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 2r1d_1_E DATA FIRST_RESID 35 DATA SEQUENCE GHAGTTYIFS KGGGQITYKW PPNDRPSTRA DRLAIGFSTV QKEAVLVRVD DATA SEQUENCE SSSGLGDYLE LHIHQGKIGV KFNVGTDDIA IEESNAIIND GKYHVVRFTR DATA SEQUENCE SGGNATLQVD SWPVIERYPA GRQLTIFNSQ ATIIIGGKEQ GQPFQGQLSG DATA SEQUENCE LYYNGLKVLN MAAENDANIA IVGNVRLVGE VP 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.155 174.900 -1.242 0.000 0.946 35 G CA 0.000 44.623 45.100 -0.795 0.000 0.502 36 H N 0.615 119.263 119.070 -0.703 0.000 3.138 36 H HA 0.363 4.919 4.556 0.000 0.000 0.275 36 H C 0.801 176.011 175.328 -0.197 0.000 0.997 36 H CA 0.979 56.812 56.048 -0.360 0.000 1.460 36 H CB 0.863 30.567 29.762 -0.095 0.000 1.524 36 H HN 0.687 nan 8.280 nan 0.000 0.532 37 A N 3.834 126.634 122.820 -0.034 0.000 2.415 37 A HA 0.469 4.789 4.320 0.000 0.000 0.309 37 A C 1.387 179.000 177.584 0.049 0.000 1.356 37 A CA 0.399 52.435 52.037 -0.001 0.000 0.998 37 A CB -0.275 18.733 19.000 0.013 0.000 1.145 37 A HN 0.977 nan 8.150 nan 0.000 0.545 38 G N 2.457 111.270 108.800 0.022 0.000 2.687 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.303 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.303 38 G C 0.469 175.379 174.900 0.017 0.000 1.209 38 G CA 0.447 45.559 45.100 0.020 0.000 0.968 38 G HN 1.260 nan 8.290 nan 0.000 0.549 39 T N 2.456 117.032 114.554 0.037 0.000 2.749 39 T HA 0.590 4.940 4.350 0.000 0.000 0.295 39 T C -0.075 174.649 174.700 0.040 0.000 0.936 39 T CA 0.899 63.006 62.100 0.011 0.000 1.060 39 T CB 1.161 70.056 68.868 0.045 0.000 0.904 39 T HN 0.734 nan 8.240 nan 0.000 0.500 40 T N 3.514 118.022 114.554 -0.076 0.000 2.886 40 T HA 0.520 4.870 4.350 0.000 0.000 0.292 40 T C -1.200 173.369 174.700 -0.218 0.000 1.012 40 T CA -0.576 61.498 62.100 -0.044 0.000 0.982 40 T CB 0.885 69.703 68.868 -0.085 0.000 1.018 40 T HN 0.407 nan 8.240 nan 0.000 0.451 41 Y N 1.195 121.521 120.300 0.044 0.000 2.429 41 Y HA 0.634 5.184 4.550 0.000 0.000 0.342 41 Y C 0.184 176.108 175.900 0.039 0.000 1.004 41 Y CA -1.205 56.879 58.100 -0.027 0.000 1.075 41 Y CB 1.330 39.718 38.460 -0.120 0.000 1.214 41 Y HN 0.479 nan 8.280 nan 0.000 0.455 42 I N 3.724 124.345 120.570 0.085 0.000 2.359 42 I HA 0.299 4.469 4.170 0.000 0.000 0.294 42 I C -1.163 174.959 176.117 0.008 0.000 0.987 42 I CA -0.575 60.812 61.300 0.144 0.000 1.225 42 I CB 0.868 38.907 38.000 0.065 0.000 1.366 42 I HN 0.367 nan 8.210 nan 0.000 0.466 43 F N 3.879 123.949 119.950 0.200 0.000 2.443 43 F HA 0.374 4.901 4.527 0.000 0.000 0.335 43 F C 1.033 176.863 175.800 0.049 0.000 1.104 43 F CA -0.207 57.885 58.000 0.153 0.000 1.013 43 F CB 1.779 40.940 39.000 0.268 0.000 1.136 43 F HN 0.355 nan 8.300 nan 0.000 0.470 44 S N 0.987 116.789 115.700 0.169 0.000 2.727 44 S HA 0.433 4.903 4.470 0.000 0.000 0.249 44 S C 0.022 174.650 174.600 0.046 0.000 1.079 44 S CA 0.418 58.666 58.200 0.079 0.000 0.912 44 S CB 0.486 63.714 63.200 0.047 0.000 0.861 44 S HN 0.658 nan 8.310 nan 0.000 0.484 45 K N -0.251 120.180 120.400 0.052 0.000 2.244 45 K HA 0.490 4.810 4.320 0.000 0.000 0.376 45 K C 0.400 177.021 176.600 0.035 0.000 1.563 45 K CA 0.398 56.704 56.287 0.031 0.000 1.147 45 K CB -0.678 31.835 32.500 0.021 0.000 1.404 45 K HN 0.956 nan 8.250 nan 0.000 0.479 46 G N 0.144 108.966 108.800 0.037 0.000 2.241 46 G HA2 0.346 4.306 3.960 0.000 0.000 0.244 46 G HA3 0.346 4.306 3.960 0.000 0.000 0.244 46 G C 1.378 176.316 174.900 0.063 0.000 0.998 46 G CA 1.436 46.559 45.100 0.039 0.000 0.621 46 G HN 2.808 nan 8.290 nan 0.000 0.519 47 G N -1.007 107.848 108.800 0.091 0.000 2.752 47 G HA2 0.462 4.422 3.960 0.000 0.000 0.234 47 G HA3 0.462 4.422 3.960 0.000 0.000 0.234 47 G C 0.959 175.963 174.900 0.172 0.000 1.367 47 G CA 0.795 45.994 45.100 0.165 0.000 0.879 47 G HN 2.531 nan 8.290 nan 0.000 0.563 48 G N -2.056 106.912 108.800 0.281 0.000 2.570 48 G HA2 0.817 4.777 3.960 0.000 0.000 0.310 48 G HA3 0.817 4.777 3.960 0.000 0.000 0.310 48 G C -1.034 174.052 174.900 0.310 0.000 1.266 48 G CA 0.874 46.102 45.100 0.213 0.000 0.825 48 G HN 1.609 nan 8.290 nan 0.000 0.483 49 Q N -0.802 119.127 119.800 0.214 0.000 2.403 49 Q HA 0.587 4.927 4.340 0.000 0.000 0.267 49 Q C -2.003 174.044 176.000 0.079 0.000 0.991 49 Q CA -0.619 55.288 55.803 0.173 0.000 0.906 49 Q CB 1.993 30.782 28.738 0.085 0.000 1.422 49 Q HN 0.568 nan 8.270 nan 0.000 0.400 50 I N 3.008 123.618 120.570 0.066 0.000 2.389 50 I HA 0.450 4.620 4.170 0.000 0.000 0.288 50 I C -0.792 175.312 176.117 -0.022 0.000 0.999 50 I CA -0.698 60.579 61.300 -0.038 0.000 1.129 50 I CB 2.274 40.200 38.000 -0.123 0.000 1.288 50 I HN 0.576 nan 8.210 nan 0.000 0.444 51 T N 5.244 119.782 114.554 -0.028 0.000 2.809 51 T HA 0.302 4.652 4.350 0.000 0.000 0.284 51 T C -0.996 173.692 174.700 -0.020 0.000 0.992 51 T CA -0.427 61.658 62.100 -0.024 0.000 0.957 51 T CB 0.816 69.664 68.868 -0.033 0.000 0.942 51 T HN 0.293 nan 8.240 nan 0.000 0.439 52 Y N 3.240 123.440 120.300 -0.167 0.000 2.328 52 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 52 Y C -0.058 175.697 175.900 -0.240 0.000 1.008 52 Y CA -0.824 57.130 58.100 -0.243 0.000 1.129 52 Y CB 0.734 38.971 38.460 -0.372 0.000 1.185 52 Y HN 0.401 nan 8.280 nan 0.000 0.476 53 K N 6.642 126.535 120.400 -0.845 0.000 2.307 53 K HA 0.139 4.459 4.320 0.000 0.000 0.263 53 K C -0.847 175.253 176.600 -0.834 0.000 0.973 53 K CA -0.678 55.250 56.287 -0.598 0.000 0.846 53 K CB 0.948 33.273 32.500 -0.292 0.000 1.100 53 K HN 0.648 nan 8.250 nan 0.000 0.438 54 W N 3.544 124.554 121.300 -0.483 0.000 2.193 54 W HA 0.051 4.711 4.660 0.000 0.000 0.338 54 W C -1.916 174.492 176.519 -0.185 0.000 1.310 54 W CA -1.586 55.605 57.345 -0.256 0.000 1.243 54 W CB -0.005 29.429 29.460 -0.043 0.000 1.165 54 W HN 0.321 nan 8.180 nan 0.000 0.566 55 P HA -0.068 nan 4.420 nan 0.000 0.264 55 P C -1.543 175.802 177.300 0.074 0.000 1.183 55 P CA -0.315 62.820 63.100 0.059 0.000 0.763 55 P CB 0.058 31.802 31.700 0.075 0.000 0.807 56 P HA -0.196 nan 4.420 nan 0.000 0.218 56 P C 0.496 177.807 177.300 0.019 0.000 1.146 56 P CA 1.628 64.743 63.100 0.024 0.000 0.813 56 P CB 0.048 31.753 31.700 0.009 0.000 0.778 57 N N -0.661 118.052 118.700 0.022 0.000 2.270 57 N HA 0.001 4.742 4.740 0.000 0.000 0.198 57 N C 0.080 175.595 175.510 0.008 0.000 1.117 57 N CA 0.441 53.497 53.050 0.010 0.000 0.845 57 N CB 0.094 38.587 38.487 0.010 0.000 0.980 57 N HN 0.090 nan 8.380 nan 0.000 0.486 58 D N 0.046 120.462 120.400 0.027 0.000 2.650 58 D HA 0.132 4.773 4.640 0.000 0.000 0.265 58 D C -0.170 176.092 176.300 -0.063 0.000 1.339 58 D CA -0.201 53.813 54.000 0.023 0.000 0.816 58 D CB 0.456 41.324 40.800 0.114 0.000 1.091 58 D HN -0.013 nan 8.370 nan 0.000 0.483 59 R N 2.156 122.577 120.500 -0.132 0.000 2.370 59 R HA 0.202 4.542 4.340 0.000 0.000 0.309 59 R C -2.099 173.954 176.300 -0.412 0.000 1.059 59 R CA -0.902 54.989 56.100 -0.348 0.000 0.981 59 R CB 0.360 30.523 30.300 -0.228 0.000 0.972 59 R HN 0.028 nan 8.270 nan 0.000 0.437 60 P HA 0.075 nan 4.420 nan 0.000 0.275 60 P C -0.832 176.233 177.300 -0.391 0.000 1.228 60 P CA -0.258 62.572 63.100 -0.449 0.000 0.786 60 P CB 1.268 32.668 31.700 -0.501 0.000 0.927 61 S N 0.501 116.061 115.700 -0.235 0.000 2.473 61 S HA 0.634 5.104 4.470 0.000 0.000 0.307 61 S C -0.178 174.360 174.600 -0.103 0.000 1.094 61 S CA -0.434 57.669 58.200 -0.162 0.000 1.070 61 S CB 1.249 64.392 63.200 -0.094 0.000 1.019 61 S HN 0.658 nan 8.310 nan 0.000 0.480 62 T N -0.604 113.919 114.554 -0.051 0.000 2.900 62 T HA 0.518 4.868 4.350 0.000 0.000 0.295 62 T C 0.574 175.293 174.700 0.032 0.000 1.044 62 T CA -1.109 60.980 62.100 -0.017 0.000 0.995 62 T CB 1.573 70.429 68.868 -0.020 0.000 1.072 62 T HN 0.616 nan 8.240 nan 0.000 0.473 63 R N 0.981 121.487 120.500 0.009 0.000 2.254 63 R HA 0.651 4.991 4.340 0.000 0.000 0.195 63 R C 0.587 176.883 176.300 -0.006 0.000 0.957 63 R CA 0.066 56.173 56.100 0.011 0.000 1.024 63 R CB 0.248 30.549 30.300 0.002 0.000 0.952 63 R HN 0.715 nan 8.270 nan 0.000 0.484 64 A N 0.693 123.504 122.820 -0.016 0.000 2.475 64 A HA 0.575 4.895 4.320 0.000 0.000 0.301 64 A C -1.744 175.820 177.584 -0.033 0.000 1.059 64 A CA -0.967 51.044 52.037 -0.044 0.000 0.710 64 A CB 1.541 20.509 19.000 -0.053 0.000 1.288 64 A HN 0.202 nan 8.150 nan 0.000 0.408 65 D N 0.427 120.805 120.400 -0.036 0.000 2.575 65 D HA 0.521 5.161 4.640 0.000 0.000 0.236 65 D C -0.928 175.368 176.300 -0.007 0.000 1.075 65 D CA -0.364 53.629 54.000 -0.012 0.000 0.860 65 D CB 2.311 43.219 40.800 0.180 0.000 1.475 65 D HN 0.496 nan 8.370 nan 0.000 0.474 66 R N 1.175 121.669 120.500 -0.011 0.000 2.451 66 R HA 0.516 4.856 4.340 0.000 0.000 0.307 66 R C -1.555 174.888 176.300 0.239 0.000 0.965 66 R CA -0.743 55.412 56.100 0.091 0.000 0.865 66 R CB 1.133 31.502 30.300 0.115 0.000 1.174 66 R HN 0.297 nan 8.270 nan 0.000 0.455 67 L N 3.218 124.650 121.223 0.348 0.000 2.385 67 L HA 0.850 5.191 4.340 0.000 0.000 0.273 67 L C -1.576 175.474 176.870 0.300 0.000 0.990 67 L CA -0.189 54.901 54.840 0.416 0.000 0.821 67 L CB 2.062 44.397 42.059 0.460 0.000 1.279 67 L HN 0.733 nan 8.230 nan 0.000 0.412 68 A N 5.761 128.751 122.820 0.282 0.000 2.475 68 A HA 0.893 5.213 4.320 0.000 0.000 0.301 68 A C -1.456 176.236 177.584 0.180 0.000 1.059 68 A CA -0.512 51.635 52.037 0.182 0.000 0.710 68 A CB 1.387 20.447 19.000 0.100 0.000 1.288 68 A HN 0.828 nan 8.150 nan 0.000 0.408 69 I N 0.646 121.304 120.570 0.148 0.000 2.842 69 I HA 0.587 4.757 4.170 0.000 0.000 0.297 69 I C 0.046 176.270 176.117 0.179 0.000 1.380 69 I CA -0.546 60.851 61.300 0.161 0.000 1.018 69 I CB 2.167 40.236 38.000 0.115 0.000 1.311 69 I HN 0.892 nan 8.210 nan 0.000 0.439 70 G N 5.053 113.977 108.800 0.207 0.000 2.367 70 G HA2 0.663 4.623 3.960 0.000 0.000 0.314 70 G HA3 0.663 4.623 3.960 0.000 0.000 0.314 70 G C -1.301 173.779 174.900 0.301 0.000 1.130 70 G CA -0.325 44.846 45.100 0.118 0.000 0.864 70 G HN 0.613 nan 8.290 nan 0.000 0.486 71 F N -0.147 119.784 119.950 -0.032 0.000 2.686 71 F HA 0.822 5.349 4.527 0.000 0.000 0.311 71 F C -0.524 175.434 175.800 0.263 0.000 1.128 71 F CA -1.234 56.898 58.000 0.219 0.000 0.946 71 F CB 1.739 40.792 39.000 0.088 0.000 1.336 71 F HN 0.740 nan 8.300 nan 0.000 0.457 72 S N 0.509 116.569 115.700 0.600 0.000 2.535 72 S HA 0.797 5.267 4.470 0.000 0.000 0.272 72 S C -1.059 173.844 174.600 0.505 0.000 1.149 72 S CA -0.138 58.319 58.200 0.428 0.000 0.888 72 S CB 1.478 64.888 63.200 0.351 0.000 1.110 72 S HN 1.548 nan 8.310 nan 0.000 0.463 73 T N -0.412 114.365 114.554 0.370 0.000 2.774 73 T HA 0.443 4.793 4.350 0.000 0.000 0.325 73 T C -0.350 174.448 174.700 0.164 0.000 1.753 73 T CA 0.068 62.288 62.100 0.199 0.000 1.024 73 T CB 0.901 69.874 68.868 0.174 0.000 1.628 73 T HN 1.828 nan 8.240 nan 0.000 0.497 74 V N 0.017 119.974 119.914 0.071 0.000 3.477 74 V HA 0.481 4.601 4.120 0.000 0.000 0.297 74 V C 0.617 176.740 176.094 0.050 0.000 1.433 74 V CA -0.058 62.286 62.300 0.074 0.000 1.052 74 V CB -0.302 31.553 31.823 0.053 0.000 0.895 74 V HN 0.792 nan 8.190 nan 0.000 0.438 75 Q N 1.206 121.020 119.800 0.023 0.000 2.330 75 Q HA 0.343 4.683 4.340 0.000 0.000 0.279 75 Q C 1.638 177.661 176.000 0.038 0.000 1.024 75 Q CA 0.619 56.428 55.803 0.009 0.000 0.900 75 Q CB 1.283 30.003 28.738 -0.030 0.000 1.221 75 Q HN 0.576 nan 8.270 nan 0.000 0.396 76 K N 2.870 123.284 120.400 0.024 0.000 2.148 76 K HA -0.078 4.242 4.320 0.000 0.000 0.204 76 K C 0.435 177.050 176.600 0.026 0.000 1.050 76 K CA 1.403 57.700 56.287 0.017 0.000 0.942 76 K CB 0.077 32.577 32.500 -0.001 0.000 0.724 76 K HN 0.603 nan 8.250 nan 0.000 0.446 77 E N -1.011 119.209 120.200 0.034 0.000 2.263 77 E HA 0.679 5.030 4.350 0.000 0.000 0.268 77 E C -1.399 175.230 176.600 0.047 0.000 0.884 77 E CA -0.594 55.836 56.400 0.050 0.000 0.766 77 E CB 1.676 31.408 29.700 0.052 0.000 1.196 77 E HN 0.452 nan 8.360 nan 0.000 0.416 78 A N 1.712 124.571 122.820 0.066 0.000 2.605 78 A HA 0.575 4.895 4.320 0.000 0.000 0.294 78 A C -1.323 176.314 177.584 0.089 0.000 1.062 78 A CA -0.608 51.484 52.037 0.091 0.000 0.682 78 A CB 1.407 20.513 19.000 0.176 0.000 1.278 78 A HN 0.236 nan 8.150 nan 0.000 0.410 79 V N 2.781 122.734 119.914 0.065 0.000 2.435 79 V HA 0.373 4.493 4.120 0.000 0.000 0.290 79 V C 0.743 176.794 176.094 -0.071 0.000 1.030 79 V CA -0.301 62.017 62.300 0.030 0.000 0.881 79 V CB 1.306 33.140 31.823 0.018 0.000 0.983 79 V HN 0.842 nan 8.190 nan 0.000 0.445 80 L N 4.181 125.295 121.223 -0.183 0.000 2.349 80 L HA 0.369 4.709 4.340 0.000 0.000 0.200 80 L C -0.032 176.658 176.870 -0.302 0.000 1.064 80 L CA 0.733 55.344 54.840 -0.382 0.000 0.821 80 L CB 0.235 41.976 42.059 -0.530 0.000 1.027 80 L HN 0.403 nan 8.230 nan 0.000 0.476 81 V N 0.577 120.361 119.914 -0.216 0.000 2.686 81 V HA 0.442 4.562 4.120 0.000 0.000 0.306 81 V C -0.731 175.287 176.094 -0.127 0.000 1.065 81 V CA -0.628 61.569 62.300 -0.172 0.000 0.894 81 V CB 2.611 34.332 31.823 -0.169 0.000 1.004 81 V HN 0.204 nan 8.190 nan 0.000 0.424 82 R N 2.883 123.331 120.500 -0.086 0.000 2.561 82 R HA 0.813 5.153 4.340 0.000 0.000 0.297 82 R C -1.828 174.473 176.300 0.002 0.000 0.969 82 R CA -0.434 55.651 56.100 -0.026 0.000 0.879 82 R CB 2.216 32.516 30.300 0.000 0.000 1.178 82 R HN 0.556 nan 8.270 nan 0.000 0.445 83 V N 3.959 123.918 119.914 0.075 0.000 2.398 83 V HA 0.368 4.488 4.120 0.000 0.000 0.286 83 V C -0.430 175.881 176.094 0.362 0.000 1.026 83 V CA -0.673 61.726 62.300 0.164 0.000 0.868 83 V CB 1.675 33.581 31.823 0.139 0.000 0.982 83 V HN 0.760 nan 8.190 nan 0.000 0.443 84 D N 2.298 122.863 120.400 0.274 0.000 2.362 84 D HA 0.423 5.064 4.640 0.000 0.000 0.247 84 D C 0.022 176.447 176.300 0.208 0.000 1.050 84 D CA -0.098 54.068 54.000 0.277 0.000 0.839 84 D CB 2.377 43.274 40.800 0.162 0.000 1.283 84 D HN 0.651 nan 8.370 nan 0.000 0.477 85 S N 0.788 116.642 115.700 0.257 0.000 2.608 85 S HA 0.261 4.731 4.470 0.000 0.000 0.261 85 S C 0.619 175.270 174.600 0.085 0.000 1.314 85 S CA -0.692 57.587 58.200 0.132 0.000 0.992 85 S CB 0.816 64.153 63.200 0.228 0.000 0.935 85 S HN 0.326 nan 8.310 nan 0.000 0.564 86 S N 1.406 117.128 115.700 0.037 0.000 2.553 86 S HA 0.094 4.564 4.470 0.000 0.000 0.271 86 S C 0.554 175.180 174.600 0.043 0.000 1.362 86 S CA -0.370 57.849 58.200 0.032 0.000 1.010 86 S CB -0.099 63.107 63.200 0.011 0.000 0.865 86 S HN 0.761 nan 8.310 nan 0.000 0.543 87 S N 1.045 116.764 115.700 0.032 0.000 2.558 87 S HA 0.381 4.851 4.470 0.000 0.000 0.293 87 S C 1.502 176.120 174.600 0.030 0.000 1.292 87 S CA 0.541 58.759 58.200 0.029 0.000 1.063 87 S CB 0.179 63.390 63.200 0.019 0.000 0.831 87 S HN 1.224 nan 8.310 nan 0.000 0.499 88 G N 1.703 110.522 108.800 0.032 0.000 2.217 88 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 88 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 88 G C -0.098 174.827 174.900 0.042 0.000 0.990 88 G CA -0.100 45.018 45.100 0.030 0.000 0.627 88 G HN 0.568 nan 8.290 nan 0.000 0.522 89 L N 0.198 121.455 121.223 0.057 0.000 2.331 89 L HA 0.679 5.019 4.340 0.000 0.000 0.275 89 L C 1.693 178.628 176.870 0.107 0.000 1.022 89 L CA -0.236 54.652 54.840 0.080 0.000 0.812 89 L CB 1.713 43.828 42.059 0.094 0.000 1.257 89 L HN 0.082 nan 8.230 nan 0.000 0.435 90 G N -0.353 108.518 108.800 0.119 0.000 2.683 90 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 90 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 90 G C 0.217 175.272 174.900 0.259 0.000 1.142 90 G CA -0.207 44.989 45.100 0.160 0.000 0.793 90 G HN 0.599 nan 8.290 nan 0.000 0.534 91 D N 0.285 120.820 120.400 0.224 0.000 2.506 91 D HA 0.371 5.011 4.640 0.000 0.000 0.234 91 D C -0.086 176.419 176.300 0.343 0.000 1.143 91 D CA 0.658 54.782 54.000 0.206 0.000 0.871 91 D CB 0.394 41.387 40.800 0.322 0.000 1.190 91 D HN 0.524 nan 8.370 nan 0.000 0.459 92 Y N -0.865 119.376 120.300 -0.098 0.000 2.732 92 Y HA 0.583 5.134 4.550 0.000 0.000 0.342 92 Y C -2.286 173.449 175.900 -0.276 0.000 1.203 92 Y CA -1.489 56.592 58.100 -0.033 0.000 1.092 92 Y CB 0.896 39.378 38.460 0.037 0.000 1.345 92 Y HN 0.326 nan 8.280 nan 0.000 0.458 93 L N 1.896 123.109 121.223 -0.016 0.000 2.482 93 L HA 0.705 5.045 4.340 0.000 0.000 0.263 93 L C -1.685 175.209 176.870 0.039 0.000 0.957 93 L CA -0.337 54.417 54.840 -0.143 0.000 0.836 93 L CB 2.294 44.256 42.059 -0.162 0.000 1.324 93 L HN 0.908 nan 8.230 nan 0.000 0.406 94 E N 4.353 124.522 120.200 -0.052 0.000 2.274 94 E HA 0.355 4.705 4.350 0.000 0.000 0.269 94 E C -2.026 174.362 176.600 -0.352 0.000 0.891 94 E CA -0.811 55.534 56.400 -0.092 0.000 0.784 94 E CB 2.059 31.804 29.700 0.076 0.000 1.225 94 E HN 0.647 nan 8.360 nan 0.000 0.412 95 L N 6.415 127.449 121.223 -0.316 0.000 2.292 95 L HA 0.496 4.836 4.340 0.000 0.000 0.284 95 L C -0.899 175.821 176.870 -0.250 0.000 1.065 95 L CA 0.192 54.814 54.840 -0.363 0.000 0.806 95 L CB 0.642 42.538 42.059 -0.273 0.000 1.175 95 L HN 0.666 nan 8.230 nan 0.000 0.431 96 H N 3.260 122.253 119.070 -0.128 0.000 3.014 96 H HA 0.536 5.092 4.556 0.000 0.000 0.337 96 H C -1.487 173.803 175.328 -0.063 0.000 1.320 96 H CA -1.291 54.703 56.048 -0.091 0.000 1.128 96 H CB 1.166 30.899 29.762 -0.048 0.000 1.862 96 H HN 0.502 nan 8.280 nan 0.000 0.536 97 I N 1.999 122.668 120.570 0.166 0.000 2.389 97 I HA 0.177 4.347 4.170 0.000 0.000 0.288 97 I C -1.003 175.176 176.117 0.104 0.000 0.999 97 I CA -0.403 60.962 61.300 0.107 0.000 1.129 97 I CB 1.509 39.547 38.000 0.064 0.000 1.288 97 I HN 0.558 nan 8.210 nan 0.000 0.444 98 H N 5.905 124.959 119.070 -0.026 0.000 2.658 98 H HA 0.295 4.851 4.556 0.000 0.000 0.337 98 H C -0.597 174.718 175.328 -0.022 0.000 1.009 98 H CA -0.515 55.486 56.048 -0.078 0.000 1.231 98 H CB 1.167 30.819 29.762 -0.182 0.000 1.508 98 H HN 0.558 nan 8.280 nan 0.000 0.517 99 Q N 3.754 123.314 119.800 -0.400 0.000 2.451 99 Q HA -0.230 4.111 4.340 0.000 0.000 0.305 99 Q C 0.886 176.815 176.000 -0.118 0.000 1.345 99 Q CA 1.039 56.663 55.803 -0.298 0.000 0.854 99 Q CB -1.466 27.012 28.738 -0.434 0.000 1.162 99 Q HN 1.285 nan 8.270 nan 0.000 0.440 100 G N -0.580 108.198 108.800 -0.037 0.000 2.168 100 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 100 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 100 G C -0.075 174.858 174.900 0.054 0.000 0.977 100 G CA 0.883 46.000 45.100 0.027 0.000 0.659 100 G HN 0.317 nan 8.290 nan 0.000 0.533 101 K N -0.484 119.939 120.400 0.039 0.000 2.270 101 K HA 0.719 5.039 4.320 0.000 0.000 0.255 101 K C -0.231 176.437 176.600 0.113 0.000 0.936 101 K CA -1.000 55.333 56.287 0.077 0.000 0.809 101 K CB 2.407 34.935 32.500 0.047 0.000 1.131 101 K HN 0.170 nan 8.250 nan 0.000 0.427 102 I N 1.406 122.056 120.570 0.133 0.000 2.472 102 I HA 0.533 4.703 4.170 0.000 0.000 0.290 102 I C -0.012 176.186 176.117 0.134 0.000 1.016 102 I CA 0.612 61.978 61.300 0.110 0.000 1.348 102 I CB 1.004 39.055 38.000 0.085 0.000 1.417 102 I HN 0.721 nan 8.210 nan 0.000 0.521 103 G N 5.227 114.104 108.800 0.128 0.000 2.623 103 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 103 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 103 G C -2.102 172.707 174.900 -0.150 0.000 1.437 103 G CA -0.524 44.637 45.100 0.102 0.000 0.798 103 G HN 0.492 nan 8.290 nan 0.000 0.488 104 V N 0.228 120.043 119.914 -0.166 0.000 2.735 104 V HA 0.684 4.804 4.120 0.000 0.000 0.310 104 V C -0.302 175.670 176.094 -0.203 0.000 1.061 104 V CA -0.872 61.193 62.300 -0.392 0.000 0.913 104 V CB 2.014 33.448 31.823 -0.649 0.000 1.005 104 V HN 0.788 nan 8.190 nan 0.000 0.428 105 K N 4.308 124.561 120.400 -0.246 0.000 2.413 105 K HA 0.698 5.019 4.320 0.000 0.000 0.257 105 K C -1.386 175.134 176.600 -0.133 0.000 0.946 105 K CA -0.445 55.794 56.287 -0.081 0.000 0.823 105 K CB 1.408 33.983 32.500 0.124 0.000 1.109 105 K HN 0.594 nan 8.250 nan 0.000 0.427 106 F N 0.793 120.521 119.950 -0.370 0.000 2.664 106 F HA 0.639 5.166 4.527 0.000 0.000 0.329 106 F C -1.090 174.294 175.800 -0.695 0.000 1.090 106 F CA -1.068 56.519 58.000 -0.688 0.000 0.978 106 F CB 1.555 40.255 39.000 -0.500 0.000 1.378 106 F HN 0.329 nan 8.300 nan 0.000 0.495 107 N N 0.671 118.982 118.700 -0.649 0.000 2.578 107 N HA 0.316 5.056 4.740 0.000 0.000 0.282 107 N C -1.192 174.173 175.510 -0.241 0.000 1.119 107 N CA -0.373 52.418 53.050 -0.432 0.000 0.948 107 N CB 2.371 40.616 38.487 -0.402 0.000 1.546 107 N HN 0.901 nan 8.380 nan 0.000 0.525 108 V N 0.958 120.833 119.914 -0.066 0.000 2.940 108 V HA 0.662 4.782 4.120 0.000 0.000 0.366 108 V C 1.068 177.178 176.094 0.026 0.000 1.353 108 V CA 0.488 62.780 62.300 -0.013 0.000 1.232 108 V CB 0.075 31.921 31.823 0.038 0.000 1.278 108 V HN 0.846 nan 8.190 nan 0.000 0.546 109 G N -0.235 108.572 108.800 0.011 0.000 2.336 109 G HA2 -0.206 3.754 3.960 0.000 0.000 0.194 109 G HA3 -0.206 3.754 3.960 0.000 0.000 0.194 109 G C 0.337 175.245 174.900 0.014 0.000 0.999 109 G CA 0.364 45.481 45.100 0.028 0.000 0.669 109 G HN 0.574 nan 8.290 nan 0.000 0.482 110 T N 0.788 115.340 114.554 -0.004 0.000 2.281 110 T HA 0.400 4.750 4.350 0.000 0.000 0.180 110 T C 0.087 174.767 174.700 -0.033 0.000 0.683 110 T CA 0.289 62.382 62.100 -0.011 0.000 1.735 110 T CB 0.206 69.071 68.868 -0.005 0.000 3.036 110 T HN 0.197 nan 8.240 nan 0.000 0.399 111 D N 2.043 122.406 120.400 -0.061 0.000 2.294 111 D HA 0.295 4.935 4.640 0.000 0.000 0.250 111 D C -0.878 175.327 176.300 -0.159 0.000 1.058 111 D CA -0.327 53.622 54.000 -0.085 0.000 0.950 111 D CB 0.651 41.402 40.800 -0.081 0.000 1.158 111 D HN 0.249 nan 8.370 nan 0.000 0.453 112 D N 0.765 121.081 120.400 -0.139 0.000 2.425 112 D HA 0.234 4.875 4.640 0.000 0.000 0.247 112 D C -0.091 176.028 176.300 -0.303 0.000 1.147 112 D CA 0.333 54.208 54.000 -0.209 0.000 0.879 112 D CB 0.731 41.491 40.800 -0.067 0.000 1.179 112 D HN 0.182 nan 8.370 nan 0.000 0.456 113 I N 1.460 121.695 120.570 -0.559 0.000 2.465 113 I HA 0.501 4.671 4.170 0.000 0.000 0.291 113 I C -0.269 175.578 176.117 -0.452 0.000 1.014 113 I CA -0.646 60.306 61.300 -0.580 0.000 1.093 113 I CB 1.971 39.405 38.000 -0.944 0.000 1.267 113 I HN 0.308 nan 8.210 nan 0.000 0.431 114 A N 7.193 129.903 122.820 -0.183 0.000 2.355 114 A HA 0.887 5.207 4.320 0.000 0.000 0.317 114 A C -1.130 176.476 177.584 0.036 0.000 1.094 114 A CA -0.538 51.476 52.037 -0.038 0.000 0.764 114 A CB 1.324 20.332 19.000 0.013 0.000 1.230 114 A HN 0.733 nan 8.150 nan 0.000 0.448 115 I N 0.828 121.464 120.570 0.111 0.000 2.647 115 I HA 0.660 4.830 4.170 0.000 0.000 0.295 115 I C -0.824 175.379 176.117 0.143 0.000 1.078 115 I CA -0.274 61.110 61.300 0.140 0.000 1.048 115 I CB 1.793 39.923 38.000 0.216 0.000 1.239 115 I HN 0.826 nan 8.210 nan 0.000 0.421 116 E N 4.535 124.812 120.200 0.128 0.000 2.390 116 E HA 0.261 4.611 4.350 0.000 0.000 0.277 116 E C -1.742 174.934 176.600 0.127 0.000 0.939 116 E CA -0.717 55.763 56.400 0.133 0.000 0.769 116 E CB 2.065 31.841 29.700 0.126 0.000 1.251 116 E HN 0.561 nan 8.360 nan 0.000 0.450 117 E N 1.212 121.497 120.200 0.141 0.000 2.046 117 E HA 0.229 4.579 4.350 0.000 0.000 0.279 117 E C -0.731 175.936 176.600 0.112 0.000 0.989 117 E CA 0.070 56.560 56.400 0.151 0.000 0.798 117 E CB 0.953 30.793 29.700 0.233 0.000 1.086 117 E HN 0.372 nan 8.360 nan 0.000 0.399 118 S N 3.936 119.678 115.700 0.070 0.000 2.486 118 S HA 0.028 4.498 4.470 0.000 0.000 0.220 118 S C 1.006 175.603 174.600 -0.004 0.000 1.011 118 S CA -0.080 58.141 58.200 0.036 0.000 0.921 118 S CB 0.067 63.284 63.200 0.029 0.000 0.785 118 S HN 0.529 nan 8.310 nan 0.000 0.517 119 N N 1.902 120.582 118.700 -0.033 0.000 2.463 119 N HA 0.200 4.940 4.740 0.000 0.000 0.181 119 N C 0.173 175.572 175.510 -0.185 0.000 1.078 119 N CA 0.331 53.315 53.050 -0.110 0.000 0.902 119 N CB 0.177 38.574 38.487 -0.150 0.000 0.970 119 N HN 0.356 nan 8.380 nan 0.000 0.451 120 A N 0.836 123.568 122.820 -0.146 0.000 2.359 120 A HA 0.475 4.795 4.320 0.000 0.000 0.303 120 A C -0.446 177.153 177.584 0.024 0.000 1.066 120 A CA -0.620 51.292 52.037 -0.208 0.000 0.730 120 A CB 1.300 19.844 19.000 -0.761 0.000 1.211 120 A HN -0.086 nan 8.150 nan 0.000 0.439 121 I N 3.631 124.209 120.570 0.013 0.000 2.668 121 I HA -0.006 4.165 4.170 0.000 0.000 0.285 121 I C 0.787 176.973 176.117 0.116 0.000 1.168 121 I CA 0.057 61.397 61.300 0.066 0.000 1.424 121 I CB 0.198 38.227 38.000 0.049 0.000 1.377 121 I HN 0.656 nan 8.210 nan 0.000 0.560 122 I N 2.902 123.540 120.570 0.114 0.000 4.240 122 I HA 0.198 4.369 4.170 0.000 0.000 0.331 122 I C 0.743 177.002 176.117 0.236 0.000 1.381 122 I CA 0.069 61.387 61.300 0.030 0.000 1.136 122 I CB -0.537 37.497 38.000 0.057 0.000 1.137 122 I HN 0.507 nan 8.210 nan 0.000 0.411 123 N N 1.157 119.987 118.700 0.216 0.000 2.558 123 N HA 0.000 4.740 4.740 0.000 0.000 0.281 123 N C 0.086 175.704 175.510 0.180 0.000 1.219 123 N CA 0.065 53.249 53.050 0.224 0.000 0.942 123 N CB -0.469 38.113 38.487 0.158 0.000 1.241 123 N HN 0.481 nan 8.380 nan 0.000 0.511 124 D N -1.547 118.979 120.400 0.210 0.000 2.328 124 D HA 0.146 4.786 4.640 0.000 0.000 0.221 124 D C 1.231 177.618 176.300 0.145 0.000 1.072 124 D CA 0.182 54.283 54.000 0.167 0.000 0.850 124 D CB -0.451 40.463 40.800 0.190 0.000 0.922 124 D HN 0.310 nan 8.370 nan 0.000 0.516 125 G N 0.186 109.083 108.800 0.161 0.000 2.168 125 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 125 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 125 G C 0.214 175.176 174.900 0.104 0.000 0.977 125 G CA 0.473 45.653 45.100 0.134 0.000 0.659 125 G HN 0.476 nan 8.290 nan 0.000 0.533 126 K N -0.975 119.465 120.400 0.066 0.000 2.106 126 K HA 0.555 4.875 4.320 0.000 0.000 0.246 126 K C 0.079 176.501 176.600 -0.297 0.000 0.987 126 K CA -1.101 55.136 56.287 -0.083 0.000 0.904 126 K CB 0.941 33.369 32.500 -0.121 0.000 1.071 126 K HN 0.169 nan 8.250 nan 0.000 0.453 127 Y N 2.557 122.583 120.300 -0.456 0.000 2.526 127 Y HA 0.016 4.566 4.550 0.000 0.000 0.330 127 Y C -0.449 174.885 175.900 -0.945 0.000 1.156 127 Y CA 0.575 58.321 58.100 -0.591 0.000 1.419 127 Y CB 0.360 38.499 38.460 -0.533 0.000 1.250 127 Y HN 0.460 nan 8.280 nan 0.000 0.540 128 H N 4.017 122.299 119.070 -1.313 0.000 2.895 128 H HA 0.541 5.097 4.556 0.000 0.000 0.373 128 H C -1.213 173.359 175.328 -1.260 0.000 1.174 128 H CA -0.827 54.495 56.048 -1.210 0.000 1.144 128 H CB 1.812 30.946 29.762 -1.047 0.000 1.793 128 H HN 0.466 nan 8.280 nan 0.000 0.551 129 V N 1.998 121.545 119.914 -0.611 0.000 2.513 129 V HA 0.312 4.432 4.120 0.000 0.000 0.299 129 V C -0.133 175.897 176.094 -0.107 0.000 1.035 129 V CA -0.781 61.330 62.300 -0.315 0.000 0.889 129 V CB 2.170 33.874 31.823 -0.198 0.000 0.988 129 V HN 0.438 nan 8.190 nan 0.000 0.440 130 V N 6.245 126.198 119.914 0.064 0.000 2.588 130 V HA 0.650 4.770 4.120 0.000 0.000 0.304 130 V C -0.507 175.645 176.094 0.096 0.000 1.042 130 V CA -0.555 61.807 62.300 0.103 0.000 0.877 130 V CB 1.881 33.818 31.823 0.191 0.000 0.996 130 V HN 0.943 nan 8.190 nan 0.000 0.425 131 R N 5.687 126.237 120.500 0.083 0.000 2.393 131 R HA 0.519 4.859 4.340 0.000 0.000 0.315 131 R C -1.541 174.846 176.300 0.145 0.000 0.952 131 R CA -0.364 55.790 56.100 0.091 0.000 0.842 131 R CB 2.210 32.522 30.300 0.021 0.000 1.163 131 R HN 0.701 nan 8.270 nan 0.000 0.450 132 F N 1.407 121.368 119.950 0.018 0.000 2.495 132 F HA 0.483 5.010 4.527 0.000 0.000 0.327 132 F C -0.763 175.031 175.800 -0.009 0.000 1.103 132 F CA -0.298 57.705 58.000 0.005 0.000 0.949 132 F CB 2.183 41.190 39.000 0.011 0.000 1.142 132 F HN 0.259 nan 8.300 nan 0.000 0.457 133 T N 6.240 120.262 114.554 -0.886 0.000 2.841 133 T HA 0.415 4.765 4.350 0.000 0.000 0.283 133 T C -1.080 172.866 174.700 -1.257 0.000 1.000 133 T CA -0.667 60.978 62.100 -0.758 0.000 0.977 133 T CB 1.350 69.975 68.868 -0.406 0.000 0.979 133 T HN 0.676 nan 8.240 nan 0.000 0.446 134 R N 1.751 121.815 120.500 -0.726 0.000 2.445 134 R HA 0.619 4.959 4.340 0.000 0.000 0.308 134 R C -0.983 175.140 176.300 -0.295 0.000 0.961 134 R CA -0.431 55.345 56.100 -0.540 0.000 0.862 134 R CB 1.127 31.148 30.300 -0.465 0.000 1.144 134 R HN 0.577 nan 8.270 nan 0.000 0.447 135 S N 3.028 118.593 115.700 -0.224 0.000 2.745 135 S HA 0.494 4.964 4.470 0.000 0.000 0.283 135 S C 0.240 174.809 174.600 -0.051 0.000 1.170 135 S CA 0.443 58.575 58.200 -0.112 0.000 1.119 135 S CB 0.795 63.943 63.200 -0.087 0.000 1.035 135 S HN 1.067 nan 8.310 nan 0.000 0.483 136 G N 4.311 113.094 108.800 -0.029 0.000 2.565 136 G HA2 -0.284 3.677 3.960 0.000 0.000 0.295 136 G HA3 -0.284 3.677 3.960 0.000 0.000 0.295 136 G C 0.930 175.874 174.900 0.074 0.000 1.165 136 G CA 0.287 45.402 45.100 0.024 0.000 0.977 136 G HN 1.445 nan 8.290 nan 0.000 0.546 137 G N 0.532 109.407 108.800 0.125 0.000 2.838 137 G HA2 0.289 4.249 3.960 0.000 0.000 0.210 137 G HA3 0.289 4.249 3.960 0.000 0.000 0.210 137 G C 0.600 175.640 174.900 0.232 0.000 1.153 137 G CA 0.890 46.126 45.100 0.226 0.000 0.778 137 G HN 0.673 nan 8.290 nan 0.000 0.539 138 N N 0.898 119.657 118.700 0.098 0.000 2.513 138 N HA 0.606 5.346 4.740 0.000 0.000 0.274 138 N C -0.192 175.254 175.510 -0.106 0.000 1.189 138 N CA 0.112 53.135 53.050 -0.044 0.000 0.975 138 N CB 1.732 40.175 38.487 -0.074 0.000 1.157 138 N HN 0.207 nan 8.380 nan 0.000 0.465 139 A N -0.009 122.681 122.820 -0.218 0.000 2.556 139 A HA 0.752 5.072 4.320 0.000 0.000 0.294 139 A C -0.771 176.618 177.584 -0.325 0.000 1.091 139 A CA -0.547 51.332 52.037 -0.262 0.000 0.704 139 A CB 1.503 20.546 19.000 0.071 0.000 1.300 139 A HN 0.445 nan 8.150 nan 0.000 0.406 140 T N 0.807 115.100 114.554 -0.435 0.000 2.881 140 T HA 0.609 4.959 4.350 0.000 0.000 0.290 140 T C -1.587 172.983 174.700 -0.216 0.000 1.000 140 T CA -0.174 61.760 62.100 -0.278 0.000 0.978 140 T CB 1.040 69.755 68.868 -0.255 0.000 0.997 140 T HN 0.744 nan 8.240 nan 0.000 0.443 141 L N 3.171 124.379 121.223 -0.025 0.000 2.408 141 L HA 0.663 5.003 4.340 0.000 0.000 0.268 141 L C -1.093 175.823 176.870 0.077 0.000 0.986 141 L CA -0.230 54.666 54.840 0.092 0.000 0.820 141 L CB 2.067 44.237 42.059 0.185 0.000 1.303 141 L HN 0.578 nan 8.230 nan 0.000 0.411 142 Q N 3.156 123.003 119.800 0.080 0.000 2.289 142 Q HA 0.620 4.960 4.340 0.000 0.000 0.270 142 Q C -2.023 173.993 176.000 0.027 0.000 1.038 142 Q CA -0.643 55.196 55.803 0.059 0.000 0.812 142 Q CB 2.723 31.476 28.738 0.024 0.000 1.300 142 Q HN 0.531 nan 8.270 nan 0.000 0.427 143 V N 4.202 124.112 119.914 -0.006 0.000 2.448 143 V HA 0.282 4.402 4.120 0.000 0.000 0.295 143 V C 0.117 175.905 176.094 -0.510 0.000 1.025 143 V CA -0.317 61.864 62.300 -0.199 0.000 0.859 143 V CB 1.518 33.241 31.823 -0.167 0.000 0.988 143 V HN 0.972 nan 8.190 nan 0.000 0.431 144 D N 3.084 123.191 120.400 -0.489 0.000 3.771 144 D HA -0.259 4.381 4.640 0.000 0.000 0.145 144 D C 1.191 177.297 176.300 -0.323 0.000 0.892 144 D CA 1.821 55.519 54.000 -0.502 0.000 1.080 144 D CB -0.810 39.460 40.800 -0.884 0.000 0.498 144 D HN 0.651 nan 8.370 nan 0.000 0.499 145 S N -0.331 115.177 115.700 -0.321 0.000 2.651 145 S HA 0.175 4.646 4.470 0.000 0.000 0.246 145 S C -0.603 174.064 174.600 0.111 0.000 1.039 145 S CA -0.583 57.575 58.200 -0.070 0.000 1.013 145 S CB -0.030 63.168 63.200 -0.005 0.000 0.861 145 S HN 0.229 nan 8.310 nan 0.000 0.485 146 W N 2.831 124.144 121.300 0.021 0.000 2.126 146 W HA 0.348 5.008 4.660 0.000 0.000 0.346 146 W C -2.510 174.019 176.519 0.017 0.000 1.279 146 W CA -3.104 54.252 57.345 0.018 0.000 1.259 146 W CB -1.252 28.217 29.460 0.015 0.000 1.133 146 W HN 0.084 nan 8.180 nan 0.000 0.592 147 P HA -0.050 nan 4.420 nan 0.000 0.264 147 P C -0.185 177.196 177.300 0.135 0.000 1.179 147 P CA 0.118 63.303 63.100 0.142 0.000 0.763 147 P CB 0.251 32.010 31.700 0.099 0.000 0.806 148 V N 4.804 124.772 119.914 0.090 0.000 2.614 148 V HA 0.117 4.237 4.120 0.000 0.000 0.291 148 V C 0.809 176.942 176.094 0.066 0.000 1.049 148 V CA 0.156 62.497 62.300 0.069 0.000 1.038 148 V CB 0.224 32.070 31.823 0.039 0.000 0.980 148 V HN 0.361 nan 8.190 nan 0.000 0.481 149 I N 4.361 124.968 120.570 0.061 0.000 2.377 149 I HA 0.425 4.595 4.170 0.000 0.000 0.293 149 I C 0.094 176.220 176.117 0.015 0.000 0.987 149 I CA -0.179 61.155 61.300 0.056 0.000 1.185 149 I CB 1.398 39.446 38.000 0.079 0.000 1.341 149 I HN 0.679 nan 8.210 nan 0.000 0.455 150 E N 5.501 125.706 120.200 0.009 0.000 2.212 150 E HA 0.601 4.952 4.350 0.000 0.000 0.268 150 E C -0.917 175.609 176.600 -0.123 0.000 0.902 150 E CA -1.103 55.243 56.400 -0.090 0.000 0.779 150 E CB 2.694 32.401 29.700 0.012 0.000 1.172 150 E HN 0.262 nan 8.360 nan 0.000 0.409 151 R N 2.237 122.549 120.500 -0.313 0.000 2.476 151 R HA 0.311 4.651 4.340 0.000 0.000 0.305 151 R C -2.034 173.998 176.300 -0.445 0.000 0.965 151 R CA -0.464 55.516 56.100 -0.201 0.000 0.867 151 R CB 0.555 30.823 30.300 -0.053 0.000 1.176 151 R HN 0.509 nan 8.270 nan 0.000 0.447 152 Y N 5.164 125.486 120.300 0.037 0.000 2.447 152 Y HA 0.392 4.942 4.550 0.000 0.000 0.325 152 Y C -1.778 174.135 175.900 0.022 0.000 0.976 152 Y CA -2.440 55.679 58.100 0.031 0.000 1.280 152 Y CB 1.341 39.813 38.460 0.020 0.000 1.104 152 Y HN 0.562 nan 8.280 nan 0.000 0.486 153 P HA 0.080 nan 4.420 nan 0.000 0.265 153 P C -0.176 177.169 177.300 0.076 0.000 1.187 153 P CA -0.045 63.092 63.100 0.061 0.000 0.766 153 P CB 0.739 32.451 31.700 0.020 0.000 0.820 154 A N 2.616 125.466 122.820 0.049 0.000 2.425 154 A HA 0.530 4.850 4.320 0.000 0.000 0.242 154 A C 0.816 178.415 177.584 0.026 0.000 1.077 154 A CA 0.466 52.525 52.037 0.037 0.000 0.781 154 A CB -0.803 18.212 19.000 0.025 0.000 1.020 154 A HN 0.921 nan 8.150 nan 0.000 0.494 155 G N -1.087 107.727 108.800 0.023 0.000 2.892 155 G HA2 0.358 4.318 3.960 0.000 0.000 0.686 155 G HA3 0.358 4.318 3.960 0.000 0.000 0.686 155 G C 0.050 174.963 174.900 0.023 0.000 1.244 155 G CA 0.217 45.328 45.100 0.018 0.000 0.947 155 G HN 2.125 nan 8.290 nan 0.000 0.584 156 R N 2.463 122.976 120.500 0.022 0.000 2.449 156 R HA 0.525 4.865 4.340 0.000 0.000 0.296 156 R C 0.567 176.882 176.300 0.024 0.000 1.047 156 R CA 0.370 56.486 56.100 0.027 0.000 1.018 156 R CB 0.244 30.558 30.300 0.023 0.000 0.962 156 R HN 0.837 nan 8.270 nan 0.000 0.428 157 Q N 1.724 121.544 119.800 0.033 0.000 2.222 157 Q HA 0.425 4.765 4.340 0.000 0.000 0.252 157 Q C 0.230 176.254 176.000 0.040 0.000 0.926 157 Q CA -0.783 55.040 55.803 0.033 0.000 0.899 157 Q CB 1.483 30.250 28.738 0.048 0.000 1.250 157 Q HN 0.632 nan 8.270 nan 0.000 0.441 158 L N 0.891 122.136 121.223 0.037 0.000 2.472 158 L HA 0.011 4.351 4.340 0.000 0.000 0.273 158 L C 1.376 178.282 176.870 0.060 0.000 1.254 158 L CA 0.698 55.564 54.840 0.043 0.000 0.823 158 L CB 0.056 42.139 42.059 0.040 0.000 1.096 158 L HN 0.859 nan 8.230 nan 0.000 0.521 159 T N -2.789 111.798 114.554 0.056 0.000 3.144 159 T HA 0.427 4.777 4.350 0.000 0.000 0.290 159 T C -0.013 174.721 174.700 0.057 0.000 0.966 159 T CA -0.236 61.898 62.100 0.056 0.000 0.907 159 T CB -0.112 68.780 68.868 0.041 0.000 1.152 159 T HN 0.224 nan 8.240 nan 0.000 0.532 160 I N 2.178 122.792 120.570 0.072 0.000 2.447 160 I HA 0.449 4.619 4.170 0.000 0.000 0.287 160 I C -1.060 175.159 176.117 0.171 0.000 1.023 160 I CA -1.220 60.136 61.300 0.094 0.000 1.083 160 I CB 2.092 40.129 38.000 0.063 0.000 1.245 160 I HN 0.075 nan 8.210 nan 0.000 0.434 161 F N 6.679 126.624 119.950 -0.008 0.000 2.439 161 F HA 0.350 4.877 4.527 0.000 0.000 0.356 161 F C 0.056 175.843 175.800 -0.023 0.000 1.161 161 F CA -1.027 56.971 58.000 -0.002 0.000 1.151 161 F CB -0.396 38.605 39.000 0.002 0.000 1.222 161 F HN 0.439 nan 8.300 nan 0.000 0.558 162 N N 2.685 121.560 118.700 0.292 0.000 2.499 162 N HA 0.207 4.947 4.740 0.000 0.000 0.281 162 N C 0.151 175.615 175.510 -0.077 0.000 1.098 162 N CA -0.094 52.989 53.050 0.054 0.000 0.979 162 N CB 1.079 39.606 38.487 0.065 0.000 1.121 162 N HN 0.523 nan 8.380 nan 0.000 0.466 163 S N 0.431 116.027 115.700 -0.173 0.000 3.697 163 S HA -0.226 4.244 4.470 0.000 0.000 0.388 163 S C -0.618 173.808 174.600 -0.289 0.000 0.941 163 S CA 0.093 58.175 58.200 -0.197 0.000 1.247 163 S CB -1.341 61.808 63.200 -0.085 0.000 0.904 163 S HN 0.576 nan 8.310 nan 0.000 0.518 164 Q N 1.056 120.528 119.800 -0.548 0.000 2.297 164 Q HA 0.506 4.846 4.340 0.000 0.000 0.267 164 Q C 1.171 176.958 176.000 -0.355 0.000 1.006 164 Q CA 0.464 55.880 55.803 -0.644 0.000 0.896 164 Q CB 1.005 29.112 28.738 -1.052 0.000 1.186 164 Q HN 0.606 nan 8.270 nan 0.000 0.392 165 A N 2.753 125.592 122.820 0.033 0.000 1.984 165 A HA 0.132 4.452 4.320 0.000 0.000 0.203 165 A C 0.669 178.494 177.584 0.402 0.000 1.292 165 A CA 0.940 53.102 52.037 0.208 0.000 0.782 165 A CB 0.576 19.632 19.000 0.093 0.000 0.924 165 A HN 0.708 nan 8.150 nan 0.000 0.475 166 T N -2.078 112.681 114.554 0.342 0.000 2.916 166 T HA 0.700 5.051 4.350 0.000 0.000 0.305 166 T C -0.984 173.825 174.700 0.183 0.000 1.119 166 T CA -0.435 61.777 62.100 0.187 0.000 1.008 166 T CB 1.420 70.331 68.868 0.072 0.000 1.129 166 T HN 0.173 nan 8.240 nan 0.000 0.480 167 I N 2.445 123.041 120.570 0.044 0.000 2.411 167 I HA 0.440 4.610 4.170 0.000 0.000 0.284 167 I C -0.732 175.365 176.117 -0.034 0.000 1.012 167 I CA -0.886 60.394 61.300 -0.034 0.000 1.119 167 I CB 1.335 39.255 38.000 -0.133 0.000 1.261 167 I HN 0.548 nan 8.210 nan 0.000 0.448 168 I N 7.143 127.694 120.570 -0.033 0.000 2.354 168 I HA 0.428 4.599 4.170 0.000 0.000 0.292 168 I C -0.392 175.690 176.117 -0.058 0.000 0.989 168 I CA -0.427 60.855 61.300 -0.031 0.000 1.188 168 I CB 1.566 39.556 38.000 -0.016 0.000 1.342 168 I HN 0.399 nan 8.210 nan 0.000 0.457 169 I N 5.244 125.784 120.570 -0.050 0.000 2.378 169 I HA 0.600 4.770 4.170 0.000 0.000 0.291 169 I C 0.823 176.887 176.117 -0.088 0.000 0.992 169 I CA -0.047 61.194 61.300 -0.098 0.000 1.154 169 I CB 1.715 39.679 38.000 -0.060 0.000 1.315 169 I HN 0.838 nan 8.210 nan 0.000 0.448 170 G N 3.267 111.913 108.800 -0.256 0.000 2.260 170 G HA2 -0.029 3.931 3.960 0.000 0.000 0.179 170 G HA3 -0.029 3.931 3.960 0.000 0.000 0.179 170 G C 0.982 175.832 174.900 -0.082 0.000 1.002 170 G CA -0.190 44.724 45.100 -0.311 0.000 0.677 170 G HN 1.383 nan 8.290 nan 0.000 0.486 171 G N 0.498 109.262 108.800 -0.060 0.000 2.257 171 G HA2 -0.361 3.600 3.960 0.000 0.000 0.267 171 G HA3 -0.361 3.600 3.960 0.000 0.000 0.267 171 G C 1.289 176.197 174.900 0.013 0.000 0.984 171 G CA 2.032 47.123 45.100 -0.015 0.000 0.626 171 G HN 1.580 nan 8.290 nan 0.000 0.540 172 K N 0.838 121.260 120.400 0.036 0.000 1.991 172 K HA -0.089 4.231 4.320 0.000 0.000 0.212 172 K C 2.123 178.737 176.600 0.023 0.000 1.049 172 K CA 2.290 58.604 56.287 0.046 0.000 0.932 172 K CB -0.547 31.998 32.500 0.075 0.000 0.717 172 K HN 0.518 nan 8.250 nan 0.000 0.441 173 E N 0.075 120.285 120.200 0.016 0.000 2.055 173 E HA -0.340 4.010 4.350 0.000 0.000 0.209 173 E C 2.006 178.602 176.600 -0.007 0.000 1.036 173 E CA 2.166 58.568 56.400 0.003 0.000 0.849 173 E CB -0.211 29.488 29.700 -0.001 0.000 0.767 173 E HN 0.385 nan 8.360 nan 0.000 0.461 174 Q N -1.032 118.760 119.800 -0.014 0.000 2.458 174 Q HA -0.084 4.257 4.340 0.000 0.000 0.215 174 Q C 1.299 177.286 176.000 -0.021 0.000 0.989 174 Q CA 1.265 57.053 55.803 -0.026 0.000 0.895 174 Q CB -0.176 28.545 28.738 -0.029 0.000 0.934 174 Q HN 0.617 nan 8.270 nan 0.000 0.475 175 G N -0.758 108.037 108.800 -0.009 0.000 2.175 175 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 175 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 175 G C 0.007 174.906 174.900 -0.001 0.000 0.982 175 G CA 0.107 45.203 45.100 -0.006 0.000 0.641 175 G HN 0.392 nan 8.290 nan 0.000 0.527 176 Q N 0.819 120.622 119.800 0.004 0.000 3.075 176 Q HA 0.246 4.586 4.340 0.000 0.000 0.318 176 Q C -2.712 173.305 176.000 0.030 0.000 0.907 176 Q CA -1.750 54.060 55.803 0.012 0.000 0.882 176 Q CB 2.251 30.993 28.738 0.006 0.000 1.386 176 Q HN 0.362 nan 8.270 nan 0.000 0.408 177 P HA -0.095 nan 4.420 nan 0.000 0.266 177 P C -0.424 176.916 177.300 0.065 0.000 1.215 177 P CA 0.060 63.194 63.100 0.057 0.000 0.763 177 P CB 0.229 31.962 31.700 0.056 0.000 0.806 178 F N 4.144 124.037 119.950 -0.094 0.000 2.518 178 F HA 0.110 4.637 4.527 0.000 0.000 0.359 178 F C 0.287 176.070 175.800 -0.028 0.000 1.118 178 F CA 0.513 58.439 58.000 -0.124 0.000 1.287 178 F CB 0.682 39.499 39.000 -0.305 0.000 1.132 178 F HN 0.302 nan 8.300 nan 0.000 0.587 179 Q N 4.770 123.991 119.800 -0.965 0.000 2.290 179 Q HA 0.591 4.931 4.340 0.000 0.000 0.269 179 Q C -0.177 175.281 176.000 -0.903 0.000 1.016 179 Q CA -0.456 54.965 55.803 -0.636 0.000 0.754 179 Q CB 1.887 30.471 28.738 -0.256 0.000 1.247 179 Q HN 1.102 nan 8.270 nan 0.000 0.451 180 G N 1.829 110.382 108.800 -0.411 0.000 2.291 180 G HA2 -0.054 3.906 3.960 0.000 0.000 0.249 180 G HA3 -0.054 3.906 3.960 0.000 0.000 0.249 180 G C -1.632 173.552 174.900 0.473 0.000 1.340 180 G CA -0.827 44.252 45.100 -0.035 0.000 1.017 180 G HN 0.400 nan 8.290 nan 0.000 0.470 181 Q N -0.297 119.859 119.800 0.592 0.000 2.342 181 Q HA 0.730 5.070 4.340 0.000 0.000 0.267 181 Q C -0.935 175.397 176.000 0.553 0.000 1.038 181 Q CA -0.636 55.437 55.803 0.449 0.000 0.832 181 Q CB 2.593 31.321 28.738 -0.017 0.000 1.323 181 Q HN 0.486 nan 8.270 nan 0.000 0.448 182 L N 1.144 122.630 121.223 0.439 0.000 2.381 182 L HA 0.697 5.037 4.340 0.000 0.000 0.268 182 L C -0.457 176.628 176.870 0.359 0.000 0.997 182 L CA -0.641 54.412 54.840 0.354 0.000 0.818 182 L CB 2.147 44.313 42.059 0.179 0.000 1.310 182 L HN 0.745 nan 8.230 nan 0.000 0.416 183 S N -0.743 115.196 115.700 0.399 0.000 2.596 183 S HA 0.710 5.180 4.470 0.000 0.000 0.270 183 S C 0.164 174.935 174.600 0.286 0.000 1.155 183 S CA -0.235 58.174 58.200 0.347 0.000 0.827 183 S CB 1.716 65.173 63.200 0.428 0.000 1.130 183 S HN 1.201 nan 8.310 nan 0.000 0.467 184 G N 0.109 109.043 108.800 0.223 0.000 2.295 184 G HA2 -0.182 3.778 3.960 0.000 0.000 0.287 184 G HA3 -0.182 3.778 3.960 0.000 0.000 0.287 184 G C -0.275 174.743 174.900 0.197 0.000 1.055 184 G CA 0.209 45.424 45.100 0.193 0.000 0.922 184 G HN 1.325 nan 8.290 nan 0.000 0.503 185 L N 0.739 122.070 121.223 0.181 0.000 2.433 185 L HA 0.652 4.992 4.340 0.000 0.000 0.275 185 L C -0.081 176.908 176.870 0.198 0.000 1.128 185 L CA -1.358 53.583 54.840 0.167 0.000 0.875 185 L CB 0.052 42.177 42.059 0.110 0.000 1.171 185 L HN 0.267 nan 8.230 nan 0.000 0.463 186 Y N 5.948 126.308 120.300 0.099 0.000 2.341 186 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 186 Y C -1.667 174.333 175.900 0.167 0.000 0.965 186 Y CA -0.735 57.422 58.100 0.096 0.000 1.108 186 Y CB 1.181 39.681 38.460 0.066 0.000 1.180 186 Y HN 0.642 nan 8.280 nan 0.000 0.458 187 Y N 6.609 126.772 120.300 -0.229 0.000 2.331 187 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 187 Y C -0.281 175.482 175.900 -0.229 0.000 1.020 187 Y CA -1.418 56.634 58.100 -0.081 0.000 1.136 187 Y CB 0.727 39.189 38.460 0.003 0.000 1.157 187 Y HN 0.833 nan 8.280 nan 0.000 0.444 188 N N 4.336 122.635 118.700 -0.667 0.000 2.701 188 N HA -0.228 4.512 4.740 0.000 0.000 0.252 188 N C 1.016 176.304 175.510 -0.370 0.000 1.002 188 N CA 2.007 54.781 53.050 -0.460 0.000 0.758 188 N CB -1.041 37.129 38.487 -0.528 0.000 0.937 188 N HN 1.363 nan 8.380 nan 0.000 0.538 189 G N -2.315 106.039 108.800 -0.744 0.000 2.234 189 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 189 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 189 G C -0.001 174.592 174.900 -0.512 0.000 0.997 189 G CA 0.188 44.974 45.100 -0.525 0.000 0.623 189 G HN 0.385 nan 8.290 nan 0.000 0.514 190 L N 0.938 121.866 121.223 -0.491 0.000 2.290 190 L HA 0.431 4.771 4.340 0.000 0.000 0.284 190 L C 0.402 177.074 176.870 -0.329 0.000 1.078 190 L CA -0.391 54.240 54.840 -0.348 0.000 0.815 190 L CB 1.233 43.097 42.059 -0.324 0.000 1.162 190 L HN 0.045 nan 8.230 nan 0.000 0.435 191 K N 2.846 123.125 120.400 -0.203 0.000 2.180 191 K HA 0.147 4.467 4.320 0.000 0.000 0.250 191 K C 0.998 177.548 176.600 -0.085 0.000 1.135 191 K CA -0.304 55.936 56.287 -0.078 0.000 1.037 191 K CB 0.917 33.417 32.500 0.000 0.000 1.624 191 K HN 0.438 nan 8.250 nan 0.000 0.382 192 V N 1.861 121.709 119.914 -0.110 0.000 2.392 192 V HA -0.297 3.823 4.120 0.000 0.000 0.249 192 V C 1.942 178.011 176.094 -0.042 0.000 1.059 192 V CA 1.669 63.882 62.300 -0.145 0.000 1.051 192 V CB -0.518 31.206 31.823 -0.164 0.000 0.658 192 V HN 0.686 nan 8.190 nan 0.000 0.455 193 L N -0.160 121.091 121.223 0.047 0.000 2.093 193 L HA -0.125 4.215 4.340 0.000 0.000 0.208 193 L C 2.433 179.415 176.870 0.187 0.000 1.085 193 L CA 1.407 56.347 54.840 0.167 0.000 0.755 193 L CB -0.734 41.483 42.059 0.263 0.000 0.904 193 L HN 0.354 nan 8.230 nan 0.000 0.435 194 N N 0.137 118.897 118.700 0.100 0.000 2.104 194 N HA -0.172 4.568 4.740 0.000 0.000 0.190 194 N C 1.879 177.417 175.510 0.046 0.000 1.024 194 N CA 1.462 54.552 53.050 0.067 0.000 0.853 194 N CB -0.199 38.309 38.487 0.035 0.000 1.008 194 N HN 0.240 nan 8.380 nan 0.000 0.424 195 M N -0.203 119.400 119.600 0.005 0.000 2.159 195 M HA -0.073 4.408 4.480 0.000 0.000 0.263 195 M C 2.056 178.372 176.300 0.025 0.000 1.063 195 M CA 1.369 56.659 55.300 -0.016 0.000 1.110 195 M CB -0.167 32.374 32.600 -0.099 0.000 1.374 195 M HN 0.189 nan 8.290 nan 0.000 0.411 196 A N 0.189 123.038 122.820 0.049 0.000 1.930 196 A HA -0.015 4.305 4.320 0.000 0.000 0.217 196 A C 2.296 179.964 177.584 0.140 0.000 1.175 196 A CA 1.745 53.822 52.037 0.066 0.000 0.627 196 A CB -0.827 18.169 19.000 -0.007 0.000 0.815 196 A HN 0.498 nan 8.150 nan 0.000 0.443 197 A N -0.373 122.559 122.820 0.187 0.000 2.067 197 A HA -0.059 4.261 4.320 0.000 0.000 0.219 197 A C 1.610 179.234 177.584 0.067 0.000 1.158 197 A CA 1.335 53.455 52.037 0.138 0.000 0.661 197 A CB -0.312 18.733 19.000 0.077 0.000 0.801 197 A HN 0.618 nan 8.150 nan 0.000 0.452 198 E N 0.225 120.457 120.200 0.053 0.000 2.444 198 E HA 0.063 4.413 4.350 0.000 0.000 0.191 198 E C -0.562 176.055 176.600 0.029 0.000 1.041 198 E CA -0.379 56.040 56.400 0.031 0.000 0.883 198 E CB -0.038 29.675 29.700 0.021 0.000 1.024 198 E HN 0.503 nan 8.360 nan 0.000 0.470 199 N N 2.874 121.596 118.700 0.037 0.000 2.725 199 N HA -0.183 4.558 4.740 0.000 0.000 0.251 199 N C -0.672 174.853 175.510 0.025 0.000 1.031 199 N CA 0.691 53.758 53.050 0.029 0.000 0.720 199 N CB -0.927 37.572 38.487 0.021 0.000 0.930 199 N HN 0.422 nan 8.380 nan 0.000 0.543 200 D N 0.142 120.561 120.400 0.031 0.000 2.493 200 D HA 0.098 4.739 4.640 0.000 0.000 0.240 200 D C 1.266 177.587 176.300 0.034 0.000 1.142 200 D CA 0.698 54.721 54.000 0.039 0.000 0.872 200 D CB 0.870 41.704 40.800 0.058 0.000 1.173 200 D HN 0.390 nan 8.370 nan 0.000 0.467 201 A N 4.958 127.793 122.820 0.025 0.000 2.032 201 A HA -0.214 4.106 4.320 0.000 0.000 0.221 201 A C 1.537 179.112 177.584 -0.014 0.000 1.165 201 A CA 1.097 53.137 52.037 0.006 0.000 0.645 201 A CB -0.144 18.858 19.000 0.003 0.000 0.807 201 A HN 0.677 nan 8.150 nan 0.000 0.453 202 N N -0.102 118.592 118.700 -0.010 0.000 2.362 202 N HA 0.204 4.944 4.740 0.000 0.000 0.211 202 N C -0.415 175.038 175.510 -0.094 0.000 1.170 202 N CA 0.356 53.340 53.050 -0.110 0.000 0.828 202 N CB 0.327 38.669 38.487 -0.243 0.000 1.034 202 N HN 0.409 nan 8.380 nan 0.000 0.475 203 I N 0.592 121.155 120.570 -0.012 0.000 2.509 203 I HA 0.466 4.636 4.170 0.000 0.000 0.293 203 I C -0.444 175.659 176.117 -0.024 0.000 1.020 203 I CA -0.849 60.453 61.300 0.003 0.000 1.088 203 I CB 2.052 40.077 38.000 0.041 0.000 1.267 203 I HN -0.164 nan 8.210 nan 0.000 0.430 204 A N 7.322 130.121 122.820 -0.035 0.000 2.356 204 A HA 0.823 5.143 4.320 0.000 0.000 0.310 204 A C -0.903 176.657 177.584 -0.041 0.000 1.075 204 A CA -0.458 51.559 52.037 -0.034 0.000 0.746 204 A CB 1.188 20.168 19.000 -0.034 0.000 1.221 204 A HN 0.628 nan 8.150 nan 0.000 0.443 205 I N 2.424 122.968 120.570 -0.044 0.000 2.378 205 I HA 0.539 4.709 4.170 0.000 0.000 0.291 205 I C -0.645 175.450 176.117 -0.037 0.000 0.992 205 I CA -0.705 60.556 61.300 -0.065 0.000 1.154 205 I CB 1.912 39.858 38.000 -0.090 0.000 1.315 205 I HN 0.344 nan 8.210 nan 0.000 0.448 206 V N 4.747 124.646 119.914 -0.026 0.000 2.962 206 V HA 0.902 5.022 4.120 0.000 0.000 0.313 206 V C 0.450 176.546 176.094 0.003 0.000 1.099 206 V CA -0.019 62.276 62.300 -0.008 0.000 0.971 206 V CB 1.646 33.470 31.823 0.002 0.000 1.028 206 V HN 1.070 nan 8.190 nan 0.000 0.430 207 G N 3.076 111.880 108.800 0.006 0.000 2.632 207 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 207 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 207 G C -0.024 174.879 174.900 0.004 0.000 1.341 207 G CA 0.275 45.386 45.100 0.017 0.000 0.880 207 G HN 1.016 nan 8.290 nan 0.000 0.566 208 N N -0.043 118.669 118.700 0.021 0.000 2.895 208 N HA 0.388 5.128 4.740 0.000 0.000 0.277 208 N C -0.491 174.992 175.510 -0.045 0.000 1.185 208 N CA -0.261 52.791 53.050 0.005 0.000 1.106 208 N CB -0.069 38.435 38.487 0.028 0.000 1.422 208 N HN 0.507 nan 8.380 nan 0.000 0.521 209 V N 1.211 121.056 119.914 -0.114 0.000 2.482 209 V HA 0.630 4.751 4.120 0.000 0.000 0.295 209 V C 0.099 176.127 176.094 -0.110 0.000 1.026 209 V CA -0.805 61.320 62.300 -0.291 0.000 0.856 209 V CB 1.316 32.889 31.823 -0.417 0.000 1.001 209 V HN 0.527 nan 8.190 nan 0.000 0.424 210 R N 3.489 123.955 120.500 -0.057 0.000 2.621 210 R HA 0.857 5.197 4.340 0.000 0.000 0.292 210 R C -1.078 175.210 176.300 -0.021 0.000 0.969 210 R CA -0.781 55.322 56.100 0.005 0.000 0.887 210 R CB 1.561 31.843 30.300 -0.031 0.000 1.180 210 R HN 0.783 nan 8.270 nan 0.000 0.450 211 L N 2.346 123.490 121.223 -0.130 0.000 2.367 211 L HA 0.514 4.854 4.340 0.000 0.000 0.275 211 L C -0.190 176.491 176.870 -0.314 0.000 1.129 211 L CA -0.205 54.326 54.840 -0.515 0.000 0.839 211 L CB 1.610 43.418 42.059 -0.418 0.000 1.133 211 L HN 0.486 nan 8.230 nan 0.000 0.453 212 V N 5.960 125.671 119.914 -0.338 0.000 2.498 212 V HA 0.534 4.654 4.120 0.000 0.000 0.279 212 V C 1.111 177.108 176.094 -0.162 0.000 1.048 212 V CA 0.006 62.193 62.300 -0.189 0.000 0.967 212 V CB 0.583 32.315 31.823 -0.153 0.000 0.988 212 V HN 1.002 nan 8.190 nan 0.000 0.473 213 G N 3.111 111.846 108.800 -0.109 0.000 2.588 213 G HA2 0.544 4.504 3.960 0.000 0.000 0.278 213 G HA3 0.544 4.504 3.960 0.000 0.000 0.278 213 G C 0.023 174.881 174.900 -0.070 0.000 1.307 213 G CA 0.261 45.309 45.100 -0.086 0.000 1.016 213 G HN 0.998 nan 8.290 nan 0.000 0.503 214 E N -1.518 118.650 120.200 -0.054 0.000 2.349 214 E HA 0.497 4.847 4.350 0.000 0.000 0.262 214 E C 0.243 176.823 176.600 -0.035 0.000 1.088 214 E CA -0.673 55.702 56.400 -0.042 0.000 0.899 214 E CB 0.862 30.541 29.700 -0.034 0.000 1.044 214 E HN 0.532 nan 8.360 nan 0.000 0.420 215 V N 1.760 121.656 119.914 -0.030 0.000 3.051 215 V HA 0.526 4.646 4.120 0.000 0.000 0.306 215 V C 0.191 176.272 176.094 -0.022 0.000 1.083 215 V CA 0.039 62.324 62.300 -0.025 0.000 1.104 215 V CB 0.642 32.450 31.823 -0.024 0.000 1.027 215 V HN 1.195 nan 8.190 nan 0.000 0.483 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 216 P CB 0.000 31.691 31.700 -0.014 0.000 0.726