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 1hti_1_A DATA FIRST_RESID 1 DATA SEQUENCE APSRKFFVGG NWKMNGRKQS LGELIGTLNA AKVPADTEVV CAPPTAYIDF DATA SEQUENCE ARQKLDPKIA VAAQNCYKVT NGAFTGEISP GMIKDCGATW VVLGHSERRH DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFEQTKVI DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKSNVSDAV DATA SEQUENCE AQSTRIIYGG SVTGATCKEL ASQPDVDGFL VGGASLKPEF VDIINAKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.724 nan 4.420 nan 0.000 0.286 2 P C -0.434 176.888 177.300 0.037 0.000 1.292 2 P CA -0.559 62.561 63.100 0.033 0.000 0.842 2 P CB 1.749 33.475 31.700 0.043 0.000 1.207 3 S N -0.331 115.397 115.700 0.045 0.000 2.383 3 S HA 0.258 4.676 4.470 -0.087 0.000 0.227 3 S C 0.313 174.956 174.600 0.073 0.000 1.261 3 S CA -0.438 57.794 58.200 0.053 0.000 1.262 3 S CB -0.373 62.855 63.200 0.046 0.000 0.992 3 S HN 0.317 nan 8.310 nan 0.000 0.491 4 R N 2.753 123.302 120.500 0.081 0.000 2.210 4 R HA 0.220 4.508 4.340 -0.087 0.000 0.338 4 R C 0.051 176.435 176.300 0.139 0.000 1.062 4 R CA -0.231 55.934 56.100 0.108 0.000 0.902 4 R CB 0.288 30.650 30.300 0.104 0.000 1.050 4 R HN 0.222 nan 8.270 nan 0.000 0.461 5 K N 4.138 124.633 120.400 0.158 0.000 2.368 5 K HA 0.028 4.296 4.320 -0.087 0.000 0.282 5 K C -0.735 176.027 176.600 0.270 0.000 1.035 5 K CA -0.312 56.090 56.287 0.192 0.000 0.973 5 K CB 0.417 33.024 32.500 0.179 0.000 0.957 5 K HN 0.359 nan 8.250 nan 0.000 0.474 6 F N 5.520 125.524 119.950 0.091 0.000 2.495 6 F HA 0.232 4.709 4.527 -0.084 0.000 0.365 6 F C -0.919 174.954 175.800 0.122 0.000 1.090 6 F CA -0.538 57.513 58.000 0.085 0.000 1.235 6 F CB 0.192 39.218 39.000 0.043 0.000 1.119 6 F HN 0.469 nan 8.300 nan 0.000 0.562 7 F N 6.666 126.457 119.950 -0.264 0.000 2.480 7 F HA 0.626 5.099 4.527 -0.090 0.000 0.329 7 F C -1.330 174.160 175.800 -0.517 0.000 1.091 7 F CA -0.850 56.968 58.000 -0.303 0.000 0.972 7 F CB 1.533 40.420 39.000 -0.188 0.000 1.150 7 F HN 0.306 nan 8.300 nan 0.000 0.467 8 V N 5.957 125.354 119.914 -0.862 0.000 2.663 8 V HA 0.728 4.795 4.120 -0.087 0.000 0.286 8 V C -0.862 174.975 176.094 -0.428 0.000 1.085 8 V CA 0.061 62.069 62.300 -0.488 0.000 0.916 8 V CB 1.009 32.578 31.823 -0.423 0.000 1.039 8 V HN 1.055 nan 8.190 nan 0.000 0.453 9 G N 3.706 112.368 108.800 -0.230 0.000 2.417 9 G HA2 0.718 4.626 3.960 -0.087 0.000 0.334 9 G HA3 0.718 4.626 3.960 -0.087 0.000 0.334 9 G C -0.066 174.929 174.900 0.159 0.000 1.150 9 G CA -0.387 44.649 45.100 -0.107 0.000 0.923 9 G HN 1.399 nan 8.290 nan 0.000 0.485 10 G N -0.069 108.753 108.800 0.037 0.000 2.417 10 G HA2 0.404 4.312 3.960 -0.087 0.000 0.320 10 G HA3 0.404 4.312 3.960 -0.087 0.000 0.320 10 G C -0.734 174.046 174.900 -0.200 0.000 1.204 10 G CA -0.603 44.372 45.100 -0.208 0.000 0.923 10 G HN 0.537 nan 8.290 nan 0.000 0.466 11 N N 2.087 120.746 118.700 -0.068 0.000 2.462 11 N HA 0.176 4.864 4.740 -0.087 0.000 0.242 11 N C 0.598 176.170 175.510 0.103 0.000 1.010 11 N CA -1.001 52.005 53.050 -0.072 0.000 0.939 11 N CB 0.562 39.022 38.487 -0.044 0.000 1.127 11 N HN 0.517 nan 8.380 nan 0.000 0.509 12 W N 3.633 124.861 121.300 -0.120 0.000 2.519 12 W HA 0.132 4.738 4.660 -0.090 0.000 0.266 12 W C 1.086 177.568 176.519 -0.062 0.000 1.253 12 W CA -0.117 57.170 57.345 -0.097 0.000 1.274 12 W CB -0.598 28.822 29.460 -0.066 0.000 1.114 12 W HN 0.564 nan 8.180 nan 0.000 0.596 13 K N -1.643 118.834 120.400 0.128 0.000 2.147 13 K HA -0.328 3.940 4.320 -0.087 0.000 0.295 13 K C 0.253 176.902 176.600 0.081 0.000 1.670 13 K CA 1.355 57.672 56.287 0.050 0.000 0.554 13 K CB -1.606 30.918 32.500 0.040 0.000 0.875 13 K HN 0.053 nan 8.250 nan 0.000 0.734 14 M N 2.387 122.029 119.600 0.070 0.000 2.901 14 M HA 0.228 4.656 4.480 -0.087 0.000 0.294 14 M C -1.409 174.942 176.300 0.085 0.000 1.255 14 M CA -0.132 55.212 55.300 0.073 0.000 1.274 14 M CB 0.078 32.708 32.600 0.051 0.000 1.173 14 M HN 0.340 nan 8.290 nan 0.000 0.525 15 N N 2.843 121.616 118.700 0.122 0.000 2.503 15 N HA 0.681 5.369 4.740 -0.087 0.000 0.287 15 N C -0.999 174.574 175.510 0.105 0.000 1.096 15 N CA 0.007 53.108 53.050 0.085 0.000 0.936 15 N CB 2.241 40.751 38.487 0.039 0.000 1.570 15 N HN 0.835 nan 8.380 nan 0.000 0.504 16 G N 1.504 110.348 108.800 0.074 0.000 2.459 16 G HA2 -0.038 3.870 3.960 -0.087 0.000 0.685 16 G HA3 -0.038 3.870 3.960 -0.087 0.000 0.685 16 G C -1.465 173.468 174.900 0.054 0.000 1.303 16 G CA -0.959 44.146 45.100 0.008 0.000 0.907 16 G HN 0.443 nan 8.290 nan 0.000 0.632 17 R N -0.347 120.083 120.500 -0.117 0.000 2.930 17 R HA 0.515 4.803 4.340 -0.087 0.000 0.257 17 R C 0.907 176.896 176.300 -0.519 0.000 1.107 17 R CA -0.868 55.124 56.100 -0.180 0.000 0.999 17 R CB 0.982 31.242 30.300 -0.066 0.000 1.209 17 R HN 0.586 nan 8.270 nan 0.000 0.486 18 K N 0.830 120.831 120.400 -0.664 0.000 2.442 18 K HA -0.131 4.137 4.320 -0.087 0.000 0.198 18 K C 1.731 178.134 176.600 -0.328 0.000 1.044 18 K CA 1.288 57.060 56.287 -0.859 0.000 0.948 18 K CB 0.194 32.100 32.500 -0.990 0.000 0.762 18 K HN 0.391 nan 8.250 nan 0.000 0.472 19 Q N 0.157 119.838 119.800 -0.197 0.000 1.984 19 Q HA -0.107 4.181 4.340 -0.087 0.000 0.196 19 Q C 2.286 178.238 176.000 -0.080 0.000 0.975 19 Q CA 1.912 57.658 55.803 -0.095 0.000 0.827 19 Q CB 0.119 28.811 28.738 -0.078 0.000 0.894 19 Q HN 0.342 nan 8.270 nan 0.000 0.438 20 S N 0.647 116.278 115.700 -0.115 0.000 2.370 20 S HA -0.180 4.238 4.470 -0.087 0.000 0.226 20 S C 1.896 176.401 174.600 -0.157 0.000 1.033 20 S CA 1.012 59.136 58.200 -0.127 0.000 1.011 20 S CB -0.453 62.665 63.200 -0.137 0.000 0.852 20 S HN 0.178 nan 8.310 nan 0.000 0.457 21 L N 2.377 123.500 121.223 -0.166 0.000 2.044 21 L HA 0.200 4.488 4.340 -0.087 0.000 0.205 21 L C 2.675 179.534 176.870 -0.018 0.000 1.075 21 L CA 1.709 56.444 54.840 -0.176 0.000 0.747 21 L CB -1.348 40.656 42.059 -0.092 0.000 0.903 21 L HN 0.422 nan 8.230 nan 0.000 0.435 22 G N -1.303 107.594 108.800 0.162 0.000 2.440 22 G HA2 -0.262 3.646 3.960 -0.087 0.000 0.218 22 G HA3 -0.262 3.646 3.960 -0.087 0.000 0.218 22 G C 1.447 176.359 174.900 0.020 0.000 1.154 22 G CA 0.815 46.013 45.100 0.164 0.000 0.767 22 G HN 0.466 nan 8.290 nan 0.000 0.552 23 E N -0.290 119.898 120.200 -0.020 0.000 2.058 23 E HA -0.132 4.166 4.350 -0.087 0.000 0.194 23 E C 2.421 178.979 176.600 -0.069 0.000 0.997 23 E CA 1.008 57.382 56.400 -0.043 0.000 0.801 23 E CB -0.215 29.451 29.700 -0.057 0.000 0.746 23 E HN 0.372 nan 8.360 nan 0.000 0.450 24 L N 1.304 122.448 121.223 -0.132 0.000 2.056 24 L HA -0.129 4.158 4.340 -0.087 0.000 0.207 24 L C 2.078 178.901 176.870 -0.079 0.000 1.078 24 L CA 1.396 56.140 54.840 -0.160 0.000 0.749 24 L CB -0.302 41.543 42.059 -0.357 0.000 0.901 24 L HN 0.093 nan 8.230 nan 0.000 0.433 25 I N -0.181 120.360 120.570 -0.049 0.000 2.194 25 I HA -0.290 3.828 4.170 -0.087 0.000 0.246 25 I C 2.515 178.643 176.117 0.019 0.000 1.093 25 I CA 1.362 62.680 61.300 0.030 0.000 1.355 25 I CB -1.321 36.679 38.000 0.001 0.000 1.046 25 I HN 0.461 nan 8.210 nan 0.000 0.413 26 G N 0.346 109.144 108.800 -0.003 0.000 2.514 26 G HA2 -0.281 3.627 3.960 -0.087 0.000 0.217 26 G HA3 -0.281 3.627 3.960 -0.087 0.000 0.217 26 G C 1.637 176.543 174.900 0.009 0.000 1.198 26 G CA 1.612 46.712 45.100 0.000 0.000 0.780 26 G HN 0.282 nan 8.290 nan 0.000 0.565 27 T N 1.155 115.713 114.554 0.006 0.000 2.652 27 T HA -0.075 4.223 4.350 -0.087 0.000 0.267 27 T C 2.372 177.095 174.700 0.039 0.000 1.039 27 T CA 1.049 63.158 62.100 0.016 0.000 1.153 27 T CB -0.328 68.544 68.868 0.008 0.000 0.863 27 T HN 0.119 nan 8.240 nan 0.000 0.428 28 L N 1.045 122.306 121.223 0.063 0.000 2.129 28 L HA -0.181 4.107 4.340 -0.087 0.000 0.212 28 L C 2.188 179.105 176.870 0.078 0.000 1.087 28 L CA 1.158 56.063 54.840 0.109 0.000 0.757 28 L CB -0.413 41.746 42.059 0.168 0.000 0.896 28 L HN 0.268 nan 8.230 nan 0.000 0.434 29 N N -0.579 118.152 118.700 0.052 0.000 2.376 29 N HA -0.012 4.676 4.740 -0.087 0.000 0.177 29 N C 1.563 177.088 175.510 0.024 0.000 1.024 29 N CA 1.104 54.175 53.050 0.034 0.000 0.893 29 N CB 0.060 38.560 38.487 0.022 0.000 0.980 29 N HN 0.244 nan 8.380 nan 0.000 0.439 30 A N -0.027 122.806 122.820 0.021 0.000 2.195 30 A HA 0.520 4.787 4.320 -0.087 0.000 0.210 30 A C 1.095 178.688 177.584 0.015 0.000 1.165 30 A CA 0.034 52.080 52.037 0.015 0.000 0.806 30 A CB -0.205 18.802 19.000 0.012 0.000 0.847 30 A HN 0.227 nan 8.150 nan 0.000 0.482 31 A N 1.038 123.870 122.820 0.021 0.000 2.406 31 A HA 0.462 4.729 4.320 -0.087 0.000 0.243 31 A C 0.332 177.922 177.584 0.010 0.000 1.082 31 A CA 0.017 52.064 52.037 0.016 0.000 0.786 31 A CB 0.064 19.078 19.000 0.024 0.000 1.029 31 A HN 0.513 nan 8.150 nan 0.000 0.495 32 K N 0.961 121.363 120.400 0.003 0.000 2.376 32 K HA 0.565 4.833 4.320 -0.087 0.000 0.257 32 K C -0.650 175.947 176.600 -0.004 0.000 0.939 32 K CA -0.672 55.616 56.287 0.003 0.000 0.809 32 K CB 1.448 33.951 32.500 0.005 0.000 1.121 32 K HN 0.657 nan 8.250 nan 0.000 0.425 33 V N 0.204 120.115 119.914 -0.005 0.000 2.649 33 V HA 0.338 4.405 4.120 -0.087 0.000 0.292 33 V C -2.307 173.794 176.094 0.012 0.000 1.055 33 V CA -1.503 60.792 62.300 -0.008 0.000 1.023 33 V CB 0.118 31.931 31.823 -0.016 0.000 0.992 33 V HN 0.668 nan 8.190 nan 0.000 0.480 34 P HA 0.192 nan 4.420 nan 0.000 0.270 34 P C 0.593 177.918 177.300 0.042 0.000 1.221 34 P CA 0.570 63.691 63.100 0.035 0.000 0.788 34 P CB 0.509 32.240 31.700 0.052 0.000 0.904 35 A N 0.751 123.595 122.820 0.039 0.000 2.081 35 A HA -0.089 4.178 4.320 -0.087 0.000 0.214 35 A C 1.795 179.415 177.584 0.060 0.000 1.158 35 A CA 1.416 53.479 52.037 0.044 0.000 0.724 35 A CB -0.912 18.108 19.000 0.034 0.000 0.826 35 A HN 0.587 nan 8.150 nan 0.000 0.463 36 D N 0.010 120.451 120.400 0.067 0.000 2.277 36 D HA -0.040 4.548 4.640 -0.087 0.000 0.208 36 D C 0.995 177.380 176.300 0.142 0.000 0.962 36 D CA 1.365 55.419 54.000 0.091 0.000 0.865 36 D CB -0.029 40.809 40.800 0.063 0.000 0.939 36 D HN 0.439 nan 8.370 nan 0.000 0.510 37 T N -2.306 112.330 114.554 0.137 0.000 2.925 37 T HA 0.509 4.807 4.350 -0.087 0.000 0.285 37 T C -0.354 174.374 174.700 0.047 0.000 1.021 37 T CA -1.003 61.184 62.100 0.146 0.000 1.042 37 T CB 1.925 70.919 68.868 0.210 0.000 1.037 37 T HN 0.042 nan 8.240 nan 0.000 0.481 38 E N 1.741 121.927 120.200 -0.024 0.000 2.207 38 E HA 0.509 4.807 4.350 -0.087 0.000 0.250 38 E C -1.343 175.026 176.600 -0.385 0.000 0.890 38 E CA -0.794 55.546 56.400 -0.100 0.000 0.749 38 E CB 0.997 30.739 29.700 0.070 0.000 1.193 38 E HN 0.561 nan 8.360 nan 0.000 0.423 39 V N 4.774 124.516 119.914 -0.286 0.000 2.432 39 V HA 0.343 4.410 4.120 -0.087 0.000 0.275 39 V C -0.139 175.779 176.094 -0.294 0.000 1.043 39 V CA -0.577 61.527 62.300 -0.327 0.000 0.925 39 V CB 1.399 33.120 31.823 -0.171 0.000 0.985 39 V HN 0.494 nan 8.190 nan 0.000 0.466 40 V N 4.031 123.711 119.914 -0.391 0.000 2.604 40 V HA 0.461 4.529 4.120 -0.087 0.000 0.305 40 V C -0.279 175.705 176.094 -0.183 0.000 1.043 40 V CA -0.473 61.648 62.300 -0.299 0.000 0.888 40 V CB 2.063 33.547 31.823 -0.566 0.000 0.995 40 V HN 0.991 nan 8.190 nan 0.000 0.429 41 C N 3.239 122.408 119.300 -0.219 0.000 2.411 41 C HA 0.820 5.228 4.460 -0.087 0.000 0.330 41 C C 0.678 175.302 174.990 -0.611 0.000 1.224 41 C CA -0.727 58.004 59.018 -0.479 0.000 1.770 41 C CB 1.093 28.459 27.740 -0.623 0.000 2.297 41 C HN 0.971 nan 8.230 nan 0.000 0.507 42 A N 3.979 126.323 122.820 -0.794 0.000 2.801 42 A HA 0.596 4.864 4.320 -0.087 0.000 0.344 42 A C -2.698 174.542 177.584 -0.573 0.000 1.322 42 A CA -1.098 50.621 52.037 -0.529 0.000 0.913 42 A CB -0.373 18.440 19.000 -0.311 0.000 1.140 42 A HN 0.681 nan 8.150 nan 0.000 0.487 43 P HA 0.178 nan 4.420 nan 0.000 0.267 43 P C -2.573 174.771 177.300 0.074 0.000 1.200 43 P CA -0.788 62.246 63.100 -0.110 0.000 0.772 43 P CB -0.082 31.608 31.700 -0.017 0.000 0.855 44 P HA -0.097 nan 4.420 nan 0.000 0.259 44 P C 0.861 178.182 177.300 0.034 0.000 1.163 44 P CA 0.917 64.087 63.100 0.116 0.000 0.760 44 P CB -0.217 31.587 31.700 0.173 0.000 0.762 45 T N 2.608 117.143 114.554 -0.031 0.000 2.774 45 T HA -0.320 3.977 4.350 -0.087 0.000 0.264 45 T C 1.676 176.330 174.700 -0.076 0.000 1.037 45 T CA 2.111 64.182 62.100 -0.048 0.000 1.152 45 T CB -0.520 68.307 68.868 -0.067 0.000 0.842 45 T HN 0.523 nan 8.240 nan 0.000 0.483 46 A N -0.012 122.690 122.820 -0.197 0.000 2.067 46 A HA 0.033 4.300 4.320 -0.087 0.000 0.219 46 A C 1.227 178.629 177.584 -0.303 0.000 1.158 46 A CA 0.857 52.688 52.037 -0.343 0.000 0.661 46 A CB -0.402 18.224 19.000 -0.622 0.000 0.801 46 A HN 0.627 nan 8.150 nan 0.000 0.452 47 Y N -1.338 119.028 120.300 0.109 0.000 2.696 47 Y HA 0.399 4.914 4.550 -0.058 0.000 0.260 47 Y C 1.224 177.240 175.900 0.193 0.000 1.165 47 Y CA -1.112 57.122 58.100 0.225 0.000 1.189 47 Y CB -0.339 38.328 38.460 0.346 0.000 1.180 47 Y HN 0.186 nan 8.280 nan 0.000 0.538 48 I N -0.359 120.325 120.570 0.190 0.000 2.676 48 I HA -0.175 3.943 4.170 -0.087 0.000 0.259 48 I C 1.888 178.070 176.117 0.108 0.000 1.194 48 I CA 1.233 62.598 61.300 0.108 0.000 1.473 48 I CB 0.188 38.213 38.000 0.042 0.000 1.096 48 I HN 0.151 nan 8.210 nan 0.000 0.443 49 D N 0.652 121.139 120.400 0.145 0.000 2.144 49 D HA -0.190 4.398 4.640 -0.087 0.000 0.207 49 D C 1.987 178.375 176.300 0.147 0.000 0.970 49 D CA 1.023 55.096 54.000 0.121 0.000 0.853 49 D CB -0.114 40.756 40.800 0.118 0.000 1.007 49 D HN 0.211 nan 8.370 nan 0.000 0.469 50 F N 1.594 121.619 119.950 0.124 0.000 2.063 50 F HA -0.242 4.230 4.527 -0.092 0.000 0.298 50 F C 1.988 177.849 175.800 0.103 0.000 1.109 50 F CA 2.366 60.442 58.000 0.126 0.000 1.212 50 F CB -0.726 38.395 39.000 0.201 0.000 0.973 50 F HN -0.004 nan 8.300 nan 0.000 0.480 51 A N 0.423 123.147 122.820 -0.160 0.000 1.877 51 A HA -0.203 4.064 4.320 -0.087 0.000 0.216 51 A C 2.239 179.724 177.584 -0.165 0.000 1.186 51 A CA 1.891 53.784 52.037 -0.240 0.000 0.620 51 A CB -0.881 18.129 19.000 0.017 0.000 0.822 51 A HN 0.432 nan 8.150 nan 0.000 0.443 52 R N 0.036 120.493 120.500 -0.072 0.000 2.096 52 R HA -0.114 4.174 4.340 -0.087 0.000 0.235 52 R C 2.201 178.465 176.300 -0.059 0.000 1.127 52 R CA 2.071 58.143 56.100 -0.047 0.000 0.968 52 R CB -0.686 29.607 30.300 -0.012 0.000 0.861 52 R HN 0.712 nan 8.270 nan 0.000 0.440 53 Q N -0.259 119.497 119.800 -0.073 0.000 2.084 53 Q HA -0.106 4.182 4.340 -0.087 0.000 0.202 53 Q C 1.558 177.496 176.000 -0.103 0.000 0.978 53 Q CA 1.704 57.468 55.803 -0.064 0.000 0.844 53 Q CB 0.032 28.749 28.738 -0.035 0.000 0.898 53 Q HN 0.303 nan 8.270 nan 0.000 0.426 54 K N -0.369 119.910 120.400 -0.202 0.000 2.426 54 K HA 0.054 4.322 4.320 -0.087 0.000 0.193 54 K C -0.068 176.467 176.600 -0.108 0.000 1.028 54 K CA -0.103 56.077 56.287 -0.179 0.000 1.047 54 K CB 0.372 32.691 32.500 -0.302 0.000 0.821 54 K HN 0.003 nan 8.250 nan 0.000 0.513 55 L N 1.529 122.703 121.223 -0.083 0.000 2.343 55 L HA 0.203 4.491 4.340 -0.087 0.000 0.275 55 L C -0.594 176.270 176.870 -0.010 0.000 1.056 55 L CA -0.411 54.412 54.840 -0.029 0.000 0.804 55 L CB 1.328 43.380 42.059 -0.011 0.000 1.203 55 L HN -0.081 nan 8.230 nan 0.000 0.440 56 D N 5.388 125.792 120.400 0.008 0.000 2.487 56 D HA 0.074 4.662 4.640 -0.087 0.000 0.243 56 D C -1.435 174.875 176.300 0.017 0.000 1.154 56 D CA -0.475 53.533 54.000 0.012 0.000 0.876 56 D CB 1.081 41.892 40.800 0.019 0.000 1.161 56 D HN 0.403 nan 8.370 nan 0.000 0.478 57 P HA -0.215 nan 4.420 nan 0.000 0.223 57 P C 0.611 177.931 177.300 0.033 0.000 1.144 57 P CA 1.088 64.203 63.100 0.025 0.000 0.783 57 P CB -0.033 31.680 31.700 0.022 0.000 0.771 58 K N -0.390 120.027 120.400 0.029 0.000 2.574 58 K HA 0.040 4.308 4.320 -0.087 0.000 0.193 58 K C 0.796 177.414 176.600 0.029 0.000 1.035 58 K CA 0.549 56.854 56.287 0.030 0.000 0.982 58 K CB -0.329 32.185 32.500 0.024 0.000 0.795 58 K HN 0.196 nan 8.250 nan 0.000 0.491 59 I N 1.560 122.150 120.570 0.033 0.000 2.465 59 I HA 0.343 4.461 4.170 -0.087 0.000 0.291 59 I C -0.599 175.542 176.117 0.040 0.000 1.014 59 I CA -1.248 60.071 61.300 0.032 0.000 1.093 59 I CB 1.921 39.953 38.000 0.052 0.000 1.267 59 I HN 0.053 nan 8.210 nan 0.000 0.431 60 A N 6.141 128.992 122.820 0.051 0.000 2.301 60 A HA 0.682 4.950 4.320 -0.087 0.000 0.312 60 A C -0.317 177.306 177.584 0.065 0.000 1.182 60 A CA -0.423 51.679 52.037 0.110 0.000 0.826 60 A CB 1.174 20.349 19.000 0.291 0.000 1.134 60 A HN 0.471 nan 8.150 nan 0.000 0.501 61 V N 0.914 120.864 119.914 0.060 0.000 2.904 61 V HA 0.664 4.731 4.120 -0.087 0.000 0.305 61 V C 0.659 176.796 176.094 0.072 0.000 1.067 61 V CA 0.542 62.837 62.300 -0.008 0.000 1.044 61 V CB 1.539 33.348 31.823 -0.025 0.000 1.050 61 V HN 1.286 nan 8.190 nan 0.000 0.475 62 A N 2.641 125.459 122.820 -0.005 0.000 2.515 62 A HA 0.905 5.173 4.320 -0.087 0.000 0.298 62 A C -0.431 177.147 177.584 -0.010 0.000 1.059 62 A CA -0.208 51.872 52.037 0.072 0.000 0.698 62 A CB 1.639 20.664 19.000 0.042 0.000 1.289 62 A HN 1.274 nan 8.150 nan 0.000 0.404 63 A N 0.269 123.103 122.820 0.025 0.000 2.279 63 A HA 0.584 4.851 4.320 -0.087 0.000 0.303 63 A C 0.443 178.015 177.584 -0.020 0.000 1.108 63 A CA -0.354 51.678 52.037 -0.009 0.000 0.830 63 A CB 0.411 19.414 19.000 0.005 0.000 1.106 63 A HN 0.858 nan 8.150 nan 0.000 0.493 64 Q N -0.281 119.492 119.800 -0.046 0.000 2.425 64 Q HA 0.101 4.389 4.340 -0.087 0.000 0.204 64 Q C -0.230 175.748 176.000 -0.038 0.000 0.933 64 Q CA 0.437 56.203 55.803 -0.062 0.000 0.939 64 Q CB 0.182 28.862 28.738 -0.097 0.000 1.044 64 Q HN 0.701 nan 8.270 nan 0.000 0.513 65 N N -0.808 117.881 118.700 -0.017 0.000 3.521 65 N HA 0.224 4.912 4.740 -0.087 0.000 0.228 65 N C -1.957 173.560 175.510 0.012 0.000 1.328 65 N CA -0.611 52.439 53.050 0.000 0.000 0.907 65 N CB 1.015 39.490 38.487 -0.019 0.000 1.487 65 N HN 0.120 nan 8.380 nan 0.000 0.503 66 C N -0.746 118.576 119.300 0.037 0.000 3.318 66 C HA 0.757 5.165 4.460 -0.087 0.000 0.322 66 C C -1.186 173.880 174.990 0.127 0.000 1.398 66 C CA -1.006 58.049 59.018 0.062 0.000 1.339 66 C CB 0.413 28.181 27.740 0.047 0.000 1.668 66 C HN 0.669 nan 8.230 nan 0.000 0.462 67 Y N 1.415 121.687 120.300 -0.046 0.000 2.568 67 Y HA 0.561 5.073 4.550 -0.063 0.000 0.327 67 Y C 1.519 177.374 175.900 -0.074 0.000 1.163 67 Y CA -0.860 57.171 58.100 -0.115 0.000 1.219 67 Y CB 1.418 39.739 38.460 -0.231 0.000 1.308 67 Y HN 0.896 nan 8.280 nan 0.000 0.503 68 K N 0.481 120.447 120.400 -0.724 0.000 2.505 68 K HA 0.303 4.571 4.320 -0.087 0.000 0.192 68 K C -0.800 175.285 176.600 -0.858 0.000 1.025 68 K CA 0.392 56.311 56.287 -0.613 0.000 1.086 68 K CB 0.038 32.096 32.500 -0.736 0.000 0.840 68 K HN 0.235 nan 8.250 nan 0.000 0.514 69 V N 0.771 120.316 119.914 -0.615 0.000 3.126 69 V HA 0.080 4.148 4.120 -0.087 0.000 0.314 69 V C 0.929 176.969 176.094 -0.090 0.000 1.138 69 V CA -0.621 61.410 62.300 -0.449 0.000 1.034 69 V CB 2.301 33.984 31.823 -0.232 0.000 1.075 69 V HN 0.378 nan 8.190 nan 0.000 0.442 70 T N 0.196 114.771 114.554 0.034 0.000 2.937 70 T HA 0.163 4.461 4.350 -0.087 0.000 0.260 70 T C 0.506 175.274 174.700 0.114 0.000 1.051 70 T CA 0.551 62.731 62.100 0.133 0.000 1.141 70 T CB -0.063 68.867 68.868 0.103 0.000 0.879 70 T HN 0.519 nan 8.240 nan 0.000 0.459 71 N N 0.020 118.790 118.700 0.118 0.000 2.555 71 N HA 0.557 5.245 4.740 -0.087 0.000 0.265 71 N C -0.777 174.854 175.510 0.202 0.000 1.135 71 N CA -0.210 52.922 53.050 0.136 0.000 0.925 71 N CB 2.465 41.004 38.487 0.088 0.000 1.662 71 N HN 0.478 nan 8.380 nan 0.000 0.489 72 G N -0.613 108.340 108.800 0.255 0.000 2.428 72 G HA2 0.546 4.453 3.960 -0.087 0.000 0.304 72 G HA3 0.546 4.453 3.960 -0.087 0.000 0.304 72 G C -1.670 173.246 174.900 0.028 0.000 1.303 72 G CA -0.347 44.913 45.100 0.268 0.000 0.825 72 G HN 0.506 nan 8.290 nan 0.000 0.484 73 A N 0.008 122.598 122.820 -0.383 0.000 3.078 73 A HA 0.673 4.941 4.320 -0.087 0.000 0.279 73 A C -0.923 175.988 177.584 -1.121 0.000 1.594 73 A CA -0.259 51.458 52.037 -0.533 0.000 1.301 73 A CB -1.078 17.645 19.000 -0.462 0.000 1.162 73 A HN 0.608 nan 8.150 nan 0.000 0.585 74 F N 0.626 120.526 119.950 -0.083 0.000 2.584 74 F HA 0.194 4.655 4.527 -0.110 0.000 0.328 74 F C 0.709 176.414 175.800 -0.159 0.000 1.407 74 F CA -0.511 57.384 58.000 -0.176 0.000 1.145 74 F CB 0.749 39.568 39.000 -0.302 0.000 1.440 74 F HN 0.190 nan 8.300 nan 0.000 0.580 75 T N 1.133 115.651 114.554 -0.060 0.000 2.800 75 T HA 0.328 4.626 4.350 -0.087 0.000 0.283 75 T C 1.154 175.825 174.700 -0.048 0.000 0.999 75 T CA 1.750 63.818 62.100 -0.053 0.000 1.176 75 T CB 0.381 69.208 68.868 -0.068 0.000 0.973 75 T HN 0.976 nan 8.240 nan 0.000 0.519 76 G N 3.193 111.964 108.800 -0.049 0.000 2.307 76 G HA2 -0.155 3.752 3.960 -0.087 0.000 0.210 76 G HA3 -0.155 3.752 3.960 -0.087 0.000 0.210 76 G C -0.044 174.812 174.900 -0.074 0.000 1.005 76 G CA -0.562 44.497 45.100 -0.069 0.000 0.634 76 G HN 0.603 nan 8.290 nan 0.000 0.496 77 E N 0.832 120.997 120.200 -0.059 0.000 2.283 77 E HA 0.681 4.979 4.350 -0.087 0.000 0.267 77 E C 0.479 177.077 176.600 -0.004 0.000 1.045 77 E CA -0.256 56.111 56.400 -0.056 0.000 0.884 77 E CB 1.858 31.487 29.700 -0.118 0.000 1.106 77 E HN 0.894 nan 8.360 nan 0.000 0.408 78 I N -2.312 118.265 120.570 0.011 0.000 2.689 78 I HA 0.541 4.658 4.170 -0.087 0.000 0.299 78 I C -0.209 175.946 176.117 0.064 0.000 1.059 78 I CA -0.941 60.377 61.300 0.030 0.000 1.055 78 I CB 2.254 40.259 38.000 0.009 0.000 1.243 78 I HN 0.326 nan 8.210 nan 0.000 0.425 79 S N 2.482 118.224 115.700 0.070 0.000 2.593 79 S HA 0.613 5.031 4.470 -0.087 0.000 0.297 79 S C -2.117 172.513 174.600 0.051 0.000 1.112 79 S CA -1.449 56.807 58.200 0.094 0.000 1.043 79 S CB 1.666 64.936 63.200 0.117 0.000 1.054 79 S HN 0.567 nan 8.310 nan 0.000 0.516 80 P HA -0.150 nan 4.420 nan 0.000 0.220 80 P C 1.654 178.929 177.300 -0.041 0.000 1.155 80 P CA 2.145 65.217 63.100 -0.046 0.000 0.880 80 P CB -0.382 31.224 31.700 -0.157 0.000 0.790 81 G N -1.340 107.448 108.800 -0.020 0.000 2.421 81 G HA2 -0.271 3.637 3.960 -0.087 0.000 0.216 81 G HA3 -0.271 3.637 3.960 -0.087 0.000 0.216 81 G C 1.498 176.397 174.900 -0.001 0.000 1.171 81 G CA 1.036 46.129 45.100 -0.012 0.000 0.775 81 G HN 0.214 nan 8.290 nan 0.000 0.543 82 M N -0.010 119.598 119.600 0.014 0.000 2.080 82 M HA -0.006 4.422 4.480 -0.087 0.000 0.260 82 M C 2.571 178.876 176.300 0.007 0.000 1.068 82 M CA 1.313 56.622 55.300 0.015 0.000 1.109 82 M CB -0.375 32.238 32.600 0.022 0.000 1.342 82 M HN 0.222 nan 8.290 nan 0.000 0.405 83 I N -0.303 120.269 120.570 0.003 0.000 2.163 83 I HA -0.338 3.779 4.170 -0.087 0.000 0.243 83 I C 2.429 178.542 176.117 -0.007 0.000 1.085 83 I CA 1.471 62.770 61.300 -0.001 0.000 1.347 83 I CB -0.486 37.512 38.000 -0.004 0.000 1.044 83 I HN 0.263 nan 8.210 nan 0.000 0.408 84 K N 0.382 120.769 120.400 -0.021 0.000 2.211 84 K HA -0.216 4.051 4.320 -0.087 0.000 0.203 84 K C 1.577 178.167 176.600 -0.017 0.000 1.050 84 K CA 1.407 57.676 56.287 -0.030 0.000 0.945 84 K CB -0.040 32.431 32.500 -0.048 0.000 0.732 84 K HN 0.181 nan 8.250 nan 0.000 0.451 85 D N -0.642 119.753 120.400 -0.008 0.000 2.312 85 D HA -0.084 4.504 4.640 -0.087 0.000 0.211 85 D C 0.946 177.249 176.300 0.005 0.000 0.964 85 D CA 0.653 54.653 54.000 -0.001 0.000 0.877 85 D CB 0.154 40.956 40.800 0.004 0.000 0.924 85 D HN 0.167 nan 8.370 nan 0.000 0.515 86 C N -0.920 118.385 119.300 0.008 0.000 2.618 86 C HA 0.459 4.867 4.460 -0.087 0.000 0.264 86 C C 1.832 176.828 174.990 0.011 0.000 1.334 86 C CA 0.535 59.562 59.018 0.015 0.000 1.731 86 C CB -0.801 26.951 27.740 0.021 0.000 1.852 86 C HN 0.608 nan 8.230 nan 0.000 0.566 87 G N 0.370 109.172 108.800 0.003 0.000 2.141 87 G HA2 -0.036 3.871 3.960 -0.087 0.000 0.231 87 G HA3 -0.036 3.871 3.960 -0.087 0.000 0.231 87 G C 0.048 174.950 174.900 0.004 0.000 0.984 87 G CA 0.204 45.304 45.100 0.001 0.000 0.660 87 G HN 0.871 nan 8.290 nan 0.000 0.525 88 A N -0.123 122.700 122.820 0.006 0.000 2.304 88 A HA 0.835 5.103 4.320 -0.087 0.000 0.301 88 A C 1.248 178.835 177.584 0.006 0.000 1.132 88 A CA 0.975 53.025 52.037 0.022 0.000 0.819 88 A CB 0.818 19.833 19.000 0.024 0.000 1.094 88 A HN 1.388 nan 8.150 nan 0.000 0.492 89 T N -2.760 111.813 114.554 0.031 0.000 3.043 89 T HA 0.267 4.564 4.350 -0.087 0.000 0.272 89 T C -0.297 174.275 174.700 -0.214 0.000 0.990 89 T CA -0.065 61.973 62.100 -0.103 0.000 0.897 89 T CB -0.191 68.606 68.868 -0.119 0.000 1.111 89 T HN 0.546 nan 8.240 nan 0.000 0.529 90 W N 0.816 122.111 121.300 -0.007 0.000 2.844 90 W HA 0.703 5.307 4.660 -0.093 0.000 0.340 90 W C -1.230 175.278 176.519 -0.018 0.000 1.093 90 W CA -0.947 56.399 57.345 0.002 0.000 1.212 90 W CB 2.028 31.520 29.460 0.052 0.000 1.422 90 W HN -0.145 nan 8.180 nan 0.000 0.515 91 V N 2.466 122.531 119.914 0.252 0.000 2.680 91 V HA 0.502 4.570 4.120 -0.087 0.000 0.309 91 V C -0.525 175.658 176.094 0.149 0.000 1.052 91 V CA -1.246 61.135 62.300 0.135 0.000 0.908 91 V CB 1.567 33.427 31.823 0.060 0.000 1.001 91 V HN 0.258 nan 8.190 nan 0.000 0.431 92 V N 5.553 125.519 119.914 0.087 0.000 2.364 92 V HA 0.492 4.560 4.120 -0.087 0.000 0.272 92 V C -0.144 175.990 176.094 0.066 0.000 1.036 92 V CA -0.111 62.233 62.300 0.073 0.000 0.880 92 V CB 0.910 32.753 31.823 0.034 0.000 0.991 92 V HN 0.609 nan 8.190 nan 0.000 0.460 93 L N 3.064 124.328 121.223 0.068 0.000 2.350 93 L HA 0.774 5.062 4.340 -0.087 0.000 0.260 93 L C 1.073 177.973 176.870 0.052 0.000 1.015 93 L CA -0.494 54.378 54.840 0.052 0.000 0.821 93 L CB 2.008 44.081 42.059 0.022 0.000 1.370 93 L HN 0.769 nan 8.230 nan 0.000 0.416 94 G N 0.171 108.997 108.800 0.042 0.000 2.225 94 G HA2 -0.270 3.638 3.960 -0.087 0.000 0.267 94 G HA3 -0.270 3.638 3.960 -0.087 0.000 0.267 94 G C 0.167 175.071 174.900 0.006 0.000 1.024 94 G CA 0.260 45.368 45.100 0.013 0.000 0.784 94 G HN 0.772 nan 8.290 nan 0.000 0.507 95 H N 0.995 120.054 119.070 -0.019 0.000 2.652 95 H HA 0.356 4.862 4.556 -0.083 0.000 0.349 95 H C 1.998 177.305 175.328 -0.034 0.000 1.099 95 H CA 0.660 56.696 56.048 -0.019 0.000 1.417 95 H CB 1.052 30.817 29.762 0.004 0.000 1.457 95 H HN 0.286 nan 8.280 nan 0.000 0.568 96 S N 3.242 118.720 115.700 -0.370 0.000 2.392 96 S HA -0.233 4.185 4.470 -0.087 0.000 0.232 96 S C 1.464 176.068 174.600 0.008 0.000 1.041 96 S CA 1.739 59.822 58.200 -0.195 0.000 1.026 96 S CB -0.190 62.926 63.200 -0.139 0.000 0.845 96 S HN 0.773 nan 8.310 nan 0.000 0.465 97 E N 0.539 120.872 120.200 0.221 0.000 2.274 97 E HA 0.007 4.305 4.350 -0.087 0.000 0.194 97 E C 2.310 179.078 176.600 0.279 0.000 0.996 97 E CA 0.429 56.976 56.400 0.245 0.000 0.840 97 E CB 0.065 29.966 29.700 0.335 0.000 0.772 97 E HN 0.359 nan 8.360 nan 0.000 0.491 98 R N 0.550 121.231 120.500 0.302 0.000 2.055 98 R HA 0.060 4.348 4.340 -0.087 0.000 0.226 98 R C 2.071 178.450 176.300 0.132 0.000 1.135 98 R CA 0.929 57.226 56.100 0.329 0.000 0.959 98 R CB -0.569 29.851 30.300 0.199 0.000 0.854 98 R HN 0.120 nan 8.270 nan 0.000 0.431 99 R N -0.303 120.166 120.500 -0.053 0.000 2.189 99 R HA -0.050 4.238 4.340 -0.087 0.000 0.223 99 R C 1.261 177.363 176.300 -0.330 0.000 1.092 99 R CA 1.289 57.245 56.100 -0.239 0.000 0.989 99 R CB -0.092 29.936 30.300 -0.453 0.000 0.876 99 R HN 0.522 nan 8.270 nan 0.000 0.457 100 H N -2.240 116.826 119.070 -0.008 0.000 2.735 100 H HA 0.125 4.630 4.556 -0.086 0.000 0.250 100 H C 1.735 176.980 175.328 -0.138 0.000 0.948 100 H CA -0.008 56.007 56.048 -0.055 0.000 1.137 100 H CB 0.710 30.438 29.762 -0.056 0.000 1.440 100 H HN -0.137 nan 8.280 nan 0.000 0.444 101 V N 0.140 119.967 119.914 -0.145 0.000 2.599 101 V HA -0.075 3.992 4.120 -0.087 0.000 0.245 101 V C 0.519 176.187 176.094 -0.710 0.000 1.046 101 V CA 1.279 63.277 62.300 -0.503 0.000 1.065 101 V CB -0.127 31.227 31.823 -0.782 0.000 0.703 101 V HN 0.244 nan 8.190 nan 0.000 0.464 102 F N 1.056 121.031 119.950 0.042 0.000 2.730 102 F HA 0.533 5.043 4.527 -0.028 0.000 0.295 102 F C 1.737 177.552 175.800 0.025 0.000 1.143 102 F CA -0.133 57.885 58.000 0.029 0.000 1.367 102 F CB -0.462 38.553 39.000 0.025 0.000 0.970 102 F HN 0.214 nan 8.300 nan 0.000 0.514 103 G N 0.691 109.544 108.800 0.087 0.000 2.337 103 G HA2 -0.341 3.567 3.960 -0.087 0.000 0.290 103 G HA3 -0.341 3.567 3.960 -0.087 0.000 0.290 103 G C 0.223 175.171 174.900 0.080 0.000 1.003 103 G CA 0.071 45.216 45.100 0.076 0.000 0.825 103 G HN 0.477 nan 8.290 nan 0.000 0.509 104 E N 1.156 121.405 120.200 0.082 0.000 2.217 104 E HA 0.331 4.629 4.350 -0.087 0.000 0.279 104 E C 0.887 177.499 176.600 0.019 0.000 1.068 104 E CA 0.268 56.704 56.400 0.061 0.000 0.882 104 E CB 0.518 30.257 29.700 0.065 0.000 1.039 104 E HN 0.524 nan 8.360 nan 0.000 0.418 105 S N 2.654 118.371 115.700 0.028 0.000 2.585 105 S HA 0.034 4.451 4.470 -0.087 0.000 0.273 105 S C 0.762 175.364 174.600 0.004 0.000 1.339 105 S CA -0.860 57.350 58.200 0.017 0.000 1.028 105 S CB 1.370 64.586 63.200 0.027 0.000 0.906 105 S HN 0.476 nan 8.310 nan 0.000 0.528 106 D N 1.004 121.406 120.400 0.003 0.000 2.144 106 D HA -0.111 4.477 4.640 -0.087 0.000 0.199 106 D C 1.660 177.957 176.300 -0.005 0.000 0.984 106 D CA 1.234 55.233 54.000 -0.002 0.000 0.834 106 D CB -0.022 40.782 40.800 0.008 0.000 0.955 106 D HN 0.674 nan 8.370 nan 0.000 0.465 107 E N 0.732 120.932 120.200 -0.001 0.000 2.077 107 E HA -0.110 4.188 4.350 -0.087 0.000 0.193 107 E C 1.990 178.572 176.600 -0.029 0.000 0.989 107 E CA 0.237 56.631 56.400 -0.009 0.000 0.800 107 E CB -0.351 29.347 29.700 -0.004 0.000 0.746 107 E HN 0.203 nan 8.360 nan 0.000 0.452 108 L N 0.240 121.447 121.223 -0.026 0.000 2.072 108 L HA -0.110 4.178 4.340 -0.087 0.000 0.205 108 L C 2.014 178.849 176.870 -0.057 0.000 1.079 108 L CA 1.451 56.261 54.840 -0.051 0.000 0.752 108 L CB -0.521 41.529 42.059 -0.016 0.000 0.906 108 L HN 0.195 nan 8.230 nan 0.000 0.436 109 I N 0.771 121.322 120.570 -0.031 0.000 2.127 109 I HA -0.244 3.874 4.170 -0.087 0.000 0.241 109 I C 2.764 178.854 176.117 -0.046 0.000 1.075 109 I CA 1.592 62.874 61.300 -0.031 0.000 1.334 109 I CB -0.939 37.049 38.000 -0.020 0.000 1.040 109 I HN 0.349 nan 8.210 nan 0.000 0.405 110 G N -0.393 108.381 108.800 -0.043 0.000 2.440 110 G HA2 -0.285 3.623 3.960 -0.087 0.000 0.218 110 G HA3 -0.285 3.623 3.960 -0.087 0.000 0.218 110 G C 1.571 176.434 174.900 -0.061 0.000 1.154 110 G CA 0.571 45.643 45.100 -0.047 0.000 0.767 110 G HN 0.423 nan 8.290 nan 0.000 0.552 111 Q N -0.181 119.574 119.800 -0.075 0.000 2.364 111 Q HA -0.041 4.247 4.340 -0.087 0.000 0.209 111 Q C 2.358 178.296 176.000 -0.104 0.000 0.977 111 Q CA 1.034 56.776 55.803 -0.101 0.000 0.885 111 Q CB -0.004 28.646 28.738 -0.147 0.000 0.941 111 Q HN 0.467 nan 8.270 nan 0.000 0.464 112 K N -0.800 119.544 120.400 -0.093 0.000 2.284 112 K HA 0.038 4.306 4.320 -0.087 0.000 0.198 112 K C 1.921 178.496 176.600 -0.041 0.000 1.048 112 K CA 0.322 56.573 56.287 -0.060 0.000 0.987 112 K CB 0.366 32.828 32.500 -0.065 0.000 0.800 112 K HN -0.030 nan 8.250 nan 0.000 0.486 113 V N 1.843 121.719 119.914 -0.063 0.000 2.307 113 V HA -0.256 3.812 4.120 -0.087 0.000 0.245 113 V C 2.368 178.398 176.094 -0.108 0.000 1.045 113 V CA 2.201 64.445 62.300 -0.093 0.000 1.024 113 V CB -0.490 31.269 31.823 -0.106 0.000 0.651 113 V HN 0.334 nan 8.190 nan 0.000 0.449 114 A N -1.049 121.720 122.820 -0.085 0.000 1.883 114 A HA -0.312 3.955 4.320 -0.087 0.000 0.217 114 A C 2.265 179.823 177.584 -0.044 0.000 1.186 114 A CA 2.171 54.163 52.037 -0.074 0.000 0.624 114 A CB -0.966 18.005 19.000 -0.049 0.000 0.822 114 A HN 0.724 nan 8.150 nan 0.000 0.444 115 H N -0.470 118.531 119.070 -0.116 0.000 2.389 115 H HA 0.023 4.524 4.556 -0.092 0.000 0.299 115 H C 2.258 177.526 175.328 -0.100 0.000 1.081 115 H CA 1.280 57.262 56.048 -0.110 0.000 1.345 115 H CB 0.001 29.683 29.762 -0.132 0.000 1.393 115 H HN 0.437 nan 8.280 nan 0.000 0.520 116 A N 1.182 123.865 122.820 -0.227 0.000 1.898 116 A HA -0.068 4.200 4.320 -0.087 0.000 0.216 116 A C 2.702 180.148 177.584 -0.229 0.000 1.181 116 A CA 0.842 52.737 52.037 -0.236 0.000 0.620 116 A CB -0.732 18.195 19.000 -0.123 0.000 0.819 116 A HN 0.390 nan 8.150 nan 0.000 0.442 117 L N -0.677 120.431 121.223 -0.192 0.000 2.017 117 L HA -0.202 4.086 4.340 -0.087 0.000 0.208 117 L C 3.114 179.877 176.870 -0.178 0.000 1.073 117 L CA 1.036 55.764 54.840 -0.186 0.000 0.745 117 L CB -0.614 41.334 42.059 -0.185 0.000 0.894 117 L HN 0.435 nan 8.230 nan 0.000 0.432 118 A N -0.209 122.508 122.820 -0.172 0.000 1.958 118 A HA -0.232 4.036 4.320 -0.087 0.000 0.221 118 A C 2.000 179.480 177.584 -0.174 0.000 1.178 118 A CA 1.804 53.753 52.037 -0.146 0.000 0.642 118 A CB -0.408 18.527 19.000 -0.108 0.000 0.816 118 A HN 0.487 nan 8.150 nan 0.000 0.453 119 E N -1.534 118.517 120.200 -0.249 0.000 2.489 119 E HA 0.231 4.529 4.350 -0.087 0.000 0.193 119 E C 1.058 177.558 176.600 -0.166 0.000 1.057 119 E CA 0.525 56.800 56.400 -0.208 0.000 0.866 119 E CB -0.119 29.430 29.700 -0.252 0.000 0.916 119 E HN 0.855 nan 8.360 nan 0.000 0.500 120 G N 1.603 110.302 108.800 -0.169 0.000 2.132 120 G HA2 -0.248 3.660 3.960 -0.087 0.000 0.234 120 G HA3 -0.248 3.660 3.960 -0.087 0.000 0.234 120 G C -0.133 174.648 174.900 -0.198 0.000 0.989 120 G CA 0.067 45.071 45.100 -0.160 0.000 0.676 120 G HN 0.187 nan 8.290 nan 0.000 0.522 121 L N 0.993 122.086 121.223 -0.217 0.000 2.344 121 L HA 0.844 5.132 4.340 -0.087 0.000 0.272 121 L C 1.121 177.791 176.870 -0.335 0.000 1.035 121 L CA 0.196 54.884 54.840 -0.254 0.000 0.807 121 L CB 1.336 43.288 42.059 -0.178 0.000 1.237 121 L HN 0.307 nan 8.230 nan 0.000 0.442 122 G N 1.838 110.303 108.800 -0.558 0.000 2.528 122 G HA2 0.559 4.467 3.960 -0.087 0.000 0.289 122 G HA3 0.559 4.467 3.960 -0.087 0.000 0.289 122 G C -1.487 173.331 174.900 -0.136 0.000 1.192 122 G CA -0.376 44.325 45.100 -0.664 0.000 0.921 122 G HN 0.481 nan 8.290 nan 0.000 0.512 123 V N 0.795 120.779 119.914 0.117 0.000 2.612 123 V HA 0.272 4.340 4.120 -0.087 0.000 0.301 123 V C -0.381 175.847 176.094 0.223 0.000 1.059 123 V CA -0.468 61.943 62.300 0.185 0.000 0.886 123 V CB 1.734 33.558 31.823 0.002 0.000 1.007 123 V HN 0.634 nan 8.190 nan 0.000 0.426 124 I N 4.520 125.195 120.570 0.175 0.000 2.291 124 I HA 0.564 4.682 4.170 -0.087 0.000 0.292 124 I C 0.691 176.826 176.117 0.029 0.000 1.064 124 I CA 0.034 61.342 61.300 0.013 0.000 1.269 124 I CB 1.124 39.105 38.000 -0.031 0.000 1.418 124 I HN 0.686 nan 8.210 nan 0.000 0.485 125 A N 6.497 129.322 122.820 0.008 0.000 2.276 125 A HA 0.587 4.855 4.320 -0.087 0.000 0.316 125 A C -0.383 177.202 177.584 0.003 0.000 1.229 125 A CA -0.421 51.618 52.037 0.003 0.000 0.851 125 A CB 0.463 19.453 19.000 -0.017 0.000 1.165 125 A HN 0.786 nan 8.150 nan 0.000 0.513 126 C N 3.892 123.190 119.300 -0.004 0.000 2.358 126 C HA 0.804 5.212 4.460 -0.087 0.000 0.342 126 C C 0.176 175.144 174.990 -0.037 0.000 1.234 126 C CA -0.584 58.415 59.018 -0.032 0.000 1.969 126 C CB -0.018 27.675 27.740 -0.079 0.000 2.346 126 C HN 0.735 nan 8.230 nan 0.000 0.525 127 I N 0.110 120.672 120.570 -0.014 0.000 2.894 127 I HA 0.958 5.076 4.170 -0.087 0.000 0.302 127 I C -0.406 175.757 176.117 0.077 0.000 1.188 127 I CA -0.391 60.926 61.300 0.028 0.000 1.014 127 I CB 1.697 39.726 38.000 0.048 0.000 1.242 127 I HN 0.890 nan 8.210 nan 0.000 0.430 128 G N 4.032 112.902 108.800 0.117 0.000 2.405 128 G HA2 0.343 4.251 3.960 -0.087 0.000 0.303 128 G HA3 0.343 4.251 3.960 -0.087 0.000 0.303 128 G C -1.670 173.351 174.900 0.202 0.000 1.644 128 G CA -0.678 44.538 45.100 0.192 0.000 0.899 128 G HN 1.004 nan 8.290 nan 0.000 0.667 129 E N 2.062 122.432 120.200 0.283 0.000 2.249 129 E HA 0.432 4.730 4.350 -0.087 0.000 0.280 129 E C -0.109 176.638 176.600 0.244 0.000 1.016 129 E CA -0.404 56.124 56.400 0.213 0.000 0.830 129 E CB 1.952 31.750 29.700 0.164 0.000 1.081 129 E HN 0.502 nan 8.360 nan 0.000 0.395 130 K N 1.356 121.837 120.400 0.134 0.000 2.273 130 K HA 0.078 4.345 4.320 -0.087 0.000 0.240 130 K C 1.155 177.850 176.600 0.158 0.000 1.056 130 K CA -0.674 55.659 56.287 0.078 0.000 0.910 130 K CB 0.391 32.844 32.500 -0.078 0.000 1.196 130 K HN 0.296 nan 8.250 nan 0.000 0.509 131 L N 1.559 122.865 121.223 0.139 0.000 2.017 131 L HA -0.204 4.084 4.340 -0.087 0.000 0.208 131 L C 1.590 178.507 176.870 0.078 0.000 1.073 131 L CA 1.955 56.905 54.840 0.183 0.000 0.745 131 L CB -0.554 41.588 42.059 0.138 0.000 0.894 131 L HN 0.566 nan 8.230 nan 0.000 0.432 132 D N 0.082 120.506 120.400 0.040 0.000 2.160 132 D HA -0.267 4.321 4.640 -0.087 0.000 0.189 132 D C 1.985 178.284 176.300 -0.001 0.000 1.003 132 D CA 2.137 56.145 54.000 0.013 0.000 0.846 132 D CB -0.179 40.624 40.800 0.006 0.000 0.949 132 D HN 0.561 nan 8.370 nan 0.000 0.446 133 E N -0.065 120.140 120.200 0.008 0.000 2.338 133 E HA -0.146 4.152 4.350 -0.087 0.000 0.197 133 E C 2.037 178.610 176.600 -0.045 0.000 1.007 133 E CA 0.349 56.745 56.400 -0.005 0.000 0.849 133 E CB 0.103 29.816 29.700 0.021 0.000 0.774 133 E HN 0.033 nan 8.360 nan 0.000 0.506 134 R N 1.294 121.748 120.500 -0.078 0.000 2.062 134 R HA -0.113 4.175 4.340 -0.087 0.000 0.229 134 R C 1.917 178.082 176.300 -0.225 0.000 1.128 134 R CA 1.362 57.309 56.100 -0.254 0.000 0.960 134 R CB 0.039 30.020 30.300 -0.532 0.000 0.855 134 R HN -0.009 nan 8.270 nan 0.000 0.432 135 E N 0.497 120.609 120.200 -0.147 0.000 2.028 135 E HA -0.079 4.219 4.350 -0.087 0.000 0.191 135 E C 1.833 178.388 176.600 -0.074 0.000 0.988 135 E CA 1.462 57.800 56.400 -0.104 0.000 0.799 135 E CB -0.617 29.050 29.700 -0.055 0.000 0.755 135 E HN 0.440 nan 8.360 nan 0.000 0.447 136 A N 0.092 122.881 122.820 -0.052 0.000 2.259 136 A HA 0.072 4.339 4.320 -0.087 0.000 0.212 136 A C 1.800 179.358 177.584 -0.043 0.000 1.178 136 A CA 1.622 53.637 52.037 -0.037 0.000 0.734 136 A CB -0.654 18.333 19.000 -0.022 0.000 0.774 136 A HN 0.362 nan 8.150 nan 0.000 0.481 137 G N -0.972 107.789 108.800 -0.065 0.000 2.241 137 G HA2 -0.290 3.617 3.960 -0.087 0.000 0.244 137 G HA3 -0.290 3.617 3.960 -0.087 0.000 0.244 137 G C 0.840 175.702 174.900 -0.064 0.000 0.998 137 G CA 0.346 45.406 45.100 -0.066 0.000 0.621 137 G HN 0.522 nan 8.290 nan 0.000 0.519 138 I N 1.810 122.349 120.570 -0.052 0.000 3.083 138 I HA -0.114 4.003 4.170 -0.087 0.000 0.273 138 I C 2.701 178.779 176.117 -0.065 0.000 1.297 138 I CA 1.349 62.626 61.300 -0.039 0.000 1.452 138 I CB -0.567 37.422 38.000 -0.017 0.000 1.078 138 I HN 0.275 nan 8.210 nan 0.000 0.484 139 T N 0.862 115.357 114.554 -0.097 0.000 2.602 139 T HA -0.301 3.997 4.350 -0.087 0.000 0.264 139 T C 1.738 176.314 174.700 -0.207 0.000 1.085 139 T CA 1.917 63.944 62.100 -0.122 0.000 1.164 139 T CB -0.238 68.537 68.868 -0.155 0.000 0.860 139 T HN 0.421 nan 8.240 nan 0.000 0.442 140 E N 0.936 120.968 120.200 -0.280 0.000 2.110 140 E HA -0.250 4.048 4.350 -0.087 0.000 0.225 140 E C 2.308 178.682 176.600 -0.376 0.000 1.063 140 E CA 1.606 57.721 56.400 -0.475 0.000 0.906 140 E CB -0.397 29.194 29.700 -0.182 0.000 0.795 140 E HN 0.540 nan 8.360 nan 0.000 0.479 141 K N 0.220 120.581 120.400 -0.065 0.000 2.015 141 K HA -0.182 4.086 4.320 -0.087 0.000 0.216 141 K C 2.369 178.995 176.600 0.043 0.000 1.052 141 K CA 1.949 58.273 56.287 0.062 0.000 0.937 141 K CB -0.540 31.991 32.500 0.050 0.000 0.719 141 K HN 0.045 nan 8.250 nan 0.000 0.446 142 V N 1.029 120.937 119.914 -0.010 0.000 2.358 142 V HA -0.180 3.888 4.120 -0.087 0.000 0.246 142 V C 2.412 178.502 176.094 -0.007 0.000 1.047 142 V CA 1.431 63.739 62.300 0.013 0.000 1.035 142 V CB -0.422 31.418 31.823 0.029 0.000 0.658 142 V HN 0.073 nan 8.190 nan 0.000 0.452 143 V N -0.825 119.033 119.914 -0.094 0.000 2.515 143 V HA -0.158 3.909 4.120 -0.087 0.000 0.250 143 V C 2.278 178.323 176.094 -0.081 0.000 1.058 143 V CA 1.770 63.995 62.300 -0.125 0.000 1.064 143 V CB -0.650 31.015 31.823 -0.263 0.000 0.675 143 V HN 0.404 nan 8.190 nan 0.000 0.461 144 F N 0.586 120.453 119.950 -0.138 0.000 2.163 144 F HA -0.025 4.450 4.527 -0.088 0.000 0.297 144 F C 2.372 178.070 175.800 -0.169 0.000 1.094 144 F CA 1.106 58.965 58.000 -0.235 0.000 1.290 144 F CB -0.888 38.106 39.000 -0.009 0.000 1.017 144 F HN 0.196 nan 8.300 nan 0.000 0.483 145 E N 0.064 120.354 120.200 0.151 0.000 2.038 145 E HA -0.242 4.056 4.350 -0.087 0.000 0.195 145 E C 2.239 178.858 176.600 0.033 0.000 1.000 145 E CA 1.769 58.225 56.400 0.094 0.000 0.803 145 E CB -0.179 29.567 29.700 0.078 0.000 0.750 145 E HN 0.419 nan 8.360 nan 0.000 0.448 146 Q N -0.630 119.174 119.800 0.006 0.000 2.020 146 Q HA -0.136 4.151 4.340 -0.087 0.000 0.202 146 Q C 2.312 178.271 176.000 -0.067 0.000 0.982 146 Q CA 1.996 57.788 55.803 -0.018 0.000 0.838 146 Q CB -0.112 28.621 28.738 -0.009 0.000 0.899 146 Q HN 0.296 nan 8.270 nan 0.000 0.423 147 T N 1.313 115.768 114.554 -0.165 0.000 2.720 147 T HA -0.205 4.093 4.350 -0.087 0.000 0.268 147 T C 1.637 176.188 174.700 -0.248 0.000 1.037 147 T CA 1.388 63.320 62.100 -0.280 0.000 1.144 147 T CB -0.228 68.253 68.868 -0.644 0.000 0.864 147 T HN 0.260 nan 8.240 nan 0.000 0.444 148 K N 0.813 121.063 120.400 -0.251 0.000 2.032 148 K HA -0.194 4.074 4.320 -0.087 0.000 0.218 148 K C 2.103 178.784 176.600 0.134 0.000 1.054 148 K CA 1.935 58.275 56.287 0.088 0.000 0.941 148 K CB -0.522 32.086 32.500 0.179 0.000 0.720 148 K HN 0.216 nan 8.250 nan 0.000 0.449 149 V N 1.024 120.978 119.914 0.067 0.000 2.809 149 V HA -0.193 3.875 4.120 -0.087 0.000 0.256 149 V C 2.177 178.290 176.094 0.031 0.000 1.080 149 V CA 1.036 63.368 62.300 0.054 0.000 1.102 149 V CB -0.341 31.501 31.823 0.031 0.000 0.705 149 V HN 0.276 nan 8.190 nan 0.000 0.475 150 I N 0.941 121.523 120.570 0.019 0.000 2.233 150 I HA -0.086 4.031 4.170 -0.087 0.000 0.243 150 I C 2.571 178.689 176.117 0.002 0.000 1.093 150 I CA 1.510 62.797 61.300 -0.020 0.000 1.380 150 I CB -1.065 36.919 38.000 -0.028 0.000 1.067 150 I HN 0.197 nan 8.210 nan 0.000 0.413 151 A N -0.092 122.847 122.820 0.198 0.000 1.902 151 A HA -0.206 4.062 4.320 -0.087 0.000 0.217 151 A C 1.890 179.651 177.584 0.294 0.000 1.181 151 A CA 1.807 54.135 52.037 0.484 0.000 0.623 151 A CB -0.783 18.664 19.000 0.746 0.000 0.818 151 A HN 0.390 nan 8.150 nan 0.000 0.443 152 D N 0.158 120.676 120.400 0.197 0.000 2.411 152 D HA -0.074 4.514 4.640 -0.087 0.000 0.226 152 D C 0.415 176.744 176.300 0.048 0.000 0.988 152 D CA 0.669 54.742 54.000 0.121 0.000 0.938 152 D CB -0.146 40.709 40.800 0.091 0.000 0.883 152 D HN 0.455 nan 8.370 nan 0.000 0.525 153 N N -0.216 118.480 118.700 -0.007 0.000 2.194 153 N HA 0.053 4.740 4.740 -0.087 0.000 0.231 153 N C -0.685 174.728 175.510 -0.162 0.000 1.247 153 N CA 0.034 53.042 53.050 -0.070 0.000 0.884 153 N CB 2.237 40.677 38.487 -0.078 0.000 1.146 153 N HN -0.084 nan 8.380 nan 0.000 0.516 154 V N 1.757 121.526 119.914 -0.242 0.000 2.384 154 V HA 0.314 4.382 4.120 -0.087 0.000 0.287 154 V C 0.841 176.762 176.094 -0.288 0.000 1.020 154 V CA -0.562 61.433 62.300 -0.509 0.000 0.850 154 V CB 2.274 33.254 31.823 -1.405 0.000 0.987 154 V HN -0.087 nan 8.190 nan 0.000 0.436 155 K N 1.967 122.249 120.400 -0.197 0.000 2.172 155 K HA 0.157 4.425 4.320 -0.087 0.000 0.203 155 K C 0.299 176.893 176.600 -0.011 0.000 1.040 155 K CA 0.557 56.814 56.287 -0.050 0.000 0.974 155 K CB 0.290 32.764 32.500 -0.044 0.000 0.857 155 K HN 0.704 nan 8.250 nan 0.000 0.464 156 D N -0.462 119.888 120.400 -0.083 0.000 2.461 156 D HA 0.125 4.713 4.640 -0.087 0.000 0.240 156 D C -0.296 175.976 176.300 -0.047 0.000 1.094 156 D CA -0.523 53.476 54.000 -0.002 0.000 0.868 156 D CB 0.270 41.066 40.800 -0.006 0.000 1.062 156 D HN -0.036 nan 8.370 nan 0.000 0.530 157 W N 2.483 123.785 121.300 0.003 0.000 3.003 157 W HA -0.023 4.587 4.660 -0.084 0.000 0.244 157 W C 2.016 178.541 176.519 0.011 0.000 1.304 157 W CA 0.393 57.746 57.345 0.012 0.000 1.420 157 W CB -0.063 29.413 29.460 0.027 0.000 1.127 157 W HN 0.464 nan 8.180 nan 0.000 0.702 158 S N -1.119 114.674 115.700 0.155 0.000 2.503 158 S HA 0.019 4.437 4.470 -0.087 0.000 0.217 158 S C 1.532 176.164 174.600 0.053 0.000 0.999 158 S CA 0.267 58.531 58.200 0.107 0.000 0.914 158 S CB 0.027 63.269 63.200 0.071 0.000 0.782 158 S HN 0.024 nan 8.310 nan 0.000 0.520 159 K N 1.329 121.720 120.400 -0.014 0.000 2.417 159 K HA 0.417 4.685 4.320 -0.087 0.000 0.196 159 K C -0.096 176.457 176.600 -0.078 0.000 1.023 159 K CA 0.046 56.263 56.287 -0.116 0.000 1.122 159 K CB 0.501 32.904 32.500 -0.162 0.000 0.850 159 K HN 0.385 nan 8.250 nan 0.000 0.521 160 V N 0.101 120.029 119.914 0.024 0.000 2.925 160 V HA 0.582 4.650 4.120 -0.087 0.000 0.311 160 V C -1.566 174.586 176.094 0.096 0.000 1.104 160 V CA -0.981 61.348 62.300 0.048 0.000 0.954 160 V CB 2.418 34.174 31.823 -0.111 0.000 1.022 160 V HN -0.057 nan 8.190 nan 0.000 0.427 161 V N 5.410 125.336 119.914 0.019 0.000 2.841 161 V HA 0.695 4.763 4.120 -0.087 0.000 0.310 161 V C -1.493 174.576 176.094 -0.042 0.000 1.090 161 V CA -0.691 61.557 62.300 -0.087 0.000 0.930 161 V CB 1.966 33.515 31.823 -0.456 0.000 1.014 161 V HN 0.866 nan 8.190 nan 0.000 0.425 162 L N 4.368 125.593 121.223 0.004 0.000 2.309 162 L HA 0.915 5.202 4.340 -0.087 0.000 0.282 162 L C 0.242 177.115 176.870 0.004 0.000 1.036 162 L CA -0.474 54.382 54.840 0.027 0.000 0.806 162 L CB 1.804 43.898 42.059 0.057 0.000 1.220 162 L HN 1.034 nan 8.230 nan 0.000 0.429 163 A N 3.165 125.998 122.820 0.021 0.000 2.375 163 A HA 0.400 4.668 4.320 -0.087 0.000 0.295 163 A C -1.585 176.041 177.584 0.070 0.000 1.066 163 A CA -0.407 51.657 52.037 0.046 0.000 0.722 163 A CB 0.884 19.895 19.000 0.020 0.000 1.206 163 A HN 0.552 nan 8.150 nan 0.000 0.435 164 Y N 2.304 122.610 120.300 0.010 0.000 2.425 164 Y HA 0.396 4.894 4.550 -0.086 0.000 0.347 164 Y C 0.041 175.919 175.900 -0.037 0.000 0.976 164 Y CA -0.498 57.620 58.100 0.031 0.000 1.190 164 Y CB 0.630 39.176 38.460 0.143 0.000 1.136 164 Y HN 0.677 nan 8.280 nan 0.000 0.517 165 E N 8.841 128.669 120.200 -0.619 0.000 2.089 165 E HA 0.185 4.483 4.350 -0.087 0.000 0.284 165 E C -2.412 173.549 176.600 -1.066 0.000 1.023 165 E CA -2.138 53.833 56.400 -0.716 0.000 0.819 165 E CB 0.705 30.137 29.700 -0.447 0.000 1.076 165 E HN 0.464 nan 8.360 nan 0.000 0.396 166 P HA 0.001 nan 4.420 nan 0.000 0.244 166 P C 0.820 177.708 177.300 -0.687 0.000 1.769 166 P CA 0.030 62.664 63.100 -0.777 0.000 1.102 166 P CB 0.334 31.726 31.700 -0.513 0.000 1.937 167 V N 2.310 121.992 119.914 -0.387 0.000 2.469 167 V HA -0.197 3.870 4.120 -0.087 0.000 0.251 167 V C 2.372 178.360 176.094 -0.177 0.000 1.064 167 V CA 1.773 63.938 62.300 -0.226 0.000 1.066 167 V CB -1.460 30.329 31.823 -0.056 0.000 0.667 167 V HN 0.551 nan 8.190 nan 0.000 0.461 168 W N 1.087 122.363 121.300 -0.040 0.000 2.392 168 W HA -0.037 4.571 4.660 -0.086 0.000 0.279 168 W C 2.068 178.581 176.519 -0.009 0.000 1.225 168 W CA 1.206 58.541 57.345 -0.017 0.000 1.233 168 W CB -0.929 28.544 29.460 0.021 0.000 1.122 168 W HN 0.294 nan 8.180 nan 0.000 0.561 169 A N 1.862 124.116 122.820 -0.942 0.000 1.943 169 A HA 0.128 4.396 4.320 -0.087 0.000 0.213 169 A C 1.359 178.708 177.584 -0.393 0.000 1.181 169 A CA 0.552 52.093 52.037 -0.826 0.000 0.653 169 A CB -0.744 17.472 19.000 -1.306 0.000 0.833 169 A HN 0.337 nan 8.150 nan 0.000 0.451 170 I N -2.061 118.300 120.570 -0.349 0.000 2.779 170 I HA 0.480 4.597 4.170 -0.087 0.000 0.285 170 I C 1.340 177.381 176.117 -0.126 0.000 1.134 170 I CA 0.706 61.884 61.300 -0.203 0.000 1.398 170 I CB 0.691 38.581 38.000 -0.182 0.000 1.404 170 I HN 0.546 nan 8.210 nan 0.000 0.587 171 G N 3.583 112.333 108.800 -0.083 0.000 2.793 171 G HA2 -0.497 3.411 3.960 -0.087 0.000 0.240 171 G HA3 -0.497 3.411 3.960 -0.087 0.000 0.240 171 G C 1.153 176.032 174.900 -0.035 0.000 1.022 171 G CA 1.730 46.800 45.100 -0.051 0.000 0.711 171 G HN 1.191 nan 8.290 nan 0.000 0.578 172 T N -2.195 112.340 114.554 -0.032 0.000 2.720 172 T HA 0.255 4.553 4.350 -0.087 0.000 0.268 172 T C 2.653 177.367 174.700 0.024 0.000 1.037 172 T CA 2.627 64.731 62.100 0.007 0.000 1.144 172 T CB -0.427 68.467 68.868 0.043 0.000 0.864 172 T HN 2.334 nan 8.240 nan 0.000 0.444 173 G N 0.226 109.040 108.800 0.023 0.000 2.336 173 G HA2 -0.112 3.796 3.960 -0.087 0.000 0.194 173 G HA3 -0.112 3.796 3.960 -0.087 0.000 0.194 173 G C 0.040 174.981 174.900 0.068 0.000 0.999 173 G CA -0.092 45.030 45.100 0.037 0.000 0.669 173 G HN 0.692 nan 8.290 nan 0.000 0.482 174 K N 1.065 121.530 120.400 0.110 0.000 2.132 174 K HA 0.812 5.080 4.320 -0.087 0.000 0.241 174 K C 0.062 176.744 176.600 0.137 0.000 1.000 174 K CA 0.357 56.766 56.287 0.203 0.000 0.911 174 K CB 1.388 34.126 32.500 0.397 0.000 1.093 174 K HN 0.354 nan 8.250 nan 0.000 0.460 175 T N -1.757 112.929 114.554 0.220 0.000 2.993 175 T HA 0.681 4.979 4.350 -0.087 0.000 0.312 175 T C -1.091 173.738 174.700 0.216 0.000 1.115 175 T CA -1.088 61.070 62.100 0.096 0.000 1.027 175 T CB 1.641 70.556 68.868 0.078 0.000 1.116 175 T HN 0.453 nan 8.240 nan 0.000 0.464 176 A N 2.828 125.697 122.820 0.081 0.000 2.276 176 A HA 0.678 4.946 4.320 -0.087 0.000 0.300 176 A C 0.865 178.557 177.584 0.179 0.000 1.235 176 A CA -0.585 51.603 52.037 0.251 0.000 0.867 176 A CB -0.203 18.940 19.000 0.238 0.000 1.137 176 A HN 1.150 nan 8.150 nan 0.000 0.527 177 T N 1.415 116.082 114.554 0.189 0.000 2.899 177 T HA 0.385 4.683 4.350 -0.087 0.000 0.295 177 T C -1.293 173.439 174.700 0.054 0.000 1.033 177 T CA -1.213 60.949 62.100 0.103 0.000 1.084 177 T CB 1.011 69.934 68.868 0.092 0.000 0.979 177 T HN 0.413 nan 8.240 nan 0.000 0.532 178 P HA -0.142 nan 4.420 nan 0.000 0.215 178 P C 1.374 178.641 177.300 -0.055 0.000 1.153 178 P CA 1.208 64.263 63.100 -0.075 0.000 0.853 178 P CB 0.128 31.802 31.700 -0.044 0.000 0.788 179 Q N 0.213 120.009 119.800 -0.007 0.000 2.135 179 Q HA -0.202 4.086 4.340 -0.087 0.000 0.204 179 Q C 2.390 178.406 176.000 0.027 0.000 0.981 179 Q CA 2.102 57.908 55.803 0.005 0.000 0.856 179 Q CB -0.845 27.904 28.738 0.017 0.000 0.902 179 Q HN 0.563 nan 8.270 nan 0.000 0.425 180 Q N -1.789 118.053 119.800 0.071 0.000 2.424 180 Q HA 0.208 4.495 4.340 -0.087 0.000 0.204 180 Q C 1.687 177.797 176.000 0.183 0.000 0.933 180 Q CA 0.676 56.553 55.803 0.122 0.000 0.929 180 Q CB 0.056 28.895 28.738 0.169 0.000 1.037 180 Q HN 0.240 nan 8.270 nan 0.000 0.511 181 A N 1.329 124.224 122.820 0.126 0.000 1.872 181 A HA -0.222 4.046 4.320 -0.087 0.000 0.214 181 A C 2.169 179.776 177.584 0.038 0.000 1.187 181 A CA 1.464 53.574 52.037 0.122 0.000 0.614 181 A CB -0.603 18.183 19.000 -0.356 0.000 0.826 181 A HN 0.395 nan 8.150 nan 0.000 0.442 182 Q N 1.072 120.827 119.800 -0.075 0.000 2.152 182 Q HA -0.241 4.047 4.340 -0.087 0.000 0.206 182 Q C 1.791 177.819 176.000 0.047 0.000 0.985 182 Q CA 2.531 58.304 55.803 -0.051 0.000 0.863 182 Q CB -0.575 28.132 28.738 -0.053 0.000 0.904 182 Q HN 0.852 nan 8.270 nan 0.000 0.422 183 E N -1.505 118.718 120.200 0.039 0.000 2.338 183 E HA -0.080 4.218 4.350 -0.087 0.000 0.197 183 E C 1.328 177.930 176.600 0.003 0.000 1.007 183 E CA 1.188 57.604 56.400 0.026 0.000 0.849 183 E CB -0.007 29.700 29.700 0.012 0.000 0.774 183 E HN 0.246 nan 8.360 nan 0.000 0.506 184 V N 0.736 120.638 119.914 -0.020 0.000 3.307 184 V HA -0.054 4.013 4.120 -0.087 0.000 0.253 184 V C 1.869 177.931 176.094 -0.054 0.000 1.149 184 V CA 0.681 62.885 62.300 -0.161 0.000 1.112 184 V CB -0.458 31.086 31.823 -0.465 0.000 0.777 184 V HN 0.416 nan 8.190 nan 0.000 0.464 185 H N -0.062 118.972 119.070 -0.060 0.000 2.491 185 H HA -0.107 4.397 4.556 -0.087 0.000 0.290 185 H C 2.217 177.562 175.328 0.028 0.000 1.050 185 H CA 1.523 57.578 56.048 0.012 0.000 1.309 185 H CB 0.629 30.418 29.762 0.044 0.000 1.392 185 H HN 0.526 nan 8.280 nan 0.000 0.554 186 E N 1.195 121.472 120.200 0.129 0.000 2.021 186 E HA -0.088 4.210 4.350 -0.087 0.000 0.189 186 E C 2.053 178.715 176.600 0.104 0.000 0.980 186 E CA 0.394 56.850 56.400 0.094 0.000 0.803 186 E CB 0.331 30.072 29.700 0.070 0.000 0.766 186 E HN 0.247 nan 8.360 nan 0.000 0.449 187 K N 0.138 120.599 120.400 0.103 0.000 2.059 187 K HA -0.220 4.048 4.320 -0.087 0.000 0.212 187 K C 2.042 178.851 176.600 0.347 0.000 1.050 187 K CA 1.327 57.740 56.287 0.210 0.000 0.927 187 K CB -0.171 32.387 32.500 0.095 0.000 0.714 187 K HN 0.097 nan 8.250 nan 0.000 0.447 188 L N 0.658 122.008 121.223 0.213 0.000 2.093 188 L HA -0.085 4.203 4.340 -0.087 0.000 0.208 188 L C 2.360 179.348 176.870 0.196 0.000 1.085 188 L CA 1.487 56.456 54.840 0.215 0.000 0.755 188 L CB -0.580 41.488 42.059 0.014 0.000 0.904 188 L HN 0.102 nan 8.230 nan 0.000 0.435 189 R N -0.560 120.015 120.500 0.126 0.000 2.075 189 R HA -0.103 4.185 4.340 -0.087 0.000 0.232 189 R C 2.197 178.555 176.300 0.096 0.000 1.126 189 R CA 1.276 57.431 56.100 0.092 0.000 0.963 189 R CB -0.590 29.752 30.300 0.070 0.000 0.858 189 R HN 0.422 nan 8.270 nan 0.000 0.435 190 G N -0.717 108.152 108.800 0.115 0.000 2.470 190 G HA2 -0.285 3.623 3.960 -0.087 0.000 0.220 190 G HA3 -0.285 3.623 3.960 -0.087 0.000 0.220 190 G C 1.091 176.029 174.900 0.064 0.000 1.121 190 G CA 0.374 45.520 45.100 0.077 0.000 0.766 190 G HN 0.541 nan 8.290 nan 0.000 0.553 191 W N 0.680 121.928 121.300 -0.086 0.000 2.418 191 W HA 0.150 4.759 4.660 -0.085 0.000 0.292 191 W C 2.166 178.565 176.519 -0.200 0.000 1.213 191 W CA 0.582 57.779 57.345 -0.247 0.000 1.283 191 W CB -0.046 29.249 29.460 -0.274 0.000 1.119 191 W HN 0.075 nan 8.180 nan 0.000 0.542 192 L N 0.725 122.099 121.223 0.251 0.000 2.083 192 L HA -0.224 4.064 4.340 -0.087 0.000 0.209 192 L C 2.614 179.359 176.870 -0.208 0.000 1.083 192 L CA 1.283 56.160 54.840 0.060 0.000 0.752 192 L CB -0.728 41.319 42.059 -0.020 0.000 0.899 192 L HN -0.072 nan 8.230 nan 0.000 0.433 193 K N 0.008 120.307 120.400 -0.168 0.000 1.973 193 K HA -0.140 4.128 4.320 -0.087 0.000 0.210 193 K C 2.287 178.733 176.600 -0.257 0.000 1.045 193 K CA 1.826 58.004 56.287 -0.182 0.000 0.937 193 K CB -0.413 32.018 32.500 -0.116 0.000 0.721 193 K HN 0.353 nan 8.250 nan 0.000 0.438 194 S N 0.997 116.516 115.700 -0.302 0.000 2.419 194 S HA -0.102 4.315 4.470 -0.087 0.000 0.233 194 S C 1.569 175.877 174.600 -0.486 0.000 1.016 194 S CA 1.219 59.211 58.200 -0.347 0.000 0.974 194 S CB -0.183 62.814 63.200 -0.339 0.000 0.786 194 S HN 0.273 nan 8.310 nan 0.000 0.492 195 N N -0.191 118.055 118.700 -0.755 0.000 2.407 195 N HA 0.230 4.918 4.740 -0.087 0.000 0.182 195 N C 0.996 176.126 175.510 -0.634 0.000 1.079 195 N CA 0.750 53.241 53.050 -0.932 0.000 0.882 195 N CB 0.838 38.116 38.487 -2.014 0.000 1.106 195 N HN 0.296 nan 8.380 nan 0.000 0.461 196 V N -0.804 118.807 119.914 -0.506 0.000 3.444 196 V HA 0.235 4.303 4.120 -0.087 0.000 0.210 196 V C 0.186 176.137 176.094 -0.239 0.000 1.217 196 V CA 0.238 62.358 62.300 -0.301 0.000 1.302 196 V CB 1.029 32.677 31.823 -0.291 0.000 1.341 196 V HN 0.134 nan 8.190 nan 0.000 0.522 197 S N -0.769 114.777 115.700 -0.256 0.000 2.578 197 S HA 0.250 4.668 4.470 -0.087 0.000 0.272 197 S C -1.010 173.482 174.600 -0.179 0.000 1.145 197 S CA -0.153 57.932 58.200 -0.191 0.000 0.835 197 S CB 1.648 64.750 63.200 -0.164 0.000 1.104 197 S HN 0.384 nan 8.310 nan 0.000 0.458 198 D N 2.082 122.406 120.400 -0.127 0.000 2.289 198 D HA 0.178 4.766 4.640 -0.087 0.000 0.207 198 D C 1.913 178.164 176.300 -0.081 0.000 0.966 198 D CA 1.095 55.037 54.000 -0.096 0.000 0.868 198 D CB -0.538 40.221 40.800 -0.067 0.000 0.943 198 D HN 0.584 nan 8.370 nan 0.000 0.514 199 A N 0.808 123.578 122.820 -0.083 0.000 2.067 199 A HA -0.059 4.209 4.320 -0.087 0.000 0.219 199 A C 2.238 179.777 177.584 -0.076 0.000 1.158 199 A CA 0.986 52.987 52.037 -0.060 0.000 0.661 199 A CB -0.360 18.612 19.000 -0.047 0.000 0.801 199 A HN 0.180 nan 8.150 nan 0.000 0.452 200 V N -0.814 119.010 119.914 -0.151 0.000 2.326 200 V HA -0.012 4.056 4.120 -0.087 0.000 0.238 200 V C 2.912 178.924 176.094 -0.138 0.000 1.038 200 V CA 1.234 63.406 62.300 -0.213 0.000 1.032 200 V CB -1.602 29.904 31.823 -0.528 0.000 0.675 200 V HN 0.478 nan 8.190 nan 0.000 0.467 201 A N -0.519 122.219 122.820 -0.137 0.000 1.971 201 A HA -0.332 3.936 4.320 -0.087 0.000 0.222 201 A C 2.169 179.740 177.584 -0.020 0.000 1.182 201 A CA 2.346 54.345 52.037 -0.064 0.000 0.649 201 A CB -0.615 18.356 19.000 -0.049 0.000 0.818 201 A HN 0.511 nan 8.150 nan 0.000 0.458 202 Q N -1.009 118.780 119.800 -0.018 0.000 2.444 202 Q HA 0.045 4.333 4.340 -0.087 0.000 0.206 202 Q C 1.817 177.831 176.000 0.023 0.000 0.948 202 Q CA 1.105 56.911 55.803 0.006 0.000 0.946 202 Q CB 0.153 28.891 28.738 0.000 0.000 1.027 202 Q HN 0.658 nan 8.270 nan 0.000 0.513 203 S N -1.396 114.318 115.700 0.022 0.000 2.748 203 S HA 0.085 4.503 4.470 -0.087 0.000 0.241 203 S C 0.366 175.009 174.600 0.071 0.000 1.064 203 S CA 0.029 58.258 58.200 0.047 0.000 0.892 203 S CB 0.229 63.455 63.200 0.042 0.000 0.810 203 S HN 0.263 nan 8.310 nan 0.000 0.555 204 T N 3.915 118.513 114.554 0.072 0.000 2.888 204 T HA 0.314 4.612 4.350 -0.087 0.000 0.301 204 T C -0.059 174.690 174.700 0.082 0.000 1.001 204 T CA 0.064 62.230 62.100 0.109 0.000 1.147 204 T CB 0.418 69.374 68.868 0.146 0.000 0.931 204 T HN 0.184 nan 8.240 nan 0.000 0.541 205 R N 2.158 122.702 120.500 0.073 0.000 2.594 205 R HA 0.465 4.752 4.340 -0.087 0.000 0.272 205 R C -0.076 176.248 176.300 0.041 0.000 1.074 205 R CA -0.042 56.092 56.100 0.057 0.000 1.105 205 R CB 0.219 30.523 30.300 0.007 0.000 1.008 205 R HN 0.608 nan 8.270 nan 0.000 0.472 206 I N 4.624 125.233 120.570 0.065 0.000 2.493 206 I HA 0.294 4.411 4.170 -0.087 0.000 0.279 206 I C -0.449 175.759 176.117 0.151 0.000 1.045 206 I CA -0.641 60.670 61.300 0.018 0.000 1.106 206 I CB 0.960 38.896 38.000 -0.107 0.000 1.216 206 I HN 0.533 nan 8.210 nan 0.000 0.459 207 I N 2.704 123.358 120.570 0.140 0.000 2.359 207 I HA 0.464 4.582 4.170 -0.087 0.000 0.294 207 I C -0.758 175.562 176.117 0.337 0.000 0.987 207 I CA -0.737 60.687 61.300 0.206 0.000 1.225 207 I CB 1.260 39.326 38.000 0.110 0.000 1.366 207 I HN 0.421 nan 8.210 nan 0.000 0.466 208 Y N 4.960 125.390 120.300 0.217 0.000 2.377 208 Y HA 0.522 5.021 4.550 -0.084 0.000 0.330 208 Y C 0.834 176.850 175.900 0.193 0.000 1.108 208 Y CA -0.215 58.036 58.100 0.251 0.000 1.308 208 Y CB 1.477 40.048 38.460 0.185 0.000 1.216 208 Y HN 0.778 nan 8.280 nan 0.000 0.518 209 G N 4.456 113.004 108.800 -0.419 0.000 4.804 209 G HA2 0.450 4.358 3.960 -0.087 0.000 0.310 209 G HA3 0.450 4.358 3.960 -0.087 0.000 0.310 209 G C 0.104 174.591 174.900 -0.689 0.000 1.389 209 G CA 0.057 44.929 45.100 -0.381 0.000 1.106 209 G HN 1.037 nan 8.290 nan 0.000 0.595 210 G N -0.172 107.950 108.800 -1.130 0.000 2.857 210 G HA2 0.448 4.355 3.960 -0.087 0.000 0.217 210 G HA3 0.448 4.355 3.960 -0.087 0.000 0.217 210 G C -0.094 174.710 174.900 -0.160 0.000 1.357 210 G CA -0.367 44.342 45.100 -0.652 0.000 1.033 210 G HN 0.290 nan 8.290 nan 0.000 0.571 211 S N -0.403 115.296 115.700 -0.002 0.000 2.405 211 S HA 0.397 4.815 4.470 -0.087 0.000 0.291 211 S C -0.347 174.318 174.600 0.108 0.000 1.137 211 S CA -0.529 57.690 58.200 0.031 0.000 1.061 211 S CB -0.453 62.754 63.200 0.012 0.000 1.001 211 S HN 0.453 nan 8.310 nan 0.000 0.507 212 V N 6.084 126.036 119.914 0.065 0.000 2.326 212 V HA 0.479 4.547 4.120 -0.087 0.000 0.281 212 V C 0.631 176.681 176.094 -0.073 0.000 1.015 212 V CA -0.779 61.506 62.300 -0.025 0.000 0.823 212 V CB 0.812 32.541 31.823 -0.157 0.000 1.009 212 V HN 0.917 nan 8.190 nan 0.000 0.436 213 T N 1.198 115.713 114.554 -0.064 0.000 2.844 213 T HA 0.570 4.867 4.350 -0.087 0.000 0.274 213 T C 1.463 176.122 174.700 -0.069 0.000 0.991 213 T CA 0.121 62.191 62.100 -0.049 0.000 0.983 213 T CB 1.581 70.436 68.868 -0.022 0.000 1.310 213 T HN 0.577 nan 8.240 nan 0.000 0.596 214 G N -0.310 108.466 108.800 -0.039 0.000 2.448 214 G HA2 0.061 3.969 3.960 -0.087 0.000 0.219 214 G HA3 0.061 3.969 3.960 -0.087 0.000 0.219 214 G C 1.574 176.453 174.900 -0.034 0.000 1.127 214 G CA 0.836 45.914 45.100 -0.036 0.000 0.766 214 G HN 1.036 nan 8.290 nan 0.000 0.552 215 A N 0.719 123.522 122.820 -0.028 0.000 1.874 215 A HA 0.048 4.316 4.320 -0.087 0.000 0.214 215 A C 2.613 180.184 177.584 -0.021 0.000 1.189 215 A CA 2.396 54.421 52.037 -0.019 0.000 0.615 215 A CB -0.801 18.193 19.000 -0.011 0.000 0.830 215 A HN 0.469 nan 8.150 nan 0.000 0.443 216 T N -2.400 112.136 114.554 -0.031 0.000 3.067 216 T HA -0.126 4.172 4.350 -0.087 0.000 0.261 216 T C 1.950 176.627 174.700 -0.039 0.000 1.110 216 T CA 1.122 63.209 62.100 -0.021 0.000 1.113 216 T CB -1.420 67.447 68.868 -0.002 0.000 0.917 216 T HN 0.816 nan 8.240 nan 0.000 0.499 217 C N 1.529 120.759 119.300 -0.116 0.000 2.413 217 C HA 0.066 4.474 4.460 -0.087 0.000 0.277 217 C C 2.538 177.548 174.990 0.033 0.000 1.265 217 C CA 0.758 59.652 59.018 -0.207 0.000 1.752 217 C CB -1.303 26.249 27.740 -0.314 0.000 1.998 217 C HN 0.372 nan 8.230 nan 0.000 0.489 218 K N 1.182 121.600 120.400 0.030 0.000 2.097 218 K HA -0.027 4.240 4.320 -0.087 0.000 0.205 218 K C 2.133 178.766 176.600 0.055 0.000 1.050 218 K CA 1.706 58.023 56.287 0.049 0.000 0.938 218 K CB -0.286 32.223 32.500 0.016 0.000 0.718 218 K HN 0.718 nan 8.250 nan 0.000 0.442 219 E N -0.476 119.749 120.200 0.043 0.000 2.358 219 E HA -0.069 4.229 4.350 -0.087 0.000 0.195 219 E C 1.524 178.147 176.600 0.040 0.000 1.010 219 E CA 0.548 56.966 56.400 0.031 0.000 0.856 219 E CB 0.172 29.883 29.700 0.018 0.000 0.795 219 E HN 0.197 nan 8.360 nan 0.000 0.504 220 L N -0.114 121.168 121.223 0.099 0.000 2.362 220 L HA 0.166 4.454 4.340 -0.087 0.000 0.204 220 L C 2.324 179.303 176.870 0.182 0.000 1.060 220 L CA 0.442 55.353 54.840 0.119 0.000 0.827 220 L CB -0.025 42.163 42.059 0.215 0.000 1.027 220 L HN 0.061 nan 8.230 nan 0.000 0.474 221 A N 0.040 123.080 122.820 0.366 0.000 2.076 221 A HA -0.222 4.046 4.320 -0.087 0.000 0.220 221 A C 2.429 180.034 177.584 0.034 0.000 1.160 221 A CA 1.878 54.055 52.037 0.234 0.000 0.653 221 A CB -0.656 18.501 19.000 0.261 0.000 0.801 221 A HN 0.540 nan 8.150 nan 0.000 0.455 222 S N -0.498 115.218 115.700 0.027 0.000 2.402 222 S HA -0.100 4.318 4.470 -0.087 0.000 0.229 222 S C 0.936 175.525 174.600 -0.018 0.000 1.021 222 S CA 0.391 58.585 58.200 -0.010 0.000 0.974 222 S CB -0.431 62.766 63.200 -0.004 0.000 0.800 222 S HN 0.563 nan 8.310 nan 0.000 0.484 223 Q N 2.181 121.966 119.800 -0.025 0.000 2.315 223 Q HA 0.221 4.509 4.340 -0.087 0.000 0.289 223 Q C -1.655 174.326 176.000 -0.031 0.000 1.044 223 Q CA -1.507 54.271 55.803 -0.041 0.000 0.920 223 Q CB -0.124 28.562 28.738 -0.087 0.000 1.214 223 Q HN 0.169 nan 8.270 nan 0.000 0.392 224 P HA -0.189 nan 4.420 nan 0.000 0.216 224 P C -0.010 177.310 177.300 0.033 0.000 1.167 224 P CA 1.564 64.670 63.100 0.010 0.000 0.914 224 P CB 0.275 31.985 31.700 0.016 0.000 0.793 225 D N -1.706 118.724 120.400 0.051 0.000 2.427 225 D HA 0.092 4.679 4.640 -0.087 0.000 0.224 225 D C -0.316 176.091 176.300 0.178 0.000 1.157 225 D CA 0.176 54.252 54.000 0.126 0.000 0.828 225 D CB 0.156 41.054 40.800 0.164 0.000 0.974 225 D HN 0.037 nan 8.370 nan 0.000 0.498 226 V N 1.926 121.850 119.914 0.017 0.000 2.294 226 V HA 0.106 4.174 4.120 -0.087 0.000 0.272 226 V C 0.650 176.769 176.094 0.042 0.000 1.027 226 V CA -0.482 61.773 62.300 -0.075 0.000 0.823 226 V CB 1.686 33.343 31.823 -0.276 0.000 1.030 226 V HN -0.017 nan 8.190 nan 0.000 0.457 227 D N 3.678 124.153 120.400 0.126 0.000 2.339 227 D HA 0.328 4.916 4.640 -0.087 0.000 0.217 227 D C 0.951 177.339 176.300 0.146 0.000 1.050 227 D CA 0.980 55.097 54.000 0.195 0.000 0.856 227 D CB 1.486 42.386 40.800 0.167 0.000 0.922 227 D HN 0.748 nan 8.370 nan 0.000 0.518 228 G N 0.047 108.756 108.800 -0.152 0.000 2.352 228 G HA2 0.273 4.181 3.960 -0.087 0.000 0.283 228 G HA3 0.273 4.181 3.960 -0.087 0.000 0.283 228 G C -1.889 172.580 174.900 -0.717 0.000 1.308 228 G CA -1.062 43.661 45.100 -0.629 0.000 0.892 228 G HN 0.016 nan 8.290 nan 0.000 0.504 229 F N -0.795 119.166 119.950 0.019 0.000 2.576 229 F HA 0.745 5.219 4.527 -0.089 0.000 0.313 229 F C -0.301 175.559 175.800 0.100 0.000 1.078 229 F CA -0.956 57.116 58.000 0.121 0.000 0.921 229 F CB 2.330 41.403 39.000 0.123 0.000 1.232 229 F HN 0.435 nan 8.300 nan 0.000 0.459 230 L N 3.822 125.196 121.223 0.252 0.000 2.324 230 L HA 0.673 4.960 4.340 -0.087 0.000 0.274 230 L C -1.129 175.837 176.870 0.161 0.000 1.012 230 L CA -0.605 54.339 54.840 0.173 0.000 0.859 230 L CB 0.815 42.947 42.059 0.121 0.000 1.224 230 L HN 0.395 nan 8.230 nan 0.000 0.429 231 V N 5.147 125.169 119.914 0.180 0.000 2.509 231 V HA 0.642 4.709 4.120 -0.087 0.000 0.284 231 V C 1.015 177.153 176.094 0.074 0.000 1.047 231 V CA 0.186 62.578 62.300 0.153 0.000 0.952 231 V CB 0.890 32.866 31.823 0.256 0.000 0.988 231 V HN 0.830 nan 8.190 nan 0.000 0.469 232 G N 2.903 111.733 108.800 0.049 0.000 2.672 232 G HA2 0.243 4.150 3.960 -0.087 0.000 0.200 232 G HA3 0.243 4.150 3.960 -0.087 0.000 0.200 232 G C 1.292 176.202 174.900 0.016 0.000 1.819 232 G CA 0.586 45.707 45.100 0.035 0.000 0.902 232 G HN 0.914 nan 8.290 nan 0.000 0.512 233 G N 0.351 109.152 108.800 0.001 0.000 2.494 233 G HA2 0.238 4.146 3.960 -0.087 0.000 0.216 233 G HA3 0.238 4.146 3.960 -0.087 0.000 0.216 233 G C 1.876 176.753 174.900 -0.038 0.000 1.140 233 G CA 1.379 46.465 45.100 -0.023 0.000 0.801 233 G HN 0.718 nan 8.290 nan 0.000 0.536 234 A N 1.388 124.199 122.820 -0.014 0.000 2.070 234 A HA -0.016 4.252 4.320 -0.087 0.000 0.220 234 A C 2.615 180.196 177.584 -0.006 0.000 1.159 234 A CA 2.231 54.268 52.037 0.001 0.000 0.656 234 A CB -0.497 18.518 19.000 0.026 0.000 0.800 234 A HN 0.688 nan 8.150 nan 0.000 0.453 235 S N -0.733 114.921 115.700 -0.076 0.000 2.489 235 S HA 0.081 4.498 4.470 -0.087 0.000 0.228 235 S C 1.362 175.761 174.600 -0.334 0.000 0.995 235 S CA 0.752 58.773 58.200 -0.299 0.000 0.934 235 S CB -0.445 62.519 63.200 -0.394 0.000 0.771 235 S HN 0.403 nan 8.310 nan 0.000 0.522 236 L N 0.592 121.652 121.223 -0.271 0.000 2.645 236 L HA 0.349 4.636 4.340 -0.087 0.000 0.235 236 L C 0.341 177.057 176.870 -0.258 0.000 1.150 236 L CA 0.225 54.833 54.840 -0.387 0.000 0.911 236 L CB -0.147 41.730 42.059 -0.302 0.000 1.077 236 L HN 0.215 nan 8.230 nan 0.000 0.438 237 K N -1.385 118.926 120.400 -0.148 0.000 2.466 237 K HA 0.391 4.659 4.320 -0.087 0.000 0.260 237 K C -2.088 174.510 176.600 -0.002 0.000 1.011 237 K CA -1.700 54.543 56.287 -0.073 0.000 0.871 237 K CB 1.298 33.772 32.500 -0.044 0.000 1.404 237 K HN -0.431 nan 8.250 nan 0.000 0.450 238 P HA -0.095 nan 4.420 nan 0.000 0.233 238 P C 0.684 178.023 177.300 0.065 0.000 1.167 238 P CA 0.676 63.803 63.100 0.044 0.000 0.770 238 P CB 0.307 32.017 31.700 0.016 0.000 0.837 239 E N -0.506 119.728 120.200 0.057 0.000 2.130 239 E HA -0.253 4.045 4.350 -0.087 0.000 0.196 239 E C 1.623 178.296 176.600 0.122 0.000 0.998 239 E CA 0.978 57.414 56.400 0.060 0.000 0.806 239 E CB -0.725 28.998 29.700 0.039 0.000 0.738 239 E HN 0.061 nan 8.360 nan 0.000 0.459 240 F N 0.748 120.686 119.950 -0.020 0.000 2.147 240 F HA -0.233 4.243 4.527 -0.084 0.000 0.301 240 F C 1.946 177.748 175.800 0.003 0.000 1.084 240 F CA 1.386 59.383 58.000 -0.005 0.000 1.268 240 F CB -0.454 38.558 39.000 0.020 0.000 1.009 240 F HN -0.036 nan 8.300 nan 0.000 0.486 241 V N -0.060 119.896 119.914 0.069 0.000 2.515 241 V HA -0.264 3.804 4.120 -0.087 0.000 0.250 241 V C 2.010 178.072 176.094 -0.053 0.000 1.058 241 V CA 2.028 64.306 62.300 -0.038 0.000 1.064 241 V CB -0.682 31.150 31.823 0.015 0.000 0.675 241 V HN 0.256 nan 8.190 nan 0.000 0.461 242 D N -0.046 120.342 120.400 -0.020 0.000 2.183 242 D HA -0.017 4.570 4.640 -0.087 0.000 0.203 242 D C 2.095 178.376 176.300 -0.031 0.000 0.969 242 D CA 1.012 55.001 54.000 -0.019 0.000 0.842 242 D CB 0.074 40.869 40.800 -0.007 0.000 0.957 242 D HN 0.397 nan 8.370 nan 0.000 0.484 243 I N 0.794 121.326 120.570 -0.063 0.000 2.286 243 I HA -0.181 3.936 4.170 -0.087 0.000 0.245 243 I C 2.427 178.530 176.117 -0.024 0.000 1.104 243 I CA 0.547 61.793 61.300 -0.090 0.000 1.397 243 I CB -0.046 37.895 38.000 -0.098 0.000 1.072 243 I HN -0.088 nan 8.210 nan 0.000 0.417 244 I N 1.144 121.598 120.570 -0.194 0.000 2.194 244 I HA -0.321 3.797 4.170 -0.087 0.000 0.246 244 I C 1.213 177.377 176.117 0.080 0.000 1.093 244 I CA 1.441 62.646 61.300 -0.158 0.000 1.355 244 I CB -0.409 37.393 38.000 -0.329 0.000 1.046 244 I HN 0.322 nan 8.210 nan 0.000 0.413 245 N N 1.069 119.788 118.700 0.033 0.000 2.362 245 N HA 0.140 4.827 4.740 -0.087 0.000 0.211 245 N C 1.268 176.817 175.510 0.065 0.000 1.170 245 N CA 0.404 53.485 53.050 0.052 0.000 0.828 245 N CB 0.393 38.886 38.487 0.011 0.000 1.034 245 N HN 0.253 nan 8.380 nan 0.000 0.475 246 A N 0.020 122.932 122.820 0.154 0.000 2.172 246 A HA -0.066 4.202 4.320 -0.087 0.000 0.216 246 A C 2.074 179.648 177.584 -0.016 0.000 1.154 246 A CA 1.191 53.299 52.037 0.119 0.000 0.701 246 A CB 0.040 19.214 19.000 0.289 0.000 0.789 246 A HN 0.004 nan 8.150 nan 0.000 0.465 247 K N -0.288 120.021 120.400 -0.152 0.000 2.358 247 K HA 0.207 4.475 4.320 -0.087 0.000 0.197 247 K C 0.786 177.293 176.600 -0.156 0.000 1.025 247 K CA 0.131 56.226 56.287 -0.320 0.000 1.104 247 K CB 0.096 32.142 32.500 -0.758 0.000 0.855 247 K HN 0.593 nan 8.250 nan 0.000 0.531 248 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 248 Q HA 0.000 4.288 4.340 -0.087 0.000 0.214 248 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 248 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481