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 3bff_1_D DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.107 176.094 0.021 0.000 1.182 26 V CA 0.000 62.310 62.300 0.016 0.000 1.235 26 V CB 0.000 31.831 31.823 0.014 0.000 1.184 27 Q N 0.943 120.755 119.800 0.021 0.000 2.224 27 Q HA -0.163 4.176 4.340 -0.000 0.000 0.203 27 Q C 1.673 177.688 176.000 0.025 0.000 0.970 27 Q CA 1.722 57.541 55.803 0.025 0.000 0.865 27 Q CB 0.178 28.929 28.738 0.021 0.000 0.922 27 Q HN 0.785 nan 8.270 nan 0.000 0.445 28 Q N -0.145 119.665 119.800 0.018 0.000 2.123 28 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 28 Q C 2.217 178.223 176.000 0.010 0.000 0.966 28 Q CA 1.143 56.954 55.803 0.013 0.000 0.845 28 Q CB 0.087 28.830 28.738 0.008 0.000 0.907 28 Q HN 0.212 nan 8.270 nan 0.000 0.439 29 V N 1.149 121.070 119.914 0.012 0.000 2.295 29 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 29 V C 2.297 178.398 176.094 0.012 0.000 1.049 29 V CA 1.594 63.897 62.300 0.005 0.000 1.024 29 V CB -0.493 31.336 31.823 0.010 0.000 0.648 29 V HN 0.349 nan 8.190 nan 0.000 0.447 30 Q N 0.580 120.406 119.800 0.043 0.000 2.124 30 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 30 Q C 2.343 178.388 176.000 0.075 0.000 0.977 30 Q CA 2.056 57.912 55.803 0.089 0.000 0.850 30 Q CB -0.436 28.365 28.738 0.104 0.000 0.901 30 Q HN 0.855 nan 8.270 nan 0.000 0.429 31 K N 0.491 120.918 120.400 0.046 0.000 2.057 31 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 31 K C 1.874 178.478 176.600 0.007 0.000 1.049 31 K CA 1.204 57.512 56.287 0.036 0.000 0.931 31 K CB -0.174 32.341 32.500 0.025 0.000 0.714 31 K HN -0.016 nan 8.250 nan 0.000 0.440 32 K N 0.839 121.230 120.400 -0.016 0.000 2.097 32 K HA -0.003 4.316 4.320 -0.000 0.000 0.205 32 K C 2.227 178.770 176.600 -0.094 0.000 1.050 32 K CA 1.180 57.440 56.287 -0.044 0.000 0.938 32 K CB -0.151 32.323 32.500 -0.044 0.000 0.718 32 K HN 0.159 nan 8.250 nan 0.000 0.442 33 L N 0.439 121.578 121.223 -0.139 0.000 2.056 33 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 33 L C 2.607 179.243 176.870 -0.390 0.000 1.078 33 L CA 1.058 55.695 54.840 -0.339 0.000 0.749 33 L CB -0.588 41.181 42.059 -0.483 0.000 0.901 33 L HN 0.194 nan 8.230 nan 0.000 0.433 34 A N 0.090 122.831 122.820 -0.132 0.000 1.902 34 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 34 A C 2.510 180.110 177.584 0.027 0.000 1.181 34 A CA 1.771 53.852 52.037 0.075 0.000 0.623 34 A CB -0.662 18.453 19.000 0.192 0.000 0.818 34 A HN 0.410 nan 8.150 nan 0.000 0.443 35 A N -0.585 122.231 122.820 -0.006 0.000 1.930 35 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 35 A C 2.116 179.685 177.584 -0.025 0.000 1.175 35 A CA 1.676 53.711 52.037 -0.004 0.000 0.627 35 A CB -0.574 18.420 19.000 -0.010 0.000 0.815 35 A HN 0.703 nan 8.150 nan 0.000 0.443 36 L N 0.242 121.422 121.223 -0.072 0.000 2.017 36 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 36 L C 2.256 179.090 176.870 -0.059 0.000 1.073 36 L CA 2.775 57.560 54.840 -0.092 0.000 0.745 36 L CB -0.764 41.203 42.059 -0.152 0.000 0.894 36 L HN 0.608 nan 8.230 nan 0.000 0.432 37 E N -0.468 119.706 120.200 -0.043 0.000 2.051 37 E HA -0.308 4.041 4.350 -0.000 0.000 0.192 37 E C 2.299 178.975 176.600 0.127 0.000 0.991 37 E CA 1.493 57.947 56.400 0.090 0.000 0.799 37 E CB -0.173 29.625 29.700 0.164 0.000 0.748 37 E HN 0.525 nan 8.360 nan 0.000 0.449 38 K N 0.187 120.643 120.400 0.092 0.000 2.032 38 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 38 K C 2.326 178.969 176.600 0.072 0.000 1.048 38 K CA 1.947 58.285 56.287 0.086 0.000 0.927 38 K CB -0.087 32.452 32.500 0.066 0.000 0.712 38 K HN 0.011 nan 8.250 nan 0.000 0.441 39 Q N 0.390 120.217 119.800 0.046 0.000 2.224 39 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 39 Q C 1.820 177.851 176.000 0.051 0.000 0.970 39 Q CA 1.912 57.736 55.803 0.034 0.000 0.865 39 Q CB -0.044 28.698 28.738 0.006 0.000 0.922 39 Q HN 0.427 nan 8.270 nan 0.000 0.445 40 S N -1.815 113.927 115.700 0.071 0.000 2.428 40 S HA 0.081 4.551 4.470 -0.000 0.000 0.230 40 S C 1.647 176.386 174.600 0.232 0.000 1.014 40 S CA 0.776 59.051 58.200 0.126 0.000 0.957 40 S CB -0.368 62.885 63.200 0.089 0.000 0.784 40 S HN 0.689 nan 8.310 nan 0.000 0.499 41 G N 0.236 109.154 108.800 0.197 0.000 2.159 41 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.256 41 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.256 41 G C 0.390 175.395 174.900 0.175 0.000 0.977 41 G CA 0.221 45.418 45.100 0.162 0.000 0.652 41 G HN 1.165 nan 8.290 nan 0.000 0.531 42 G N -1.164 107.807 108.800 0.285 0.000 3.209 42 G HA2 0.708 4.667 3.960 -0.000 0.000 0.236 42 G HA3 0.708 4.667 3.960 -0.000 0.000 0.236 42 G C -0.470 174.524 174.900 0.157 0.000 1.329 42 G CA -0.337 44.811 45.100 0.079 0.000 1.015 42 G HN 0.569 nan 8.290 nan 0.000 0.571 43 R N -0.399 120.108 120.500 0.013 0.000 2.360 43 R HA 0.553 4.893 4.340 -0.000 0.000 0.318 43 R C -1.530 175.064 176.300 0.490 0.000 0.950 43 R CA -0.609 55.627 56.100 0.228 0.000 0.837 43 R CB 1.205 31.561 30.300 0.093 0.000 1.165 43 R HN 0.353 nan 8.270 nan 0.000 0.458 44 L N 3.517 125.099 121.223 0.599 0.000 2.295 44 L HA 0.700 5.039 4.340 -0.000 0.000 0.285 44 L C -0.598 176.585 176.870 0.521 0.000 1.035 44 L CA 0.011 55.187 54.840 0.560 0.000 0.806 44 L CB 1.969 44.224 42.059 0.327 0.000 1.214 44 L HN 0.728 nan 8.230 nan 0.000 0.426 45 G N 4.618 113.485 108.800 0.110 0.000 2.626 45 G HA2 0.624 4.584 3.960 -0.000 0.000 0.304 45 G HA3 0.624 4.584 3.960 -0.000 0.000 0.304 45 G C -1.788 173.045 174.900 -0.111 0.000 1.385 45 G CA -0.385 44.662 45.100 -0.088 0.000 0.957 45 G HN 0.536 nan 8.290 nan 0.000 0.504 46 V N 0.848 120.787 119.914 0.041 0.000 2.709 46 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 46 V C -0.083 176.000 176.094 -0.020 0.000 1.062 46 V CA -0.799 61.485 62.300 -0.027 0.000 0.901 46 V CB 1.820 33.648 31.823 0.008 0.000 1.003 46 V HN 1.222 nan 8.190 nan 0.000 0.425 47 A N 4.550 127.319 122.820 -0.085 0.000 2.446 47 A HA 0.823 5.143 4.320 -0.000 0.000 0.282 47 A C -1.552 175.986 177.584 -0.078 0.000 1.102 47 A CA -0.369 51.628 52.037 -0.065 0.000 0.737 47 A CB 1.278 20.228 19.000 -0.083 0.000 1.212 47 A HN 0.908 nan 8.150 nan 0.000 0.434 48 L N 3.641 124.833 121.223 -0.052 0.000 2.333 48 L HA 0.777 5.116 4.340 -0.000 0.000 0.280 48 L C -1.195 175.642 176.870 -0.056 0.000 1.004 48 L CA -0.345 54.460 54.840 -0.059 0.000 0.820 48 L CB 1.121 43.154 42.059 -0.043 0.000 1.247 48 L HN 0.588 nan 8.230 nan 0.000 0.416 49 I N 4.793 125.318 120.570 -0.074 0.000 2.389 49 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 49 I C -0.485 175.579 176.117 -0.089 0.000 0.999 49 I CA -0.608 60.649 61.300 -0.072 0.000 1.129 49 I CB 1.594 39.549 38.000 -0.074 0.000 1.288 49 I HN 0.585 nan 8.210 nan 0.000 0.444 50 N N 4.463 123.118 118.700 -0.075 0.000 2.462 50 N HA 0.088 4.827 4.740 -0.000 0.000 0.242 50 N C 0.997 176.458 175.510 -0.083 0.000 1.010 50 N CA -0.233 52.764 53.050 -0.087 0.000 0.939 50 N CB 1.274 39.722 38.487 -0.065 0.000 1.127 50 N HN 0.701 nan 8.380 nan 0.000 0.509 51 T N 0.453 114.945 114.554 -0.104 0.000 3.155 51 T HA 0.001 4.351 4.350 -0.000 0.000 0.264 51 T C 1.571 176.232 174.700 -0.065 0.000 1.160 51 T CA 0.757 62.806 62.100 -0.084 0.000 1.075 51 T CB -0.006 68.803 68.868 -0.098 0.000 0.921 51 T HN 0.370 nan 8.240 nan 0.000 0.533 52 A N 2.811 125.591 122.820 -0.067 0.000 1.898 52 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 52 A C 1.948 179.509 177.584 -0.037 0.000 1.181 52 A CA 1.486 53.492 52.037 -0.051 0.000 0.620 52 A CB -0.283 18.684 19.000 -0.054 0.000 0.819 52 A HN 0.729 nan 8.150 nan 0.000 0.442 53 D N -3.848 116.530 120.400 -0.037 0.000 2.539 53 D HA 0.087 4.727 4.640 -0.000 0.000 0.232 53 D C 0.146 176.430 176.300 -0.027 0.000 1.256 53 D CA 0.103 54.086 54.000 -0.027 0.000 0.810 53 D CB -1.473 39.314 40.800 -0.023 0.000 1.090 53 D HN 0.489 nan 8.370 nan 0.000 0.519 54 N N -0.018 118.662 118.700 -0.034 0.000 2.800 54 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 54 N C -0.532 174.961 175.510 -0.029 0.000 1.078 54 N CA 0.673 53.703 53.050 -0.033 0.000 0.804 54 N CB -0.965 37.506 38.487 -0.026 0.000 1.135 54 N HN 0.473 nan 8.380 nan 0.000 0.565 55 S N 0.077 115.760 115.700 -0.028 0.000 2.593 55 S HA 0.372 4.842 4.470 -0.000 0.000 0.269 55 S C -0.027 174.558 174.600 -0.024 0.000 1.334 55 S CA -0.220 57.967 58.200 -0.021 0.000 1.015 55 S CB 1.802 64.991 63.200 -0.018 0.000 0.912 55 S HN 0.220 nan 8.310 nan 0.000 0.541 56 Q N 0.313 120.103 119.800 -0.016 0.000 2.423 56 Q HA 0.743 5.083 4.340 -0.000 0.000 0.278 56 Q C -1.159 174.838 176.000 -0.004 0.000 1.097 56 Q CA -1.027 54.767 55.803 -0.016 0.000 0.809 56 Q CB 2.254 30.984 28.738 -0.013 0.000 1.391 56 Q HN 0.553 nan 8.270 nan 0.000 0.428 60 Y N 2.567 122.879 120.300 0.019 0.000 2.307 60 Y HA 0.423 4.973 4.550 -0.000 0.000 0.323 60 Y C 0.392 176.343 175.900 0.086 0.000 1.100 60 Y CA -0.564 57.564 58.100 0.046 0.000 1.140 60 Y CB 1.272 39.755 38.460 0.039 0.000 1.159 60 Y HN 0.620 nan 8.280 nan 0.000 0.436 61 R N 2.715 123.128 120.500 -0.146 0.000 3.741 61 R HA -0.288 4.051 4.340 -0.000 0.000 0.292 61 R C 1.086 177.489 176.300 0.172 0.000 1.176 61 R CA 0.742 56.860 56.100 0.030 0.000 0.794 61 R CB -1.519 28.893 30.300 0.186 0.000 1.213 61 R HN 0.698 nan 8.270 nan 0.000 0.494 62 A N 0.370 123.250 122.820 0.099 0.000 2.131 62 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 62 A C 1.426 179.075 177.584 0.109 0.000 1.158 62 A CA 1.578 53.671 52.037 0.093 0.000 0.665 62 A CB 0.006 19.034 19.000 0.047 0.000 0.795 62 A HN 0.332 nan 8.150 nan 0.000 0.460 63 D N -0.381 120.077 120.400 0.097 0.000 2.369 63 D HA 0.094 4.733 4.640 -0.000 0.000 0.211 63 D C 0.056 176.416 176.300 0.099 0.000 1.077 63 D CA 0.043 54.093 54.000 0.083 0.000 0.842 63 D CB 0.241 41.065 40.800 0.041 0.000 0.947 63 D HN 0.585 nan 8.370 nan 0.000 0.509 64 E N 1.010 121.302 120.200 0.154 0.000 2.343 64 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 64 E C 0.192 176.887 176.600 0.158 0.000 1.047 64 E CA -0.357 56.098 56.400 0.091 0.000 0.874 64 E CB 1.590 31.308 29.700 0.030 0.000 1.033 64 E HN -0.124 nan 8.360 nan 0.000 0.409 65 R N 1.737 122.227 120.500 -0.016 0.000 2.357 65 R HA 0.375 4.715 4.340 -0.000 0.000 0.296 65 R C -0.850 175.364 176.300 -0.144 0.000 1.052 65 R CA -0.082 56.034 56.100 0.026 0.000 0.988 65 R CB 0.533 30.809 30.300 -0.041 0.000 1.025 65 R HN 0.312 nan 8.270 nan 0.000 0.469 66 F N 0.103 120.038 119.950 -0.026 0.000 2.576 66 F HA 0.417 4.944 4.527 -0.000 0.000 0.313 66 F C 0.126 175.782 175.800 -0.239 0.000 1.078 66 F CA -1.065 56.864 58.000 -0.120 0.000 0.921 66 F CB 1.652 40.587 39.000 -0.109 0.000 1.232 66 F HN 0.498 nan 8.300 nan 0.000 0.459 67 A N 3.336 126.113 122.820 -0.072 0.000 2.492 67 A HA 0.315 4.634 4.320 -0.000 0.000 0.254 67 A C 0.824 178.243 177.584 -0.274 0.000 1.091 67 A CA -0.146 51.806 52.037 -0.142 0.000 0.768 67 A CB 0.170 19.108 19.000 -0.104 0.000 1.028 67 A HN 0.961 nan 8.150 nan 0.000 0.498 68 M N 1.447 120.893 119.600 -0.257 0.000 2.288 68 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 68 M C 1.245 177.446 176.300 -0.166 0.000 1.072 68 M CA 0.674 55.804 55.300 -0.283 0.000 1.132 68 M CB -0.815 31.727 32.600 -0.097 0.000 1.386 68 M HN 0.875 nan 8.290 nan 0.000 0.432 69 c N -0.691 117.844 118.600 -0.108 0.000 0.168 69 c HA -0.282 4.288 4.570 -0.000 0.000 0.017 69 c C 2.297 176.373 174.090 -0.023 0.000 0.171 69 c CA 0.807 57.101 56.329 -0.059 0.000 0.499 69 c CB -1.790 40.677 42.510 -0.073 0.000 3.212 69 c HN 0.596 nan 8.230 nan 0.000 1.118 70 S N 0.880 116.565 115.700 -0.025 0.000 2.465 70 S HA -0.152 4.318 4.470 -0.000 0.000 0.241 70 S C 1.552 176.179 174.600 0.046 0.000 1.000 70 S CA 1.938 60.144 58.200 0.010 0.000 0.964 70 S CB -0.558 62.637 63.200 -0.009 0.000 0.763 70 S HN 1.023 nan 8.310 nan 0.000 0.512 71 T N 0.677 115.267 114.554 0.060 0.000 3.051 71 T HA -0.053 4.296 4.350 -0.000 0.000 0.269 71 T C 1.774 176.579 174.700 0.175 0.000 1.127 71 T CA 1.100 63.278 62.100 0.130 0.000 1.107 71 T CB -0.560 68.443 68.868 0.224 0.000 0.898 71 T HN 0.496 nan 8.240 nan 0.000 0.517 72 S N 1.244 117.039 115.700 0.158 0.000 2.515 72 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 72 S C 1.810 176.546 174.600 0.226 0.000 0.987 72 S CA 0.174 58.525 58.200 0.253 0.000 0.936 72 S CB -0.406 62.892 63.200 0.162 0.000 0.766 72 S HN 0.583 nan 8.310 nan 0.000 0.528 73 K N 0.885 121.368 120.400 0.139 0.000 2.283 73 K HA 0.055 4.374 4.320 -0.000 0.000 0.202 73 K C 1.799 178.454 176.600 0.092 0.000 1.048 73 K CA 0.981 57.326 56.287 0.096 0.000 0.948 73 K CB -0.338 32.195 32.500 0.056 0.000 0.742 73 K HN 0.272 nan 8.250 nan 0.000 0.458 74 V N 1.064 121.050 119.914 0.121 0.000 2.307 74 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 74 V C 2.230 178.392 176.094 0.113 0.000 1.045 74 V CA 1.621 63.992 62.300 0.118 0.000 1.024 74 V CB -0.299 31.601 31.823 0.128 0.000 0.651 74 V HN 0.323 nan 8.190 nan 0.000 0.449 75 M N 0.305 119.975 119.600 0.117 0.000 2.159 75 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 75 M C 2.064 178.394 176.300 0.051 0.000 1.063 75 M CA 2.099 57.427 55.300 0.046 0.000 1.110 75 M CB -0.805 31.644 32.600 -0.252 0.000 1.374 75 M HN 0.373 nan 8.290 nan 0.000 0.411 76 T N 0.374 114.977 114.554 0.081 0.000 2.708 76 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 76 T C 1.825 176.511 174.700 -0.023 0.000 1.037 76 T CA 1.596 63.723 62.100 0.044 0.000 1.146 76 T CB -0.715 68.201 68.868 0.078 0.000 0.865 76 T HN 0.543 nan 8.240 nan 0.000 0.435 77 A N 1.404 124.226 122.820 0.003 0.000 1.933 77 A HA 0.208 4.527 4.320 -0.000 0.000 0.218 77 A C 2.617 180.211 177.584 0.016 0.000 1.175 77 A CA 1.700 53.741 52.037 0.005 0.000 0.628 77 A CB -1.009 18.004 19.000 0.021 0.000 0.814 77 A HN 0.503 nan 8.150 nan 0.000 0.444 78 A N -0.199 122.615 122.820 -0.009 0.000 1.969 78 A HA 0.204 4.523 4.320 -0.000 0.000 0.218 78 A C 2.428 179.696 177.584 -0.527 0.000 1.169 78 A CA 1.826 53.817 52.037 -0.076 0.000 0.635 78 A CB -0.815 18.255 19.000 0.118 0.000 0.810 78 A HN 0.982 nan 8.150 nan 0.000 0.445 79 A N -0.491 121.884 122.820 -0.741 0.000 1.898 79 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 79 A C 2.199 179.487 177.584 -0.493 0.000 1.181 79 A CA 1.710 53.087 52.037 -1.100 0.000 0.620 79 A CB -0.818 17.830 19.000 -0.586 0.000 0.819 79 A HN 0.365 nan 8.150 nan 0.000 0.442 80 V N 0.073 119.848 119.914 -0.231 0.000 2.358 80 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 80 V C 2.549 178.602 176.094 -0.068 0.000 1.047 80 V CA 1.874 64.124 62.300 -0.083 0.000 1.035 80 V CB -0.786 31.022 31.823 -0.025 0.000 0.658 80 V HN 0.561 nan 8.190 nan 0.000 0.452 81 L N 0.023 121.216 121.223 -0.049 0.000 2.046 81 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 81 L C 2.634 179.480 176.870 -0.040 0.000 1.077 81 L CA 1.738 56.573 54.840 -0.008 0.000 0.747 81 L CB -0.588 41.487 42.059 0.027 0.000 0.896 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 K N 0.546 120.873 120.400 -0.122 0.000 2.032 82 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 82 K C 2.027 178.630 176.600 0.005 0.000 1.048 82 K CA 1.708 57.968 56.287 -0.045 0.000 0.927 82 K CB -0.298 32.138 32.500 -0.105 0.000 0.712 82 K HN 0.314 nan 8.250 nan 0.000 0.441 83 Q N -0.002 119.773 119.800 -0.042 0.000 2.096 83 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 83 Q C 1.973 178.031 176.000 0.096 0.000 0.982 83 Q CA 1.901 57.696 55.803 -0.012 0.000 0.850 83 Q CB -0.281 28.367 28.738 -0.150 0.000 0.901 83 Q HN 0.593 nan 8.270 nan 0.000 0.422 84 S N 0.276 116.007 115.700 0.051 0.000 2.500 84 S HA -0.147 4.323 4.470 -0.000 0.000 0.239 84 S C 1.439 176.086 174.600 0.078 0.000 0.989 84 S CA 0.896 59.139 58.200 0.071 0.000 0.951 84 S CB -0.087 63.132 63.200 0.032 0.000 0.759 84 S HN 0.330 nan 8.310 nan 0.000 0.523 85 E N 0.900 121.148 120.200 0.080 0.000 2.152 85 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 85 E C 2.054 178.697 176.600 0.072 0.000 0.983 85 E CA 1.557 57.996 56.400 0.065 0.000 0.818 85 E CB -0.038 29.700 29.700 0.064 0.000 0.758 85 E HN 0.943 nan 8.360 nan 0.000 0.467 86 T N -2.933 111.696 114.554 0.126 0.000 2.978 86 T HA 0.041 4.391 4.350 -0.000 0.000 0.248 86 T C 0.474 175.161 174.700 -0.022 0.000 1.018 86 T CA -0.194 61.938 62.100 0.054 0.000 1.026 86 T CB -0.062 68.831 68.868 0.041 0.000 1.032 86 T HN -0.018 nan 8.240 nan 0.000 0.485 87 H N 2.663 121.746 119.070 0.022 0.000 2.821 87 H HA 0.566 5.122 4.556 -0.000 0.000 0.262 87 H C -0.646 174.693 175.328 0.019 0.000 1.402 87 H CA -1.458 54.605 56.048 0.025 0.000 1.293 87 H CB -0.166 29.620 29.762 0.039 0.000 1.533 87 H HN 0.311 nan 8.280 nan 0.000 0.528 88 D N 1.488 121.934 120.400 0.077 0.000 2.533 88 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 88 D C 1.378 177.711 176.300 0.055 0.000 1.137 88 D CA 1.768 55.798 54.000 0.050 0.000 0.867 88 D CB 0.373 41.186 40.800 0.021 0.000 1.170 88 D HN 0.805 nan 8.370 nan 0.000 0.474 89 G N 3.418 112.243 108.800 0.041 0.000 2.155 89 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 89 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 89 G C 1.084 176.004 174.900 0.034 0.000 0.983 89 G CA 0.407 45.526 45.100 0.032 0.000 0.676 89 G HN 0.656 nan 8.290 nan 0.000 0.528 90 I N -0.066 120.534 120.570 0.050 0.000 2.454 90 I HA -0.026 4.143 4.170 -0.000 0.000 0.254 90 I C 2.524 178.625 176.117 -0.026 0.000 1.156 90 I CA 1.182 62.499 61.300 0.029 0.000 1.433 90 I CB -0.040 37.992 38.000 0.053 0.000 1.082 90 I HN 0.365 nan 8.210 nan 0.000 0.432 91 L N 0.051 121.270 121.223 -0.005 0.000 2.362 91 L HA -0.187 4.153 4.340 -0.000 0.000 0.219 91 L C 1.800 178.665 176.870 -0.008 0.000 1.134 91 L CA 0.793 55.632 54.840 -0.002 0.000 0.807 91 L CB -0.345 41.741 42.059 0.045 0.000 0.927 91 L HN 0.294 nan 8.230 nan 0.000 0.447 92 Q N -0.724 119.073 119.800 -0.005 0.000 2.319 92 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 92 Q C 0.439 176.429 176.000 -0.017 0.000 0.896 92 Q CA 0.034 55.834 55.803 -0.004 0.000 0.942 92 Q CB 0.215 28.958 28.738 0.007 0.000 1.083 92 Q HN 0.352 nan 8.270 nan 0.000 0.510 93 Q N 0.936 120.715 119.800 -0.035 0.000 2.364 93 Q HA 0.067 4.406 4.340 -0.000 0.000 0.267 93 Q C -0.693 175.277 176.000 -0.051 0.000 0.999 93 Q CA 0.377 56.159 55.803 -0.036 0.000 0.886 93 Q CB 0.635 29.342 28.738 -0.052 0.000 1.243 93 Q HN -0.032 nan 8.270 nan 0.000 0.415 94 K N 3.277 123.660 120.400 -0.028 0.000 2.166 94 K HA 0.541 4.860 4.320 -0.000 0.000 0.245 94 K C -0.725 175.861 176.600 -0.024 0.000 0.967 94 K CA -0.550 55.720 56.287 -0.029 0.000 0.863 94 K CB 1.485 33.980 32.500 -0.010 0.000 1.107 94 K HN 0.609 nan 8.250 nan 0.000 0.436 95 M N 1.169 120.751 119.600 -0.030 0.000 2.326 95 M HA 0.209 4.688 4.480 -0.000 0.000 0.292 95 M C -0.857 175.437 176.300 -0.011 0.000 1.081 95 M CA -0.689 54.601 55.300 -0.017 0.000 0.919 95 M CB 2.487 35.071 32.600 -0.027 0.000 1.634 95 M HN 0.505 nan 8.290 nan 0.000 0.451 96 T N 3.917 118.472 114.554 0.002 0.000 2.884 96 T HA 0.366 4.716 4.350 -0.000 0.000 0.298 96 T C -0.030 174.674 174.700 0.007 0.000 0.998 96 T CA -0.171 61.935 62.100 0.009 0.000 1.124 96 T CB 0.359 69.234 68.868 0.012 0.000 0.931 96 T HN 0.303 nan 8.240 nan 0.000 0.531 97 I N 4.002 124.582 120.570 0.017 0.000 2.307 97 I HA 0.329 4.498 4.170 -0.000 0.000 0.289 97 I C 0.479 176.606 176.117 0.016 0.000 1.021 97 I CA -0.605 60.703 61.300 0.015 0.000 1.224 97 I CB 0.721 38.740 38.000 0.033 0.000 1.376 97 I HN 0.494 nan 8.210 nan 0.000 0.470 98 K N 4.593 124.998 120.400 0.009 0.000 2.110 98 K HA 0.266 4.586 4.320 -0.000 0.000 0.263 98 K C 1.022 177.624 176.600 0.004 0.000 0.975 98 K CA -0.634 55.657 56.287 0.007 0.000 0.895 98 K CB 2.061 34.565 32.500 0.006 0.000 1.060 98 K HN 0.351 nan 8.250 nan 0.000 0.448 99 K N 1.728 122.129 120.400 0.002 0.000 2.152 99 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 99 K C 1.566 178.167 176.600 0.002 0.000 1.048 99 K CA 1.643 57.929 56.287 -0.001 0.000 0.933 99 K CB -0.052 32.447 32.500 -0.002 0.000 0.721 99 K HN 0.711 nan 8.250 nan 0.000 0.447 100 A N 0.944 123.766 122.820 0.004 0.000 2.121 100 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 100 A C 1.253 178.841 177.584 0.007 0.000 1.154 100 A CA 1.517 53.557 52.037 0.006 0.000 0.679 100 A CB -0.181 18.823 19.000 0.007 0.000 0.795 100 A HN 0.351 nan 8.150 nan 0.000 0.458 101 D N -0.131 120.272 120.400 0.005 0.000 2.277 101 D HA 0.066 4.705 4.640 -0.000 0.000 0.208 101 D C 0.688 176.991 176.300 0.005 0.000 0.962 101 D CA 0.164 54.167 54.000 0.006 0.000 0.865 101 D CB -0.173 40.628 40.800 0.002 0.000 0.939 101 D HN 0.401 nan 8.370 nan 0.000 0.510 102 L N 1.320 122.544 121.223 0.002 0.000 2.514 102 L HA 0.011 4.351 4.340 -0.000 0.000 0.280 102 L C 1.597 178.477 176.870 0.017 0.000 1.223 102 L CA 0.236 55.076 54.840 0.000 0.000 0.864 102 L CB 0.364 42.419 42.059 -0.006 0.000 1.118 102 L HN 0.082 nan 8.230 nan 0.000 0.494 103 T N -1.912 112.658 114.554 0.027 0.000 2.664 103 T HA 0.172 4.522 4.350 -0.000 0.000 0.232 103 T C 0.966 175.716 174.700 0.082 0.000 0.958 103 T CA -0.174 61.960 62.100 0.055 0.000 1.095 103 T CB 0.350 69.260 68.868 0.071 0.000 1.938 103 T HN 0.644 nan 8.240 nan 0.000 0.536 104 N N -0.721 118.057 118.700 0.129 0.000 2.424 104 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 104 N C 0.109 175.809 175.510 0.316 0.000 1.060 104 N CA -0.021 53.135 53.050 0.178 0.000 0.901 104 N CB 0.368 38.951 38.487 0.161 0.000 0.979 104 N HN 0.772 nan 8.380 nan 0.000 0.451 105 W N 1.468 122.788 121.300 0.035 0.000 2.664 105 W HA 0.347 5.007 4.660 -0.000 0.000 0.314 105 W C -1.790 174.745 176.519 0.027 0.000 1.010 105 W CA -0.606 56.761 57.345 0.037 0.000 1.306 105 W CB 0.702 30.189 29.460 0.044 0.000 1.254 105 W HN -0.083 nan 8.180 nan 0.000 0.404 106 N N 6.783 125.200 118.700 -0.471 0.000 2.679 106 N HA 0.157 4.896 4.740 -0.000 0.000 0.302 106 N C -1.733 173.453 175.510 -0.541 0.000 1.941 106 N CA -1.152 51.649 53.050 -0.414 0.000 0.875 106 N CB 1.016 39.391 38.487 -0.187 0.000 1.278 106 N HN 0.117 nan 8.380 nan 0.000 0.490 107 P HA -0.207 nan 4.420 nan 0.000 0.216 107 P C 0.938 177.990 177.300 -0.413 0.000 1.153 107 P CA 1.197 63.897 63.100 -0.667 0.000 0.858 107 P CB 0.551 31.852 31.700 -0.666 0.000 0.789 108 V N 0.105 119.805 119.914 -0.356 0.000 2.521 108 V HA -0.100 4.020 4.120 -0.000 0.000 0.239 108 V C 2.936 178.986 176.094 -0.072 0.000 1.053 108 V CA 2.199 64.355 62.300 -0.240 0.000 1.073 108 V CB -1.813 29.844 31.823 -0.277 0.000 0.746 108 V HN 0.195 nan 8.190 nan 0.000 0.476 109 T N 0.725 115.209 114.554 -0.117 0.000 2.778 109 T HA -0.299 4.051 4.350 -0.000 0.000 0.269 109 T C 1.636 176.343 174.700 0.012 0.000 1.050 109 T CA 1.952 64.027 62.100 -0.042 0.000 1.137 109 T CB -0.614 68.204 68.868 -0.083 0.000 0.860 109 T HN 0.788 nan 8.240 nan 0.000 0.468 110 E N 1.693 121.858 120.200 -0.058 0.000 2.204 110 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 110 E C 2.012 178.590 176.600 -0.036 0.000 0.990 110 E CA 0.942 57.309 56.400 -0.054 0.000 0.821 110 E CB -0.352 29.290 29.700 -0.097 0.000 0.750 110 E HN 0.528 nan 8.360 nan 0.000 0.477 111 K N -0.360 120.030 120.400 -0.016 0.000 2.366 111 K HA -0.038 4.282 4.320 -0.000 0.000 0.198 111 K C 0.433 176.922 176.600 -0.185 0.000 1.044 111 K CA 0.698 56.929 56.287 -0.093 0.000 0.973 111 K CB 0.097 32.529 32.500 -0.113 0.000 0.767 111 K HN 0.220 nan 8.250 nan 0.000 0.475 112 Y N 0.494 120.744 120.300 -0.084 0.000 2.607 112 Y HA 0.120 4.670 4.550 -0.000 0.000 0.266 112 Y C 0.206 176.074 175.900 -0.053 0.000 1.178 112 Y CA -0.712 57.349 58.100 -0.065 0.000 1.226 112 Y CB 0.275 38.694 38.460 -0.068 0.000 1.144 112 Y HN -0.296 nan 8.280 nan 0.000 0.528 113 V N 0.689 120.627 119.914 0.040 0.000 2.673 113 V HA 0.187 4.307 4.120 -0.000 0.000 0.303 113 V C 1.350 177.448 176.094 0.006 0.000 1.046 113 V CA 1.246 63.557 62.300 0.018 0.000 1.126 113 V CB 0.312 32.131 31.823 -0.006 0.000 0.934 113 V HN 0.732 nan 8.190 nan 0.000 0.487 114 G N 3.235 112.043 108.800 0.012 0.000 2.162 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 114 G C 0.108 175.016 174.900 0.013 0.000 0.976 114 G CA 0.534 45.638 45.100 0.006 0.000 0.655 114 G HN 0.790 nan 8.290 nan 0.000 0.533 115 N N -0.484 118.240 118.700 0.039 0.000 3.091 115 N HA 0.779 5.519 4.740 -0.000 0.000 0.329 115 N C 0.148 175.709 175.510 0.085 0.000 1.430 115 N CA 0.409 53.497 53.050 0.063 0.000 0.755 115 N CB 1.415 39.949 38.487 0.079 0.000 1.626 115 N HN 0.504 nan 8.380 nan 0.000 0.614 116 T N -1.767 112.848 114.554 0.102 0.000 2.924 116 T HA 0.759 5.109 4.350 -0.000 0.000 0.291 116 T C -0.364 174.364 174.700 0.047 0.000 1.045 116 T CA -0.762 61.373 62.100 0.058 0.000 1.015 116 T CB 1.250 70.136 68.868 0.031 0.000 1.103 116 T HN 0.373 nan 8.240 nan 0.000 0.496 117 M N 2.079 121.650 119.600 -0.048 0.000 2.386 117 M HA 0.409 4.888 4.480 -0.000 0.000 0.293 117 M C 0.083 176.317 176.300 -0.111 0.000 1.120 117 M CA -0.824 54.386 55.300 -0.151 0.000 0.909 117 M CB 2.909 35.330 32.600 -0.299 0.000 1.661 117 M HN 1.016 nan 8.290 nan 0.000 0.452 118 T N -0.848 113.647 114.554 -0.099 0.000 2.828 118 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 118 T C 1.113 175.750 174.700 -0.106 0.000 1.019 118 T CA -0.759 61.295 62.100 -0.077 0.000 1.031 118 T CB 0.766 69.610 68.868 -0.039 0.000 1.001 118 T HN 0.663 nan 8.240 nan 0.000 0.531 119 L N 0.858 122.012 121.223 -0.115 0.000 2.131 119 L HA -0.045 4.294 4.340 -0.000 0.000 0.210 119 L C 3.125 179.944 176.870 -0.085 0.000 1.092 119 L CA 1.482 56.234 54.840 -0.146 0.000 0.759 119 L CB -0.994 40.932 42.059 -0.222 0.000 0.903 119 L HN 0.952 nan 8.230 nan 0.000 0.435 120 A N 0.084 122.906 122.820 0.003 0.000 1.898 120 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 120 A C 2.162 179.751 177.584 0.008 0.000 1.181 120 A CA 1.496 53.621 52.037 0.148 0.000 0.620 120 A CB -0.339 18.785 19.000 0.208 0.000 0.819 120 A HN 0.446 nan 8.150 nan 0.000 0.442 121 E N -0.170 119.993 120.200 -0.061 0.000 2.106 121 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 121 E C 1.901 178.360 176.600 -0.234 0.000 0.984 121 E CA 0.968 57.283 56.400 -0.142 0.000 0.806 121 E CB -0.261 29.326 29.700 -0.188 0.000 0.750 121 E HN 0.605 nan 8.360 nan 0.000 0.458 122 L N 0.660 121.746 121.223 -0.227 0.000 2.093 122 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 122 L C 2.478 179.179 176.870 -0.282 0.000 1.085 122 L CA 0.723 55.425 54.840 -0.230 0.000 0.755 122 L CB -0.172 41.778 42.059 -0.181 0.000 0.904 122 L HN 0.046 nan 8.230 nan 0.000 0.435 123 S N -0.088 115.382 115.700 -0.383 0.000 2.368 123 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 123 S C 2.203 176.271 174.600 -0.886 0.000 1.029 123 S CA 1.168 58.986 58.200 -0.637 0.000 0.988 123 S CB -0.247 62.419 63.200 -0.890 0.000 0.838 123 S HN 0.489 nan 8.310 nan 0.000 0.462 124 A N 1.560 123.826 122.820 -0.924 0.000 1.902 124 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 124 A C 2.336 179.744 177.584 -0.293 0.000 1.181 124 A CA 1.686 53.270 52.037 -0.755 0.000 0.623 124 A CB -1.037 17.757 19.000 -0.344 0.000 0.818 124 A HN 0.506 nan 8.150 nan 0.000 0.443 125 A N -1.029 121.669 122.820 -0.202 0.000 1.898 125 A HA -0.064 4.255 4.320 -0.000 0.000 0.216 125 A C 2.307 179.875 177.584 -0.025 0.000 1.181 125 A CA 2.251 54.257 52.037 -0.052 0.000 0.620 125 A CB -1.223 17.689 19.000 -0.147 0.000 0.819 125 A HN 0.423 nan 8.150 nan 0.000 0.442 126 T N 0.429 114.909 114.554 -0.123 0.000 2.708 126 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 126 T C 1.812 176.482 174.700 -0.050 0.000 1.037 126 T CA 1.570 63.626 62.100 -0.073 0.000 1.146 126 T CB -0.335 68.465 68.868 -0.113 0.000 0.865 126 T HN 0.359 nan 8.240 nan 0.000 0.435 127 L N 0.389 121.530 121.223 -0.137 0.000 2.131 127 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 127 L C 2.719 179.555 176.870 -0.057 0.000 1.087 127 L CA 1.155 55.942 54.840 -0.088 0.000 0.767 127 L CB -0.399 41.581 42.059 -0.133 0.000 0.917 127 L HN 0.276 nan 8.230 nan 0.000 0.441 128 Q N -1.658 118.093 119.800 -0.082 0.000 2.376 128 Q HA -0.018 4.322 4.340 -0.000 0.000 0.206 128 Q C 0.773 176.555 176.000 -0.363 0.000 0.921 128 Q CA 0.836 56.531 55.803 -0.180 0.000 0.911 128 Q CB 0.438 29.067 28.738 -0.182 0.000 1.032 128 Q HN 0.502 nan 8.270 nan 0.000 0.510 129 Y N -1.284 119.035 120.300 0.032 0.000 2.563 129 Y HA 0.245 4.795 4.550 -0.000 0.000 0.250 129 Y C 0.612 176.647 175.900 0.225 0.000 1.126 129 Y CA -0.285 57.880 58.100 0.108 0.000 1.231 129 Y CB 1.268 39.752 38.460 0.040 0.000 1.288 129 Y HN -0.170 nan 8.280 nan 0.000 0.537 130 S N 1.656 117.502 115.700 0.244 0.000 3.641 130 S HA -0.222 4.248 4.470 -0.000 0.000 0.346 130 S C -0.149 174.662 174.600 0.351 0.000 1.074 130 S CA 0.598 58.945 58.200 0.243 0.000 1.026 130 S CB -1.250 62.075 63.200 0.208 0.000 0.908 130 S HN 0.572 nan 8.310 nan 0.000 0.479 131 D N 0.816 121.327 120.400 0.186 0.000 2.412 131 D HA 0.094 4.733 4.640 -0.000 0.000 0.257 131 D C 1.274 177.620 176.300 0.077 0.000 1.217 131 D CA -0.079 53.943 54.000 0.036 0.000 0.897 131 D CB 0.382 41.134 40.800 -0.079 0.000 1.132 131 D HN 0.380 nan 8.370 nan 0.000 0.493 132 N N 2.143 120.920 118.700 0.128 0.000 2.216 132 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 132 N C 1.526 177.063 175.510 0.045 0.000 1.017 132 N CA 0.902 54.020 53.050 0.113 0.000 0.861 132 N CB -0.045 38.540 38.487 0.163 0.000 0.986 132 N HN 0.425 nan 8.380 nan 0.000 0.428 133 T N 0.736 115.294 114.554 0.006 0.000 2.777 133 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 133 T C 1.942 176.626 174.700 -0.027 0.000 1.040 133 T CA 1.200 63.293 62.100 -0.012 0.000 1.141 133 T CB -0.263 68.586 68.868 -0.032 0.000 0.868 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.609 124.399 122.820 -0.051 0.000 1.902 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 134 A C 2.247 179.802 177.584 -0.049 0.000 1.181 134 A CA 2.015 54.008 52.037 -0.074 0.000 0.623 134 A CB -0.700 18.236 19.000 -0.106 0.000 0.818 134 A HN 0.446 nan 8.150 nan 0.000 0.443 135 M N 0.575 120.164 119.600 -0.019 0.000 2.080 135 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 135 M C 1.365 177.672 176.300 0.011 0.000 1.068 135 M CA 2.103 57.404 55.300 0.001 0.000 1.109 135 M CB -0.821 31.797 32.600 0.031 0.000 1.342 135 M HN 0.366 nan 8.290 nan 0.000 0.405 136 N N 0.201 118.909 118.700 0.015 0.000 2.223 136 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 136 N C 1.529 177.048 175.510 0.015 0.000 1.016 136 N CA 0.991 54.053 53.050 0.019 0.000 0.863 136 N CB -0.284 38.215 38.487 0.020 0.000 0.983 136 N HN 0.372 nan 8.380 nan 0.000 0.429 137 K N 0.857 121.257 120.400 -0.000 0.000 2.057 137 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 137 K C 2.097 178.710 176.600 0.023 0.000 1.050 137 K CA 0.431 56.719 56.287 0.001 0.000 0.935 137 K CB -0.466 32.016 32.500 -0.030 0.000 0.715 137 K HN 0.261 nan 8.250 nan 0.000 0.439 138 L N 0.652 121.879 121.223 0.006 0.000 2.056 138 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 138 L C 2.460 179.371 176.870 0.067 0.000 1.078 138 L CA 0.937 55.795 54.840 0.029 0.000 0.749 138 L CB -0.551 41.501 42.059 -0.012 0.000 0.901 138 L HN 0.086 nan 8.230 nan 0.000 0.433 139 L N -0.215 121.034 121.223 0.044 0.000 2.046 139 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 139 L C 2.919 179.810 176.870 0.035 0.000 1.077 139 L CA 1.183 56.048 54.840 0.043 0.000 0.747 139 L CB -0.755 41.328 42.059 0.041 0.000 0.896 139 L HN 0.240 nan 8.230 nan 0.000 0.432 140 A N -0.442 122.401 122.820 0.039 0.000 1.902 140 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 140 A C 2.120 179.721 177.584 0.028 0.000 1.181 140 A CA 2.003 54.057 52.037 0.029 0.000 0.623 140 A CB -0.839 18.180 19.000 0.032 0.000 0.818 140 A HN 0.555 nan 8.150 nan 0.000 0.443 141 H N -0.094 118.963 119.070 -0.022 0.000 2.353 141 H HA 0.026 4.582 4.556 -0.000 0.000 0.300 141 H C 1.570 176.877 175.328 -0.036 0.000 1.090 141 H CA 1.914 57.943 56.048 -0.032 0.000 1.327 141 H CB -0.274 29.463 29.762 -0.043 0.000 1.383 141 H HN 0.357 nan 8.280 nan 0.000 0.508 142 L N -0.952 120.194 121.223 -0.129 0.000 2.376 142 L HA 0.109 4.448 4.340 -0.000 0.000 0.219 142 L C 1.741 178.540 176.870 -0.118 0.000 1.133 142 L CA 0.747 55.493 54.840 -0.157 0.000 0.816 142 L CB -0.007 42.034 42.059 -0.031 0.000 0.933 142 L HN 0.707 nan 8.230 nan 0.000 0.449 143 G N -0.634 108.117 108.800 -0.082 0.000 2.144 143 G HA2 0.014 3.974 3.960 -0.000 0.000 0.218 143 G HA3 0.014 3.974 3.960 -0.000 0.000 0.218 143 G C 0.477 175.370 174.900 -0.011 0.000 0.988 143 G CA -0.180 44.891 45.100 -0.049 0.000 0.659 143 G HN 0.862 nan 8.290 nan 0.000 0.522 144 G N -1.635 107.168 108.800 0.004 0.000 2.459 144 G HA2 0.364 4.324 3.960 -0.000 0.000 0.685 144 G HA3 0.364 4.324 3.960 -0.000 0.000 0.685 144 G C -1.212 173.716 174.900 0.046 0.000 1.303 144 G CA 0.134 45.249 45.100 0.024 0.000 0.907 144 G HN 0.395 nan 8.290 nan 0.000 0.632 145 P HA -0.083 nan 4.420 nan 0.000 0.216 145 P C 2.121 179.485 177.300 0.106 0.000 1.150 145 P CA 2.352 65.502 63.100 0.085 0.000 0.843 145 P CB -0.040 31.697 31.700 0.061 0.000 0.787 146 G N -0.455 108.391 108.800 0.077 0.000 2.450 146 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.220 146 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.220 146 G C 1.514 176.471 174.900 0.096 0.000 1.130 146 G CA 0.680 45.828 45.100 0.081 0.000 0.760 146 G HN 0.281 nan 8.290 nan 0.000 0.557 147 N N 0.145 118.894 118.700 0.082 0.000 2.396 147 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 147 N C 2.215 177.802 175.510 0.128 0.000 1.028 147 N CA 0.769 53.867 53.050 0.081 0.000 0.893 147 N CB 0.160 38.668 38.487 0.036 0.000 0.967 147 N HN 0.238 nan 8.380 nan 0.000 0.440 148 V N 0.869 120.878 119.914 0.158 0.000 2.488 148 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 148 V C 2.198 178.449 176.094 0.262 0.000 1.046 148 V CA 1.442 63.869 62.300 0.211 0.000 1.053 148 V CB -0.766 31.213 31.823 0.259 0.000 0.679 148 V HN 0.258 nan 8.190 nan 0.000 0.458 149 T N 0.748 115.489 114.554 0.312 0.000 2.746 149 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 149 T C 2.107 176.912 174.700 0.176 0.000 1.039 149 T CA 1.638 63.936 62.100 0.330 0.000 1.142 149 T CB -0.401 68.611 68.868 0.241 0.000 0.866 149 T HN 0.553 nan 8.240 nan 0.000 0.444 150 A N 1.205 124.111 122.820 0.144 0.000 1.902 150 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 150 A C 2.010 179.652 177.584 0.096 0.000 1.181 150 A CA 1.473 53.572 52.037 0.102 0.000 0.623 150 A CB -0.983 18.076 19.000 0.098 0.000 0.818 150 A HN 0.488 nan 8.150 nan 0.000 0.443 151 F N 1.143 121.086 119.950 -0.012 0.000 2.134 151 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 151 F C 2.482 178.234 175.800 -0.080 0.000 1.097 151 F CA 1.014 58.988 58.000 -0.043 0.000 1.264 151 F CB -0.635 38.330 39.000 -0.058 0.000 1.001 151 F HN 0.251 nan 8.300 nan 0.000 0.479 152 A N 1.116 123.784 122.820 -0.252 0.000 1.883 152 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 152 A C 2.347 179.777 177.584 -0.256 0.000 1.186 152 A CA 1.725 53.534 52.037 -0.381 0.000 0.624 152 A CB -0.666 18.145 19.000 -0.316 0.000 0.822 152 A HN 0.362 nan 8.150 nan 0.000 0.444 153 R N 0.428 120.858 120.500 -0.117 0.000 2.096 153 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 153 R C 2.532 178.760 176.300 -0.120 0.000 1.127 153 R CA 1.612 57.668 56.100 -0.074 0.000 0.968 153 R CB -1.211 29.082 30.300 -0.012 0.000 0.861 153 R HN 0.761 nan 8.270 nan 0.000 0.440 154 S N 1.314 116.913 115.700 -0.168 0.000 2.419 154 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 154 S C 1.916 176.386 174.600 -0.217 0.000 1.016 154 S CA 1.161 59.266 58.200 -0.158 0.000 0.974 154 S CB -0.528 62.601 63.200 -0.117 0.000 0.786 154 S HN 0.543 nan 8.310 nan 0.000 0.492 155 I N -2.732 117.631 120.570 -0.345 0.000 3.861 155 I HA 0.594 4.764 4.170 -0.000 0.000 0.329 155 I C 1.279 177.291 176.117 -0.175 0.000 1.321 155 I CA 0.094 61.221 61.300 -0.288 0.000 1.126 155 I CB -0.395 37.352 38.000 -0.422 0.000 1.018 155 I HN 0.349 nan 8.210 nan 0.000 0.407 156 G N 1.463 110.181 108.800 -0.137 0.000 2.141 156 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 156 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 156 G C -0.221 174.642 174.900 -0.061 0.000 0.982 156 G CA 0.246 45.297 45.100 -0.080 0.000 0.662 156 G HN 0.574 nan 8.290 nan 0.000 0.527 157 D N 1.222 121.575 120.400 -0.078 0.000 2.396 157 D HA 0.480 5.120 4.640 -0.000 0.000 0.225 157 D C 1.676 177.988 176.300 0.021 0.000 1.121 157 D CA 0.454 54.439 54.000 -0.024 0.000 0.853 157 D CB 0.725 41.498 40.800 -0.044 0.000 1.043 157 D HN 0.252 nan 8.370 nan 0.000 0.500 158 T N -0.319 114.257 114.554 0.036 0.000 3.086 158 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 158 T C 1.263 176.007 174.700 0.073 0.000 1.074 158 T CA 0.080 62.209 62.100 0.048 0.000 0.988 158 T CB 0.318 69.202 68.868 0.027 0.000 0.988 158 T HN 0.193 nan 8.240 nan 0.000 0.530 159 T N 0.972 115.588 114.554 0.104 0.000 3.045 159 T HA 0.286 4.636 4.350 -0.000 0.000 0.239 159 T C 0.223 175.011 174.700 0.148 0.000 1.008 159 T CA -0.460 61.705 62.100 0.108 0.000 1.143 159 T CB -0.322 68.611 68.868 0.109 0.000 0.894 159 T HN 0.448 nan 8.240 nan 0.000 0.451 160 F N 5.067 125.042 119.950 0.043 0.000 2.629 160 F HA 0.202 4.729 4.527 -0.000 0.000 0.377 160 F C 0.547 176.373 175.800 0.044 0.000 1.101 160 F CA -0.483 57.549 58.000 0.054 0.000 1.301 160 F CB 0.320 39.355 39.000 0.057 0.000 1.062 160 F HN 0.091 nan 8.300 nan 0.000 0.583 161 R N 5.972 126.161 120.500 -0.519 0.000 2.515 161 R HA 0.630 4.969 4.340 -0.000 0.000 0.278 161 R C -2.504 173.496 176.300 -0.500 0.000 1.107 161 R CA -1.159 54.777 56.100 -0.273 0.000 0.945 161 R CB 1.100 31.339 30.300 -0.101 0.000 1.219 161 R HN 0.639 nan 8.270 nan 0.000 0.434 162 L N 2.654 123.757 121.223 -0.199 0.000 2.313 162 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 162 L C -0.365 176.495 176.870 -0.017 0.000 1.013 162 L CA 0.119 54.893 54.840 -0.110 0.000 0.816 162 L CB 1.727 43.855 42.059 0.116 0.000 1.236 162 L HN 0.853 nan 8.230 nan 0.000 0.419 163 D N 3.249 123.628 120.400 -0.035 0.000 2.457 163 D HA 0.181 4.820 4.640 -0.000 0.000 0.254 163 D C 0.244 176.545 176.300 0.001 0.000 1.097 163 D CA 0.188 54.181 54.000 -0.012 0.000 0.870 163 D CB 1.139 41.922 40.800 -0.029 0.000 1.253 163 D HN 0.435 nan 8.370 nan 0.000 0.500 164 R N 0.796 121.296 120.500 -0.000 0.000 2.930 164 R HA 0.419 4.758 4.340 -0.000 0.000 0.257 164 R C -0.049 176.263 176.300 0.021 0.000 1.107 164 R CA -0.773 55.333 56.100 0.010 0.000 0.999 164 R CB 2.186 32.489 30.300 0.005 0.000 1.209 164 R HN -0.106 nan 8.270 nan 0.000 0.486 165 K N 0.235 120.649 120.400 0.025 0.000 2.526 165 K HA 0.349 4.668 4.320 -0.000 0.000 0.256 165 K C -0.513 176.108 176.600 0.034 0.000 1.035 165 K CA -0.883 55.423 56.287 0.032 0.000 1.011 165 K CB 0.568 33.086 32.500 0.030 0.000 1.343 165 K HN 0.196 nan 8.250 nan 0.000 0.510 166 E N 1.296 121.520 120.200 0.041 0.000 2.331 166 E HA 0.098 4.447 4.350 -0.000 0.000 0.272 166 E C -1.810 174.820 176.600 0.049 0.000 1.036 166 E CA -2.006 54.424 56.400 0.050 0.000 0.864 166 E CB 1.264 31.002 29.700 0.062 0.000 1.035 166 E HN 0.482 nan 8.360 nan 0.000 0.408 167 P HA 0.136 nan 4.420 nan 0.000 0.267 167 P C 0.257 177.586 177.300 0.049 0.000 1.289 167 P CA 0.175 63.312 63.100 0.062 0.000 0.866 167 P CB 0.674 32.420 31.700 0.076 0.000 1.309 168 E N 1.070 121.294 120.200 0.039 0.000 2.209 168 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 168 E C 1.739 178.354 176.600 0.024 0.000 0.993 168 E CA 1.070 57.489 56.400 0.031 0.000 0.819 168 E CB -1.175 28.540 29.700 0.024 0.000 0.745 168 E HN 0.324 nan 8.360 nan 0.000 0.477 169 L N -1.351 119.884 121.223 0.020 0.000 2.633 169 L HA 0.036 4.375 4.340 -0.000 0.000 0.235 169 L C 0.521 177.392 176.870 0.003 0.000 1.163 169 L CA 1.364 56.206 54.840 0.004 0.000 0.859 169 L CB -0.518 41.543 42.059 0.002 0.000 0.973 169 L HN -0.074 nan 8.230 nan 0.000 0.451 170 N N -0.663 118.051 118.700 0.024 0.000 2.230 170 N HA -0.008 4.732 4.740 -0.000 0.000 0.202 170 N C 1.418 176.966 175.510 0.064 0.000 1.119 170 N CA 0.596 53.667 53.050 0.034 0.000 0.851 170 N CB 0.113 38.628 38.487 0.046 0.000 0.990 170 N HN 0.537 nan 8.380 nan 0.000 0.497 171 T N -1.540 113.049 114.554 0.058 0.000 2.803 171 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 171 T C 1.508 176.292 174.700 0.140 0.000 1.052 171 T CA 0.781 62.940 62.100 0.098 0.000 1.136 171 T CB -0.441 68.469 68.868 0.070 0.000 0.864 171 T HN 0.221 nan 8.240 nan 0.000 0.467 172 A N 0.923 123.770 122.820 0.046 0.000 2.704 172 A HA -0.141 4.178 4.320 -0.000 0.000 0.299 172 A C 0.395 177.859 177.584 -0.200 0.000 1.507 172 A CA 0.674 52.700 52.037 -0.019 0.000 0.776 172 A CB -2.679 16.360 19.000 0.065 0.000 1.027 172 A HN 0.770 nan 8.150 nan 0.000 0.475 173 I N 0.321 120.763 120.570 -0.213 0.000 2.598 173 I HA 0.152 4.321 4.170 -0.000 0.000 0.284 173 I C -1.727 174.116 176.117 -0.456 0.000 1.140 173 I CA -1.678 59.367 61.300 -0.425 0.000 1.420 173 I CB 0.437 38.344 38.000 -0.155 0.000 1.387 173 I HN 0.127 nan 8.210 nan 0.000 0.553 174 P HA 0.028 nan 4.420 nan 0.000 0.264 174 P C 0.826 177.975 177.300 -0.251 0.000 1.193 174 P CA 0.704 63.564 63.100 -0.399 0.000 0.763 174 P CB 0.631 32.106 31.700 -0.375 0.000 0.810 175 G N 2.025 110.699 108.800 -0.210 0.000 2.225 175 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 175 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 175 G C 0.167 174.989 174.900 -0.130 0.000 0.988 175 G CA -0.002 45.006 45.100 -0.152 0.000 0.625 175 G HN 0.628 nan 8.290 nan 0.000 0.527 176 D N 0.781 121.094 120.400 -0.144 0.000 2.277 176 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 176 D C 1.289 177.523 176.300 -0.110 0.000 1.134 176 D CA -0.278 53.655 54.000 -0.112 0.000 0.863 176 D CB 0.681 41.417 40.800 -0.108 0.000 1.143 176 D HN 0.444 nan 8.370 nan 0.000 0.458 177 E N 2.172 122.320 120.200 -0.088 0.000 2.442 177 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 177 E C 0.252 176.801 176.600 -0.086 0.000 1.030 177 E CA -0.043 56.307 56.400 -0.084 0.000 0.869 177 E CB 0.465 30.126 29.700 -0.065 0.000 0.857 177 E HN 0.276 nan 8.360 nan 0.000 0.505 178 R N 2.145 122.598 120.500 -0.079 0.000 2.570 178 R HA -0.040 4.300 4.340 -0.000 0.000 0.277 178 R C -0.268 175.970 176.300 -0.105 0.000 1.039 178 R CA 0.374 56.426 56.100 -0.079 0.000 1.065 178 R CB 0.138 30.404 30.300 -0.057 0.000 0.964 178 R HN 0.097 nan 8.270 nan 0.000 0.428 179 D N 0.646 120.963 120.400 -0.137 0.000 2.699 179 D HA -0.159 4.481 4.640 -0.000 0.000 0.239 179 D C -0.158 176.021 176.300 -0.202 0.000 1.136 179 D CA 1.705 55.595 54.000 -0.185 0.000 0.668 179 D CB -0.991 39.739 40.800 -0.116 0.000 1.060 179 D HN 0.744 nan 8.370 nan 0.000 0.429 180 T N -3.840 110.588 114.554 -0.210 0.000 2.907 180 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 180 T C -0.024 174.597 174.700 -0.133 0.000 1.066 180 T CA -0.410 61.601 62.100 -0.147 0.000 1.012 180 T CB 3.663 72.476 68.868 -0.091 0.000 1.184 180 T HN 0.083 nan 8.240 nan 0.000 0.522 181 T N -0.335 114.229 114.554 0.017 0.000 2.677 181 T HA 0.622 4.972 4.350 -0.000 0.000 0.305 181 T C -1.329 173.525 174.700 0.257 0.000 1.569 181 T CA -0.212 61.962 62.100 0.124 0.000 0.984 181 T CB 1.097 70.083 68.868 0.197 0.000 1.629 181 T HN 1.320 nan 8.240 nan 0.000 0.494 182 S N 1.112 116.963 115.700 0.251 0.000 2.638 182 S HA 0.623 5.092 4.470 -0.000 0.000 0.298 182 S C -2.158 172.574 174.600 0.221 0.000 1.111 182 S CA -1.221 57.148 58.200 0.281 0.000 1.027 182 S CB 1.496 64.803 63.200 0.180 0.000 1.064 182 S HN 0.482 nan 8.310 nan 0.000 0.525 183 P HA -0.097 nan 4.420 nan 0.000 0.215 183 P C 1.598 178.855 177.300 -0.071 0.000 1.157 183 P CA 0.563 63.590 63.100 -0.122 0.000 0.868 183 P CB 0.013 31.623 31.700 -0.151 0.000 0.788 184 L N -0.578 120.646 121.223 0.002 0.000 2.093 184 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 184 L C 2.183 179.061 176.870 0.014 0.000 1.085 184 L CA 1.884 56.723 54.840 -0.001 0.000 0.755 184 L CB -1.538 40.530 42.059 0.015 0.000 0.904 184 L HN -0.136 nan 8.230 nan 0.000 0.435 185 A N -0.991 121.860 122.820 0.052 0.000 1.902 185 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 185 A C 2.294 179.920 177.584 0.070 0.000 1.181 185 A CA 2.093 54.170 52.037 0.067 0.000 0.623 185 A CB -0.637 18.428 19.000 0.110 0.000 0.818 185 A HN 0.493 nan 8.150 nan 0.000 0.443 186 M N 0.027 119.679 119.600 0.086 0.000 2.175 186 M HA 0.064 4.543 4.480 -0.000 0.000 0.264 186 M C 2.119 178.421 176.300 0.004 0.000 1.063 186 M CA 1.416 56.767 55.300 0.084 0.000 1.119 186 M CB -0.622 32.042 32.600 0.108 0.000 1.377 186 M HN 0.379 nan 8.290 nan 0.000 0.415 187 A N -0.220 122.574 122.820 -0.042 0.000 1.898 187 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 187 A C 2.188 179.747 177.584 -0.042 0.000 1.181 187 A CA 1.824 53.823 52.037 -0.063 0.000 0.620 187 A CB -0.593 18.358 19.000 -0.081 0.000 0.819 187 A HN 0.549 nan 8.150 nan 0.000 0.442 188 K N -0.171 120.213 120.400 -0.026 0.000 2.057 188 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 188 K C 2.350 178.934 176.600 -0.026 0.000 1.049 188 K CA 1.519 57.790 56.287 -0.026 0.000 0.931 188 K CB -0.196 32.294 32.500 -0.017 0.000 0.714 188 K HN 0.412 nan 8.250 nan 0.000 0.440 189 S N 1.303 116.993 115.700 -0.017 0.000 2.383 189 S HA -0.099 4.370 4.470 -0.000 0.000 0.227 189 S C 1.773 176.367 174.600 -0.010 0.000 1.026 189 S CA 0.738 58.922 58.200 -0.028 0.000 0.981 189 S CB -0.158 63.023 63.200 -0.033 0.000 0.818 189 S HN 0.159 nan 8.310 nan 0.000 0.472 190 L N 2.202 123.424 121.223 -0.001 0.000 2.083 190 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 190 L C 2.275 179.141 176.870 -0.008 0.000 1.083 190 L CA 1.650 56.494 54.840 0.007 0.000 0.752 190 L CB -0.532 41.523 42.059 -0.007 0.000 0.899 190 L HN 0.158 nan 8.230 nan 0.000 0.433 191 R N -0.425 120.057 120.500 -0.030 0.000 2.066 191 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 191 R C 2.287 178.577 176.300 -0.016 0.000 1.131 191 R CA 1.643 57.720 56.100 -0.039 0.000 0.955 191 R CB -0.126 30.142 30.300 -0.053 0.000 0.851 191 R HN 0.333 nan 8.270 nan 0.000 0.432 192 K N 0.332 120.722 120.400 -0.016 0.000 2.063 192 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 192 K C 2.144 178.752 176.600 0.013 0.000 1.048 192 K CA 1.584 57.864 56.287 -0.011 0.000 0.928 192 K CB -0.155 32.325 32.500 -0.033 0.000 0.713 192 K HN 0.231 nan 8.250 nan 0.000 0.442 193 L N 0.434 121.675 121.223 0.029 0.000 2.072 193 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 193 L C 2.654 179.567 176.870 0.072 0.000 1.079 193 L CA 1.561 56.443 54.840 0.070 0.000 0.752 193 L CB -0.662 41.455 42.059 0.097 0.000 0.906 193 L HN 0.394 nan 8.230 nan 0.000 0.436 194 T N -3.723 110.870 114.554 0.064 0.000 3.044 194 T HA 0.118 4.468 4.350 -0.000 0.000 0.255 194 T C 1.542 176.299 174.700 0.095 0.000 1.073 194 T CA 0.303 62.457 62.100 0.090 0.000 1.125 194 T CB 0.124 69.057 68.868 0.109 0.000 0.908 194 T HN 0.199 nan 8.240 nan 0.000 0.480 195 L N -0.138 121.120 121.223 0.058 0.000 2.840 195 L HA 0.494 4.834 4.340 -0.000 0.000 0.249 195 L C 1.827 178.716 176.870 0.032 0.000 1.119 195 L CA -0.123 54.751 54.840 0.057 0.000 0.930 195 L CB 0.094 42.171 42.059 0.030 0.000 1.295 195 L HN 0.377 nan 8.230 nan 0.000 0.534 196 G N -0.521 108.292 108.800 0.020 0.000 2.666 196 G HA2 0.088 4.048 3.960 -0.000 0.000 0.207 196 G HA3 0.088 4.048 3.960 -0.000 0.000 0.207 196 G C -0.107 174.803 174.900 0.016 0.000 1.481 196 G CA -0.058 45.049 45.100 0.011 0.000 1.071 196 G HN 0.024 nan 8.290 nan 0.000 0.572 197 D N -0.165 120.241 120.400 0.011 0.000 2.479 197 D HA 0.246 4.886 4.640 -0.000 0.000 0.218 197 D C 2.003 178.317 176.300 0.022 0.000 1.177 197 D CA 0.338 54.347 54.000 0.015 0.000 0.830 197 D CB 0.862 41.667 40.800 0.009 0.000 1.014 197 D HN 0.286 nan 8.370 nan 0.000 0.503 198 A N 0.379 123.213 122.820 0.022 0.000 1.972 198 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 198 A C 1.099 178.742 177.584 0.097 0.000 1.169 198 A CA 0.919 52.975 52.037 0.032 0.000 0.635 198 A CB 0.003 19.009 19.000 0.010 0.000 0.810 198 A HN 0.202 nan 8.150 nan 0.000 0.446 199 L N -1.659 119.617 121.223 0.089 0.000 2.354 199 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 199 L C 0.451 177.352 176.870 0.051 0.000 1.005 199 L CA -0.935 53.959 54.840 0.091 0.000 0.819 199 L CB 1.875 43.988 42.059 0.089 0.000 1.311 199 L HN 0.199 nan 8.230 nan 0.000 0.423 200 A N 1.133 123.977 122.820 0.041 0.000 2.327 200 A HA 0.461 4.781 4.320 -0.000 0.000 0.255 200 A C 1.286 178.873 177.584 0.006 0.000 1.099 200 A CA 0.428 52.478 52.037 0.022 0.000 0.801 200 A CB 0.079 19.090 19.000 0.019 0.000 1.062 200 A HN 0.955 nan 8.150 nan 0.000 0.496 201 G N 0.200 108.999 108.800 -0.002 0.000 2.631 201 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.219 201 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.219 201 G C -0.617 174.263 174.900 -0.033 0.000 1.214 201 G CA 1.725 46.817 45.100 -0.014 0.000 0.785 201 G HN 0.601 nan 8.290 nan 0.000 0.596 202 P HA -0.089 nan 4.420 nan 0.000 0.215 202 P C 1.865 179.109 177.300 -0.094 0.000 1.153 202 P CA 1.490 64.550 63.100 -0.065 0.000 0.853 202 P CB -0.022 31.647 31.700 -0.052 0.000 0.788 203 Q N -1.021 118.739 119.800 -0.067 0.000 2.079 203 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 203 Q C 2.304 178.258 176.000 -0.077 0.000 0.974 203 Q CA 1.384 57.141 55.803 -0.077 0.000 0.840 203 Q CB -0.784 27.941 28.738 -0.022 0.000 0.898 203 Q HN 0.144 nan 8.270 nan 0.000 0.430 204 R N 0.038 120.517 120.500 -0.035 0.000 2.091 204 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 204 R C 2.010 178.284 176.300 -0.043 0.000 1.136 204 R CA 1.429 57.522 56.100 -0.011 0.000 0.959 204 R CB -0.331 29.975 30.300 0.011 0.000 0.856 204 R HN 0.295 nan 8.270 nan 0.000 0.437 205 A N 0.266 123.039 122.820 -0.079 0.000 1.902 205 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 205 A C 2.062 179.529 177.584 -0.195 0.000 1.181 205 A CA 1.578 53.548 52.037 -0.112 0.000 0.623 205 A CB -0.556 18.377 19.000 -0.111 0.000 0.818 205 A HN 0.436 nan 8.150 nan 0.000 0.443 206 Q N -0.620 119.002 119.800 -0.297 0.000 2.079 206 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 206 Q C 1.845 177.473 176.000 -0.620 0.000 0.974 206 Q CA 1.676 57.120 55.803 -0.598 0.000 0.840 206 Q CB -0.508 27.768 28.738 -0.770 0.000 0.898 206 Q HN 0.502 nan 8.270 nan 0.000 0.430 207 L N -0.618 120.443 121.223 -0.270 0.000 2.017 207 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 207 L C 2.106 179.029 176.870 0.088 0.000 1.073 207 L CA 1.531 56.390 54.840 0.032 0.000 0.745 207 L CB -0.800 41.319 42.059 0.099 0.000 0.894 207 L HN 0.148 nan 8.230 nan 0.000 0.432 208 V N 0.002 119.937 119.914 0.036 0.000 2.343 208 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 208 V C 2.346 178.471 176.094 0.052 0.000 1.051 208 V CA 2.064 64.419 62.300 0.091 0.000 1.036 208 V CB -0.753 31.112 31.823 0.070 0.000 0.654 208 V HN 0.610 nan 8.190 nan 0.000 0.451 209 D N -1.169 119.200 120.400 -0.051 0.000 2.097 209 D HA -0.222 4.417 4.640 -0.000 0.000 0.195 209 D C 1.985 178.341 176.300 0.093 0.000 0.989 209 D CA 1.506 55.476 54.000 -0.050 0.000 0.827 209 D CB -0.136 40.565 40.800 -0.165 0.000 0.966 209 D HN 0.447 nan 8.370 nan 0.000 0.456 210 W N 0.704 122.015 121.300 0.018 0.000 2.338 210 W HA -0.062 4.598 4.660 -0.000 0.000 0.304 210 W C 2.285 178.818 176.519 0.024 0.000 1.212 210 W CA 0.492 57.848 57.345 0.019 0.000 1.264 210 W CB -1.128 28.344 29.460 0.020 0.000 1.142 210 W HN 0.164 nan 8.180 nan 0.000 0.512 211 L N 0.091 121.482 121.223 0.281 0.000 2.046 211 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 211 L C 2.346 179.305 176.870 0.148 0.000 1.077 211 L CA 1.408 56.362 54.840 0.189 0.000 0.747 211 L CB -0.833 41.338 42.059 0.186 0.000 0.896 211 L HN -0.099 nan 8.230 nan 0.000 0.432 212 K N -0.102 120.384 120.400 0.143 0.000 2.283 212 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 212 K C 1.741 178.389 176.600 0.080 0.000 1.048 212 K CA 1.026 57.378 56.287 0.108 0.000 0.948 212 K CB -0.230 32.306 32.500 0.060 0.000 0.742 212 K HN 0.362 nan 8.250 nan 0.000 0.458 213 G N 0.995 109.851 108.800 0.094 0.000 3.233 213 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.227 213 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.227 213 G C 0.046 174.948 174.900 0.004 0.000 1.175 213 G CA -0.415 44.724 45.100 0.066 0.000 0.781 213 G HN 0.157 nan 8.290 nan 0.000 0.542 214 N N 0.794 119.496 118.700 0.004 0.000 2.458 214 N HA 0.095 4.834 4.740 -0.000 0.000 0.258 214 N C 1.575 177.022 175.510 -0.106 0.000 1.219 214 N CA 0.909 53.922 53.050 -0.061 0.000 0.902 214 N CB 1.099 39.578 38.487 -0.014 0.000 1.076 214 N HN 0.021 nan 8.380 nan 0.000 0.455 215 T N -1.941 112.482 114.554 -0.219 0.000 3.054 215 T HA 0.024 4.374 4.350 -0.000 0.000 0.255 215 T C 1.141 175.778 174.700 -0.105 0.000 1.035 215 T CA 0.595 62.579 62.100 -0.194 0.000 0.941 215 T CB -0.461 68.186 68.868 -0.370 0.000 1.026 215 T HN 0.547 nan 8.240 nan 0.000 0.533 216 T N -2.263 112.239 114.554 -0.086 0.000 3.054 216 T HA 0.386 4.736 4.350 -0.000 0.000 0.255 216 T C 1.689 176.367 174.700 -0.037 0.000 1.035 216 T CA 0.270 62.343 62.100 -0.044 0.000 0.941 216 T CB 0.077 68.921 68.868 -0.040 0.000 1.026 216 T HN 0.341 nan 8.240 nan 0.000 0.533 217 G N 0.343 109.126 108.800 -0.028 0.000 3.337 217 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 217 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 217 G C 1.286 176.181 174.900 -0.009 0.000 1.131 217 G CA 0.066 45.156 45.100 -0.017 0.000 0.773 217 G HN 0.504 nan 8.290 nan 0.000 0.544 218 G N 0.772 109.568 108.800 -0.006 0.000 2.485 218 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 218 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 218 G C 1.461 176.359 174.900 -0.004 0.000 1.115 218 G CA 0.613 45.713 45.100 -0.000 0.000 0.751 218 G HN 0.541 nan 8.290 nan 0.000 0.567 219 Q N -0.257 119.539 119.800 -0.006 0.000 2.282 219 Q HA 0.263 4.603 4.340 -0.000 0.000 0.206 219 Q C 1.270 177.260 176.000 -0.016 0.000 0.878 219 Q CA -0.239 55.560 55.803 -0.008 0.000 0.944 219 Q CB 0.795 29.535 28.738 0.004 0.000 1.100 219 Q HN 0.398 nan 8.270 nan 0.000 0.509 220 S N -0.000 115.689 115.700 -0.019 0.000 3.997 220 S HA 0.218 4.687 4.470 -0.000 0.000 0.204 220 S C 1.522 176.106 174.600 -0.028 0.000 1.001 220 S CA -0.516 57.670 58.200 -0.024 0.000 1.662 220 S CB -0.131 63.056 63.200 -0.022 0.000 0.765 220 S HN 0.118 nan 8.310 nan 0.000 0.681 221 I N 1.787 122.344 120.570 -0.023 0.000 2.151 221 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 221 I C 2.653 178.761 176.117 -0.016 0.000 1.080 221 I CA 1.506 62.793 61.300 -0.022 0.000 1.339 221 I CB -0.430 37.562 38.000 -0.014 0.000 1.039 221 I HN 0.362 nan 8.210 nan 0.000 0.409 222 R N 0.676 121.174 120.500 -0.003 0.000 2.117 222 R HA -0.183 4.156 4.340 -0.000 0.000 0.243 222 R C 2.314 178.595 176.300 -0.031 0.000 1.143 222 R CA 1.537 57.638 56.100 0.001 0.000 0.968 222 R CB -0.528 29.780 30.300 0.014 0.000 0.863 222 R HN 0.410 nan 8.270 nan 0.000 0.444 223 A N 0.334 123.133 122.820 -0.035 0.000 2.172 223 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 223 A C 1.905 179.446 177.584 -0.073 0.000 1.154 223 A CA 1.407 53.415 52.037 -0.048 0.000 0.701 223 A CB -0.292 18.686 19.000 -0.037 0.000 0.789 223 A HN 0.450 nan 8.150 nan 0.000 0.465 224 G N -0.956 107.795 108.800 -0.080 0.000 3.337 224 G HA2 0.470 4.430 3.960 -0.000 0.000 0.246 224 G HA3 0.470 4.430 3.960 -0.000 0.000 0.246 224 G C 0.144 174.946 174.900 -0.163 0.000 1.131 224 G CA -0.211 44.827 45.100 -0.104 0.000 0.773 224 G HN 0.329 nan 8.290 nan 0.000 0.544 225 L N -0.273 120.829 121.223 -0.202 0.000 2.323 225 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 225 L C -2.456 174.106 176.870 -0.513 0.000 1.012 225 L CA -2.445 52.152 54.840 -0.404 0.000 0.820 225 L CB 1.997 43.918 42.059 -0.229 0.000 1.334 225 L HN -0.230 nan 8.230 nan 0.000 0.427 226 P HA 0.029 nan 4.420 nan 0.000 0.265 226 P C 0.232 177.276 177.300 -0.426 0.000 1.193 226 P CA 0.025 62.707 63.100 -0.697 0.000 0.765 226 P CB 0.946 31.985 31.700 -1.101 0.000 0.823 227 A N 3.640 126.381 122.820 -0.131 0.000 1.986 227 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 227 A C 1.682 179.313 177.584 0.079 0.000 1.171 227 A CA 1.742 53.774 52.037 -0.009 0.000 0.640 227 A CB -1.278 17.744 19.000 0.037 0.000 0.811 227 A HN 0.782 nan 8.150 nan 0.000 0.451 228 H N -3.934 115.166 119.070 0.049 0.000 2.548 228 H HA 0.003 4.559 4.556 -0.000 0.000 0.265 228 H C -0.231 175.274 175.328 0.295 0.000 0.969 228 H CA -0.236 55.899 56.048 0.144 0.000 1.155 228 H CB -0.559 29.284 29.762 0.134 0.000 1.394 228 H HN 0.491 nan 8.280 nan 0.000 0.570 229 W N 2.018 123.119 121.300 -0.332 0.000 2.158 229 W HA 0.274 4.934 4.660 -0.000 0.000 0.339 229 W C 0.023 176.538 176.519 -0.007 0.000 1.294 229 W CA -0.779 56.458 57.345 -0.180 0.000 1.231 229 W CB 0.510 29.871 29.460 -0.166 0.000 1.143 229 W HN -0.215 nan 8.180 nan 0.000 0.571 230 V N 4.337 124.413 119.914 0.271 0.000 2.465 230 V HA 0.462 4.582 4.120 -0.000 0.000 0.279 230 V C -0.026 176.292 176.094 0.373 0.000 1.045 230 V CA -0.816 61.632 62.300 0.247 0.000 0.938 230 V CB 1.023 32.930 31.823 0.141 0.000 0.986 230 V HN 0.248 nan 8.190 nan 0.000 0.467 231 V N 3.100 123.190 119.914 0.292 0.000 2.841 231 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 231 V C 0.301 176.551 176.094 0.259 0.000 1.090 231 V CA -0.468 62.004 62.300 0.286 0.000 0.930 231 V CB 2.214 34.142 31.823 0.174 0.000 1.014 231 V HN 0.959 nan 8.190 nan 0.000 0.425 232 G N 2.464 111.435 108.800 0.285 0.000 2.530 232 G HA2 0.768 4.728 3.960 -0.000 0.000 0.316 232 G HA3 0.768 4.728 3.960 -0.000 0.000 0.316 232 G C -1.479 173.501 174.900 0.134 0.000 1.298 232 G CA -0.252 44.982 45.100 0.224 0.000 0.948 232 G HN 0.804 nan 8.290 nan 0.000 0.486 233 D N 0.287 120.746 120.400 0.099 0.000 2.665 233 D HA 0.562 5.202 4.640 -0.000 0.000 0.287 233 D C -1.456 174.877 176.300 0.055 0.000 1.266 233 D CA -0.857 53.181 54.000 0.063 0.000 0.830 233 D CB 2.413 43.238 40.800 0.041 0.000 1.356 233 D HN 0.310 nan 8.370 nan 0.000 0.437 234 K N 0.558 120.987 120.400 0.047 0.000 2.565 234 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 234 K C -0.812 175.810 176.600 0.036 0.000 0.958 234 K CA -0.293 56.020 56.287 0.043 0.000 0.806 234 K CB 1.475 34.014 32.500 0.065 0.000 1.194 234 K HN 0.617 nan 8.250 nan 0.000 0.434 235 T N -0.196 114.361 114.554 0.005 0.000 2.862 235 T HA 0.859 5.209 4.350 -0.000 0.000 0.276 235 T C 0.320 174.995 174.700 -0.043 0.000 0.974 235 T CA -0.658 61.429 62.100 -0.021 0.000 0.966 235 T CB 1.562 70.391 68.868 -0.066 0.000 1.072 235 T HN 0.577 nan 8.240 nan 0.000 0.538 236 G N -1.154 107.590 108.800 -0.093 0.000 2.746 236 G HA2 0.686 4.646 3.960 -0.000 0.000 0.297 236 G HA3 0.686 4.646 3.960 -0.000 0.000 0.297 236 G C -1.565 173.154 174.900 -0.303 0.000 1.426 236 G CA -0.659 44.353 45.100 -0.146 0.000 0.989 236 G HN 1.111 nan 8.290 nan 0.000 0.520 237 A N 0.258 122.804 122.820 -0.457 0.000 2.497 237 A HA 0.772 5.092 4.320 -0.000 0.000 0.280 237 A C -0.088 177.193 177.584 -0.505 0.000 1.065 237 A CA -0.142 51.339 52.037 -0.927 0.000 0.781 237 A CB 0.245 18.208 19.000 -1.729 0.000 1.289 237 A HN 2.193 nan 8.150 nan 0.000 0.415 241 Y N 0.696 121.017 120.300 0.035 0.000 3.929 241 Y HA -0.104 4.446 4.550 -0.000 0.000 0.225 241 Y C 1.340 177.255 175.900 0.026 0.000 1.200 241 Y CA 1.331 59.431 58.100 0.001 0.000 1.791 241 Y CB -1.642 36.805 38.460 -0.021 0.000 1.561 241 Y HN 0.875 nan 8.280 nan 0.000 0.657 242 G N -0.035 108.854 108.800 0.148 0.000 2.296 242 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.282 242 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.282 242 G C 0.240 175.375 174.900 0.392 0.000 1.014 242 G CA 0.616 45.864 45.100 0.247 0.000 0.812 242 G HN 0.570 nan 8.290 nan 0.000 0.508 243 T N 1.504 116.261 114.554 0.339 0.000 2.817 243 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 243 T C 0.498 175.302 174.700 0.174 0.000 0.958 243 T CA 0.956 63.176 62.100 0.201 0.000 1.157 243 T CB 0.826 69.768 68.868 0.124 0.000 0.898 243 T HN 0.302 nan 8.240 nan 0.000 0.536 244 T N 5.790 120.471 114.554 0.213 0.000 2.864 244 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 244 T C -0.221 174.565 174.700 0.143 0.000 1.011 244 T CA -1.015 61.157 62.100 0.120 0.000 0.975 244 T CB 0.740 69.763 68.868 0.259 0.000 0.962 244 T HN 0.426 nan 8.240 nan 0.000 0.448 245 N N 2.079 120.813 118.700 0.057 0.000 2.453 245 N HA 0.755 5.495 4.740 -0.000 0.000 0.290 245 N C -1.425 174.150 175.510 0.109 0.000 1.250 245 N CA -0.695 52.458 53.050 0.171 0.000 0.815 245 N CB 2.110 40.714 38.487 0.195 0.000 1.381 245 N HN 0.594 nan 8.380 nan 0.000 0.510 246 D N 0.187 120.672 120.400 0.142 0.000 2.746 246 D HA 0.350 4.990 4.640 -0.000 0.000 0.211 246 D C -1.371 174.932 176.300 0.005 0.000 1.242 246 D CA -0.450 53.582 54.000 0.054 0.000 0.790 246 D CB 1.007 41.814 40.800 0.011 0.000 1.744 246 D HN 0.498 nan 8.370 nan 0.000 0.520 247 I N -0.026 120.550 120.570 0.010 0.000 2.545 247 I HA 1.021 5.191 4.170 -0.000 0.000 0.292 247 I C -0.963 175.144 176.117 -0.017 0.000 1.040 247 I CA -0.728 60.548 61.300 -0.040 0.000 1.068 247 I CB 1.958 39.949 38.000 -0.015 0.000 1.251 247 I HN 0.454 nan 8.210 nan 0.000 0.424 248 A N 4.546 127.339 122.820 -0.045 0.000 2.599 248 A HA 0.811 5.131 4.320 -0.000 0.000 0.290 248 A C -1.617 175.910 177.584 -0.095 0.000 1.101 248 A CA -0.655 51.362 52.037 -0.033 0.000 0.674 248 A CB 1.869 20.863 19.000 -0.010 0.000 1.277 248 A HN 0.578 nan 8.150 nan 0.000 0.419 249 V N 1.123 120.961 119.914 -0.126 0.000 2.448 249 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 249 V C -0.639 175.203 176.094 -0.420 0.000 1.025 249 V CA -0.144 61.939 62.300 -0.361 0.000 0.859 249 V CB 1.207 32.751 31.823 -0.464 0.000 0.988 249 V HN 0.643 nan 8.190 nan 0.000 0.431 250 I N 3.759 124.026 120.570 -0.504 0.000 2.465 250 I HA 0.413 4.582 4.170 -0.000 0.000 0.291 250 I C -0.831 174.994 176.117 -0.486 0.000 1.014 250 I CA -0.332 60.795 61.300 -0.288 0.000 1.093 250 I CB 1.995 39.939 38.000 -0.093 0.000 1.267 250 I HN 0.529 nan 8.210 nan 0.000 0.431 251 W N 8.171 129.390 121.300 -0.135 0.000 2.322 251 W HA 0.315 4.975 4.660 -0.000 0.000 0.321 251 W C -2.451 173.807 176.519 -0.436 0.000 0.991 251 W CA -1.480 55.732 57.345 -0.221 0.000 1.448 251 W CB 1.364 30.748 29.460 -0.128 0.000 1.239 251 W HN 0.191 nan 8.180 nan 0.000 0.399 255 D N 0.988 121.373 120.400 -0.025 0.000 2.358 255 D HA 0.171 4.810 4.640 -0.000 0.000 0.224 255 D C 0.194 176.479 176.300 -0.025 0.000 1.123 255 D CA -0.046 53.948 54.000 -0.010 0.000 0.833 255 D CB 0.112 40.915 40.800 0.005 0.000 0.946 255 D HN -0.034 nan 8.370 nan 0.000 0.505 256 R N 0.329 120.783 120.500 -0.076 0.000 2.549 256 R HA 0.663 5.003 4.340 -0.000 0.000 0.267 256 R C 0.111 176.363 176.300 -0.080 0.000 1.045 256 R CA -0.486 55.560 56.100 -0.090 0.000 1.115 256 R CB 0.891 31.101 30.300 -0.150 0.000 1.121 256 R HN 0.110 nan 8.270 nan 0.000 0.543 257 A N 3.533 126.306 122.820 -0.079 0.000 2.540 257 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 257 A C -1.963 175.516 177.584 -0.175 0.000 1.061 257 A CA -0.826 51.163 52.037 -0.080 0.000 0.758 257 A CB -0.562 18.393 19.000 -0.074 0.000 0.991 257 A HN 0.489 nan 8.150 nan 0.000 0.502 258 P HA 0.222 nan 4.420 nan 0.000 0.269 258 P C -0.864 176.195 177.300 -0.401 0.000 1.215 258 P CA 0.277 63.054 63.100 -0.537 0.000 0.780 258 P CB 0.502 31.662 31.700 -0.899 0.000 0.898 259 L N 1.496 122.462 121.223 -0.429 0.000 2.346 259 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 259 L C -0.084 176.611 176.870 -0.291 0.000 1.007 259 L CA -1.256 53.415 54.840 -0.281 0.000 0.818 259 L CB 2.106 44.042 42.059 -0.205 0.000 1.284 259 L HN 0.071 nan 8.230 nan 0.000 0.424 260 V N 4.000 123.789 119.914 -0.209 0.000 2.384 260 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 260 V C -0.486 175.527 176.094 -0.135 0.000 1.020 260 V CA -0.460 61.731 62.300 -0.181 0.000 0.850 260 V CB 1.896 33.629 31.823 -0.150 0.000 0.987 260 V HN 0.448 nan 8.190 nan 0.000 0.436 261 L N 6.485 127.632 121.223 -0.126 0.000 2.385 261 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 261 L C -0.853 175.933 176.870 -0.141 0.000 0.990 261 L CA -0.159 54.612 54.840 -0.115 0.000 0.821 261 L CB 2.148 44.156 42.059 -0.086 0.000 1.279 261 L HN 0.401 nan 8.230 nan 0.000 0.412 262 V N 3.231 123.030 119.914 -0.191 0.000 2.444 262 V HA 0.632 4.752 4.120 -0.000 0.000 0.294 262 V C -0.375 175.514 176.094 -0.342 0.000 1.022 262 V CA -0.247 61.858 62.300 -0.325 0.000 0.850 262 V CB 1.979 33.527 31.823 -0.458 0.000 0.992 262 V HN 0.865 nan 8.190 nan 0.000 0.426 263 T N 1.913 116.286 114.554 -0.301 0.000 2.892 263 T HA 0.660 5.010 4.350 -0.000 0.000 0.311 263 T C -1.136 173.522 174.700 -0.069 0.000 1.033 263 T CA -0.590 61.400 62.100 -0.183 0.000 0.991 263 T CB 0.646 69.461 68.868 -0.088 0.000 0.981 263 T HN 0.266 nan 8.240 nan 0.000 0.457 264 Y N 2.585 122.751 120.300 -0.223 0.000 2.409 264 Y HA 0.786 5.335 4.550 -0.000 0.000 0.339 264 Y C -0.637 175.200 175.900 -0.104 0.000 1.033 264 Y CA -2.388 55.540 58.100 -0.286 0.000 1.094 264 Y CB 1.827 39.856 38.460 -0.718 0.000 1.210 264 Y HN 0.805 nan 8.280 nan 0.000 0.456 265 F N 1.524 121.534 119.950 0.099 0.000 2.588 265 F HA 0.575 5.102 4.527 -0.000 0.000 0.314 265 F C -0.938 174.999 175.800 0.229 0.000 1.134 265 F CA -0.423 57.682 58.000 0.174 0.000 0.961 265 F CB 1.972 41.041 39.000 0.115 0.000 1.239 265 F HN 0.395 nan 8.300 nan 0.000 0.448 266 T N 4.507 118.777 114.554 -0.474 0.000 2.896 266 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 266 T C -1.385 172.977 174.700 -0.562 0.000 1.108 266 T CA -0.330 61.558 62.100 -0.353 0.000 1.004 266 T CB 1.806 70.641 68.868 -0.056 0.000 1.159 266 T HN 0.763 nan 8.240 nan 0.000 0.499 267 Q N 1.718 121.366 119.800 -0.253 0.000 2.445 267 Q HA 0.402 4.742 4.340 -0.000 0.000 0.281 267 Q C -1.915 174.105 176.000 0.035 0.000 1.101 267 Q CA -2.170 53.547 55.803 -0.144 0.000 0.833 267 Q CB 1.913 30.608 28.738 -0.072 0.000 1.416 267 Q HN 0.325 nan 8.270 nan 0.000 0.451 268 P HA -0.113 nan 4.420 nan 0.000 0.219 268 P C -0.672 176.727 177.300 0.165 0.000 1.150 268 P CA 1.061 64.217 63.100 0.093 0.000 0.814 268 P CB 0.390 32.117 31.700 0.045 0.000 0.787 269 Q N -0.550 119.296 119.800 0.078 0.000 2.256 269 Q HA 0.199 4.538 4.340 -0.000 0.000 0.254 269 Q C 1.183 177.042 176.000 -0.234 0.000 0.916 269 Q CA -0.065 55.718 55.803 -0.035 0.000 0.932 269 Q CB 0.618 29.322 28.738 -0.057 0.000 1.207 269 Q HN 0.096 nan 8.270 nan 0.000 0.426 270 Q N 2.108 121.558 119.800 -0.583 0.000 2.135 270 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 270 Q C 0.297 175.973 176.000 -0.540 0.000 0.981 270 Q CA 1.826 56.935 55.803 -1.158 0.000 0.856 270 Q CB 0.305 28.458 28.738 -0.974 0.000 0.902 270 Q HN 0.831 nan 8.270 nan 0.000 0.425 271 D N -0.539 119.663 120.400 -0.331 0.000 2.358 271 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 271 D C -0.167 176.000 176.300 -0.220 0.000 1.123 271 D CA 0.164 54.016 54.000 -0.248 0.000 0.833 271 D CB -0.139 40.546 40.800 -0.192 0.000 0.946 271 D HN 0.272 nan 8.370 nan 0.000 0.505 272 A N 0.923 123.632 122.820 -0.185 0.000 2.483 272 A HA 0.190 4.510 4.320 -0.000 0.000 0.238 272 A C 0.688 178.149 177.584 -0.205 0.000 1.070 272 A CA -0.158 51.804 52.037 -0.126 0.000 0.770 272 A CB 0.535 19.512 19.000 -0.038 0.000 1.008 272 A HN -0.022 nan 8.150 nan 0.000 0.497 273 K N 1.020 121.320 120.400 -0.166 0.000 2.202 273 K HA 0.125 4.445 4.320 -0.000 0.000 0.264 273 K C -0.159 176.397 176.600 -0.073 0.000 1.010 273 K CA -0.172 55.969 56.287 -0.243 0.000 0.940 273 K CB 0.406 32.828 32.500 -0.131 0.000 0.983 273 K HN 0.716 nan 8.250 nan 0.000 0.475 274 W N 1.742 123.069 121.300 0.045 0.000 2.137 274 W HA 0.116 4.776 4.660 -0.000 0.000 0.344 274 W C 0.703 177.276 176.519 0.090 0.000 1.286 274 W CA -0.266 57.126 57.345 0.078 0.000 1.240 274 W CB 0.074 29.558 29.460 0.040 0.000 1.141 274 W HN 0.146 nan 8.180 nan 0.000 0.579 275 R N 2.243 122.971 120.500 0.379 0.000 2.651 275 R HA 0.139 4.479 4.340 -0.000 0.000 0.282 275 R C 0.929 177.273 176.300 0.073 0.000 1.565 275 R CA -0.467 55.739 56.100 0.177 0.000 1.661 275 R CB 0.350 30.716 30.300 0.111 0.000 1.189 275 R HN 0.509 nan 8.270 nan 0.000 0.621 276 K N 0.562 121.010 120.400 0.081 0.000 2.211 276 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 276 K C 1.215 177.797 176.600 -0.029 0.000 1.050 276 K CA 1.517 57.816 56.287 0.021 0.000 0.945 276 K CB 0.299 32.813 32.500 0.024 0.000 0.732 276 K HN 0.388 nan 8.250 nan 0.000 0.451 277 D N 0.762 121.142 120.400 -0.033 0.000 2.218 277 D HA -0.130 4.509 4.640 -0.000 0.000 0.204 277 D C 1.767 177.998 176.300 -0.116 0.000 0.976 277 D CA 0.856 54.819 54.000 -0.061 0.000 0.853 277 D CB -0.346 40.427 40.800 -0.045 0.000 0.939 277 D HN -0.020 nan 8.370 nan 0.000 0.481 278 V N 1.079 120.881 119.914 -0.186 0.000 2.427 278 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 278 V C 2.758 178.709 176.094 -0.239 0.000 1.051 278 V CA 1.001 63.114 62.300 -0.312 0.000 1.048 278 V CB -0.428 30.976 31.823 -0.699 0.000 0.666 278 V HN 0.216 nan 8.190 nan 0.000 0.456 279 L N -0.002 121.122 121.223 -0.165 0.000 2.109 279 L HA -0.077 4.262 4.340 -0.000 0.000 0.207 279 L C 2.741 179.558 176.870 -0.089 0.000 1.086 279 L CA 1.400 56.178 54.840 -0.102 0.000 0.760 279 L CB -0.895 41.136 42.059 -0.047 0.000 0.910 279 L HN 0.350 nan 8.230 nan 0.000 0.437 280 A N 0.434 123.204 122.820 -0.082 0.000 1.902 280 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 280 A C 2.566 180.100 177.584 -0.084 0.000 1.181 280 A CA 1.723 53.716 52.037 -0.072 0.000 0.623 280 A CB -0.613 18.349 19.000 -0.063 0.000 0.818 280 A HN 0.383 nan 8.150 nan 0.000 0.443 281 A N -0.163 122.597 122.820 -0.099 0.000 1.902 281 A HA 0.176 4.495 4.320 -0.000 0.000 0.217 281 A C 2.500 180.021 177.584 -0.104 0.000 1.181 281 A CA 2.050 54.026 52.037 -0.101 0.000 0.623 281 A CB -0.986 17.946 19.000 -0.114 0.000 0.818 281 A HN 1.037 nan 8.150 nan 0.000 0.443 282 A N -0.140 122.609 122.820 -0.119 0.000 1.902 282 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 282 A C 2.500 180.034 177.584 -0.084 0.000 1.181 282 A CA 2.039 54.006 52.037 -0.116 0.000 0.623 282 A CB -0.991 17.932 19.000 -0.128 0.000 0.818 282 A HN 1.033 nan 8.150 nan 0.000 0.443 283 A N -0.159 122.617 122.820 -0.073 0.000 1.902 283 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 283 A C 2.144 179.702 177.584 -0.042 0.000 1.181 283 A CA 2.025 54.032 52.037 -0.049 0.000 0.623 283 A CB -0.465 18.509 19.000 -0.042 0.000 0.818 283 A HN 0.563 nan 8.150 nan 0.000 0.443 284 K N -0.264 120.097 120.400 -0.064 0.000 2.026 284 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 284 K C 1.853 178.423 176.600 -0.049 0.000 1.048 284 K CA 1.584 57.829 56.287 -0.071 0.000 0.929 284 K CB -0.335 32.114 32.500 -0.083 0.000 0.713 284 K HN 0.490 nan 8.250 nan 0.000 0.439 285 I N 1.194 121.731 120.570 -0.054 0.000 2.163 285 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 285 I C 2.229 178.330 176.117 -0.026 0.000 1.085 285 I CA 1.539 62.812 61.300 -0.046 0.000 1.347 285 I CB -0.243 37.717 38.000 -0.067 0.000 1.044 285 I HN 0.164 nan 8.210 nan 0.000 0.408 286 V N -2.486 117.413 119.914 -0.024 0.000 3.235 286 V HA -0.025 4.095 4.120 -0.000 0.000 0.259 286 V C 2.012 178.119 176.094 0.022 0.000 1.133 286 V CA 1.501 63.797 62.300 -0.007 0.000 1.128 286 V CB -0.867 30.945 31.823 -0.018 0.000 0.757 286 V HN 0.557 nan 8.190 nan 0.000 0.469 287 T N -3.488 111.095 114.554 0.047 0.000 3.022 287 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 287 T C 0.857 175.656 174.700 0.165 0.000 1.060 287 T CA 0.040 62.220 62.100 0.133 0.000 1.013 287 T CB -0.135 68.875 68.868 0.237 0.000 0.982 287 T HN 0.444 nan 8.240 nan 0.000 0.508 288 E N 2.030 122.272 120.200 0.071 0.000 2.558 288 E HA 0.233 4.582 4.350 -0.000 0.000 0.255 288 E C 1.321 177.973 176.600 0.088 0.000 0.968 288 E CA 1.233 57.666 56.400 0.054 0.000 0.939 288 E CB -0.024 29.680 29.700 0.006 0.000 0.921 288 E HN 0.671 nan 8.360 nan 0.000 0.477 289 G N 4.170 113.043 108.800 0.122 0.000 2.159 289 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 289 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 289 G C 0.295 175.265 174.900 0.117 0.000 0.977 289 G CA 0.515 45.679 45.100 0.107 0.000 0.652 289 G HN 0.472 nan 8.290 nan 0.000 0.531 290 K N 0.000 120.506 120.400 0.176 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.333 56.287 0.077 0.000 0.838 290 K CB 0.000 32.528 32.500 0.047 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543