0.000 0.984 144 F HN -0.074 nan 8.300 nan 0.000 0.472 145 K N -0.350 120.157 120.400 0.178 0.000 2.077 145 K HA -0.241 4.079 4.320 0.001 0.000 0.213 145 K C 1.976 178.524 176.600 -0.087 0.000 1.051 145 K CA 2.502 58.800 56.287 0.018 0.000 0.929 145 K CB -0.585 31.954 32.500 0.065 0.000 0.715 145 K HN 0.320 nan 8.250 nan 0.000 0.451 146 T N -0.151 114.414 114.554 0.019 0.000 2.652 146 T HA -0.220 4.130 4.350 0.001 0.000 0.267 146 T C 1.481 176.177 174.700 -0.007 0.000 1.039 146 T CA 1.734 63.867 62.100 0.054 0.000 1.153 146 T CB -0.555 68.428 68.868 0.191 0.000 0.863 146 T HN 0.381 nan 8.240 nan 0.000 0.428 147 Y N 2.159 122.320 120.300 -0.232 0.000 2.181 147 Y HA 0.006 4.556 4.550 0.001 0.000 0.288 147 Y C 2.457 178.048 175.900 -0.515 0.000 1.146 147 Y CA 0.791 58.623 58.100 -0.447 0.000 1.164 147 Y CB -0.887 36.949 38.460 -1.040 0.000 0.982 147 Y HN 0.166 nan 8.280 nan 0.000 0.515 148 A N -1.306 120.936 122.820 -0.964 0.000 2.014 148 A HA -0.089 4.232 4.320 0.001 0.000 0.218 148 A C 2.479 179.787 177.584 -0.460 0.000 1.163 148 A CA 1.488 52.994 52.037 -0.885 0.000 0.652 148 A CB -1.076 17.404 19.000 -0.866 0.000 0.808 148 A HN 0.477 nan 8.150 nan 0.000 0.449 149 S N -0.654 114.860 115.700 -0.309 0.000 2.371 149 S HA -0.097 4.374 4.470 0.001 0.000 0.224 149 S C 1.934 176.455 174.600 -0.132 0.000 1.029 149 S CA 1.394 59.482 58.200 -0.186 0.000 0.978 149 S CB -0.342 62.788 63.200 -0.116 0.000 0.833 149 S HN 0.326 nan 8.310 nan 0.000 0.466 150 V N 1.732 121.587 119.914 -0.099 0.000 2.295 150 V HA -0.167 3.953 4.120 0.001 0.000 0.246 150 V C 2.172 178.264 176.094 -0.004 0.000 1.049 150 V CA 1.666 63.950 62.300 -0.027 0.000 1.024 150 V CB -0.633 31.219 31.823 0.048 0.000 0.648 150 V HN 0.402 nan 8.190 nan 0.000 0.447 151 I N -0.764 119.812 120.570 0.010 0.000 2.361 151 I HA -0.241 3.930 4.170 0.001 0.000 0.251 151 I C 2.321 178.648 176.117 0.349 0.000 1.133 151 I CA 1.784 63.225 61.300 0.236 0.000 1.413 151 I CB -0.391 37.662 38.000 0.089 0.000 1.073 151 I HN 0.235 nan 8.210 nan 0.000 0.424 152 M N -0.898 118.748 119.600 0.077 0.000 2.388 152 M HA -0.090 4.390 4.480 0.001 0.000 0.265 152 M C 1.341 177.665 176.300 0.039 0.000 1.088 152 M CA 1.007 56.319 55.300 0.019 0.000 1.134 152 M CB -0.219 32.195 32.600 -0.311 0.000 1.384 152 M HN 0.149 nan 8.290 nan 0.000 0.447 153 D N -0.046 120.340 120.400 -0.025 0.000 2.149 153 D HA -0.069 4.572 4.640 0.001 0.000 0.206 153 D C 1.937 178.178 176.300 -0.100 0.000 0.967 153 D CA 0.891 54.860 54.000 -0.052 0.000 0.848 153 D CB -0.262 40.500 40.800 -0.063 0.000 0.998 153 D HN 0.024 nan 8.370 nan 0.000 0.474 154 R N -0.215 120.161 120.500 -0.207 0.000 2.159 154 R HA -0.014 4.326 4.340 0.001 0.000 0.237 154 R C 0.231 176.011 176.300 -0.867 0.000 1.131 154 R CA 0.905 56.668 56.100 -0.561 0.000 0.982 154 R CB -0.365 29.484 30.300 -0.751 0.000 0.868 154 R HN 0.146 nan 8.270 nan 0.000 0.453 155 F N -3.897 116.155 119.950 0.170 0.000 2.979 155 F HA 0.499 5.026 4.527 0.001 0.000 0.370 155 F C 1.727 177.682 175.800 0.257 0.000 1.320 155 F CA -0.398 57.716 58.000 0.190 0.000 1.095 155 F CB 0.174 39.277 39.000 0.172 0.000 1.553 155 F HN -0.048 nan 8.300 nan 0.000 0.493 156 G N -0.302 108.805 108.800 0.511 0.000 2.284 156 G HA2 -0.288 3.672 3.960 0.001 0.000 0.230 156 G HA3 -0.288 3.672 3.960 0.001 0.000 0.230 156 G C 0.971 176.062 174.900 0.319 0.000 1.021 156 G CA 0.383 45.834 45.100 0.585 0.000 0.619 156 G HN 0.610 nan 8.290 nan 0.000 0.510 157 E N 0.203 120.529 120.200 0.211 0.000 2.478 157 E HA 0.078 4.428 4.350 0.001 0.000 0.198 157 E C 2.342 179.022 176.600 0.134 0.000 1.046 157 E CA 0.454 56.935 56.400 0.136 0.000 0.870 157 E CB -0.034 29.723 29.700 0.095 0.000 0.818 157 E HN 0.505 nan 8.360 nan 0.000 0.527 158 R N -0.381 120.221 120.500 0.169 0.000 2.369 158 R HA 0.159 4.499 4.340 0.001 0.000 0.210 158 R C -0.127 176.207 176.300 0.057 0.000 0.881 158 R CA -0.148 56.031 56.100 0.132 0.000 1.031 158 R CB 0.896 31.315 30.300 0.199 0.000 1.184 158 R HN 0.030 nan 8.270 nan 0.000 0.581 159 I N 2.226 122.799 120.570 0.005 0.000 2.304 159 I HA 0.105 4.275 4.170 0.001 0.000 0.291 159 I C 0.410 176.420 176.117 -0.179 0.000 1.018 159 I CA -0.156 60.995 61.300 -0.250 0.000 1.260 159 I CB 1.203 38.686 38.000 -0.862 0.000 1.390 159 I HN -0.034 nan 8.210 nan 0.000 0.475 160 N N 4.848 123.468 118.700 -0.134 0.000 2.368 160 N HA -0.030 4.711 4.740 0.001 0.000 0.176 160 N C -0.671 174.566 175.510 -0.455 0.000 1.021 160 N CA 0.810 53.729 53.050 -0.218 0.000 0.888 160 N CB 0.113 38.532 38.487 -0.112 0.000 0.995 160 N HN 0.531 nan 8.380 nan 0.000 0.437 161 W N -0.190 121.047 121.300 -0.104 0.000 2.647 161 W HA 0.423 5.083 4.660 0.001 0.000 0.328 161 W C -1.298 175.137 176.519 -0.139 0.000 1.018 161 W CA -0.829 56.499 57.345 -0.028 0.000 1.245 161 W CB 0.361 29.789 29.460 -0.053 0.000 1.356 161 W HN -0.136 nan 8.180 nan 0.000 0.443 162 W N 3.365 124.843 121.300 0.297 0.000 2.433 162 W HA 0.356 5.016 4.660 0.001 0.000 0.315 162 W C 0.170 176.806 176.519 0.195 0.000 1.087 162 W CA -0.579 56.859 57.345 0.155 0.000 1.205 162 W CB 1.112 30.613 29.460 0.068 0.000 1.288 162 W HN 0.200 nan 8.180 nan 0.000 0.504 163 N N 2.051 120.942 118.700 0.319 0.000 2.443 163 N HA 0.128 4.868 4.740 0.001 0.000 0.269 163 N C 0.782 176.403 175.510 0.184 0.000 0.985 163 N CA -0.040 53.136 53.050 0.210 0.000 0.921 163 N CB 1.434 39.983 38.487 0.104 0.000 1.195 163 N HN 0.530 nan 8.380 nan 0.000 0.492 164 T N 1.541 116.191 114.554 0.159 0.000 2.697 164 T HA 0.125 4.476 4.350 0.001 0.000 0.244 164 T C 0.982 175.819 174.700 0.227 0.000 1.090 164 T CA 0.564 62.800 62.100 0.227 0.000 1.255 164 T CB 0.065 69.094 68.868 0.268 0.000 0.931 164 T HN 0.256 nan 8.240 nan 0.000 0.406 165 I N 2.809 123.451 120.570 0.121 0.000 2.392 165 I HA 0.387 4.557 4.170 0.001 0.000 0.295 165 I C -0.018 176.122 176.117 0.038 0.000 0.985 165 I CA -1.384 59.992 61.300 0.126 0.000 1.221 165 I CB 0.872 38.882 38.000 0.017 0.000 1.366 165 I HN 0.505 nan 8.210 nan 0.000 0.467 166 N N 6.742 125.463 118.700 0.035 0.000 2.439 166 N HA 0.073 4.813 4.740 0.001 0.000 0.249 166 N C -0.612 174.940 175.510 0.069 0.000 1.003 166 N CA 0.070 53.041 53.050 -0.132 0.000 0.942 166 N CB 0.668 38.788 38.487 -0.611 0.000 1.115 166 N HN 0.565 nan 8.380 nan 0.000 0.505 167 E N 1.887 122.087 120.200 -0.001 0.000 2.313 167 E HA -0.121 4.229 4.350 0.001 0.000 0.190 167 E C -1.911 174.619 176.600 -0.118 0.000 1.406 167 E CA -0.205 56.195 56.400 -0.001 0.000 0.668 167 E CB -0.566 29.265 29.700 0.218 0.000 1.135 167 E HN 0.607 nan 8.360 nan 0.000 0.375 168 P HA -0.219 nan 4.420 nan 0.000 0.220 168 P C 1.066 178.003 177.300 -0.604 0.000 1.144 168 P CA 1.230 64.127 63.100 -0.338 0.000 0.800 168 P CB -0.082 31.493 31.700 -0.208 0.000 0.772 169 Y N -0.064 119.580 120.300 -1.094 0.000 2.165 169 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 169 Y C 2.236 177.786 175.900 -0.582 0.000 1.155 169 Y CA 1.634 59.078 58.100 -1.092 0.000 1.164 169 Y CB -1.014 36.898 38.460 -0.915 0.000 0.978 169 Y HN -0.077 nan 8.280 nan 0.000 0.513 170 C N 0.316 119.299 119.300 -0.528 0.000 2.457 170 C HA 0.025 4.485 4.460 0.001 0.000 0.278 170 C C 3.041 177.533 174.990 -0.829 0.000 1.309 170 C CA 1.045 59.618 59.018 -0.742 0.000 1.735 170 C CB -1.616 25.639 27.740 -0.809 0.000 1.992 170 C HN 0.747 nan 8.230 nan 0.000 0.493 171 A N 0.940 123.298 122.820 -0.770 0.000 1.968 171 A HA -0.089 4.232 4.320 0.001 0.000 0.217 171 A C 2.249 179.617 177.584 -0.360 0.000 1.169 171 A CA 2.138 53.828 52.037 -0.579 0.000 0.638 171 A CB -0.532 18.244 19.000 -0.373 0.000 0.812 171 A HN 0.677 nan 8.150 nan 0.000 0.446 172 S N -0.354 115.121 115.700 -0.374 0.000 2.384 172 S HA 0.062 4.533 4.470 0.001 0.000 0.217 172 S C 1.895 176.297 174.600 -0.331 0.000 1.041 172 S CA 0.932 58.990 58.200 -0.236 0.000 0.948 172 S CB -0.763 62.350 63.200 -0.144 0.000 0.872 172 S HN 0.354 nan 8.310 nan 0.000 0.512 173 I N 1.919 122.184 120.570 -0.508 0.000 2.163 173 I HA -0.095 4.076 4.170 0.001 0.000 0.240 173 I C 2.372 178.119 176.117 -0.617 0.000 1.081 173 I CA 1.299 62.240 61.300 -0.597 0.000 1.353 173 I CB -0.351 37.153 38.000 -0.827 0.000 1.054 173 I HN 0.255 nan 8.210 nan 0.000 0.407 174 L N 0.018 120.815 121.223 -0.710 0.000 2.240 174 L HA -0.007 4.333 4.340 0.001 0.000 0.211 174 L C 2.548 179.062 176.870 -0.593 0.000 1.106 174 L CA 1.054 55.505 54.840 -0.649 0.000 0.793 174 L CB -1.030 40.484 42.059 -0.908 0.000 0.927 174 L HN 0.316 nan 8.230 nan 0.000 0.446 175 G N -0.890 107.564 108.800 -0.578 0.000 2.396 175 G HA2 -0.212 3.749 3.960 0.001 0.000 0.214 175 G HA3 -0.212 3.749 3.960 0.001 0.000 0.214 175 G C 1.105 175.522 174.900 -0.805 0.000 1.166 175 G CA 0.475 45.181 45.100 -0.656 0.000 0.793 175 G HN 0.337 nan 8.290 nan 0.000 0.533 176 Y N -0.574 119.432 120.300 -0.490 0.000 2.471 176 Y HA 0.339 4.889 4.550 0.001 0.000 0.249 176 Y C 2.321 177.871 175.900 -0.584 0.000 1.116 176 Y CA 0.059 57.897 58.100 -0.438 0.000 1.240 176 Y CB 1.065 39.304 38.460 -0.368 0.000 1.251 176 Y HN 0.205 nan 8.280 nan 0.000 0.527 177 G N -0.553 107.837 108.800 -0.684 0.000 2.850 177 G HA2 -0.074 3.887 3.960 0.001 0.000 0.207 177 G HA3 -0.074 3.887 3.960 0.001 0.000 0.207 177 G C 1.527 175.721 174.900 -1.177 0.000 1.174 177 G CA 0.871 45.164 45.100 -1.345 0.000 0.844 177 G HN 0.256 nan 8.290 nan 0.000 0.635 178 T N -2.325 111.797 114.554 -0.720 0.000 3.081 178 T HA 0.379 4.730 4.350 0.001 0.000 0.250 178 T C 1.953 176.477 174.700 -0.293 0.000 1.100 178 T CA 1.048 62.911 62.100 -0.395 0.000 1.038 178 T CB 0.299 69.058 68.868 -0.181 0.000 0.962 178 T HN 1.485 nan 8.240 nan 0.000 0.516 179 G N 1.841 110.439 108.800 -0.336 0.000 2.225 179 G HA2 -0.313 3.648 3.960 0.001 0.000 0.254 179 G HA3 -0.313 3.648 3.960 0.001 0.000 0.254 179 G C 0.690 175.504 174.900 -0.143 0.000 0.988 179 G CA 0.383 45.351 45.100 -0.221 0.000 0.625 179 G HN 0.616 nan 8.290 nan 0.000 0.527 180 E N -0.123 119.974 120.200 -0.172 0.000 2.427 180 E HA 0.123 4.473 4.350 0.001 0.000 0.196 180 E C 0.910 177.555 176.600 0.074 0.000 1.028 180 E CA 0.402 56.796 56.400 -0.009 0.000 0.864 180 E CB 0.078 29.751 29.700 -0.046 0.000 0.813 180 E HN 0.783 nan 8.360 nan 0.000 0.514 181 H N -0.685 118.050 119.070 -0.558 0.000 2.771 181 H HA 0.538 5.094 4.556 0.001 0.000 0.367 181 H C -0.390 173.836 175.328 -1.837 0.000 1.172 181 H CA -1.405 54.032 56.048 -1.019 0.000 1.186 181 H CB 1.562 30.955 29.762 -0.616 0.000 1.790 181 H HN 0.057 nan 8.280 nan 0.000 0.556 182 A N 2.081 123.328 122.820 -2.622 0.000 2.555 182 A HA 0.012 4.332 4.320 0.001 0.000 0.233 182 A C -1.565 175.295 177.584 -1.206 0.000 1.060 182 A CA -0.750 50.071 52.037 -2.027 0.000 0.759 182 A CB -0.167 17.602 19.000 -2.053 0.000 0.995 182 A HN 0.611 nan 8.150 nan 0.000 0.506 183 P HA 0.114 nan 4.420 nan 0.000 0.249 183 P C 0.718 177.733 177.300 -0.475 0.000 1.229 183 P CA 1.061 63.723 63.100 -0.731 0.000 0.788 183 P CB 0.231 31.507 31.700 -0.706 0.000 1.072 184 G N -0.208 108.233 108.800 -0.598 0.000 2.141 184 G HA2 -0.170 3.791 3.960 0.001 0.000 0.195 184 G HA3 -0.170 3.791 3.960 0.001 0.000 0.195 184 G C -0.190 174.643 174.900 -0.111 0.000 1.012 184 G CA -0.482 44.494 45.100 -0.206 0.000 0.696 184 G HN 0.470 nan 8.290 nan 0.000 0.508 185 H N 0.224 119.054 119.070 -0.400 0.000 2.607 185 H HA 0.457 5.013 4.556 0.001 0.000 0.367 185 H C 0.083 175.208 175.328 -0.337 0.000 1.181 185 H CA -0.005 55.867 56.048 -0.292 0.000 1.402 185 H CB 0.844 30.496 29.762 -0.184 0.000 1.474 185 H HN 0.376 nan 8.280 nan 0.000 0.596 186 E N 2.083 122.167 120.200 -0.193 0.000 3.037 186 E HA 0.146 4.497 4.350 0.001 0.000 0.220 186 E C -0.916 175.457 176.600 -0.379 0.000 1.142 186 E CA -0.437 55.754 56.400 -0.348 0.000 0.888 186 E CB 0.569 30.118 29.700 -0.251 0.000 1.329 186 E HN 0.372 nan 8.360 nan 0.000 0.409 187 N N 1.597 120.009 118.700 -0.480 0.000 2.599 187 N HA 0.070 4.810 4.740 0.001 0.000 0.283 187 N C -0.350 174.849 175.510 -0.519 0.000 1.160 187 N CA -0.402 52.414 53.050 -0.389 0.000 0.869 187 N CB 0.552 38.927 38.487 -0.187 0.000 1.448 187 N HN 0.379 nan 8.380 nan 0.000 0.535 188 W N 2.179 123.159 121.300 -0.533 0.000 2.342 188 W HA -0.013 4.648 4.660 0.001 0.000 0.297 188 W C 2.339 178.512 176.519 -0.576 0.000 1.213 188 W CA 0.495 57.341 57.345 -0.831 0.000 1.251 188 W CB 0.186 28.858 29.460 -1.314 0.000 1.136 188 W HN 0.525 nan 8.180 nan 0.000 0.526 189 R N 0.892 121.359 120.500 -0.056 0.000 2.091 189 R HA -0.203 4.138 4.340 0.001 0.000 0.238 189 R C 1.892 178.149 176.300 -0.072 0.000 1.136 189 R CA 2.045 58.200 56.100 0.092 0.000 0.959 189 R CB -0.295 30.099 30.300 0.156 0.000 0.856 189 R HN 0.238 nan 8.270 nan 0.000 0.437 190 E N -0.509 119.592 120.200 -0.164 0.000 2.107 190 E HA -0.147 4.204 4.350 0.001 0.000 0.191 190 E C 1.967 178.325 176.600 -0.403 0.000 0.982 190 E CA 0.917 57.165 56.400 -0.253 0.000 0.809 190 E CB -0.073 29.550 29.700 -0.128 0.000 0.756 190 E HN 0.444 nan 8.360 nan 0.000 0.459 191 A N 1.103 123.679 122.820 -0.408 0.000 1.865 191 A HA -0.177 4.143 4.320 0.001 0.000 0.217 191 A C 1.974 179.293 177.584 -0.442 0.000 1.191 191 A CA 1.265 53.018 52.037 -0.473 0.000 0.623 191 A CB -0.996 17.601 19.000 -0.673 0.000 0.826 191 A HN 0.215 nan 8.150 nan 0.000 0.444 192 F N 0.284 120.072 119.950 -0.270 0.000 2.171 192 F HA -0.161 4.366 4.527 0.001 0.000 0.300 192 F C 2.794 178.181 175.800 -0.688 0.000 1.090 192 F CA 1.249 59.041 58.000 -0.347 0.000 1.293 192 F CB -0.628 38.213 39.000 -0.265 0.000 1.013 192 F HN 0.148 nan 8.300 nan 0.000 0.486 193 T N 0.131 114.277 114.554 -0.680 0.000 2.643 193 T HA -0.207 4.144 4.350 0.001 0.000 0.264 193 T C 2.300 176.528 174.700 -0.785 0.000 1.045 193 T CA 1.345 62.857 62.100 -0.980 0.000 1.155 193 T CB -0.660 67.845 68.868 -0.605 0.000 0.863 193 T HN 0.315 nan 8.240 nan 0.000 0.420 194 A N 1.440 123.903 122.820 -0.596 0.000 1.948 194 A HA 0.013 4.334 4.320 0.001 0.000 0.220 194 A C 2.578 179.992 177.584 -0.283 0.000 1.177 194 A CA 2.060 53.830 52.037 -0.444 0.000 0.636 194 A CB -1.054 17.605 19.000 -0.568 0.000 0.815 194 A HN 0.535 nan 8.150 nan 0.000 0.449 195 A N -1.457 121.272 122.820 -0.151 0.000 1.968 195 A HA -0.075 4.245 4.320 0.001 0.000 0.217 195 A C 1.970 179.643 177.584 0.149 0.000 1.169 195 A CA 1.902 54.007 52.037 0.112 0.000 0.638 195 A CB -0.705 18.531 19.000 0.393 0.000 0.812 195 A HN 0.771 nan 8.150 nan 0.000 0.446 196 H N -0.825 118.238 119.070 -0.013 0.000 2.363 196 H HA -0.078 4.479 4.556 0.001 0.000 0.301 196 H C 1.844 177.270 175.328 0.163 0.000 1.074 196 H CA 2.126 58.254 56.048 0.133 0.000 1.354 196 H CB -0.364 29.479 29.762 0.134 0.000 1.397 196 H HN 0.734 nan 8.280 nan 0.000 0.516 197 H N -1.199 117.838 119.070 -0.056 0.000 2.353 197 H HA -0.091 4.465 4.556 0.001 0.000 0.300 197 H C 2.178 177.402 175.328 -0.174 0.000 1.090 197 H CA 0.887 56.904 56.048 -0.051 0.000 1.327 197 H CB 0.144 30.002 29.762 0.159 0.000 1.383 197 H HN 0.348 nan 8.280 nan 0.000 0.508 198 I N 0.848 121.254 120.570 -0.273 0.000 2.493 198 I HA -0.186 3.984 4.170 0.001 0.000 0.254 198 I C 1.844 177.769 176.117 -0.320 0.000 1.160 198 I CA 1.041 61.969 61.300 -0.619 0.000 1.445 198 I CB -0.045 37.424 38.000 -0.885 0.000 1.086 198 I HN 0.187 nan 8.210 nan 0.000 0.433 199 L N -0.704 120.429 121.223 -0.150 0.000 2.179 199 L HA -0.091 4.249 4.340 0.001 0.000 0.208 199 L C 2.423 179.230 176.870 -0.105 0.000 1.096 199 L CA 0.936 55.733 54.840 -0.071 0.000 0.779 199 L CB -0.300 41.764 42.059 0.007 0.000 0.922 199 L HN 0.271 nan 8.230 nan 0.000 0.443 200 M N -1.604 117.897 119.600 -0.166 0.000 2.254 200 M HA -0.211 4.269 4.480 0.001 0.000 0.265 200 M C 2.379 178.584 176.300 -0.158 0.000 1.066 200 M CA 1.199 56.404 55.300 -0.158 0.000 1.123 200 M CB -0.445 32.059 32.600 -0.160 0.000 1.388 200 M HN 0.377 nan 8.290 nan 0.000 0.425 201 C N -0.570 118.585 119.300 -0.241 0.000 2.419 201 C HA -0.165 4.295 4.460 0.001 0.000 0.281 201 C C 2.728 177.506 174.990 -0.354 0.000 1.336 201 C CA 0.924 59.665 59.018 -0.462 0.000 1.770 201 C CB -1.647 25.450 27.740 -1.072 0.000 1.929 201 C HN 0.572 nan 8.230 nan 0.000 0.509 202 H N 0.994 119.887 119.070 -0.295 0.000 2.321 202 H HA -0.093 4.464 4.556 0.001 0.000 0.300 202 H C 2.373 177.625 175.328 -0.127 0.000 1.087 202 H CA 2.022 57.961 56.048 -0.181 0.000 1.319 202 H CB -0.573 29.084 29.762 -0.174 0.000 1.379 202 H HN 0.431 nan 8.280 nan 0.000 0.501 203 G N 2.138 110.700 108.800 -0.397 0.000 2.446 203 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 203 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 203 G C 1.791 176.556 174.900 -0.225 0.000 1.168 203 G CA 0.884 45.769 45.100 -0.358 0.000 0.771 203 G HN 0.334 nan 8.290 nan 0.000 0.551 204 I N 2.015 122.514 120.570 -0.119 0.000 2.113 204 I HA -0.243 3.927 4.170 0.001 0.000 0.242 204 I C 3.238 179.354 176.117 -0.002 0.000 1.064 204 I CA 1.554 62.846 61.300 -0.014 0.000 1.320 204 I CB -1.294 36.771 38.000 0.108 0.000 1.028 204 I HN 0.283 nan 8.210 nan 0.000 0.406 205 A N -0.606 122.245 122.820 0.051 0.000 2.067 205 A HA -0.116 4.204 4.320 0.001 0.000 0.219 205 A C 2.536 180.042 177.584 -0.129 0.000 1.158 205 A CA 1.659 53.714 52.037 0.030 0.000 0.661 205 A CB -0.512 18.610 19.000 0.203 0.000 0.801 205 A HN 0.421 nan 8.150 nan 0.000 0.452 206 S N 0.097 115.656 115.700 -0.235 0.000 2.371 206 S HA -0.128 4.343 4.470 0.001 0.000 0.224 206 S C 1.799 176.320 174.600 -0.131 0.000 1.029 206 S CA 1.304 59.349 58.200 -0.259 0.000 0.978 206 S CB -0.453 62.487 63.200 -0.434 0.000 0.833 206 S HN 0.782 nan 8.310 nan 0.000 0.466 207 N N 1.246 119.872 118.700 -0.123 0.000 2.058 207 N HA -0.062 4.678 4.740 0.001 0.000 0.191 207 N C 1.667 177.132 175.510 -0.076 0.000 1.037 207 N CA 1.198 54.199 53.050 -0.082 0.000 0.848 207 N CB -0.338 38.105 38.487 -0.072 0.000 1.021 207 N HN 0.231 nan 8.380 nan 0.000 0.422 208 L N 0.195 121.365 121.223 -0.087 0.000 2.043 208 L HA -0.251 4.090 4.340 0.001 0.000 0.212 208 L C 2.462 179.245 176.870 -0.145 0.000 1.075 208 L CA 1.414 56.185 54.840 -0.116 0.000 0.752 208 L CB -0.620 41.354 42.059 -0.143 0.000 0.891 208 L HN 0.342 nan 8.230 nan 0.000 0.432 209 H N 0.049 118.966 119.070 -0.256 0.000 2.352 209 H HA -0.154 4.402 4.556 0.001 0.000 0.299 209 H C 2.172 177.388 175.328 -0.187 0.000 1.097 209 H CA 1.606 57.475 56.048 -0.297 0.000 1.311 209 H CB 0.283 29.839 29.762 -0.343 0.000 1.377 209 H HN 0.029 nan 8.280 nan 0.000 0.504 210 K N 0.684 121.046 120.400 -0.063 0.000 2.044 210 K HA -0.071 4.249 4.320 0.001 0.000 0.204 210 K C 2.177 178.709 176.600 -0.113 0.000 1.049 210 K CA 1.299 57.537 56.287 -0.082 0.000 0.945 210 K CB -0.314 32.179 32.500 -0.011 0.000 0.724 210 K HN 0.528 nan 8.250 nan 0.000 0.440 211 E N 0.984 121.126 120.200 -0.097 0.000 2.233 211 E HA -0.196 4.154 4.350 0.001 0.000 0.199 211 E C 1.568 178.104 176.600 -0.106 0.000 1.004 211 E CA 1.319 57.666 56.400 -0.089 0.000 0.819 211 E CB -0.004 29.649 29.700 -0.078 0.000 0.738 211 E HN 0.270 nan 8.360 nan 0.000 0.478 212 K N -0.822 119.487 120.400 -0.152 0.000 2.379 212 K HA 0.081 4.401 4.320 0.001 0.000 0.194 212 K C 0.865 177.368 176.600 -0.162 0.000 1.031 212 K CA 0.436 56.631 56.287 -0.154 0.000 1.037 212 K CB 0.697 33.087 32.500 -0.184 0.000 0.824 212 K HN 0.175 nan 8.250 nan 0.000 0.516 213 G N 2.587 111.272 108.800 -0.191 0.000 2.338 213 G HA2 -0.264 3.697 3.960 0.001 0.000 0.296 213 G HA3 -0.264 3.697 3.960 0.001 0.000 0.296 213 G C -0.086 174.690 174.900 -0.206 0.000 1.040 213 G CA 0.043 45.039 45.100 -0.173 0.000 1.004 213 G HN 0.131 nan 8.290 nan 0.000 0.509 214 L N -0.616 120.378 121.223 -0.382 0.000 2.453 214 L HA 0.501 4.842 4.340 0.001 0.000 0.261 214 L C 2.006 178.770 176.870 -0.177 0.000 1.179 214 L CA 0.154 54.820 54.840 -0.289 0.000 0.813 214 L CB 0.934 42.756 42.059 -0.395 0.000 1.110 214 L HN 0.371 nan 8.230 nan 0.000 0.466 215 T N -2.800 111.760 114.554 0.010 0.000 3.022 215 T HA 0.131 4.481 4.350 0.001 0.000 0.250 215 T C 0.893 175.663 174.700 0.117 0.000 1.060 215 T CA 0.110 62.244 62.100 0.056 0.000 1.013 215 T CB -0.035 68.850 68.868 0.027 0.000 0.982 215 T HN 0.636 nan 8.240 nan 0.000 0.508 216 G N 1.761 110.711 108.800 0.249 0.000 2.414 216 G HA2 0.340 4.300 3.960 0.001 0.000 0.236 216 G HA3 0.340 4.300 3.960 0.001 0.000 0.236 216 G C -0.384 174.684 174.900 0.281 0.000 1.293 216 G CA -0.543 44.718 45.100 0.268 0.000 0.869 216 G HN 0.347 nan 8.290 nan 0.000 0.556 217 K N -0.046 120.338 120.400 -0.027 0.000 2.355 217 K HA 0.425 4.745 4.320 0.001 0.000 0.270 217 K C 0.061 176.862 176.600 0.335 0.000 1.003 217 K CA 0.113 56.449 56.287 0.082 0.000 0.957 217 K CB 1.146 33.576 32.500 -0.117 0.000 0.939 217 K HN 0.443 nan 8.250 nan 0.000 0.482 218 I N 0.206 120.888 120.570 0.187 0.000 2.769 218 I HA 0.704 4.874 4.170 0.001 0.000 0.298 218 I C -0.894 175.013 176.117 -0.351 0.000 1.128 218 I CA -0.137 61.169 61.300 0.011 0.000 1.031 218 I CB 2.073 39.834 38.000 -0.398 0.000 1.235 218 I HN 0.632 nan 8.210 nan 0.000 0.423 219 G N 6.330 114.789 108.800 -0.568 0.000 2.616 219 G HA2 0.381 4.341 3.960 0.001 0.000 0.294 219 G HA3 0.381 4.341 3.960 0.001 0.000 0.294 219 G C -1.965 172.628 174.900 -0.512 0.000 1.489 219 G CA -0.650 43.900 45.100 -0.916 0.000 0.836 219 G HN 0.745 nan 8.290 nan 0.000 0.527 220 I N -0.124 120.146 120.570 -0.500 0.000 3.021 220 I HA 0.634 4.804 4.170 0.001 0.000 0.303 220 I C 0.073 176.046 176.117 -0.240 0.000 1.044 220 I CA -0.350 60.712 61.300 -0.396 0.000 1.266 220 I CB 1.643 39.209 38.000 -0.722 0.000 1.447 220 I HN 0.410 nan 8.210 nan 0.000 0.593 221 T N 6.151 120.617 114.554 -0.147 0.000 2.809 221 T HA 0.538 4.888 4.350 0.001 0.000 0.284 221 T C -0.688 173.955 174.700 -0.095 0.000 0.992 221 T CA -0.417 61.635 62.100 -0.080 0.000 0.957 221 T CB 0.871 69.697 68.868 -0.070 0.000 0.942 221 T HN 0.267 nan 8.240 nan 0.000 0.439 222 L N 4.130 125.313 121.223 -0.067 0.000 2.334 222 L HA 0.573 4.913 4.340 0.001 0.000 0.276 222 L C 0.585 177.420 176.870 -0.058 0.000 1.014 222 L CA -1.287 53.506 54.840 -0.079 0.000 0.815 222 L CB 1.108 43.131 42.059 -0.060 0.000 1.268 222 L HN 0.608 nan 8.230 nan 0.000 0.428 223 N N 3.984 122.633 118.700 -0.085 0.000 2.470 223 N HA 0.327 5.067 4.740 0.001 0.000 0.268 223 N C -1.031 174.420 175.510 -0.098 0.000 1.136 223 N CA -0.094 52.909 53.050 -0.079 0.000 0.961 223 N CB 1.326 39.776 38.487 -0.061 0.000 1.067 223 N HN 0.592 nan 8.380 nan 0.000 0.468 224 M N 0.878 120.465 119.600 -0.021 0.000 2.716 224 M HA 0.354 4.834 4.480 0.001 0.000 0.307 224 M C -0.279 176.068 176.300 0.078 0.000 1.223 224 M CA -0.750 54.566 55.300 0.026 0.000 0.871 224 M CB 2.460 35.124 32.600 0.108 0.000 1.739 224 M HN 0.658 nan 8.290 nan 0.000 0.475 225 E N 0.884 121.135 120.200 0.085 0.000 2.290 225 E HA 0.317 4.668 4.350 0.001 0.000 0.274 225 E C -1.534 175.183 176.600 0.195 0.000 0.889 225 E CA -0.741 55.733 56.400 0.123 0.000 0.760 225 E CB 1.943 31.610 29.700 -0.054 0.000 1.206 225 E HN 0.751 nan 8.360 nan 0.000 0.419 226 H N 2.983 122.198 119.070 0.241 0.000 2.732 226 H HA 0.304 4.860 4.556 0.001 0.000 0.351 226 H C -1.047 174.337 175.328 0.093 0.000 1.090 226 H CA -0.079 56.068 56.048 0.165 0.000 1.431 226 H CB 1.266 31.143 29.762 0.193 0.000 1.447 226 H HN 0.321 nan 8.280 nan 0.000 0.582 227 V N 6.177 125.697 119.914 -0.656 0.000 2.443 227 V HA 0.147 4.268 4.120 0.001 0.000 0.293 227 V C -0.338 175.501 176.094 -0.426 0.000 1.021 227 V CA -0.846 61.226 62.300 -0.380 0.000 0.848 227 V CB 1.694 33.399 31.823 -0.196 0.000 0.998 227 V HN 0.776 nan 8.190 nan 0.000 0.424 228 D N 3.096 123.371 120.400 -0.209 0.000 2.248 228 D HA 0.657 5.298 4.640 0.001 0.000 0.246 228 D C 0.071 176.328 176.300 -0.072 0.000 1.027 228 D CA -0.115 53.826 54.000 -0.098 0.000 0.853 228 D CB 2.609 43.403 40.800 -0.010 0.000 1.243 228 D HN 0.674 nan 8.370 nan 0.000 0.462 229 A N 1.045 123.834 122.820 -0.051 0.000 2.371 229 A HA 0.478 4.798 4.320 0.001 0.000 0.257 229 A C 1.117 178.684 177.584 -0.028 0.000 1.089 229 A CA 0.131 52.141 52.037 -0.044 0.000 0.794 229 A CB 0.799 19.777 19.000 -0.035 0.000 1.029 229 A HN 0.626 nan 8.150 nan 0.000 0.488 230 A N 1.715 124.517 122.820 -0.030 0.000 1.969 230 A HA 0.287 4.607 4.320 0.001 0.000 0.218 230 A C 1.371 178.951 177.584 -0.005 0.000 1.169 230 A CA 1.806 53.832 52.037 -0.018 0.000 0.635 230 A CB -0.527 18.459 19.000 -0.023 0.000 0.810 230 A HN 1.895 nan 8.150 nan 0.000 0.445 231 S N -1.988 113.708 115.700 -0.007 0.000 2.705 231 S HA 0.406 4.876 4.470 0.001 0.000 0.280 231 S C 0.314 174.913 174.600 -0.001 0.000 1.174 231 S CA 0.139 58.339 58.200 0.001 0.000 0.823 231 S CB 0.987 64.188 63.200 0.001 0.000 1.162 231 S HN 0.291 nan 8.310 nan 0.000 0.487 232 E N 0.584 120.786 120.200 0.003 0.000 2.511 232 E HA 0.014 4.364 4.350 0.001 0.000 0.196 232 E C 0.048 176.647 176.600 -0.002 0.000 1.066 232 E CA -0.008 56.393 56.400 0.002 0.000 0.871 232 E CB -0.265 29.439 29.700 0.007 0.000 0.863 232 E HN 0.550 nan 8.360 nan 0.000 0.520 233 R N 1.576 122.074 120.500 -0.003 0.000 2.570 233 R HA 0.064 4.405 4.340 0.001 0.000 0.277 233 R C -1.586 174.708 176.300 -0.010 0.000 1.039 233 R CA -1.038 55.059 56.100 -0.005 0.000 1.065 233 R CB 0.279 30.576 30.300 -0.004 0.000 0.964 233 R HN -0.005 nan 8.270 nan 0.000 0.428 234 P HA -0.235 nan 4.420 nan 0.000 0.216 234 P C 0.923 178.210 177.300 -0.022 0.000 1.153 234 P CA 1.153 64.245 63.100 -0.013 0.000 0.848 234 P CB 0.113 31.808 31.700 -0.007 0.000 0.787 235 E N 0.135 120.325 120.200 -0.017 0.000 2.153 235 E HA -0.228 4.123 4.350 0.001 0.000 0.194 235 E C 1.042 177.617 176.600 -0.041 0.000 0.988 235 E CA 1.522 57.908 56.400 -0.023 0.000 0.811 235 E CB -1.171 28.526 29.700 -0.007 0.000 0.746 235 E HN 0.205 nan 8.360 nan 0.000 0.466 236 D N 1.017 121.396 120.400 -0.035 0.000 2.144 236 D HA -0.071 4.569 4.640 0.001 0.000 0.200 236 D C 2.202 178.468 176.300 -0.057 0.000 0.978 236 D CA 1.009 54.982 54.000 -0.045 0.000 0.833 236 D CB -0.113 40.669 40.800 -0.031 0.000 0.961 236 D HN 0.091 nan 8.370 nan 0.000 0.470 237 V N 1.324 121.209 119.914 -0.048 0.000 2.295 237 V HA -0.241 3.879 4.120 0.001 0.000 0.246 237 V C 2.513 178.563 176.094 -0.075 0.000 1.049 237 V CA 1.772 64.042 62.300 -0.051 0.000 1.024 237 V CB -0.835 30.967 31.823 -0.035 0.000 0.648 237 V HN 0.184 nan 8.190 nan 0.000 0.447 238 A N 0.201 122.973 122.820 -0.081 0.000 1.884 238 A HA -0.277 4.044 4.320 0.001 0.000 0.219 238 A C 2.460 179.936 177.584 -0.181 0.000 1.197 238 A CA 2.724 54.688 52.037 -0.122 0.000 0.637 238 A CB -1.080 17.856 19.000 -0.107 0.000 0.827 238 A HN 0.632 nan 8.150 nan 0.000 0.450 239 A N -0.410 122.314 122.820 -0.160 0.000 1.892 239 A HA 0.058 4.378 4.320 0.001 0.000 0.218 239 A C 2.518 179.998 177.584 -0.172 0.000 1.188 239 A CA 2.589 54.516 52.037 -0.184 0.000 0.631 239 A CB -1.086 17.838 19.000 -0.127 0.000 0.822 239 A HN 1.252 nan 8.150 nan 0.000 0.447 240 A N -0.419 122.325 122.820 -0.128 0.000 1.969 240 A HA 0.022 4.342 4.320 0.001 0.000 0.218 240 A C 1.958 179.476 177.584 -0.111 0.000 1.169 240 A CA 1.343 53.312 52.037 -0.112 0.000 0.635 240 A CB -0.430 18.512 19.000 -0.097 0.000 0.810 240 A HN 0.441 nan 8.150 nan 0.000 0.445 241 I N -0.439 120.059 120.570 -0.121 0.000 2.361 241 I HA -0.193 3.978 4.170 0.001 0.000 0.251 241 I C 2.545 178.587 176.117 -0.126 0.000 1.133 241 I CA 1.318 62.555 61.300 -0.105 0.000 1.413 241 I CB -1.042 36.895 38.000 -0.105 0.000 1.073 241 I HN 0.383 nan 8.210 nan 0.000 0.424 242 R N 0.167 120.538 120.500 -0.215 0.000 2.052 242 R HA -0.111 4.229 4.340 0.001 0.000 0.226 242 R C 2.401 178.630 176.300 -0.119 0.000 1.145 242 R CA 0.720 56.647 56.100 -0.289 0.000 0.952 242 R CB -0.327 29.630 30.300 -0.573 0.000 0.847 242 R HN 0.047 nan 8.270 nan 0.000 0.431 243 R N 1.700 122.133 120.500 -0.113 0.000 2.159 243 R HA -0.237 4.103 4.340 0.001 0.000 0.249 243 R C 1.580 177.950 176.300 0.118 0.000 1.136 243 R CA 2.378 58.488 56.100 0.017 0.000 0.951 243 R CB -1.096 29.182 30.300 -0.038 0.000 0.876 243 R HN 0.282 nan 8.270 nan 0.000 0.440 244 D N -1.845 118.581 120.400 0.043 0.000 2.104 244 D HA -0.095 4.545 4.640 0.001 0.000 0.194 244 D C 1.761 178.149 176.300 0.147 0.000 0.994 244 D CA 1.875 55.917 54.000 0.070 0.000 0.830 244 D CB -0.630 40.184 40.800 0.024 0.000 0.959 244 D HN 0.428 nan 8.370 nan 0.000 0.452 245 G N -0.942 107.940 108.800 0.138 0.000 2.432 245 G HA2 -0.260 3.700 3.960 0.001 0.000 0.219 245 G HA3 -0.260 3.700 3.960 0.001 0.000 0.219 245 G C 1.408 176.522 174.900 0.355 0.000 1.135 245 G CA 0.610 45.836 45.100 0.210 0.000 0.767 245 G HN 0.368 nan 8.290 nan 0.000 0.550 246 F N 1.253 121.313 119.950 0.183 0.000 2.149 246 F HA 0.136 4.664 4.527 0.001 0.000 0.294 246 F C 2.379 178.450 175.800 0.451 0.000 1.095 246 F CA 0.963 59.135 58.000 0.287 0.000 1.276 246 F CB 0.061 39.174 39.000 0.189 0.000 1.023 246 F HN 0.048 nan 8.300 nan 0.000 0.480 247 I N -0.097 120.644 120.570 0.284 0.000 2.385 247 I HA -0.127 4.043 4.170 0.001 0.000 0.244 247 I C 1.395 177.639 176.117 0.211 0.000 1.089 247 I CA 1.271 62.556 61.300 -0.025 0.000 1.410 247 I CB -1.139 36.669 38.000 -0.321 0.000 1.117 247 I HN 0.194 nan 8.210 nan 0.000 0.429 248 N N 0.861 119.686 118.700 0.208 0.000 2.413 248 N HA 0.044 4.785 4.740 0.001 0.000 0.193 248 N C 1.970 177.604 175.510 0.207 0.000 1.043 248 N CA 0.278 53.436 53.050 0.179 0.000 0.910 248 N CB 0.007 38.579 38.487 0.142 0.000 1.111 248 N HN 0.089 nan 8.380 nan 0.000 0.452 249 R N 0.231 120.875 120.500 0.240 0.000 2.115 249 R HA -0.019 4.321 4.340 0.001 0.000 0.226 249 R C 1.803 178.220 176.300 0.196 0.000 1.100 249 R CA 0.718 56.949 56.100 0.218 0.000 0.980 249 R CB -0.174 30.280 30.300 0.257 0.000 0.875 249 R HN 0.441 nan 8.270 nan 0.000 0.445 250 W N 0.383 121.715 121.300 0.054 0.000 2.364 250 W HA -0.190 4.471 4.660 0.001 0.000 0.281 250 W C 0.444 176.765 176.519 -0.330 0.000 1.219 250 W CA 1.364 58.647 57.345 -0.102 0.000 1.220 250 W CB 0.074 29.369 29.460 -0.276 0.000 1.127 250 W HN 0.107 nan 8.180 nan 0.000 0.556 251 F N -0.815 119.246 119.950 0.185 0.000 2.602 251 F HA 0.212 4.739 4.527 0.001 0.000 0.284 251 F C 2.395 178.123 175.800 -0.120 0.000 1.111 251 F CA 1.001 59.022 58.000 0.035 0.000 1.405 251 F CB -1.199 37.852 39.000 0.085 0.000 1.121 251 F HN -0.218 nan 8.300 nan 0.000 0.603 252 A N -0.063 122.734 122.820 -0.038 0.000 1.930 252 A HA -0.115 4.206 4.320 0.001 0.000 0.215 252 A C 1.979 179.450 177.584 -0.188 0.000 1.176 252 A CA 1.623 53.464 52.037 -0.325 0.000 0.632 252 A CB -0.599 17.761 19.000 -1.066 0.000 0.819 252 A HN 0.286 nan 8.150 nan 0.000 0.445 253 E N 0.092 120.235 120.200 -0.095 0.000 2.038 253 E HA -0.125 4.225 4.350 0.001 0.000 0.195 253 E C -0.721 175.829 176.600 -0.082 0.000 1.000 253 E CA 2.070 58.489 56.400 0.032 0.000 0.803 253 E CB -0.751 28.946 29.700 -0.005 0.000 0.750 253 E HN 0.429 nan 8.360 nan 0.000 0.448 254 P HA -0.132 nan 4.420 nan 0.000 0.217 254 P C 1.417 178.582 177.300 -0.225 0.000 1.150 254 P CA 0.868 63.740 63.100 -0.380 0.000 0.832 254 P CB -0.024 31.293 31.700 -0.639 0.000 0.787 255 L N -1.937 119.162 121.223 -0.207 0.000 2.046 255 L HA -0.108 4.233 4.340 0.001 0.000 0.208 255 L C 2.022 178.678 176.870 -0.358 0.000 1.077 255 L CA 2.040 56.698 54.840 -0.303 0.000 0.747 255 L CB -0.969 40.827 42.059 -0.438 0.000 0.896 255 L HN -0.151 nan 8.230 nan 0.000 0.432 256 F N -0.851 119.077 119.950 -0.037 0.000 2.374 256 F HA 0.097 4.625 4.527 0.001 0.000 0.291 256 F C 1.764 177.580 175.800 0.027 0.000 1.084 256 F CA 1.059 59.081 58.000 0.036 0.000 1.413 256 F CB -0.164 38.925 39.000 0.148 0.000 1.099 256 F HN 0.135 nan 8.300 nan 0.000 0.534 257 N N -1.085 117.725 118.700 0.183 0.000 2.187 257 N HA 0.214 4.954 4.740 0.001 0.000 0.212 257 N C 1.042 176.549 175.510 -0.005 0.000 1.152 257 N CA 0.405 53.509 53.050 0.090 0.000 0.872 257 N CB 0.926 39.472 38.487 0.098 0.000 1.025 257 N HN 0.190 nan 8.380 nan 0.000 0.514 258 G N 2.150 110.913 108.800 -0.061 0.000 2.258 258 G HA2 -0.347 3.614 3.960 0.001 0.000 0.274 258 G HA3 -0.347 3.614 3.960 0.001 0.000 0.274 258 G C -0.121 174.677 174.900 -0.169 0.000 1.021 258 G CA 1.045 46.074 45.100 -0.119 0.000 0.798 258 G HN 0.529 nan 8.290 nan 0.000 0.507 259 K N -1.554 118.716 120.400 -0.216 0.000 2.509 259 K HA 0.674 4.994 4.320 0.001 0.000 0.266 259 K C -0.972 175.386 176.600 -0.405 0.000 0.987 259 K CA -1.384 54.757 56.287 -0.243 0.000 0.868 259 K CB 1.496 33.936 32.500 -0.099 0.000 1.421 259 K HN -0.029 nan 8.250 nan 0.000 0.444 260 Y N 0.682 120.813 120.300 -0.281 0.000 2.307 260 Y HA 0.261 4.811 4.550 0.001 0.000 0.324 260 Y C -2.056 173.706 175.900 -0.229 0.000 1.238 260 Y CA -2.153 55.651 58.100 -0.494 0.000 1.280 260 Y CB 0.591 38.565 38.460 -0.810 0.000 1.248 260 Y HN 0.451 nan 8.280 nan 0.000 0.508 261 P HA 0.016 nan 4.420 nan 0.000 0.262 261 P C -0.147 177.224 177.300 0.118 0.000 1.199 261 P CA 0.375 63.544 63.100 0.114 0.000 0.763 261 P CB 0.710 32.532 31.700 0.203 0.000 0.790 262 E N 2.422 122.663 120.200 0.067 0.000 2.077 262 E HA -0.215 4.135 4.350 0.001 0.000 0.193 262 E C 1.572 178.198 176.600 0.043 0.000 0.989 262 E CA 1.669 58.100 56.400 0.052 0.000 0.800 262 E CB -0.299 29.419 29.700 0.030 0.000 0.746 262 E HN 0.592 nan 8.360 nan 0.000 0.452 263 D N 0.212 120.631 120.400 0.031 0.000 2.117 263 D HA -0.201 4.439 4.640 0.001 0.000 0.197 263 D C 1.656 177.942 176.300 -0.023 0.000 0.987 263 D CA 1.075 55.082 54.000 0.012 0.000 0.829 263 D CB -0.227 40.568 40.800 -0.009 0.000 0.961 263 D HN 0.118 nan 8.370 nan 0.000 0.460 264 M N 0.831 120.395 119.600 -0.061 0.000 2.067 264 M HA -0.069 4.412 4.480 0.001 0.000 0.260 264 M C 2.687 178.751 176.300 -0.394 0.000 1.069 264 M CA 0.538 55.646 55.300 -0.319 0.000 1.117 264 M CB -1.239 31.288 32.600 -0.122 0.000 1.334 264 M HN -0.034 nan 8.290 nan 0.000 0.407 265 V N 0.455 120.392 119.914 0.037 0.000 2.324 265 V HA -0.266 3.854 4.120 0.001 0.000 0.250 265 V C 2.570 178.667 176.094 0.004 0.000 1.060 265 V CA 2.136 64.485 62.300 0.083 0.000 1.042 265 V CB -0.762 31.140 31.823 0.131 0.000 0.650 265 V HN 0.370 nan 8.190 nan 0.000 0.450 266 E N -0.640 119.563 120.200 0.006 0.000 2.051 266 E HA -0.230 4.120 4.350 0.001 0.000 0.192 266 E C 1.956 178.565 176.600 0.015 0.000 0.991 266 E CA 1.600 58.008 56.400 0.012 0.000 0.799 266 E CB -0.434 29.286 29.700 0.033 0.000 0.748 266 E HN 0.694 nan 8.360 nan 0.000 0.449 267 W N -0.139 121.041 121.300 -0.200 0.000 2.363 267 W HA -0.244 4.417 4.660 0.000 0.000 0.296 267 W C 1.180 177.647 176.519 -0.086 0.000 1.212 267 W CA 1.306 58.536 57.345 -0.192 0.000 1.260 267 W CB -0.209 29.078 29.460 -0.289 0.000 1.131 267 W HN 0.167 nan 8.180 nan 0.000 0.530 268 Y N 0.192 120.497 120.300 0.009 0.000 2.337 268 Y HA 0.059 4.610 4.550 0.001 0.000 0.293 268 Y C 2.546 178.399 175.900 -0.078 0.000 1.123 268 Y CA 0.912 58.975 58.100 -0.061 0.000 1.201 268 Y CB -1.352 36.918 38.460 -0.316 0.000 1.011 268 Y HN 0.127 nan 8.280 nan 0.000 0.545 269 G N 0.313 109.138 108.800 0.042 0.000 2.752 269 G HA2 -0.516 3.444 3.960 0.001 0.000 0.349 269 G HA3 -0.516 3.444 3.960 0.001 0.000 0.349 269 G C 1.601 176.483 174.900 -0.031 0.000 1.181 269 G CA 1.916 46.991 45.100 -0.042 0.000 0.949 269 G HN 0.332 nan 8.290 nan 0.000 0.562 270 T N -0.225 114.250 114.554 -0.132 0.000 2.833 270 T HA -0.031 4.320 4.350 0.001 0.000 0.269 270 T C 2.094 176.787 174.700 -0.011 0.000 1.054 270 T CA 2.109 64.129 62.100 -0.134 0.000 1.135 270 T CB -0.272 68.443 68.868 -0.255 0.000 0.869 270 T HN 0.478 nan 8.240 nan 0.000 0.466 271 Y N -0.107 120.251 120.300 0.096 0.000 2.497 271 Y HA 0.038 4.589 4.550 0.001 0.000 0.292 271 Y C 1.624 177.668 175.900 0.240 0.000 1.137 271 Y CA -0.273 57.938 58.100 0.185 0.000 1.285 271 Y CB 0.201 38.816 38.460 0.260 0.000 0.991 271 Y HN 0.199 nan 8.280 nan 0.000 0.556 272 L N -0.126 121.282 121.223 0.308 0.000 2.607 272 L HA 0.014 4.354 4.340 0.001 0.000 0.228 272 L C 0.942 177.889 176.870 0.128 0.000 1.123 272 L CA 0.363 55.359 54.840 0.261 0.000 0.890 272 L CB -1.058 41.074 42.059 0.121 0.000 1.103 272 L HN 0.265 nan 8.230 nan 0.000 0.468 273 N N 1.312 120.083 118.700 0.119 0.000 2.693 273 N HA -0.264 4.477 4.740 0.001 0.000 0.250 273 N C 1.010 176.501 175.510 -0.031 0.000 1.033 273 N CA 0.855 53.936 53.050 0.053 0.000 0.747 273 N CB -0.523 38.023 38.487 0.099 0.000 0.964 273 N HN 0.607 nan 8.380 nan 0.000 0.540 274 G N -0.118 108.648 108.800 -0.057 0.000 2.198 274 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 274 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 274 G C 0.542 175.327 174.900 -0.190 0.000 1.042 274 G CA 0.172 45.215 45.100 -0.095 0.000 0.791 274 G HN 0.688 nan 8.290 nan 0.000 0.502 275 L N -0.759 120.261 121.223 -0.337 0.000 3.839 275 L HA -0.227 4.113 4.340 0.001 0.000 0.416 275 L C 2.079 178.550 176.870 -0.666 0.000 1.195 275 L CA 2.007 56.441 54.840 -0.676 0.000 0.946 275 L CB -1.373 40.440 42.059 -0.411 0.000 1.891 275 L HN 0.781 nan 8.230 nan 0.000 0.963 276 D N -0.739 119.391 120.400 -0.450 0.000 2.219 276 D HA -0.240 4.401 4.640 0.001 0.000 0.205 276 D C 1.870 178.097 176.300 -0.121 0.000 0.970 276 D CA 1.727 55.606 54.000 -0.201 0.000 0.851 276 D CB -0.583 40.181 40.800 -0.059 0.000 0.943 276 D HN 0.587 nan 8.370 nan 0.000 0.488 277 F N 0.893 120.841 119.950 -0.004 0.000 2.546 277 F HA 0.126 4.653 4.527 0.001 0.000 0.298 277 F C 0.756 176.532 175.800 -0.039 0.000 1.120 277 F CA -0.444 57.570 58.000 0.024 0.000 1.456 277 F CB -1.029 37.988 39.000 0.027 0.000 1.088 277 F HN -0.270 nan 8.300 nan 0.000 0.572 278 V N 4.209 123.958 119.914 -0.276 0.000 2.372 278 V HA 0.118 4.238 4.120 0.001 0.000 0.261 278 V C 0.046 176.154 176.094 0.023 0.000 1.055 278 V CA -0.686 61.520 62.300 -0.157 0.000 0.930 278 V CB 0.049 31.727 31.823 -0.241 0.000 1.031 278 V HN 0.192 nan 8.190 nan 0.000 0.479 279 Q N 5.502 125.392 119.800 0.151 0.000 2.306 279 Q HA 0.343 4.683 4.340 0.001 0.000 0.241 279 Q C -2.328 173.721 176.000 0.081 0.000 0.948 279 Q CA -2.434 53.431 55.803 0.103 0.000 0.886 279 Q CB 0.338 29.146 28.738 0.118 0.000 1.227 279 Q HN 0.390 nan 8.270 nan 0.000 0.457 280 P HA -0.038 nan 4.420 nan 0.000 0.256 280 P C 0.537 177.860 177.300 0.039 0.000 1.173 280 P CA 1.471 64.591 63.100 0.033 0.000 0.768 280 P CB 0.009 31.722 31.700 0.021 0.000 0.758 281 G N 3.182 112.002 108.800 0.034 0.000 2.195 281 G HA2 -0.224 3.736 3.960 0.001 0.000 0.224 281 G HA3 -0.224 3.736 3.960 0.001 0.000 0.224 281 G C 0.953 175.872 174.900 0.032 0.000 0.990 281 G CA 0.192 45.307 45.100 0.024 0.000 0.639 281 G HN 0.404 nan 8.290 nan 0.000 0.514 282 D N 0.765 121.211 120.400 0.075 0.000 2.075 282 D HA -0.030 4.610 4.640 0.001 0.000 0.196 282 D C 2.808 179.142 176.300 0.056 0.000 0.985 282 D CA 1.476 55.538 54.000 0.103 0.000 0.834 282 D CB -0.261 40.714 40.800 0.291 0.000 0.987 282 D HN 0.321 nan 8.370 nan 0.000 0.452 283 M N 0.852 120.494 119.600 0.070 0.000 2.260 283 M HA -0.143 4.337 4.480 0.001 0.000 0.261 283 M C 1.780 178.049 176.300 -0.051 0.000 1.066 283 M CA 1.303 56.590 55.300 -0.021 0.000 1.082 283 M CB -1.049 31.516 32.600 -0.058 0.000 1.388 283 M HN 0.184 nan 8.290 nan 0.000 0.419 284 E N 0.230 120.412 120.200 -0.030 0.000 2.076 284 E HA -0.122 4.229 4.350 0.001 0.000 0.190 284 E C 2.085 178.653 176.600 -0.053 0.000 0.979 284 E CA 0.561 56.937 56.400 -0.040 0.000 0.807 284 E CB -0.291 29.393 29.700 -0.026 0.000 0.761 284 E HN 0.286 nan 8.360 nan 0.000 0.454 285 L N 1.691 122.885 121.223 -0.047 0.000 1.997 285 L HA -0.236 4.104 4.340 0.001 0.000 0.216 285 L C 2.145 178.957 176.870 -0.098 0.000 1.074 285 L CA 1.710 56.508 54.840 -0.069 0.000 0.763 285 L CB -0.318 41.709 42.059 -0.054 0.000 0.890 285 L HN 0.110 nan 8.230 nan 0.000 0.434 286 I N -0.805 119.713 120.570 -0.088 0.000 2.163 286 I HA -0.293 3.877 4.170 0.001 0.000 0.243 286 I C 1.615 177.689 176.117 -0.072 0.000 1.085 286 I CA 1.113 62.364 61.300 -0.082 0.000 1.347 286 I CB -0.335 37.594 38.000 -0.118 0.000 1.044 286 I HN 0.397 nan 8.210 nan 0.000 0.408 287 Q N 2.956 122.698 119.800 -0.097 0.000 2.780 287 Q HA 0.017 4.358 4.340 0.001 0.000 0.234 287 Q C -0.762 175.179 176.000 -0.098 0.000 1.355 287 Q CA 0.270 56.009 55.803 -0.107 0.000 0.919 287 Q CB -0.081 28.606 28.738 -0.086 0.000 1.645 287 Q HN 0.445 nan 8.270 nan 0.000 0.568 288 Q N 3.191 122.937 119.800 -0.091 0.000 3.147 288 Q HA 0.187 4.527 4.340 0.001 0.000 0.224 288 Q C -2.219 173.746 176.000 -0.058 0.000 0.901 288 Q CA -1.628 54.128 55.803 -0.078 0.000 0.729 288 Q CB 1.734 30.398 28.738 -0.123 0.000 1.363 288 Q HN 0.457 nan 8.270 nan 0.000 0.467 289 P HA -0.143 nan 4.420 nan 0.000 0.228 289 P C 0.881 178.082 177.300 -0.166 0.000 1.151 289 P CA 1.483 64.377 63.100 -0.344 0.000 0.770 289 P CB 0.285 31.766 31.700 -0.365 0.000 0.786 290 G N 0.626 109.376 108.800 -0.084 0.000 2.582 290 G HA2 -0.320 3.641 3.960 0.001 0.000 0.288 290 G HA3 -0.320 3.641 3.960 0.001 0.000 0.288 290 G C 0.626 175.513 174.900 -0.021 0.000 1.247 290 G CA 0.605 45.661 45.100 -0.073 0.000 0.972 290 G HN 0.210 nan 8.290 nan 0.000 0.557 291 D N 0.145 120.542 120.400 -0.007 0.000 2.346 291 D HA 0.307 4.948 4.640 0.001 0.000 0.206 291 D C 0.794 177.289 176.300 0.324 0.000 1.001 291 D CA 1.643 55.736 54.000 0.154 0.000 0.871 291 D CB 0.345 41.272 40.800 0.211 0.000 0.943 291 D HN 0.472 nan 8.370 nan 0.000 0.518 292 F N -0.864 119.173 119.950 0.146 0.000 2.744 292 F HA 0.428 4.956 4.527 0.001 0.000 0.311 292 F C -2.198 173.676 175.800 0.123 0.000 1.144 292 F CA -1.563 56.536 58.000 0.165 0.000 0.938 292 F CB 0.973 40.103 39.000 0.217 0.000 1.292 292 F HN -0.338 nan 8.300 nan 0.000 0.444 293 L N 2.851 124.279 121.223 0.341 0.000 2.280 293 L HA 0.858 5.199 4.340 0.001 0.000 0.287 293 L C -0.082 176.988 176.870 0.332 0.000 1.023 293 L CA -0.306 54.663 54.840 0.216 0.000 0.819 293 L CB 1.144 43.388 42.059 0.308 0.000 1.212 293 L HN 0.963 nan 8.230 nan 0.000 0.420 294 G N 5.995 114.935 108.800 0.233 0.000 2.353 294 G HA2 0.566 4.527 3.960 0.001 0.000 0.284 294 G HA3 0.566 4.527 3.960 0.001 0.000 0.284 294 G C -0.750 174.212 174.900 0.104 0.000 1.172 294 G CA -0.314 44.922 45.100 0.226 0.000 0.854 294 G HN 0.619 nan 8.290 nan 0.000 0.485 295 I N 1.999 122.632 120.570 0.106 0.000 2.545 295 I HA 0.285 4.455 4.170 0.001 0.000 0.292 295 I C -0.973 175.169 176.117 0.042 0.000 1.040 295 I CA -1.033 60.322 61.300 0.091 0.000 1.068 295 I CB 2.444 40.538 38.000 0.157 0.000 1.251 295 I HN 0.277 nan 8.210 nan 0.000 0.424 296 N N 5.352 124.034 118.700 -0.030 0.000 2.372 296 N HA 0.397 5.137 4.740 0.001 0.000 0.285 296 N C -1.583 173.774 175.510 -0.255 0.000 1.008 296 N CA -0.449 52.490 53.050 -0.184 0.000 0.880 296 N CB 1.796 40.178 38.487 -0.176 0.000 1.239 296 N HN 0.436 nan 8.380 nan 0.000 0.484 297 Y N 1.814 121.722 120.300 -0.652 0.000 2.492 297 Y HA 0.419 4.970 4.550 0.001 0.000 0.346 297 Y C -0.793 174.602 175.900 -0.841 0.000 0.997 297 Y CA -0.514 57.212 58.100 -0.623 0.000 1.025 297 Y CB 1.050 39.058 38.460 -0.753 0.000 1.263 297 Y HN 0.543 nan 8.280 nan 0.000 0.454 298 Y N 1.448 121.140 120.300 -1.014 0.000 2.731 298 Y HA 0.362 4.912 4.550 0.001 0.000 0.269 298 Y C 0.766 176.295 175.900 -0.619 0.000 1.156 298 Y CA 0.476 58.245 58.100 -0.551 0.000 1.191 298 Y CB 1.059 39.390 38.460 -0.214 0.000 1.382 298 Y HN 0.618 nan 8.280 nan 0.000 0.477 299 T N -0.071 114.021 114.554 -0.770 0.000 2.711 299 T HA 0.551 4.901 4.350 0.001 0.000 0.302 299 T C -1.771 172.802 174.700 -0.212 0.000 1.373 299 T CA -0.935 61.008 62.100 -0.262 0.000 1.000 299 T CB 1.333 70.165 68.868 -0.060 0.000 1.483 299 T HN 0.222 nan 8.240 nan 0.000 0.499 300 R N 0.322 120.866 120.500 0.073 0.000 2.828 300 R HA 0.869 5.210 4.340 0.001 0.000 0.264 300 R C -0.723 175.586 176.300 0.016 0.000 1.022 300 R CA -0.784 55.386 56.100 0.116 0.000 1.021 300 R CB 1.279 31.713 30.300 0.222 0.000 1.163 300 R HN 0.586 nan 8.270 nan 0.000 0.494 301 S N 0.940 116.633 115.700 -0.011 0.000 2.509 301 S HA 0.556 5.026 4.470 0.001 0.000 0.297 301 S C -0.290 174.281 174.600 -0.050 0.000 1.118 301 S CA -0.922 57.255 58.200 -0.039 0.000 1.074 301 S CB 1.031 64.200 63.200 -0.052 0.000 1.038 301 S HN 0.449 nan 8.310 nan 0.000 0.498 302 I N 3.115 123.653 120.570 -0.053 0.000 2.328 302 I HA 0.374 4.544 4.170 0.001 0.000 0.287 302 I C -0.592 175.482 176.117 -0.072 0.000 1.012 302 I CA -0.396 60.870 61.300 -0.056 0.000 1.195 302 I CB 0.908 38.885 38.000 -0.038 0.000 1.350 302 I HN 0.571 nan 8.210 nan 0.000 0.464 303 I N 6.596 127.122 120.570 -0.073 0.000 2.525 303 I HA 0.557 4.728 4.170 0.001 0.000 0.301 303 I C 0.144 176.220 176.117 -0.069 0.000 0.992 303 I CA -0.694 60.558 61.300 -0.080 0.000 1.162 303 I CB 1.797 39.743 38.000 -0.090 0.000 1.332 303 I HN 0.640 nan 8.210 nan 0.000 0.458 304 R N 2.253 122.713 120.500 -0.067 0.000 2.771 304 R HA 0.655 4.995 4.340 0.001 0.000 0.274 304 R C -0.718 175.549 176.300 -0.054 0.000 0.987 304 R CA -0.701 55.368 56.100 -0.052 0.000 0.908 304 R CB 1.633 31.911 30.300 -0.037 0.000 1.213 304 R HN 0.593 nan 8.270 nan 0.000 0.468 305 S N 0.905 116.578 115.700 -0.045 0.000 2.592 305 S HA 0.454 4.925 4.470 0.001 0.000 0.271 305 S C -0.083 174.509 174.600 -0.012 0.000 1.326 305 S CA 0.044 58.222 58.200 -0.036 0.000 1.024 305 S CB 1.042 64.223 63.200 -0.032 0.000 0.921 305 S HN 0.731 nan 8.310 nan 0.000 0.527 306 T N 0.701 115.256 114.554 0.002 0.000 2.858 306 T HA 0.471 4.821 4.350 0.001 0.000 0.285 306 T C -0.112 174.611 174.700 0.038 0.000 1.052 306 T CA -1.022 61.089 62.100 0.018 0.000 1.009 306 T CB 1.014 69.893 68.868 0.018 0.000 1.241 306 T HN 0.727 nan 8.240 nan 0.000 0.542 307 N N 1.061 119.783 118.700 0.037 0.000 2.480 307 N HA 0.102 4.842 4.740 0.001 0.000 0.281 307 N C -0.730 174.805 175.510 0.042 0.000 1.381 307 N CA -0.251 52.826 53.050 0.045 0.000 0.903 307 N CB 0.286 38.794 38.487 0.036 0.000 1.274 307 N HN 0.681 nan 8.380 nan 0.000 0.505 308 D N -0.325 120.103 120.400 0.047 0.000 2.469 308 D HA 0.095 4.735 4.640 0.001 0.000 0.278 308 D C 0.785 177.116 176.300 0.051 0.000 1.231 308 D CA -0.433 53.593 54.000 0.044 0.000 1.075 308 D CB 0.526 41.352 40.800 0.043 0.000 1.121 308 D HN -0.034 nan 8.370 nan 0.000 0.571 309 A N -0.761 122.092 122.820 0.055 0.000 2.337 309 A HA 0.272 4.593 4.320 0.001 0.000 0.227 309 A C 0.860 178.501 177.584 0.096 0.000 1.259 309 A CA 0.091 52.167 52.037 0.066 0.000 0.870 309 A CB -0.914 18.122 19.000 0.060 0.000 0.927 309 A HN 0.553 nan 8.150 nan 0.000 0.497 310 S N -0.944 114.811 115.700 0.092 0.000 2.693 310 S HA 0.464 4.934 4.470 0.001 0.000 0.276 310 S C 1.133 175.787 174.600 0.090 0.000 1.192 310 S CA -0.495 57.770 58.200 0.109 0.000 0.994 310 S CB 0.747 63.991 63.200 0.074 0.000 1.012 310 S HN 0.220 nan 8.310 nan 0.000 0.550 311 L N 0.141 121.375 121.223 0.019 0.000 1.994 311 L HA 0.038 4.378 4.340 0.001 0.000 0.208 311 L C 1.755 178.697 176.870 0.120 0.000 1.071 311 L CA 1.920 56.684 54.840 -0.126 0.000 0.745 311 L CB -1.050 40.488 42.059 -0.868 0.000 0.892 311 L HN 0.812 nan 8.230 nan 0.000 0.431 312 L N -0.707 120.503 121.223 -0.022 0.000 2.529 312 L HA 0.038 4.378 4.340 0.001 0.000 0.223 312 L C 0.566 177.478 176.870 0.071 0.000 1.113 312 L CA 0.088 54.929 54.840 0.003 0.000 0.861 312 L CB -0.033 41.788 42.059 -0.398 0.000 1.012 312 L HN 0.433 nan 8.230 nan 0.000 0.461 313 Q N 0.280 120.135 119.800 0.092 0.000 2.443 313 Q HA -0.188 4.152 4.340 0.001 0.000 0.337 313 Q C -0.787 175.214 176.000 0.002 0.000 1.401 313 Q CA 0.076 55.929 55.803 0.083 0.000 0.943 313 Q CB -1.355 27.495 28.738 0.186 0.000 1.177 313 Q HN 0.206 nan 8.270 nan 0.000 0.394 314 V N 0.131 120.016 119.914 -0.047 0.000 3.078 314 V HA 0.532 4.652 4.120 0.001 0.000 0.311 314 V C -0.445 175.616 176.094 -0.055 0.000 1.138 314 V CA -0.670 61.583 62.300 -0.079 0.000 1.007 314 V CB 2.368 34.105 31.823 -0.143 0.000 1.045 314 V HN 0.335 nan 8.190 nan 0.000 0.432 315 E N 1.779 121.944 120.200 -0.058 0.000 2.256 315 E HA 0.391 4.742 4.350 0.001 0.000 0.268 315 E C -1.289 175.253 176.600 -0.096 0.000 0.877 315 E CA -0.575 55.793 56.400 -0.053 0.000 0.757 315 E CB 2.171 31.852 29.700 -0.032 0.000 1.183 315 E HN 0.694 nan 8.360 nan 0.000 0.418 316 Q N 2.997 122.708 119.800 -0.147 0.000 2.279 316 Q HA 0.280 4.621 4.340 0.001 0.000 0.256 316 Q C -1.021 174.747 176.000 -0.387 0.000 0.937 316 Q CA -0.565 55.090 55.803 -0.246 0.000 0.933 316 Q CB 1.245 29.820 28.738 -0.271 0.000 1.189 316 Q HN 0.298 nan 8.270 nan 0.000 0.417 317 V N 5.235 125.004 119.914 -0.240 0.000 2.508 317 V HA 0.039 4.159 4.120 0.001 0.000 0.281 317 V C -0.003 175.974 176.094 -0.196 0.000 1.041 317 V CA -0.285 61.915 62.300 -0.166 0.000 1.016 317 V CB 0.707 32.495 31.823 -0.059 0.000 0.984 317 V HN 0.761 nan 8.190 nan 0.000 0.478 318 H N 5.675 124.783 119.070 0.063 0.000 2.908 318 H HA 0.264 4.821 4.556 0.001 0.000 0.269 318 H C 0.186 175.565 175.328 0.085 0.000 1.303 318 H CA -0.649 55.449 56.048 0.084 0.000 1.341 318 H CB 0.546 30.365 29.762 0.094 0.000 1.519 318 H HN 0.438 nan 8.280 nan 0.000 0.505 319 M N 2.378 122.082 119.600 0.173 0.000 2.260 319 M HA -0.051 4.429 4.480 0.001 0.000 0.348 319 M C 1.198 177.598 176.300 0.167 0.000 1.342 319 M CA 0.650 56.039 55.300 0.149 0.000 1.040 319 M CB 0.066 32.745 32.600 0.133 0.000 1.810 319 M HN 0.541 nan 8.290 nan 0.000 0.453 320 E N 0.992 121.275 120.200 0.137 0.000 2.460 320 E HA 0.062 4.413 4.350 0.001 0.000 0.200 320 E C 0.333 177.001 176.600 0.114 0.000 1.011 320 E CA -0.165 56.308 56.400 0.121 0.000 0.912 320 E CB 0.617 30.375 29.700 0.098 0.000 0.953 320 E HN 0.618 nan 8.360 nan 0.000 0.494 321 E N 1.871 122.144 120.200 0.122 0.000 3.271 321 E HA 0.015 4.365 4.350 0.001 0.000 0.332 321 E C -2.213 174.468 176.600 0.135 0.000 1.505 321 E CA -0.914 55.559 56.400 0.121 0.000 1.676 321 E CB -0.559 29.221 29.700 0.133 0.000 1.053 321 E HN -0.060 nan 8.360 nan 0.000 0.687 322 P HA -0.033 nan 4.420 nan 0.000 0.261 322 P C -0.739 176.666 177.300 0.174 0.000 1.203 322 P CA 0.460 63.643 63.100 0.138 0.000 0.767 322 P CB 0.279 32.063 31.700 0.139 0.000 0.785 323 V N 0.807 120.806 119.914 0.142 0.000 2.962 323 V HA 0.743 4.864 4.120 0.001 0.000 0.313 323 V C 0.312 176.451 176.094 0.075 0.000 1.099 323 V CA -0.864 61.525 62.300 0.148 0.000 0.971 323 V CB 1.532 33.441 31.823 0.142 0.000 1.028 323 V HN 0.558 nan 8.190 nan 0.000 0.430 324 T N -1.008 113.570 114.554 0.039 0.000 2.667 324 T HA 0.143 4.493 4.350 0.001 0.000 0.305 324 T C 0.671 175.244 174.700 -0.211 0.000 1.022 324 T CA 0.805 62.822 62.100 -0.138 0.000 0.995 324 T CB 0.354 69.047 68.868 -0.291 0.000 1.026 324 T HN 0.893 nan 8.240 nan 0.000 0.527 325 D N -0.755 119.445 120.400 -0.333 0.000 2.378 325 D HA 0.041 4.681 4.640 0.001 0.000 0.227 325 D C 1.223 177.243 176.300 -0.467 0.000 1.012 325 D CA 0.634 54.441 54.000 -0.322 0.000 0.905 325 D CB -0.387 40.214 40.800 -0.333 0.000 0.895 325 D HN 0.546 nan 8.370 nan 0.000 0.532 326 M N -1.905 117.305 119.600 -0.651 0.000 2.313 326 M HA 0.223 4.704 4.480 0.001 0.000 0.273 326 M C 1.251 177.323 176.300 -0.380 0.000 1.049 326 M CA 0.317 55.019 55.300 -0.997 0.000 1.004 326 M CB 1.138 32.590 32.600 -1.913 0.000 1.461 326 M HN 0.097 nan 8.290 nan 0.000 0.514 327 G N 0.071 108.813 108.800 -0.096 0.000 2.179 327 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 327 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 327 G C -0.585 174.515 174.900 0.333 0.000 0.977 327 G CA -0.311 44.877 45.100 0.148 0.000 0.641 327 G HN 0.424 nan 8.290 nan 0.000 0.533 328 W N 1.747 123.067 121.300 0.032 0.000 2.311 328 W HA 0.583 5.244 4.660 0.001 0.000 0.310 328 W C 0.665 177.258 176.519 0.122 0.000 1.274 328 W CA -1.765 55.627 57.345 0.078 0.000 1.215 328 W CB 0.314 29.796 29.460 0.038 0.000 1.227 328 W HN 0.417 nan 8.180 nan 0.000 0.523 329 E N 2.964 123.380 120.200 0.360 0.000 2.344 329 E HA 0.133 4.484 4.350 0.001 0.000 0.270 329 E C -0.437 176.399 176.600 0.393 0.000 1.021 329 E CA -0.483 56.107 56.400 0.316 0.000 0.887 329 E CB 0.531 30.387 29.700 0.260 0.000 0.997 329 E HN 0.102 nan 8.360 nan 0.000 0.429 330 I N 5.210 126.018 120.570 0.397 0.000 2.308 330 I HA 0.106 4.276 4.170 0.001 0.000 0.293 330 I C -0.382 175.968 176.117 0.388 0.000 1.078 330 I CA -0.075 61.503 61.300 0.464 0.000 1.292 330 I CB -0.179 38.073 38.000 0.421 0.000 1.423 330 I HN 0.598 nan 8.210 nan 0.000 0.493 331 H N 8.054 127.312 119.070 0.312 0.000 2.488 331 H HA 0.338 4.895 4.556 0.001 0.000 0.237 331 H C -1.853 173.560 175.328 0.141 0.000 1.395 331 H CA -1.167 55.004 56.048 0.205 0.000 1.491 331 H CB 1.304 31.201 29.762 0.226 0.000 1.567 331 H HN 0.273 nan 8.280 nan 0.000 0.508 332 P HA -0.233 nan 4.420 nan 0.000 0.218 332 P C 1.493 178.750 177.300 -0.072 0.000 1.148 332 P CA 1.077 63.925 63.100 -0.421 0.000 0.822 332 P CB 0.497 31.836 31.700 -0.602 0.000 0.784 333 E N 0.277 120.430 120.200 -0.077 0.000 2.130 333 E HA -0.170 4.180 4.350 0.001 0.000 0.196 333 E C 1.824 178.519 176.600 0.159 0.000 0.998 333 E CA 1.428 57.847 56.400 0.032 0.000 0.806 333 E CB -0.278 29.407 29.700 -0.025 0.000 0.738 333 E HN 0.112 nan 8.360 nan 0.000 0.459 334 S N -0.144 115.719 115.700 0.272 0.000 2.402 334 S HA -0.063 4.407 4.470 0.001 0.000 0.229 334 S C 1.402 176.020 174.600 0.030 0.000 1.021 334 S CA 0.603 58.888 58.200 0.142 0.000 0.974 334 S CB -0.389 63.028 63.200 0.362 0.000 0.800 334 S HN 0.405 nan 8.310 nan 0.000 0.484 335 F N 0.603 120.419 119.950 -0.224 0.000 2.161 335 F HA -0.255 4.272 4.527 0.001 0.000 0.300 335 F C 2.229 177.843 175.800 -0.309 0.000 1.089 335 F CA 1.331 58.983 58.000 -0.579 0.000 1.282 335 F CB -0.185 38.592 39.000 -0.373 0.000 1.010 335 F HN 0.298 nan 8.300 nan 0.000 0.485 336 Y N 1.891 122.091 120.300 -0.167 0.000 2.128 336 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 336 Y C 2.200 177.981 175.900 -0.198 0.000 1.154 336 Y CA 2.061 60.039 58.100 -0.204 0.000 1.149 336 Y CB -0.507 37.897 38.460 -0.093 0.000 0.976 336 Y HN -0.062 nan 8.280 nan 0.000 0.505 337 K N -0.198 120.028 120.400 -0.290 0.000 2.217 337 K HA -0.117 4.203 4.320 0.001 0.000 0.202 337 K C 2.008 178.422 176.600 -0.310 0.000 1.051 337 K CA 1.405 57.462 56.287 -0.384 0.000 0.952 337 K CB -0.425 31.852 32.500 -0.373 0.000 0.736 337 K HN 0.381 nan 8.250 nan 0.000 0.453 338 L N 1.485 122.572 121.223 -0.226 0.000 2.072 338 L HA -0.072 4.268 4.340 0.001 0.000 0.205 338 L C 2.091 178.836 176.870 -0.209 0.000 1.079 338 L CA 1.112 55.912 54.840 -0.067 0.000 0.752 338 L CB -0.195 41.908 42.059 0.074 0.000 0.906 338 L HN 0.050 nan 8.230 nan 0.000 0.436 339 L N -0.883 120.069 121.223 -0.452 0.000 1.989 339 L HA -0.251 4.089 4.340 0.001 0.000 0.211 339 L C 2.446 178.849 176.870 -0.779 0.000 1.071 339 L CA 1.952 56.297 54.840 -0.825 0.000 0.749 339 L CB -1.209 39.924 42.059 -1.544 0.000 0.890 339 L HN 0.298 nan 8.230 nan 0.000 0.431 340 T N -0.690 113.462 114.554 -0.670 0.000 2.592 340 T HA -0.352 3.998 4.350 0.001 0.000 0.267 340 T C 1.957 176.572 174.700 -0.142 0.000 1.060 340 T CA 2.143 64.076 62.100 -0.277 0.000 1.167 340 T CB -0.369 68.228 68.868 -0.453 0.000 0.863 340 T HN 0.300 nan 8.240 nan 0.000 0.431 341 R N 0.274 120.686 120.500 -0.145 0.000 2.120 341 R HA -0.061 4.279 4.340 0.001 0.000 0.234 341 R C 2.110 178.371 176.300 -0.065 0.000 1.123 341 R CA 1.099 57.155 56.100 -0.074 0.000 0.975 341 R CB -0.242 30.057 30.300 -0.002 0.000 0.866 341 R HN 0.261 nan 8.270 nan 0.000 0.446 342 I N 1.249 121.805 120.570 -0.022 0.000 2.394 342 I HA -0.155 4.015 4.170 0.001 0.000 0.251 342 I C 2.187 178.308 176.117 0.006 0.000 1.136 342 I CA 1.280 62.627 61.300 0.079 0.000 1.425 342 I CB -0.993 37.061 38.000 0.090 0.000 1.079 342 I HN 0.278 nan 8.210 nan 0.000 0.425 343 E N 0.986 121.195 120.200 0.016 0.000 2.046 343 E HA -0.209 4.141 4.350 0.001 0.000 0.190 343 E C 2.275 178.844 176.600 -0.052 0.000 0.982 343 E CA 1.221 57.652 56.400 0.053 0.000 0.800 343 E CB -0.005 29.823 29.700 0.213 0.000 0.756 343 E HN 0.276 nan 8.360 nan 0.000 0.449 344 K N 0.405 120.757 120.400 -0.080 0.000 1.969 344 K HA -0.121 4.199 4.320 0.001 0.000 0.216 344 K C -0.028 176.429 176.600 -0.238 0.000 1.048 344 K CA 1.641 57.853 56.287 -0.125 0.000 0.948 344 K CB -0.278 32.157 32.500 -0.109 0.000 0.726 344 K HN 0.165 nan 8.250 nan 0.000 0.442 345 D N -1.043 119.112 120.400 -0.407 0.000 2.358 345 D HA 0.081 4.722 4.640 0.001 0.000 0.244 345 D C 1.106 176.901 176.300 -0.843 0.000 1.163 345 D CA 0.054 53.591 54.000 -0.771 0.000 0.945 345 D CB 0.267 40.290 40.800 -1.295 0.000 1.152 345 D HN 0.176 nan 8.370 nan 0.000 0.451 346 F N -0.637 119.096 119.950 -0.362 0.000 2.549 346 F HA -0.403 4.125 4.527 0.001 0.000 0.713 346 F C 2.168 177.278 175.800 -1.150 0.000 0.490 346 F CA 1.714 59.139 58.000 -0.959 0.000 0.727 346 F CB -2.061 36.183 39.000 -1.260 0.000 1.592 346 F HN 0.428 nan 8.300 nan 0.000 0.269 347 S N 2.514 117.833 115.700 -0.635 0.000 2.562 347 S HA 0.009 4.479 4.470 0.001 0.000 0.221 347 S C 0.454 175.032 174.600 -0.037 0.000 0.975 347 S CA 0.380 58.405 58.200 -0.292 0.000 0.918 347 S CB -0.777 62.404 63.200 -0.032 0.000 0.772 347 S HN 0.584 nan 8.310 nan 0.000 0.531 348 K N 1.611 121.965 120.400 -0.077 0.000 4.546 348 K HA -0.166 4.154 4.320 0.001 0.000 0.278 348 K C 1.238 177.859 176.600 0.035 0.000 0.746 348 K CA 0.514 56.789 56.287 -0.019 0.000 0.826 348 K CB -2.169 30.309 32.500 -0.035 0.000 1.996 348 K HN 0.687 nan 8.250 nan 0.000 0.387 349 G N 1.336 110.165 108.800 0.047 0.000 2.322 349 G HA2 -0.370 3.590 3.960 0.001 0.000 0.264 349 G HA3 -0.370 3.590 3.960 0.001 0.000 0.264 349 G C 0.260 175.226 174.900 0.110 0.000 0.992 349 G CA 0.506 45.647 45.100 0.069 0.000 0.624 349 G HN 0.588 nan 8.290 nan 0.000 0.543 350 L N 2.457 123.770 121.223 0.150 0.000 2.485 350 L HA 0.470 4.811 4.340 0.001 0.000 0.275 350 L C -1.546 175.453 176.870 0.215 0.000 1.207 350 L CA -0.983 53.975 54.840 0.197 0.000 0.855 350 L CB 0.303 42.520 42.059 0.263 0.000 1.114 350 L HN -0.026 nan 8.230 nan 0.000 0.485 351 P HA 0.140 nan 4.420 nan 0.000 0.265 351 P C -0.925 176.549 177.300 0.290 0.000 1.193 351 P CA 0.460 63.702 63.100 0.237 0.000 0.765 351 P CB 0.371 32.221 31.700 0.251 0.000 0.823 352 I N 3.490 124.211 120.570 0.251 0.000 2.404 352 I HA 0.315 4.485 4.170 0.001 0.000 0.293 352 I C -0.573 175.651 176.117 0.179 0.000 0.992 352 I CA -0.820 60.636 61.300 0.259 0.000 1.149 352 I CB 1.421 39.585 38.000 0.273 0.000 1.315 352 I HN 0.045 nan 8.210 nan 0.000 0.446 353 L N 7.100 128.422 121.223 0.164 0.000 2.362 353 L HA 0.481 4.821 4.340 0.001 0.000 0.275 353 L C -0.386 176.549 176.870 0.108 0.000 0.998 353 L CA -0.427 54.428 54.840 0.026 0.000 0.820 353 L CB 1.707 43.630 42.059 -0.226 0.000 1.270 353 L HN 0.390 nan 8.230 nan 0.000 0.415 354 I N 2.655 123.328 120.570 0.173 0.000 2.329 354 I HA 0.088 4.259 4.170 0.001 0.000 0.295 354 I C 1.335 177.506 176.117 0.090 0.000 1.109 354 I CA 0.216 61.636 61.300 0.200 0.000 1.297 354 I CB 0.826 39.061 38.000 0.392 0.000 1.433 354 I HN 0.794 nan 8.210 nan 0.000 0.509 355 T N 1.500 116.038 114.554 -0.027 0.000 3.067 355 T HA 0.175 4.526 4.350 0.001 0.000 0.261 355 T C 0.488 175.159 174.700 -0.048 0.000 1.110 355 T CA 0.341 62.329 62.100 -0.187 0.000 1.113 355 T CB -0.090 68.624 68.868 -0.257 0.000 0.917 355 T HN 0.530 nan 8.240 nan 0.000 0.499 356 E N 0.945 121.119 120.200 -0.043 0.000 2.291 356 E HA 0.472 4.822 4.350 0.001 0.000 0.276 356 E C -1.404 175.092 176.600 -0.173 0.000 0.896 356 E CA -0.745 55.655 56.400 -0.000 0.000 0.774 356 E CB 1.697 31.400 29.700 0.004 0.000 1.227 356 E HN 0.225 nan 8.360 nan 0.000 0.413 357 N N 2.122 120.814 118.700 -0.014 0.000 2.554 357 N HA 0.511 5.251 4.740 0.001 0.000 0.271 357 N C -1.281 174.459 175.510 0.383 0.000 1.081 357 N CA -0.204 52.871 53.050 0.041 0.000 0.994 357 N CB 2.017 40.587 38.487 0.139 0.000 1.641 357 N HN 0.695 nan 8.380 nan 0.000 0.511 358 G N 0.981 110.093 108.800 0.519 0.000 2.340 358 G HA2 0.711 4.671 3.960 0.001 0.000 0.299 358 G HA3 0.711 4.671 3.960 0.001 0.000 0.299 358 G C -2.140 172.865 174.900 0.174 0.000 1.291 358 G CA -0.058 45.328 45.100 0.477 0.000 0.841 358 G HN 0.703 nan 8.290 nan 0.000 0.500 359 A N -1.363 121.460 122.820 0.005 0.000 2.520 359 A HA 0.953 5.274 4.320 0.001 0.000 0.298 359 A C -0.362 176.790 177.584 -0.721 0.000 1.051 359 A CA 0.253 51.990 52.037 -0.500 0.000 0.690 359 A CB 1.494 19.929 19.000 -0.941 0.000 1.281 359 A HN 2.399 nan 8.150 nan 0.000 0.402 360 A N 3.390 125.454 122.820 -1.260 0.000 2.253 360 A HA 0.680 5.000 4.320 0.001 0.000 0.316 360 A C -0.111 177.093 177.584 -0.634 0.000 1.327 360 A CA -0.341 51.019 52.037 -1.127 0.000 0.917 360 A CB -0.065 17.978 19.000 -1.596 0.000 1.162 360 A HN 0.767 nan 8.150 nan 0.000 0.535 361 M N 1.375 120.738 119.600 -0.395 0.000 2.724 361 M HA 0.484 4.964 4.480 0.001 0.000 0.310 361 M C 0.019 176.203 176.300 -0.193 0.000 1.217 361 M CA -0.594 54.555 55.300 -0.251 0.000 0.894 361 M CB 1.089 33.590 32.600 -0.164 0.000 1.719 361 M HN 0.641 nan 8.290 nan 0.000 0.479 362 R N 1.171 121.587 120.500 -0.139 0.000 2.449 362 R HA 0.215 4.556 4.340 0.001 0.000 0.296 362 R C -0.828 175.429 176.300 -0.071 0.000 1.047 362 R CA -0.093 55.952 56.100 -0.093 0.000 1.018 362 R CB 0.047 30.307 30.300 -0.066 0.000 0.962 362 R HN 0.454 nan 8.270 nan 0.000 0.428 363 D N 1.910 122.281 120.400 -0.049 0.000 2.217 363 D HA 0.193 4.833 4.640 0.001 0.000 0.248 363 D C -0.474 175.802 176.300 -0.040 0.000 1.008 363 D CA -0.296 53.681 54.000 -0.039 0.000 0.914 363 D CB 1.766 42.565 40.800 -0.002 0.000 1.182 363 D HN 0.457 nan 8.370 nan 0.000 0.451 364 E N 1.530 121.688 120.200 -0.068 0.000 2.274 364 E HA 0.286 4.637 4.350 0.001 0.000 0.269 364 E C -1.116 175.409 176.600 -0.126 0.000 0.891 364 E CA -0.587 55.767 56.400 -0.077 0.000 0.784 364 E CB 1.310 30.978 29.700 -0.053 0.000 1.225 364 E HN 0.283 nan 8.360 nan 0.000 0.412 365 L N 4.263 125.385 121.223 -0.169 0.000 2.410 365 L HA 0.272 4.612 4.340 0.001 0.000 0.273 365 L C -0.801 176.001 176.870 -0.113 0.000 1.144 365 L CA -0.056 54.667 54.840 -0.195 0.000 0.863 365 L CB 0.958 42.867 42.059 -0.250 0.000 1.140 365 L HN 0.381 nan 8.230 nan 0.000 0.463 366 V N 4.619 124.474 119.914 -0.099 0.000 2.569 366 V HA 0.209 4.329 4.120 0.001 0.000 0.301 366 V C 0.290 176.350 176.094 -0.058 0.000 1.044 366 V CA -0.827 61.434 62.300 -0.065 0.000 0.874 366 V CB 1.514 33.305 31.823 -0.053 0.000 1.002 366 V HN 0.884 nan 8.190 nan 0.000 0.424 367 N N 3.985 122.657 118.700 -0.047 0.000 2.699 367 N HA -0.231 4.510 4.740 0.001 0.000 0.256 367 N C 1.228 176.711 175.510 -0.045 0.000 0.993 367 N CA 0.910 53.936 53.050 -0.039 0.000 0.759 367 N CB -0.326 38.143 38.487 -0.029 0.000 0.906 367 N HN 1.469 nan 8.380 nan 0.000 0.541 368 G N 0.013 108.777 108.800 -0.059 0.000 2.244 368 G HA2 -0.339 3.622 3.960 0.001 0.000 0.274 368 G HA3 -0.339 3.622 3.960 0.001 0.000 0.274 368 G C -0.039 174.818 174.900 -0.072 0.000 1.002 368 G CA 1.383 46.443 45.100 -0.067 0.000 0.740 368 G HN 0.843 nan 8.290 nan 0.000 0.516 369 Q N -1.157 118.597 119.800 -0.076 0.000 2.433 369 Q HA 0.765 5.105 4.340 0.001 0.000 0.279 369 Q C -1.013 174.930 176.000 -0.096 0.000 1.105 369 Q CA -1.419 54.341 55.803 -0.072 0.000 0.815 369 Q CB 1.669 30.383 28.738 -0.041 0.000 1.403 369 Q HN 0.236 nan 8.270 nan 0.000 0.435 370 I N 1.610 122.127 120.570 -0.089 0.000 2.359 370 I HA 0.197 4.368 4.170 0.001 0.000 0.284 370 I C -0.396 175.687 176.117 -0.056 0.000 1.018 370 I CA -0.104 61.137 61.300 -0.098 0.000 1.173 370 I CB 1.544 39.471 38.000 -0.121 0.000 1.326 370 I HN 0.711 nan 8.210 nan 0.000 0.462 371 E N 5.523 125.692 120.200 -0.052 0.000 1.979 371 E HA 0.038 4.389 4.350 0.001 0.000 0.285 371 E C -0.531 176.047 176.600 -0.038 0.000 1.188 371 E CA -0.199 56.180 56.400 -0.036 0.000 1.214 371 E CB 0.102 29.784 29.700 -0.030 0.000 1.210 371 E HN 0.494 nan 8.360 nan 0.000 0.477 372 D N 2.067 122.445 120.400 -0.036 0.000 2.767 372 D HA 0.008 4.649 4.640 0.001 0.000 0.241 372 D C 0.464 176.737 176.300 -0.045 0.000 1.187 372 D CA -0.324 53.650 54.000 -0.042 0.000 0.999 372 D CB 0.967 41.742 40.800 -0.042 0.000 1.042 372 D HN 0.031 nan 8.370 nan 0.000 0.510 373 T N 0.367 114.893 114.554 -0.046 0.000 2.833 373 T HA -0.061 4.289 4.350 0.001 0.000 0.269 373 T C 1.949 176.618 174.700 -0.052 0.000 1.054 373 T CA 1.471 63.536 62.100 -0.058 0.000 1.135 373 T CB -0.090 68.752 68.868 -0.044 0.000 0.869 373 T HN 0.577 nan 8.240 nan 0.000 0.466 374 G N 1.311 110.092 108.800 -0.032 0.000 2.433 374 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 374 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 374 G C 1.560 176.472 174.900 0.020 0.000 1.186 374 G CA 0.904 46.002 45.100 -0.004 0.000 0.779 374 G HN 0.400 nan 8.290 nan 0.000 0.543 375 R N -0.145 120.346 120.500 -0.015 0.000 2.083 375 R HA -0.097 4.243 4.340 0.001 0.000 0.237 375 R C 2.632 178.960 176.300 0.047 0.000 1.137 375 R CA 1.868 57.972 56.100 0.008 0.000 0.951 375 R CB -0.396 29.887 30.300 -0.028 0.000 0.851 375 R HN 0.461 nan 8.270 nan 0.000 0.434 376 Q N 0.549 120.317 119.800 -0.053 0.000 2.002 376 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 376 Q C 2.059 177.881 176.000 -0.297 0.000 0.988 376 Q CA 1.956 57.618 55.803 -0.234 0.000 0.843 376 Q CB -0.091 28.456 28.738 -0.319 0.000 0.908 376 Q HN 0.400 nan 8.270 nan 0.000 0.420 377 R N -0.614 119.780 120.500 -0.176 0.000 2.112 377 R HA -0.237 4.103 4.340 0.001 0.000 0.242 377 R C 2.377 178.679 176.300 0.004 0.000 1.137 377 R CA 2.024 58.055 56.100 -0.115 0.000 0.944 377 R CB -0.864 29.416 30.300 -0.034 0.000 0.857 377 R HN 0.400 nan 8.270 nan 0.000 0.435 378 Y N 1.745 122.055 120.300 0.016 0.000 2.145 378 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 378 Y C 2.137 178.199 175.900 0.270 0.000 1.145 378 Y CA 1.319 59.529 58.100 0.183 0.000 1.148 378 Y CB -0.245 38.317 38.460 0.169 0.000 0.981 378 Y HN -0.080 nan 8.280 nan 0.000 0.507 379 I N 0.814 121.685 120.570 0.501 0.000 2.151 379 I HA -0.321 3.849 4.170 0.001 0.000 0.243 379 I C 2.502 178.724 176.117 0.175 0.000 1.080 379 I CA 1.971 63.543 61.300 0.453 0.000 1.339 379 I CB -1.404 36.869 38.000 0.455 0.000 1.039 379 I HN 0.417 nan 8.210 nan 0.000 0.409 380 E N 0.642 120.734 120.200 -0.179 0.000 2.058 380 E HA -0.238 4.113 4.350 0.001 0.000 0.194 380 E C 2.059 178.590 176.600 -0.116 0.000 0.997 380 E CA 1.258 57.427 56.400 -0.386 0.000 0.801 380 E CB 0.159 29.436 29.700 -0.704 0.000 0.746 380 E HN 0.367 nan 8.360 nan 0.000 0.450 381 E N -0.011 120.142 120.200 -0.078 0.000 2.085 381 E HA -0.193 4.157 4.350 0.001 0.000 0.194 381 E C 1.968 178.520 176.600 -0.079 0.000 0.994 381 E CA 1.304 57.649 56.400 -0.092 0.000 0.801 381 E CB -0.456 29.170 29.700 -0.124 0.000 0.743 381 E HN 0.479 nan 8.360 nan 0.000 0.453 382 H N -0.063 119.030 119.070 0.039 0.000 2.495 382 H HA 0.106 4.663 4.556 0.001 0.000 0.287 382 H C 2.050 177.556 175.328 0.298 0.000 1.033 382 H CA 0.517 56.721 56.048 0.259 0.000 1.307 382 H CB -0.012 29.970 29.762 0.366 0.000 1.401 382 H HN 0.031 nan 8.280 nan 0.000 0.555 383 L N 0.088 121.497 121.223 0.310 0.000 2.217 383 L HA -0.103 4.238 4.340 0.001 0.000 0.211 383 L C 1.764 178.878 176.870 0.406 0.000 1.107 383 L CA 1.058 56.102 54.840 0.340 0.000 0.783 383 L CB -0.077 42.188 42.059 0.342 0.000 0.919 383 L HN 0.246 nan 8.230 nan 0.000 0.442 384 K N -0.172 120.322 120.400 0.157 0.000 2.217 384 K HA -0.040 4.280 4.320 0.001 0.000 0.202 384 K C 2.155 178.800 176.600 0.075 0.000 1.051 384 K CA 1.029 57.255 56.287 -0.102 0.000 0.952 384 K CB -0.060 32.201 32.500 -0.398 0.000 0.736 384 K HN 0.230 nan 8.250 nan 0.000 0.453 385 A N 0.786 123.651 122.820 0.074 0.000 1.897 385 A HA -0.134 4.186 4.320 0.001 0.000 0.215 385 A C 2.254 179.879 177.584 0.068 0.000 1.181 385 A CA 1.083 53.157 52.037 0.062 0.000 0.620 385 A CB -0.830 18.186 19.000 0.026 0.000 0.821 385 A HN 0.380 nan 8.150 nan 0.000 0.443 386 C N -1.328 118.012 119.300 0.065 0.000 2.419 386 C HA -0.083 4.378 4.460 0.001 0.000 0.281 386 C C 2.557 177.702 174.990 0.259 0.000 1.336 386 C CA 1.071 60.177 59.018 0.146 0.000 1.770 386 C CB -1.496 26.411 27.740 0.278 0.000 1.929 386 C HN 0.716 nan 8.230 nan 0.000 0.509 387 H N 1.047 120.194 119.070 0.129 0.000 2.343 387 H HA -0.059 4.497 4.556 0.001 0.000 0.303 387 H C 2.534 177.853 175.328 -0.016 0.000 1.068 387 H CA 1.714 57.702 56.048 -0.100 0.000 1.359 387 H CB -0.254 29.395 29.762 -0.188 0.000 1.402 387 H HN 0.411 nan 8.280 nan 0.000 0.515 388 R N -0.350 120.266 120.500 0.193 0.000 2.127 388 R HA -0.171 4.169 4.340 0.001 0.000 0.238 388 R C 2.192 178.598 176.300 0.177 0.000 1.134 388 R CA 1.594 57.771 56.100 0.128 0.000 0.975 388 R CB -0.515 29.790 30.300 0.008 0.000 0.865 388 R HN 0.253 nan 8.270 nan 0.000 0.447 389 F N 0.945 120.960 119.950 0.108 0.000 2.163 389 F HA 0.126 4.654 4.527 0.001 0.000 0.297 389 F C 0.696 176.481 175.800 -0.026 0.000 1.094 389 F CA 0.524 58.576 58.000 0.087 0.000 1.290 389 F CB -0.028 38.979 39.000 0.011 0.000 1.017 389 F HN -0.132 nan 8.300 nan 0.000 0.483 390 I N 0.866 121.303 120.570 -0.222 0.000 3.004 390 I HA 0.042 4.213 4.170 0.001 0.000 0.287 390 I C 1.554 177.454 176.117 -0.362 0.000 1.144 390 I CA 0.947 62.033 61.300 -0.356 0.000 1.353 390 I CB 0.750 38.550 38.000 -0.334 0.000 1.417 390 I HN 0.409 nan 8.210 nan 0.000 0.602 391 E N 1.256 121.269 120.200 -0.313 0.000 4.798 391 E HA -0.295 4.055 4.350 0.001 0.000 0.165 391 E C 0.895 177.401 176.600 -0.157 0.000 1.032 391 E CA 1.732 57.992 56.400 -0.233 0.000 2.424 391 E CB -0.944 28.602 29.700 -0.258 0.000 1.697 391 E HN 0.767 nan 8.360 nan 0.000 0.529 392 E N -0.205 119.903 120.200 -0.153 0.000 2.465 392 E HA 0.248 4.598 4.350 0.001 0.000 0.191 392 E C 0.898 177.403 176.600 -0.157 0.000 1.053 392 E CA 0.426 56.769 56.400 -0.095 0.000 0.869 392 E CB 0.454 30.167 29.700 0.023 0.000 0.977 392 E HN 0.567 nan 8.360 nan 0.000 0.483 393 G N 1.026 109.688 108.800 -0.230 0.000 2.130 393 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 393 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 393 G C 0.347 175.017 174.900 -0.384 0.000 0.999 393 G CA -0.248 44.713 45.100 -0.232 0.000 0.686 393 G HN 0.406 nan 8.290 nan 0.000 0.515 394 G N -0.510 107.843 108.800 -0.745 0.000 2.370 394 G HA2 0.498 4.458 3.960 0.001 0.000 0.272 394 G HA3 0.498 4.458 3.960 0.001 0.000 0.272 394 G C 0.476 175.000 174.900 -0.626 0.000 1.208 394 G CA -0.341 43.904 45.100 -1.425 0.000 0.856 394 G HN 0.184 nan 8.290 nan 0.000 0.500 395 Q N 1.158 120.825 119.800 -0.223 0.000 2.404 395 Q HA 0.072 4.412 4.340 0.001 0.000 0.272 395 Q C 0.085 176.198 176.000 0.188 0.000 0.939 395 Q CA -0.333 55.487 55.803 0.029 0.000 0.945 395 Q CB 0.296 29.088 28.738 0.090 0.000 1.195 395 Q HN 0.364 nan 8.270 nan 0.000 0.415 396 L N 1.363 122.738 121.223 0.253 0.000 2.315 396 L HA 0.107 4.447 4.340 0.001 0.000 0.283 396 L C 0.741 177.796 176.870 0.310 0.000 1.089 396 L CA 0.482 55.540 54.840 0.363 0.000 0.833 396 L CB 0.686 43.074 42.059 0.549 0.000 1.170 396 L HN -0.142 nan 8.230 nan 0.000 0.442 397 K N 3.355 123.797 120.400 0.069 0.000 2.380 397 K HA 0.499 4.820 4.320 0.001 0.000 0.198 397 K C 0.369 176.461 176.600 -0.848 0.000 1.070 397 K CA 0.426 56.615 56.287 -0.165 0.000 1.040 397 K CB 0.954 33.389 32.500 -0.108 0.000 0.903 397 K HN 0.685 nan 8.250 nan 0.000 0.549 398 G N -0.086 108.171 108.800 -0.904 0.000 2.698 398 G HA2 0.474 4.435 3.960 0.001 0.000 0.293 398 G HA3 0.474 4.435 3.960 0.001 0.000 0.293 398 G C -2.206 172.439 174.900 -0.425 0.000 1.437 398 G CA -0.489 43.980 45.100 -1.051 0.000 0.852 398 G HN -0.024 nan 8.290 nan 0.000 0.499 399 Y N 0.609 120.648 120.300 -0.436 0.000 2.313 399 Y HA 0.629 5.179 4.550 0.001 0.000 0.320 399 Y C -2.006 174.028 175.900 0.222 0.000 1.171 399 Y CA -1.529 56.668 58.100 0.161 0.000 1.093 399 Y CB 1.201 39.922 38.460 0.436 0.000 1.224 399 Y HN 0.432 nan 8.280 nan 0.000 0.421 400 F N 6.281 126.149 119.950 -0.136 0.000 2.361 400 F HA 0.436 4.963 4.527 0.001 0.000 0.364 400 F C 0.054 175.753 175.800 -0.169 0.000 1.117 400 F CA -1.021 56.957 58.000 -0.036 0.000 1.071 400 F CB 1.410 40.367 39.000 -0.071 0.000 1.188 400 F HN 0.349 nan 8.300 nan 0.000 0.464 401 V N 6.267 126.247 119.914 0.110 0.000 2.585 401 V HA -0.027 4.093 4.120 0.001 0.000 0.296 401 V C -0.156 176.012 176.094 0.123 0.000 1.035 401 V CA -0.538 61.815 62.300 0.089 0.000 1.084 401 V CB 0.338 32.132 31.823 -0.048 0.000 0.953 401 V HN 0.836 nan 8.190 nan 0.000 0.483 402 W N 7.129 128.457 121.300 0.047 0.000 2.368 402 W HA 0.373 5.033 4.660 0.001 0.000 0.316 402 W C 0.235 176.785 176.519 0.051 0.000 1.375 402 W CA 0.300 57.666 57.345 0.035 0.000 1.261 402 W CB 0.654 30.131 29.460 0.027 0.000 1.298 402 W HN 0.951 nan 8.180 nan 0.000 0.539 403 S N 5.156 120.250 115.700 -1.011 0.000 3.600 403 S HA -0.288 4.182 4.470 0.001 0.000 0.695 403 S C 0.333 174.684 174.600 -0.415 0.000 0.535 403 S CA 0.074 57.611 58.200 -1.106 0.000 1.453 403 S CB -1.544 60.834 63.200 -1.371 0.000 0.928 403 S HN 0.635 nan 8.310 nan 0.000 1.029 404 F N 4.242 123.939 119.950 -0.422 0.000 2.115 404 F HA 0.017 4.545 4.527 0.001 0.000 0.300 404 F C 0.942 176.598 175.800 -0.240 0.000 1.092 404 F CA 2.141 59.960 58.000 -0.302 0.000 1.245 404 F CB 0.143 38.993 39.000 -0.250 0.000 0.995 404 F HN 0.595 nan 8.300 nan 0.000 0.481 405 L N 0.032 121.084 121.223 -0.284 0.000 2.370 405 L HA 0.298 4.638 4.340 0.001 0.000 0.266 405 L C -0.695 176.037 176.870 -0.231 0.000 1.002 405 L CA -1.409 53.260 54.840 -0.285 0.000 0.818 405 L CB 1.552 43.519 42.059 -0.155 0.000 1.325 405 L HN -0.294 nan 8.230 nan 0.000 0.418 406 D N 2.138 122.422 120.400 -0.193 0.000 2.455 406 D HA 0.241 4.882 4.640 0.001 0.000 0.241 406 D C -0.522 175.807 176.300 0.048 0.000 1.138 406 D CA 0.595 54.550 54.000 -0.076 0.000 0.877 406 D CB 0.596 41.317 40.800 -0.131 0.000 1.187 406 D HN 0.633 nan 8.370 nan 0.000 0.451 407 N N -0.631 118.156 118.700 0.145 0.000 3.106 407 N HA 0.228 4.969 4.740 0.001 0.000 0.253 407 N C -1.217 174.365 175.510 0.119 0.000 1.506 407 N CA -0.945 52.212 53.050 0.178 0.000 0.876 407 N CB 0.183 38.659 38.487 -0.018 0.000 1.452 407 N HN 0.170 nan 8.380 nan 0.000 0.542 408 F N 1.048 120.888 119.950 -0.183 0.000 2.495 408 F HA 0.126 4.653 4.527 0.001 0.000 0.370 408 F C 0.793 176.225 175.800 -0.613 0.000 1.117 408 F CA 0.099 57.724 58.000 -0.625 0.000 1.060 408 F CB 0.181 38.772 39.000 -0.683 0.000 1.065 408 F HN 0.544 nan 8.300 nan 0.000 0.571 409 E N 7.166 126.897 120.200 -0.781 0.000 2.452 409 E HA 0.103 4.454 4.350 0.001 0.000 0.293 409 E C -0.109 176.211 176.600 -0.468 0.000 1.535 409 E CA -0.103 55.999 56.400 -0.497 0.000 1.816 409 E CB -0.709 28.921 29.700 -0.115 0.000 1.494 409 E HN 0.701 nan 8.360 nan 0.000 0.464 410 W N 0.337 121.177 121.300 -0.767 0.000 1.933 410 W HA -0.472 4.188 4.660 0.001 0.000 0.279 410 W C 1.892 178.228 176.519 -0.306 0.000 1.131 410 W CA 0.875 57.855 57.345 -0.609 0.000 1.071 410 W CB -1.630 27.672 29.460 -0.262 0.000 0.881 410 W HN 0.283 nan 8.180 nan 0.000 0.547 411 A N -1.008 122.096 122.820 0.473 0.000 2.139 411 A HA -0.170 4.151 4.320 0.001 0.000 0.221 411 A C 1.322 178.908 177.584 0.004 0.000 1.159 411 A CA 2.024 54.242 52.037 0.301 0.000 0.662 411 A CB -1.022 18.159 19.000 0.301 0.000 0.796 411 A HN 0.523 nan 8.150 nan 0.000 0.463 412 W N -0.969 120.325 121.300 -0.011 0.000 2.770 412 W HA 0.376 5.036 4.660 0.001 0.000 0.256 412 W C 1.659 178.056 176.519 -0.203 0.000 1.291 412 W CA 0.993 58.288 57.345 -0.083 0.000 1.396 412 W CB -0.327 29.079 29.460 -0.089 0.000 1.114 412 W HN 0.640 nan 8.180 nan 0.000 0.637 413 G N 0.363 108.999 108.800 -0.272 0.000 2.525 413 G HA2 -0.366 3.594 3.960 0.001 0.000 0.248 413 G HA3 -0.366 3.594 3.960 0.001 0.000 0.248 413 G C -0.080 174.539 174.900 -0.469 0.000 1.238 413 G CA 0.322 45.141 45.100 -0.468 0.000 0.926 413 G HN 0.177 nan 8.290 nan 0.000 0.574 414 Y N 1.638 121.902 120.300 -0.060 0.000 2.466 414 Y HA 0.267 4.817 4.550 0.001 0.000 0.272 414 Y C 2.953 178.846 175.900 -0.012 0.000 1.169 414 Y CA 1.230 59.281 58.100 -0.081 0.000 1.285 414 Y CB 0.147 38.449 38.460 -0.264 0.000 1.078 414 Y HN 0.676 nan 8.280 nan 0.000 0.523 415 S N -0.747 115.021 115.700 0.114 0.000 2.500 415 S HA -0.052 4.419 4.470 0.001 0.000 0.239 415 S C 0.518 175.131 174.600 0.022 0.000 0.989 415 S CA 0.572 58.829 58.200 0.096 0.000 0.951 415 S CB -0.115 63.162 63.200 0.127 0.000 0.759 415 S HN -0.052 nan 8.310 nan 0.000 0.523 416 K N 1.757 122.143 120.400 -0.024 0.000 2.376 416 K HA 0.464 4.785 4.320 0.001 0.000 0.257 416 K C -0.888 175.633 176.600 -0.131 0.000 0.939 416 K CA -0.265 55.906 56.287 -0.193 0.000 0.809 416 K CB 1.719 33.979 32.500 -0.401 0.000 1.121 416 K HN 0.288 nan 8.250 nan 0.000 0.425 417 R N 2.799 123.172 120.500 -0.212 0.000 2.337 417 R HA 0.395 4.736 4.340 0.001 0.000 0.319 417 R C 0.075 176.261 176.300 -0.190 0.000 0.954 417 R CA -0.302 55.731 56.100 -0.113 0.000 0.840 417 R CB 0.700 30.959 30.300 -0.069 0.000 1.164 417 R HN 0.535 nan 8.270 nan 0.000 0.472 418 F N 0.283 120.165 119.950 -0.113 0.000 2.706 418 F HA 0.230 4.757 4.527 0.001 0.000 0.308 418 F C 1.557 177.251 175.800 -0.177 0.000 1.095 418 F CA -0.402 57.540 58.000 -0.097 0.000 1.244 418 F CB 1.114 40.158 39.000 0.072 0.000 1.063 418 F HN 0.648 nan 8.300 nan 0.000 0.582 419 G N 0.932 109.706 108.800 -0.043 0.000 2.491 419 G HA2 0.239 4.200 3.960 0.001 0.000 0.242 419 G HA3 0.239 4.200 3.960 0.001 0.000 0.242 419 G C 0.843 175.666 174.900 -0.129 0.000 1.266 419 G CA -0.318 44.686 45.100 -0.160 0.000 0.844 419 G HN 0.379 nan 8.290 nan 0.000 0.571 420 I N -0.246 120.223 120.570 -0.168 0.000 3.251 420 I HA 0.204 4.374 4.170 0.001 0.000 0.277 420 I C 0.191 176.205 176.117 -0.171 0.000 1.268 420 I CA 0.129 61.362 61.300 -0.112 0.000 1.449 420 I CB -0.047 37.926 38.000 -0.045 0.000 1.083 420 I HN 0.052 nan 8.210 nan 0.000 0.464 421 V N 2.814 122.539 119.914 -0.316 0.000 2.407 421 V HA 0.245 4.365 4.120 0.001 0.000 0.291 421 V C -0.315 175.641 176.094 -0.230 0.000 1.018 421 V CA -0.659 61.440 62.300 -0.334 0.000 0.842 421 V CB 1.017 32.428 31.823 -0.686 0.000 0.996 421 V HN 0.307 nan 8.190 nan 0.000 0.426 422 H N 6.200 125.138 119.070 -0.221 0.000 2.848 422 H HA 0.253 4.810 4.556 0.001 0.000 0.317 422 H C -0.905 174.273 175.328 -0.250 0.000 1.046 422 H CA -0.265 55.658 56.048 -0.208 0.000 1.470 422 H CB 0.976 30.643 29.762 -0.158 0.000 1.483 422 H HN 0.362 nan 8.280 nan 0.000 0.548 423 I N 5.419 125.488 120.570 -0.836 0.000 2.331 423 I HA -0.018 4.153 4.170 0.001 0.000 0.292 423 I C 0.674 176.108 176.117 -1.138 0.000 0.998 423 I CA -0.538 60.256 61.300 -0.845 0.000 1.267 423 I CB 0.878 38.367 38.000 -0.851 0.000 1.386 423 I HN 0.600 nan 8.210 nan 0.000 0.476 424 N N 6.157 124.490 118.700 -0.613 0.000 2.437 424 N HA 0.070 4.810 4.740 0.001 0.000 0.243 424 N C 0.174 175.491 175.510 -0.322 0.000 1.041 424 N CA -0.084 52.759 53.050 -0.344 0.000 0.940 424 N CB 0.451 38.912 38.487 -0.044 0.000 1.133 424 N HN 0.272 nan 8.380 nan 0.000 0.506 425 Y N 1.479 121.678 120.300 -0.169 0.000 2.632 425 Y HA 0.061 4.612 4.550 0.001 0.000 0.301 425 Y C 1.664 177.487 175.900 -0.128 0.000 1.172 425 Y CA 0.352 58.340 58.100 -0.186 0.000 1.328 425 Y CB 0.309 38.614 38.460 -0.257 0.000 1.016 425 Y HN 0.552 nan 8.280 nan 0.000 0.529 426 E N -0.903 119.314 120.200 0.029 0.000 2.102 426 E HA -0.054 4.296 4.350 0.001 0.000 0.190 426 E C 1.948 178.550 176.600 0.003 0.000 0.971 426 E CA 1.659 58.068 56.400 0.016 0.000 0.821 426 E CB -0.424 29.285 29.700 0.015 0.000 0.777 426 E HN 0.497 nan 8.360 nan 0.000 0.460 427 T N -2.135 112.415 114.554 -0.007 0.000 3.022 427 T HA 0.055 4.405 4.350 0.001 0.000 0.250 427 T C 0.824 175.529 174.700 0.008 0.000 1.060 427 T CA -0.035 62.066 62.100 0.002 0.000 1.013 427 T CB 0.464 69.334 68.868 0.003 0.000 0.982 427 T HN -0.165 nan 8.240 nan 0.000 0.508 428 Q N 0.795 120.572 119.800 -0.039 0.000 2.374 428 Q HA -0.165 4.176 4.340 0.001 0.000 0.218 428 Q C -0.059 175.922 176.000 -0.032 0.000 0.691 428 Q CA 1.563 57.319 55.803 -0.077 0.000 1.340 428 Q CB -1.999 26.701 28.738 -0.062 0.000 1.498 428 Q HN 1.026 nan 8.270 nan 0.000 0.739 429 E N 0.703 120.894 120.200 -0.016 0.000 2.316 429 E HA 0.443 4.794 4.350 0.001 0.000 0.275 429 E C -0.318 176.263 176.600 -0.031 0.000 1.029 429 E CA -0.473 55.933 56.400 0.010 0.000 0.871 429 E CB 0.683 30.393 29.700 0.016 0.000 1.022 429 E HN -0.048 nan 8.360 nan 0.000 0.418 430 R N 1.827 122.321 120.500 -0.009 0.000 2.441 430 R HA 0.372 4.712 4.340 0.001 0.000 0.284 430 R C -0.672 175.618 176.300 -0.017 0.000 1.070 430 R CA -0.060 56.015 56.100 -0.043 0.000 1.047 430 R CB 1.638 31.926 30.300 -0.020 0.000 1.016 430 R HN 0.555 nan 8.270 nan 0.000 0.477 431 T N 4.816 119.357 114.554 -0.022 0.000 3.186 431 T HA 0.305 4.655 4.350 0.001 0.000 0.320 431 T C -2.675 172.005 174.700 -0.033 0.000 0.955 431 T CA -1.379 60.717 62.100 -0.008 0.000 1.030 431 T CB 1.771 70.650 68.868 0.019 0.000 1.013 431 T HN 0.307 nan 8.240 nan 0.000 0.454 432 P HA 0.222 nan 4.420 nan 0.000 0.268 432 P C -0.317 176.969 177.300 -0.023 0.000 1.204 432 P CA -0.305 62.767 63.100 -0.046 0.000 0.768 432 P CB 0.579 32.280 31.700 0.002 0.000 0.842 433 K N 2.214 122.602 120.400 -0.020 0.000 2.090 433 K HA 0.223 4.543 4.320 0.001 0.000 0.249 433 K C 1.402 178.021 176.600 0.031 0.000 0.995 433 K CA -0.727 55.555 56.287 -0.009 0.000 0.914 433 K CB 0.389 32.879 32.500 -0.017 0.000 1.057 433 K HN 0.233 nan 8.250 nan 0.000 0.462 434 Q N 0.757 120.573 119.800 0.027 0.000 2.173 434 Q HA -0.213 4.127 4.340 0.001 0.000 0.208 434 Q C 2.086 178.163 176.000 0.128 0.000 0.989 434 Q CA 2.386 58.226 55.803 0.062 0.000 0.872 434 Q CB -0.688 28.071 28.738 0.035 0.000 0.909 434 Q HN 0.850 nan 8.270 nan 0.000 0.420 435 S N -0.114 115.654 115.700 0.114 0.000 2.382 435 S HA -0.067 4.404 4.470 0.001 0.000 0.228 435 S C 2.062 176.859 174.600 0.328 0.000 1.027 435 S CA 1.122 59.444 58.200 0.205 0.000 0.991 435 S CB -0.283 62.996 63.200 0.132 0.000 0.823 435 S HN 0.380 nan 8.310 nan 0.000 0.469 436 A N 2.167 125.115 122.820 0.214 0.000 1.898 436 A HA 0.197 4.517 4.320 0.001 0.000 0.216 436 A C 2.330 180.054 177.584 0.233 0.000 1.181 436 A CA 1.283 53.463 52.037 0.238 0.000 0.620 436 A CB -0.848 18.230 19.000 0.130 0.000 0.819 436 A HN 0.536 nan 8.150 nan 0.000 0.442 437 L N -2.564 118.760 121.223 0.169 0.000 2.042 437 L HA -0.224 4.116 4.340 0.001 0.000 0.210 437 L C 2.533 179.480 176.870 0.127 0.000 1.076 437 L CA 1.777 56.688 54.840 0.119 0.000 0.749 437 L CB -0.606 41.507 42.059 0.090 0.000 0.893 437 L HN 0.736 nan 8.230 nan 0.000 0.432 438 W N 0.356 121.674 121.300 0.030 0.000 2.338 438 W HA -0.277 4.384 4.660 0.001 0.000 0.304 438 W C 2.347 178.838 176.519 -0.047 0.000 1.212 438 W CA 1.432 58.770 57.345 -0.010 0.000 1.264 438 W CB -0.330 29.124 29.460 -0.010 0.000 1.142 438 W HN -0.019 nan 8.180 nan 0.000 0.512 439 F N 1.027 121.002 119.950 0.042 0.000 2.234 439 F HA -0.129 4.398 4.527 0.001 0.000 0.299 439 F C 2.611 178.153 175.800 -0.430 0.000 1.087 439 F CA 1.908 59.787 58.000 -0.202 0.000 1.340 439 F CB -0.469 38.586 39.000 0.091 0.000 1.031 439 F HN -0.284 nan 8.300 nan 0.000 0.500 440 K N -0.050 120.269 120.400 -0.135 0.000 2.026 440 K HA -0.178 4.142 4.320 0.001 0.000 0.208 440 K C 2.043 178.465 176.600 -0.297 0.000 1.048 440 K CA 1.264 57.417 56.287 -0.223 0.000 0.929 440 K CB -0.187 32.255 32.500 -0.096 0.000 0.713 440 K HN 0.268 nan 8.250 nan 0.000 0.439 441 Q N 0.040 119.653 119.800 -0.311 0.000 2.124 441 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 441 Q C 2.009 177.726 176.000 -0.471 0.000 0.977 441 Q CA 0.961 56.567 55.803 -0.329 0.000 0.850 441 Q CB -0.185 28.383 28.738 -0.283 0.000 0.901 441 Q HN 0.364 nan 8.270 nan 0.000 0.429 442 M N 0.004 119.135 119.600 -0.782 0.000 2.099 442 M HA -0.112 4.368 4.480 0.001 0.000 0.262 442 M C 1.946 177.809 176.300 -0.728 0.000 1.067 442 M CA 1.440 56.194 55.300 -0.910 0.000 1.124 442 M CB -0.240 31.388 32.600 -1.620 0.000 1.353 442 M HN 0.187 nan 8.290 nan 0.000 0.410 443 M N -0.226 118.891 119.600 -0.805 0.000 2.229 443 M HA -0.087 4.393 4.480 0.001 0.000 0.264 443 M C 2.273 178.407 176.300 -0.276 0.000 1.063 443 M CA 1.459 56.362 55.300 -0.662 0.000 1.114 443 M CB -0.721 31.482 32.600 -0.663 0.000 1.387 443 M HN 0.372 nan 8.290 nan 0.000 0.420 444 A N 1.104 123.774 122.820 -0.250 0.000 1.851 444 A HA -0.147 4.173 4.320 0.001 0.000 0.216 444 A C 2.021 179.551 177.584 -0.090 0.000 1.195 444 A CA 1.506 53.462 52.037 -0.135 0.000 0.622 444 A CB -0.431 18.490 19.000 -0.131 0.000 0.831 444 A HN 0.329 nan 8.150 nan 0.000 0.444 445 K N 0.440 120.767 120.400 -0.120 0.000 2.555 445 K HA -0.057 4.263 4.320 0.001 0.000 0.193 445 K C 0.458 177.044 176.600 -0.023 0.000 1.032 445 K CA 0.446 56.692 56.287 -0.069 0.000 1.004 445 K CB -0.867 31.587 32.500 -0.077 0.000 0.804 445 K HN 0.643 nan 8.250 nan 0.000 0.496 446 N N 1.003 119.692 118.700 -0.018 0.000 2.701 446 N HA -0.227 4.514 4.740 0.001 0.000 0.252 446 N C 0.019 175.649 175.510 0.199 0.000 1.002 446 N CA 1.130 54.255 53.050 0.125 0.000 0.758 446 N CB -0.958 37.670 38.487 0.236 0.000 0.937 446 N HN 0.579 nan 8.380 nan 0.000 0.538 447 G N 0.283 109.131 108.800 0.079 0.000 4.112 447 G HA2 0.103 4.063 3.960 0.001 0.000 0.223 447 G HA3 0.103 4.063 3.960 0.001 0.000 0.223 447 G C 0.177 175.080 174.900 0.004 0.000 0.883 447 G CA 0.018 45.233 45.100 0.193 0.000 1.195 447 G HN 0.766 nan 8.290 nan 0.000 0.730 448 F N 0.000 119.899 119.950 -0.085 0.000 2.286 448 F HA 0.000 4.527 4.527 0.001 0.000 0.279 448 F CA 0.000 58.005 58.000 0.008 0.000 1.383 448 F CB 0.000 39.047 39.000 0.079 0.000 1.145 448 F HN 0.000 nan 8.300 nan 0.000 0.574