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 1h8l_1_A DATA FIRST_RESID 4 DATA SEQUENCE QAVQPVDFRH HHFSDMEIFL RRYANEYPSI TRLYSVGKSV ELRELYVMEI DATA SEQUENCE SDNPGIHEAG EPEFKYIGNM HGNEVVGREL LLNLIEYLCK NFGTDPEVTD DATA SEQUENCE LVQSTRIHIM PSMNPDGYEK SQEGDRGGTV GRNNSNNYDL NRNFPDQFFQ DATA SEQUENCE VTDPPQPETL AVMSWLKTYP FVLSANLHGG SLVVNYPFDD DEQGIAIYSK DATA SEQUENCE SPDDAVFQQL ALSYSKENKK MYQGSPcKDL YPTEYFPHGI TNGAQWYNVP DATA SEQUENCE GGMQDWNYLN TNCFEVTIEL GcVKYPKAEE LPKYWEQNRR SLLQFIKQVH DATA SEQUENCE RGIWGFVLDA TDGRGILNAT ISVADINHPV TTYKDGDYWR LLVQGTYKVT DATA SEQUENCE ASARGYDPVT KTVEVDSKGG VQVNFTLSRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.031 176.000 0.052 0.000 1.003 4 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 4 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 5 A N 0.704 123.573 122.820 0.081 0.000 2.386 5 A HA 0.531 4.853 4.320 0.004 0.000 0.248 5 A C 0.049 177.686 177.584 0.088 0.000 1.082 5 A CA -0.148 51.925 52.037 0.059 0.000 0.789 5 A CB 0.646 19.721 19.000 0.125 0.000 1.025 5 A HN 0.142 nan 8.150 nan 0.000 0.490 6 V N 3.800 123.714 119.914 -0.000 0.000 2.427 6 V HA 0.113 4.236 4.120 0.004 0.000 0.268 6 V C 0.226 176.417 176.094 0.161 0.000 1.046 6 V CA -0.300 62.029 62.300 0.048 0.000 0.970 6 V CB 0.512 32.329 31.823 -0.010 0.000 1.001 6 V HN 0.882 nan 8.190 nan 0.000 0.476 7 Q N 5.459 125.412 119.800 0.256 0.000 2.312 7 Q HA 0.405 4.748 4.340 0.004 0.000 0.236 7 Q C -2.243 173.837 176.000 0.133 0.000 0.965 7 Q CA -2.092 53.940 55.803 0.382 0.000 0.894 7 Q CB 0.759 29.747 28.738 0.418 0.000 1.225 7 Q HN 0.451 nan 8.270 nan 0.000 0.478 8 P HA -0.020 nan 4.420 nan 0.000 0.269 8 P C 0.383 177.368 177.300 -0.525 0.000 1.215 8 P CA 0.061 62.884 63.100 -0.462 0.000 0.780 8 P CB 0.629 31.725 31.700 -1.008 0.000 0.898 9 V N -2.463 117.182 119.914 -0.448 0.000 3.473 9 V HA 0.233 4.356 4.120 0.004 0.000 0.253 9 V C 0.708 176.619 176.094 -0.305 0.000 1.340 9 V CA 0.584 62.719 62.300 -0.275 0.000 1.103 9 V CB -0.353 31.432 31.823 -0.063 0.000 0.881 9 V HN 0.247 nan 8.190 nan 0.000 0.451 10 D N 1.695 121.911 120.400 -0.307 0.000 2.600 10 D HA 0.206 4.849 4.640 0.004 0.000 0.226 10 D C -0.698 175.487 176.300 -0.193 0.000 1.119 10 D CA -0.246 53.690 54.000 -0.107 0.000 1.051 10 D CB -1.091 39.799 40.800 0.150 0.000 1.106 10 D HN 0.496 nan 8.370 nan 0.000 0.491 11 F N 3.930 123.888 119.950 0.014 0.000 2.335 11 F HA 0.343 4.872 4.527 0.004 0.000 0.365 11 F C 1.199 176.971 175.800 -0.047 0.000 1.122 11 F CA -0.613 57.376 58.000 -0.018 0.000 1.151 11 F CB 0.453 39.447 39.000 -0.011 0.000 1.282 11 F HN 0.097 nan 8.300 nan 0.000 0.513 12 R N 1.425 121.983 120.500 0.098 0.000 2.829 12 R HA 0.220 4.562 4.340 0.004 0.000 0.283 12 R C -1.845 174.391 176.300 -0.108 0.000 1.013 12 R CA -0.950 55.105 56.100 -0.075 0.000 0.848 12 R CB 0.756 30.999 30.300 -0.094 0.000 1.291 12 R HN 0.320 nan 8.270 nan 0.000 0.496 13 H N 1.629 120.723 119.070 0.040 0.000 2.803 13 H HA 0.234 4.792 4.556 0.004 0.000 0.330 13 H C -0.462 174.840 175.328 -0.044 0.000 1.057 13 H CA 0.345 56.450 56.048 0.095 0.000 1.458 13 H CB 0.457 30.358 29.762 0.232 0.000 1.470 13 H HN 0.407 nan 8.280 nan 0.000 0.560 14 H N 2.576 121.685 119.070 0.064 0.000 2.638 14 H HA 0.181 4.739 4.556 0.004 0.000 0.303 14 H C 0.498 175.766 175.328 -0.101 0.000 1.034 14 H CA -0.379 55.649 56.048 -0.033 0.000 1.225 14 H CB 0.233 29.869 29.762 -0.210 0.000 1.394 14 H HN 0.557 nan 8.280 nan 0.000 0.477 15 H N 1.789 120.974 119.070 0.192 0.000 2.660 15 H HA -0.090 4.468 4.556 0.004 0.000 0.374 15 H C 0.989 176.401 175.328 0.139 0.000 1.291 15 H CA 0.248 56.456 56.048 0.267 0.000 1.437 15 H CB 1.006 30.949 29.762 0.302 0.000 1.509 15 H HN 0.582 nan 8.280 nan 0.000 0.614 16 F N 1.449 121.502 119.950 0.172 0.000 2.063 16 F HA -0.352 4.178 4.527 0.004 0.000 0.298 16 F C 2.865 178.750 175.800 0.142 0.000 1.105 16 F CA 2.232 60.296 58.000 0.107 0.000 1.215 16 F CB -0.462 38.607 39.000 0.115 0.000 0.972 16 F HN 0.475 nan 8.300 nan 0.000 0.483 17 S N -0.201 115.663 115.700 0.273 0.000 2.372 17 S HA -0.255 4.217 4.470 0.004 0.000 0.227 17 S C 1.860 176.496 174.600 0.060 0.000 1.044 17 S CA 2.012 60.315 58.200 0.172 0.000 1.050 17 S CB -0.633 62.684 63.200 0.195 0.000 0.901 17 S HN 0.517 nan 8.310 nan 0.000 0.447 18 D N 0.480 120.942 120.400 0.104 0.000 2.224 18 D HA -0.046 4.596 4.640 0.004 0.000 0.205 18 D C 1.869 178.253 176.300 0.140 0.000 0.965 18 D CA 0.773 54.855 54.000 0.136 0.000 0.852 18 D CB -0.303 40.595 40.800 0.164 0.000 0.947 18 D HN 0.476 nan 8.370 nan 0.000 0.494 19 M N 0.679 120.268 119.600 -0.018 0.000 2.156 19 M HA -0.143 4.339 4.480 0.004 0.000 0.264 19 M C 2.097 178.286 176.300 -0.186 0.000 1.067 19 M CA 1.364 56.573 55.300 -0.151 0.000 1.131 19 M CB 0.119 32.530 32.600 -0.316 0.000 1.368 19 M HN -0.137 nan 8.290 nan 0.000 0.416 20 E N 0.585 120.580 120.200 -0.341 0.000 2.077 20 E HA -0.207 4.146 4.350 0.004 0.000 0.193 20 E C 1.844 178.343 176.600 -0.169 0.000 0.989 20 E CA 1.550 57.747 56.400 -0.338 0.000 0.800 20 E CB -0.190 29.376 29.700 -0.222 0.000 0.746 20 E HN 0.628 nan 8.360 nan 0.000 0.452 21 I N 0.331 120.874 120.570 -0.045 0.000 2.226 21 I HA -0.227 3.946 4.170 0.004 0.000 0.245 21 I C 2.253 178.389 176.117 0.032 0.000 1.100 21 I CA 0.870 62.172 61.300 0.004 0.000 1.374 21 I CB -0.309 37.724 38.000 0.054 0.000 1.057 21 I HN 0.197 nan 8.210 nan 0.000 0.413 22 F N 1.659 121.579 119.950 -0.049 0.000 2.069 22 F HA -0.243 4.287 4.527 0.004 0.000 0.298 22 F C 2.266 178.087 175.800 0.035 0.000 1.113 22 F CA 1.784 59.787 58.000 0.005 0.000 1.214 22 F CB -0.274 38.682 39.000 -0.074 0.000 0.978 22 F HN -0.136 nan 8.300 nan 0.000 0.474 23 L N 0.005 121.284 121.223 0.094 0.000 2.012 23 L HA -0.244 4.099 4.340 0.004 0.000 0.210 23 L C 2.664 179.464 176.870 -0.117 0.000 1.073 23 L CA 1.693 56.506 54.840 -0.045 0.000 0.748 23 L CB -0.735 41.198 42.059 -0.210 0.000 0.891 23 L HN 0.077 nan 8.230 nan 0.000 0.431 24 R N -0.382 120.017 120.500 -0.168 0.000 2.105 24 R HA -0.208 4.135 4.340 0.004 0.000 0.239 24 R C 2.388 178.608 176.300 -0.134 0.000 1.135 24 R CA 1.491 57.505 56.100 -0.143 0.000 0.967 24 R CB -0.386 29.837 30.300 -0.129 0.000 0.861 24 R HN 0.298 nan 8.270 nan 0.000 0.442 25 R N 0.172 120.562 120.500 -0.185 0.000 2.080 25 R HA -0.208 4.135 4.340 0.004 0.000 0.236 25 R C 1.720 177.797 176.300 -0.372 0.000 1.137 25 R CA 1.833 57.749 56.100 -0.306 0.000 0.943 25 R CB -0.353 29.689 30.300 -0.429 0.000 0.846 25 R HN 0.232 nan 8.270 nan 0.000 0.431 26 Y N -0.062 120.110 120.300 -0.215 0.000 2.293 26 Y HA -0.011 4.541 4.550 0.004 0.000 0.291 26 Y C 2.415 178.338 175.900 0.038 0.000 1.137 26 Y CA 1.099 59.171 58.100 -0.048 0.000 1.202 26 Y CB -0.294 38.042 38.460 -0.207 0.000 0.990 26 Y HN 0.275 nan 8.280 nan 0.000 0.537 27 A N 0.214 123.074 122.820 0.067 0.000 1.969 27 A HA -0.168 4.154 4.320 0.004 0.000 0.218 27 A C 1.956 179.544 177.584 0.008 0.000 1.169 27 A CA 1.767 53.829 52.037 0.043 0.000 0.635 27 A CB -0.459 18.542 19.000 0.002 0.000 0.810 27 A HN 0.401 nan 8.150 nan 0.000 0.445 28 N N -0.440 118.229 118.700 -0.050 0.000 2.333 28 N HA -0.050 4.692 4.740 0.004 0.000 0.178 28 N C 1.543 176.971 175.510 -0.136 0.000 1.018 28 N CA 0.931 53.931 53.050 -0.084 0.000 0.882 28 N CB -0.182 38.244 38.487 -0.103 0.000 0.984 28 N HN 0.604 nan 8.380 nan 0.000 0.434 29 E N -0.493 119.588 120.200 -0.199 0.000 2.230 29 E HA -0.026 4.327 4.350 0.004 0.000 0.192 29 E C -0.200 176.041 176.600 -0.598 0.000 0.987 29 E CA 0.586 56.728 56.400 -0.429 0.000 0.841 29 E CB 0.250 29.584 29.700 -0.609 0.000 0.783 29 E HN 0.377 nan 8.360 nan 0.000 0.481 30 Y N -0.058 120.206 120.300 -0.059 0.000 2.480 30 Y HA 0.204 4.756 4.550 0.004 0.000 0.356 30 Y C -1.826 174.056 175.900 -0.031 0.000 0.922 30 Y CA -1.887 56.198 58.100 -0.025 0.000 1.146 30 Y CB 0.788 39.251 38.460 0.005 0.000 1.185 30 Y HN 0.047 nan 8.280 nan 0.000 0.624 31 P HA -0.182 nan 4.420 nan 0.000 0.221 31 P C 1.362 178.677 177.300 0.025 0.000 1.145 31 P CA 1.681 64.797 63.100 0.027 0.000 0.795 31 P CB 0.368 32.066 31.700 -0.003 0.000 0.775 32 S N 0.166 115.885 115.700 0.032 0.000 2.461 32 S HA -0.038 4.435 4.470 0.004 0.000 0.228 32 S C 1.802 176.379 174.600 -0.038 0.000 1.005 32 S CA 0.640 58.849 58.200 0.015 0.000 0.942 32 S CB -1.177 62.050 63.200 0.044 0.000 0.776 32 S HN 0.389 nan 8.310 nan 0.000 0.514 33 I N -0.314 120.220 120.570 -0.061 0.000 4.102 33 I HA 0.409 4.581 4.170 0.004 0.000 0.325 33 I C -0.088 175.952 176.117 -0.127 0.000 1.471 33 I CA -0.478 60.704 61.300 -0.197 0.000 1.133 33 I CB 0.699 38.420 38.000 -0.464 0.000 1.184 33 I HN 0.243 nan 8.210 nan 0.000 0.451 34 T N -0.751 113.782 114.554 -0.035 0.000 2.883 34 T HA 0.620 4.972 4.350 0.004 0.000 0.296 34 T C -0.721 173.995 174.700 0.027 0.000 1.117 34 T CA -0.780 61.317 62.100 -0.006 0.000 1.006 34 T CB 2.751 71.640 68.868 0.036 0.000 1.191 34 T HN 0.379 nan 8.240 nan 0.000 0.508 35 R N 1.741 122.278 120.500 0.062 0.000 2.659 35 R HA 0.477 4.819 4.340 0.004 0.000 0.290 35 R C -1.981 174.451 176.300 0.219 0.000 1.253 35 R CA -0.789 55.382 56.100 0.119 0.000 1.010 35 R CB 1.130 31.492 30.300 0.103 0.000 1.236 35 R HN 0.660 nan 8.270 nan 0.000 0.413 36 L N 6.080 127.403 121.223 0.166 0.000 2.290 36 L HA 0.482 4.824 4.340 0.004 0.000 0.284 36 L C -1.367 175.677 176.870 0.291 0.000 1.078 36 L CA -0.054 54.872 54.840 0.144 0.000 0.815 36 L CB 0.596 42.655 42.059 0.000 0.000 1.162 36 L HN 0.577 nan 8.230 nan 0.000 0.435 37 Y N 1.738 122.124 120.300 0.144 0.000 2.625 37 Y HA 0.765 5.317 4.550 0.004 0.000 0.338 37 Y C -0.845 175.167 175.900 0.187 0.000 1.123 37 Y CA -1.270 56.931 58.100 0.168 0.000 1.046 37 Y CB 1.029 39.580 38.460 0.152 0.000 1.299 37 Y HN 0.538 nan 8.280 nan 0.000 0.464 38 S N 0.098 115.929 115.700 0.218 0.000 2.537 38 S HA 0.581 5.053 4.470 0.004 0.000 0.301 38 S C -0.562 174.057 174.600 0.032 0.000 1.092 38 S CA -0.453 57.738 58.200 -0.015 0.000 1.048 38 S CB 1.667 64.823 63.200 -0.072 0.000 1.053 38 S HN 0.812 nan 8.310 nan 0.000 0.501 39 V N 3.255 123.096 119.914 -0.122 0.000 3.578 39 V HA 0.545 4.668 4.120 0.004 0.000 0.290 39 V C 0.833 176.907 176.094 -0.033 0.000 1.376 39 V CA 1.163 63.431 62.300 -0.053 0.000 1.083 39 V CB -0.122 31.541 31.823 -0.267 0.000 0.911 39 V HN 1.133 nan 8.190 nan 0.000 0.433 40 G N -0.054 108.701 108.800 -0.075 0.000 2.356 40 G HA2 0.205 4.167 3.960 0.004 0.000 0.288 40 G HA3 0.205 4.167 3.960 0.004 0.000 0.288 40 G C -1.512 173.320 174.900 -0.115 0.000 1.302 40 G CA -0.845 44.215 45.100 -0.067 0.000 0.887 40 G HN 0.099 nan 8.290 nan 0.000 0.521 41 K N -0.205 120.133 120.400 -0.103 0.000 2.340 41 K HA 0.723 5.046 4.320 0.004 0.000 0.244 41 K C 0.485 177.016 176.600 -0.116 0.000 0.973 41 K CA -0.387 55.822 56.287 -0.130 0.000 0.828 41 K CB 2.086 34.518 32.500 -0.113 0.000 1.226 41 K HN 0.840 nan 8.250 nan 0.000 0.437 42 S N -0.385 115.232 115.700 -0.137 0.000 2.661 42 S HA 0.096 4.568 4.470 0.004 0.000 0.265 42 S C 1.424 175.971 174.600 -0.087 0.000 1.225 42 S CA -0.761 57.374 58.200 -0.108 0.000 0.986 42 S CB 0.749 63.875 63.200 -0.124 0.000 1.008 42 S HN 0.297 nan 8.310 nan 0.000 0.565 43 V N 1.312 121.190 119.914 -0.061 0.000 2.282 43 V HA -0.168 3.954 4.120 0.004 0.000 0.249 43 V C 1.924 177.986 176.094 -0.053 0.000 1.057 43 V CA 2.166 64.441 62.300 -0.043 0.000 1.032 43 V CB -1.102 30.711 31.823 -0.016 0.000 0.645 43 V HN 0.889 nan 8.190 nan 0.000 0.447 44 E N 0.271 120.429 120.200 -0.069 0.000 2.296 44 E HA 0.257 4.609 4.350 0.004 0.000 0.196 44 E C 0.372 176.903 176.600 -0.115 0.000 1.143 44 E CA -0.130 56.224 56.400 -0.078 0.000 1.145 44 E CB -0.162 29.495 29.700 -0.071 0.000 1.215 44 E HN 0.499 nan 8.360 nan 0.000 0.447 45 L N -0.216 120.939 121.223 -0.114 0.000 4.001 45 L HA -0.301 4.042 4.340 0.004 0.000 0.413 45 L C 0.345 177.092 176.870 -0.205 0.000 1.185 45 L CA 0.691 55.454 54.840 -0.128 0.000 0.963 45 L CB -1.686 40.321 42.059 -0.088 0.000 1.976 45 L HN 0.281 nan 8.230 nan 0.000 0.939 46 R N 1.001 121.320 120.500 -0.302 0.000 2.404 46 R HA 0.342 4.685 4.340 0.004 0.000 0.291 46 R C 0.553 176.615 176.300 -0.397 0.000 1.025 46 R CA -0.806 54.965 56.100 -0.548 0.000 0.991 46 R CB 0.961 30.738 30.300 -0.872 0.000 1.053 46 R HN 0.038 nan 8.270 nan 0.000 0.479 47 E N 2.578 122.563 120.200 -0.358 0.000 2.344 47 E HA -0.007 4.346 4.350 0.004 0.000 0.270 47 E C -0.415 175.951 176.600 -0.390 0.000 1.021 47 E CA -0.153 55.983 56.400 -0.441 0.000 0.887 47 E CB 0.742 29.886 29.700 -0.927 0.000 0.997 47 E HN 0.185 nan 8.360 nan 0.000 0.429 48 L N 4.921 125.942 121.223 -0.335 0.000 2.422 48 L HA 0.140 4.482 4.340 0.004 0.000 0.256 48 L C -0.356 176.332 176.870 -0.304 0.000 1.202 48 L CA -0.089 54.606 54.840 -0.242 0.000 1.119 48 L CB -1.062 40.871 42.059 -0.210 0.000 1.383 48 L HN 0.378 nan 8.230 nan 0.000 0.411 49 Y N 0.889 121.117 120.300 -0.120 0.000 2.497 49 Y HA 0.340 4.892 4.550 0.004 0.000 0.334 49 Y C 0.545 176.225 175.900 -0.366 0.000 1.199 49 Y CA -0.279 57.692 58.100 -0.214 0.000 1.425 49 Y CB 0.834 39.217 38.460 -0.128 0.000 1.291 49 Y HN 0.085 nan 8.280 nan 0.000 0.562 50 V N 5.092 124.789 119.914 -0.361 0.000 2.709 50 V HA 0.286 4.408 4.120 0.004 0.000 0.308 50 V C -0.388 175.509 176.094 -0.327 0.000 1.062 50 V CA -1.099 60.893 62.300 -0.514 0.000 0.901 50 V CB 1.969 33.153 31.823 -1.066 0.000 1.003 50 V HN 0.674 nan 8.190 nan 0.000 0.425 51 M N 3.860 123.415 119.600 -0.074 0.000 2.047 51 M HA 0.405 4.887 4.480 0.004 0.000 0.342 51 M C -0.151 176.206 176.300 0.094 0.000 1.058 51 M CA -0.142 55.172 55.300 0.022 0.000 0.991 51 M CB 0.982 33.587 32.600 0.007 0.000 1.474 51 M HN 0.829 nan 8.290 nan 0.000 0.419 52 E N 4.318 124.608 120.200 0.151 0.000 2.313 52 E HA 0.437 4.789 4.350 0.004 0.000 0.276 52 E C -1.260 175.308 176.600 -0.053 0.000 1.031 52 E CA -0.148 56.246 56.400 -0.010 0.000 0.857 52 E CB 1.027 30.718 29.700 -0.014 0.000 1.040 52 E HN 0.621 nan 8.360 nan 0.000 0.408 53 I N 3.790 124.297 120.570 -0.106 0.000 2.500 53 I HA 0.251 4.423 4.170 0.004 0.000 0.286 53 I C -0.845 175.187 176.117 -0.142 0.000 1.063 53 I CA -0.374 60.861 61.300 -0.108 0.000 1.062 53 I CB 1.696 39.653 38.000 -0.071 0.000 1.223 53 I HN 0.549 nan 8.210 nan 0.000 0.435 54 S N 2.375 117.963 115.700 -0.187 0.000 2.633 54 S HA 0.147 4.619 4.470 0.004 0.000 0.271 54 S C -0.334 174.122 174.600 -0.239 0.000 1.112 54 S CA -0.877 57.210 58.200 -0.189 0.000 0.828 54 S CB 1.376 64.502 63.200 -0.124 0.000 1.086 54 S HN 0.668 nan 8.310 nan 0.000 0.461 55 D N 0.475 120.743 120.400 -0.219 0.000 2.378 55 D HA 0.033 4.676 4.640 0.004 0.000 0.227 55 D C -0.016 176.241 176.300 -0.071 0.000 1.012 55 D CA 0.280 54.176 54.000 -0.173 0.000 0.905 55 D CB -0.592 40.199 40.800 -0.015 0.000 0.895 55 D HN 0.470 nan 8.370 nan 0.000 0.532 56 N N 1.215 119.875 118.700 -0.066 0.000 2.687 56 N HA 0.134 4.876 4.740 0.004 0.000 0.275 56 N C -2.762 172.729 175.510 -0.031 0.000 1.789 56 N CA -0.797 52.236 53.050 -0.029 0.000 0.806 56 N CB 1.825 40.306 38.487 -0.010 0.000 1.256 56 N HN 0.143 nan 8.380 nan 0.000 0.500 57 P HA 0.035 nan 4.420 nan 0.000 0.262 57 P C 0.919 178.217 177.300 -0.002 0.000 1.182 57 P CA 1.070 64.149 63.100 -0.035 0.000 0.761 57 P CB 0.693 32.376 31.700 -0.029 0.000 0.795 58 G N 2.615 111.416 108.800 0.000 0.000 2.175 58 G HA2 -0.214 3.749 3.960 0.004 0.000 0.244 58 G HA3 -0.214 3.749 3.960 0.004 0.000 0.244 58 G C 0.030 174.982 174.900 0.086 0.000 0.982 58 G CA 0.253 45.375 45.100 0.036 0.000 0.641 58 G HN 0.796 nan 8.290 nan 0.000 0.527 59 I N -2.824 117.798 120.570 0.087 0.000 2.686 59 I HA 0.773 4.945 4.170 0.004 0.000 0.295 59 I C -0.428 175.786 176.117 0.161 0.000 1.114 59 I CA -1.693 59.687 61.300 0.133 0.000 1.038 59 I CB 1.795 39.850 38.000 0.091 0.000 1.238 59 I HN 0.099 nan 8.210 nan 0.000 0.420 60 H N 4.597 123.764 119.070 0.161 0.000 2.668 60 H HA 0.410 4.969 4.556 0.004 0.000 0.303 60 H C -0.918 174.518 175.328 0.180 0.000 1.074 60 H CA 0.009 56.161 56.048 0.173 0.000 1.406 60 H CB 0.938 30.867 29.762 0.277 0.000 1.442 60 H HN 0.626 nan 8.280 nan 0.000 0.482 61 E N 3.728 123.688 120.200 -0.400 0.000 2.197 61 E HA 0.375 4.728 4.350 0.004 0.000 0.281 61 E C -0.326 176.086 176.600 -0.313 0.000 0.995 61 E CA -0.999 55.268 56.400 -0.223 0.000 0.808 61 E CB 1.458 31.104 29.700 -0.090 0.000 1.093 61 E HN 0.786 nan 8.360 nan 0.000 0.394 62 A N 2.079 124.916 122.820 0.029 0.000 2.545 62 A HA 0.330 4.652 4.320 0.004 0.000 0.253 62 A C 1.297 179.109 177.584 0.381 0.000 1.074 62 A CA 0.931 53.150 52.037 0.302 0.000 0.760 62 A CB -0.611 18.658 19.000 0.448 0.000 1.005 62 A HN 0.881 nan 8.150 nan 0.000 0.506 63 G N 1.418 110.430 108.800 0.352 0.000 2.176 63 G HA2 -0.232 3.731 3.960 0.004 0.000 0.253 63 G HA3 -0.232 3.731 3.960 0.004 0.000 0.253 63 G C 0.157 175.278 174.900 0.367 0.000 0.979 63 G CA 0.482 45.754 45.100 0.287 0.000 0.641 63 G HN 1.025 nan 8.290 nan 0.000 0.530 64 E N 1.705 122.059 120.200 0.258 0.000 2.130 64 E HA 0.471 4.823 4.350 0.004 0.000 0.284 64 E C -2.410 174.122 176.600 -0.113 0.000 1.018 64 E CA -2.318 54.103 56.400 0.035 0.000 0.817 64 E CB 1.228 30.879 29.700 -0.081 0.000 1.078 64 E HN 0.150 nan 8.360 nan 0.000 0.396 65 P HA -0.020 nan 4.420 nan 0.000 0.268 65 P C -1.076 175.932 177.300 -0.488 0.000 1.204 65 P CA 0.274 62.860 63.100 -0.856 0.000 0.768 65 P CB 0.528 31.824 31.700 -0.673 0.000 0.842 66 E N 2.985 122.855 120.200 -0.550 0.000 2.134 66 E HA 0.301 4.654 4.350 0.004 0.000 0.278 66 E C -0.884 175.726 176.600 0.017 0.000 0.959 66 E CA -0.385 55.867 56.400 -0.247 0.000 0.783 66 E CB 1.056 30.430 29.700 -0.543 0.000 1.095 66 E HN 0.375 nan 8.360 nan 0.000 0.399 67 F N 3.007 122.986 119.950 0.049 0.000 2.556 67 F HA 0.498 5.028 4.527 0.004 0.000 0.327 67 F C -0.706 175.180 175.800 0.144 0.000 1.059 67 F CA -0.709 57.301 58.000 0.017 0.000 0.953 67 F CB 1.415 40.324 39.000 -0.152 0.000 1.227 67 F HN 0.277 nan 8.300 nan 0.000 0.478 68 K N 2.828 122.532 120.400 -1.161 0.000 2.562 68 K HA 0.441 4.763 4.320 0.004 0.000 0.267 68 K C -2.568 173.571 176.600 -0.768 0.000 0.938 68 K CA -0.856 55.021 56.287 -0.682 0.000 0.840 68 K CB 1.847 33.782 32.500 -0.943 0.000 1.390 68 K HN 0.585 nan 8.250 nan 0.000 0.428 69 Y N 1.714 121.964 120.300 -0.084 0.000 2.446 69 Y HA 0.597 5.150 4.550 0.004 0.000 0.345 69 Y C -0.456 175.482 175.900 0.063 0.000 0.984 69 Y CA -1.081 57.040 58.100 0.035 0.000 1.058 69 Y CB 1.948 40.538 38.460 0.217 0.000 1.220 69 Y HN 0.494 nan 8.280 nan 0.000 0.455 70 I N 2.401 123.102 120.570 0.219 0.000 2.569 70 I HA 0.727 4.900 4.170 0.004 0.000 0.290 70 I C 0.025 176.157 176.117 0.025 0.000 1.088 70 I CA -0.727 60.649 61.300 0.126 0.000 1.047 70 I CB 2.385 40.455 38.000 0.117 0.000 1.237 70 I HN 0.703 nan 8.210 nan 0.000 0.421 71 G N 2.213 110.996 108.800 -0.029 0.000 2.730 71 G HA2 0.324 4.286 3.960 0.004 0.000 0.289 71 G HA3 0.324 4.286 3.960 0.004 0.000 0.289 71 G C -0.177 174.641 174.900 -0.137 0.000 1.341 71 G CA -0.758 44.279 45.100 -0.105 0.000 0.932 71 G HN 0.855 nan 8.290 nan 0.000 0.481 72 N N -0.833 117.762 118.700 -0.174 0.000 2.721 72 N HA -0.224 4.519 4.740 0.004 0.000 0.249 72 N C 1.585 177.018 175.510 -0.128 0.000 1.072 72 N CA 0.695 53.664 53.050 -0.135 0.000 0.710 72 N CB -0.461 37.966 38.487 -0.100 0.000 0.993 72 N HN 0.664 nan 8.380 nan 0.000 0.547 73 M N -0.405 119.045 119.600 -0.250 0.000 2.296 73 M HA -0.100 4.383 4.480 0.004 0.000 0.265 73 M C -0.110 176.106 176.300 -0.140 0.000 1.064 73 M CA 1.625 56.790 55.300 -0.224 0.000 1.109 73 M CB 0.043 32.428 32.600 -0.358 0.000 1.396 73 M HN 0.254 nan 8.290 nan 0.000 0.430 74 H N -0.016 118.994 119.070 -0.100 0.000 2.581 74 H HA 0.317 4.876 4.556 0.004 0.000 0.308 74 H C 1.181 176.499 175.328 -0.017 0.000 1.040 74 H CA -0.430 55.607 56.048 -0.019 0.000 1.231 74 H CB 1.387 31.161 29.762 0.019 0.000 1.396 74 H HN 0.409 nan 8.280 nan 0.000 0.467 75 G N 3.062 111.946 108.800 0.140 0.000 2.624 75 G HA2 -0.420 3.542 3.960 0.004 0.000 0.221 75 G HA3 -0.420 3.542 3.960 0.004 0.000 0.221 75 G C 1.512 176.437 174.900 0.042 0.000 1.169 75 G CA 1.369 46.532 45.100 0.105 0.000 0.771 75 G HN 0.701 nan 8.290 nan 0.000 0.598 76 N N 0.958 119.671 118.700 0.021 0.000 2.461 76 N HA 0.012 4.754 4.740 0.004 0.000 0.188 76 N C 0.195 175.678 175.510 -0.045 0.000 1.134 76 N CA 0.230 53.268 53.050 -0.021 0.000 0.878 76 N CB -0.048 38.476 38.487 0.062 0.000 0.972 76 N HN 0.439 nan 8.380 nan 0.000 0.456 77 E N 0.572 120.765 120.200 -0.011 0.000 2.079 77 E HA 0.188 4.541 4.350 0.004 0.000 0.252 77 E C 0.311 176.860 176.600 -0.085 0.000 0.992 77 E CA -0.340 56.055 56.400 -0.008 0.000 0.829 77 E CB 1.294 31.039 29.700 0.075 0.000 1.158 77 E HN -0.013 nan 8.360 nan 0.000 0.435 78 V N 1.770 121.575 119.914 -0.181 0.000 2.649 78 V HA -0.172 3.950 4.120 0.004 0.000 0.248 78 V C 2.066 178.086 176.094 -0.124 0.000 1.054 78 V CA 0.752 62.939 62.300 -0.188 0.000 1.073 78 V CB -0.066 31.479 31.823 -0.462 0.000 0.699 78 V HN 0.465 nan 8.190 nan 0.000 0.463 79 V N 1.698 121.520 119.914 -0.154 0.000 2.317 79 V HA -0.299 3.824 4.120 0.004 0.000 0.251 79 V C 2.689 178.719 176.094 -0.107 0.000 1.065 79 V CA 2.475 64.658 62.300 -0.194 0.000 1.049 79 V CB -1.615 29.986 31.823 -0.370 0.000 0.651 79 V HN 0.602 nan 8.190 nan 0.000 0.450 80 G N -0.457 108.284 108.800 -0.098 0.000 2.440 80 G HA2 -0.332 3.630 3.960 0.004 0.000 0.218 80 G HA3 -0.332 3.630 3.960 0.004 0.000 0.218 80 G C 1.684 176.522 174.900 -0.104 0.000 1.154 80 G CA 1.059 46.104 45.100 -0.092 0.000 0.767 80 G HN 0.477 nan 8.290 nan 0.000 0.552 81 R N 0.295 120.720 120.500 -0.124 0.000 2.080 81 R HA -0.120 4.223 4.340 0.004 0.000 0.236 81 R C 2.408 178.604 176.300 -0.173 0.000 1.137 81 R CA 1.797 57.799 56.100 -0.163 0.000 0.943 81 R CB -0.233 29.936 30.300 -0.219 0.000 0.846 81 R HN 0.254 nan 8.270 nan 0.000 0.431 82 E N 0.830 120.958 120.200 -0.121 0.000 2.072 82 E HA -0.163 4.189 4.350 0.004 0.000 0.191 82 E C 2.188 178.735 176.600 -0.088 0.000 0.985 82 E CA 0.902 57.237 56.400 -0.108 0.000 0.801 82 E CB -0.279 29.427 29.700 0.009 0.000 0.750 82 E HN 0.436 nan 8.360 nan 0.000 0.452 83 L N 0.442 121.663 121.223 -0.002 0.000 2.083 83 L HA -0.153 4.189 4.340 0.004 0.000 0.209 83 L C 2.521 179.410 176.870 0.031 0.000 1.083 83 L CA 0.834 55.739 54.840 0.108 0.000 0.752 83 L CB -0.376 41.765 42.059 0.136 0.000 0.899 83 L HN 0.116 nan 8.230 nan 0.000 0.433 84 L N -0.825 120.359 121.223 -0.064 0.000 2.156 84 L HA -0.188 4.155 4.340 0.004 0.000 0.208 84 L C 2.419 179.224 176.870 -0.108 0.000 1.095 84 L CA 0.819 55.618 54.840 -0.068 0.000 0.770 84 L CB -0.275 41.745 42.059 -0.066 0.000 0.914 84 L HN 0.294 nan 8.230 nan 0.000 0.439 85 L N -0.499 120.584 121.223 -0.233 0.000 2.072 85 L HA -0.170 4.173 4.340 0.004 0.000 0.205 85 L C 2.114 178.785 176.870 -0.332 0.000 1.079 85 L CA 1.396 56.002 54.840 -0.390 0.000 0.752 85 L CB -0.562 40.959 42.059 -0.896 0.000 0.906 85 L HN 0.359 nan 8.230 nan 0.000 0.436 86 N N -0.021 118.460 118.700 -0.366 0.000 2.104 86 N HA -0.236 4.507 4.740 0.004 0.000 0.190 86 N C 1.775 176.997 175.510 -0.481 0.000 1.024 86 N CA 0.871 53.580 53.050 -0.570 0.000 0.853 86 N CB -0.077 37.963 38.487 -0.745 0.000 1.008 86 N HN 0.128 nan 8.380 nan 0.000 0.424 87 L N 1.313 122.456 121.223 -0.133 0.000 2.093 87 L HA -0.072 4.270 4.340 0.004 0.000 0.208 87 L C 1.811 178.705 176.870 0.040 0.000 1.085 87 L CA 1.241 56.155 54.840 0.124 0.000 0.755 87 L CB -0.368 41.816 42.059 0.207 0.000 0.904 87 L HN 0.173 nan 8.230 nan 0.000 0.435 88 I N -0.210 120.318 120.570 -0.071 0.000 2.163 88 I HA -0.308 3.864 4.170 0.004 0.000 0.243 88 I C 2.501 178.390 176.117 -0.380 0.000 1.085 88 I CA 1.677 62.874 61.300 -0.172 0.000 1.347 88 I CB -1.183 36.710 38.000 -0.178 0.000 1.044 88 I HN 0.493 nan 8.210 nan 0.000 0.408 89 E N 0.428 120.348 120.200 -0.467 0.000 2.023 89 E HA -0.301 4.051 4.350 0.004 0.000 0.196 89 E C 2.438 178.901 176.600 -0.229 0.000 1.003 89 E CA 1.562 57.631 56.400 -0.552 0.000 0.809 89 E CB -0.367 29.140 29.700 -0.322 0.000 0.755 89 E HN 0.414 nan 8.360 nan 0.000 0.449 90 Y N 1.121 121.290 120.300 -0.218 0.000 2.114 90 Y HA -0.260 4.292 4.550 0.004 0.000 0.282 90 Y C 2.012 177.904 175.900 -0.012 0.000 1.165 90 Y CA 1.907 59.983 58.100 -0.039 0.000 1.148 90 Y CB -0.171 38.389 38.460 0.167 0.000 0.972 90 Y HN 0.073 nan 8.280 nan 0.000 0.504 91 L N -1.789 119.475 121.223 0.069 0.000 2.056 91 L HA -0.268 4.075 4.340 0.004 0.000 0.207 91 L C 2.589 179.383 176.870 -0.128 0.000 1.078 91 L CA 1.204 56.048 54.840 0.007 0.000 0.749 91 L CB -0.882 41.210 42.059 0.055 0.000 0.901 91 L HN 0.334 nan 8.230 nan 0.000 0.433 92 C N 0.102 119.230 119.300 -0.286 0.000 2.462 92 C HA -0.133 4.329 4.460 0.004 0.000 0.278 92 C C 2.775 177.443 174.990 -0.538 0.000 1.253 92 C CA 0.642 59.309 59.018 -0.584 0.000 1.713 92 C CB -0.629 26.561 27.740 -0.916 0.000 2.049 92 C HN 0.413 nan 8.230 nan 0.000 0.477 93 K N 0.686 120.887 120.400 -0.331 0.000 2.209 93 K HA -0.073 4.250 4.320 0.004 0.000 0.204 93 K C 1.376 177.927 176.600 -0.082 0.000 1.048 93 K CA 0.952 57.179 56.287 -0.100 0.000 0.940 93 K CB -0.180 32.297 32.500 -0.038 0.000 0.729 93 K HN 0.557 nan 8.250 nan 0.000 0.451 94 N N -0.002 118.596 118.700 -0.169 0.000 2.325 94 N HA -0.019 4.723 4.740 0.004 0.000 0.182 94 N C -0.080 175.398 175.510 -0.055 0.000 1.088 94 N CA -0.048 52.900 53.050 -0.169 0.000 0.879 94 N CB 0.266 38.519 38.487 -0.389 0.000 0.983 94 N HN 0.009 nan 8.380 nan 0.000 0.471 95 F N 1.675 121.557 119.950 -0.114 0.000 2.578 95 F HA 0.265 4.794 4.527 0.004 0.000 0.381 95 F C 1.516 177.305 175.800 -0.018 0.000 1.069 95 F CA 1.062 59.028 58.000 -0.056 0.000 1.231 95 F CB 0.274 39.248 39.000 -0.043 0.000 1.086 95 F HN 0.286 nan 8.300 nan 0.000 0.564 96 G N 3.253 111.581 108.800 -0.787 0.000 2.490 96 G HA2 -0.375 3.588 3.960 0.004 0.000 0.214 96 G HA3 -0.375 3.588 3.960 0.004 0.000 0.214 96 G C 1.022 175.760 174.900 -0.270 0.000 1.151 96 G CA 0.625 45.398 45.100 -0.545 0.000 0.684 96 G HN 1.084 nan 8.290 nan 0.000 0.518 97 T N -1.847 112.606 114.554 -0.169 0.000 3.031 97 T HA 0.335 4.688 4.350 0.004 0.000 0.254 97 T C 0.706 175.347 174.700 -0.098 0.000 1.060 97 T CA 1.381 63.417 62.100 -0.106 0.000 1.135 97 T CB 0.364 69.194 68.868 -0.063 0.000 0.896 97 T HN 0.456 nan 8.240 nan 0.000 0.472 98 D N 3.141 123.476 120.400 -0.109 0.000 2.274 98 D HA 0.325 4.967 4.640 0.004 0.000 0.239 98 D C -1.287 174.968 176.300 -0.076 0.000 1.104 98 D CA -2.579 51.375 54.000 -0.077 0.000 0.840 98 D CB 1.899 42.650 40.800 -0.081 0.000 1.100 98 D HN -0.038 nan 8.370 nan 0.000 0.477 99 P HA -0.195 nan 4.420 nan 0.000 0.215 99 P C 1.081 178.369 177.300 -0.020 0.000 1.153 99 P CA 1.013 64.084 63.100 -0.048 0.000 0.853 99 P CB 0.360 32.040 31.700 -0.033 0.000 0.788 100 E N -0.026 120.179 120.200 0.008 0.000 2.051 100 E HA -0.114 4.239 4.350 0.004 0.000 0.192 100 E C 2.029 178.665 176.600 0.061 0.000 0.991 100 E CA 1.120 57.542 56.400 0.036 0.000 0.799 100 E CB -0.258 29.481 29.700 0.064 0.000 0.748 100 E HN -0.064 nan 8.360 nan 0.000 0.449 101 V N 0.758 120.714 119.914 0.071 0.000 2.427 101 V HA -0.219 3.904 4.120 0.004 0.000 0.248 101 V C 2.354 178.541 176.094 0.155 0.000 1.051 101 V CA 2.070 64.437 62.300 0.111 0.000 1.048 101 V CB -0.609 31.250 31.823 0.060 0.000 0.666 101 V HN 0.380 nan 8.190 nan 0.000 0.456 102 T N -0.355 114.232 114.554 0.054 0.000 2.674 102 T HA -0.230 4.122 4.350 0.004 0.000 0.265 102 T C 1.744 176.515 174.700 0.119 0.000 1.039 102 T CA 1.949 64.047 62.100 -0.003 0.000 1.150 102 T CB -0.378 68.324 68.868 -0.277 0.000 0.864 102 T HN 0.545 nan 8.240 nan 0.000 0.427 103 D N 0.487 120.912 120.400 0.042 0.000 2.178 103 D HA -0.013 4.629 4.640 0.004 0.000 0.201 103 D C 1.989 178.318 176.300 0.049 0.000 0.980 103 D CA 0.547 54.565 54.000 0.030 0.000 0.842 103 D CB -0.278 40.518 40.800 -0.006 0.000 0.948 103 D HN 0.265 nan 8.370 nan 0.000 0.472 104 L N -0.468 120.799 121.223 0.074 0.000 2.023 104 L HA -0.102 4.240 4.340 0.004 0.000 0.205 104 L C 2.221 179.138 176.870 0.078 0.000 1.073 104 L CA 0.738 55.620 54.840 0.070 0.000 0.745 104 L CB -0.113 41.986 42.059 0.067 0.000 0.900 104 L HN -0.029 nan 8.230 nan 0.000 0.435 105 V N -0.429 119.559 119.914 0.123 0.000 2.759 105 V HA -0.273 3.850 4.120 0.004 0.000 0.256 105 V C 2.249 178.374 176.094 0.051 0.000 1.080 105 V CA 1.533 63.870 62.300 0.062 0.000 1.101 105 V CB -0.454 31.382 31.823 0.022 0.000 0.698 105 V HN 0.538 nan 8.190 nan 0.000 0.477 106 Q N 0.002 119.885 119.800 0.138 0.000 2.269 106 Q HA -0.062 4.281 4.340 0.004 0.000 0.201 106 Q C 2.250 178.268 176.000 0.030 0.000 0.946 106 Q CA 1.464 57.328 55.803 0.102 0.000 0.877 106 Q CB 0.025 28.849 28.738 0.145 0.000 0.963 106 Q HN 0.781 nan 8.270 nan 0.000 0.472 107 S N -1.218 114.491 115.700 0.014 0.000 2.535 107 S HA 0.126 4.598 4.470 0.004 0.000 0.214 107 S C 0.572 175.212 174.600 0.065 0.000 0.980 107 S CA -0.360 57.823 58.200 -0.027 0.000 0.907 107 S CB 0.561 63.653 63.200 -0.181 0.000 0.790 107 S HN -0.026 nan 8.310 nan 0.000 0.510 108 T N 1.596 116.181 114.554 0.052 0.000 2.906 108 T HA 0.502 4.854 4.350 0.004 0.000 0.295 108 T C -1.036 173.642 174.700 -0.036 0.000 1.061 108 T CA -0.778 61.321 62.100 -0.001 0.000 1.000 108 T CB 2.195 71.035 68.868 -0.045 0.000 1.103 108 T HN 0.147 nan 8.240 nan 0.000 0.486 109 R N 2.149 122.621 120.500 -0.045 0.000 2.247 109 R HA 0.519 4.862 4.340 0.004 0.000 0.329 109 R C -0.953 175.353 176.300 0.010 0.000 1.014 109 R CA -0.489 55.575 56.100 -0.059 0.000 0.907 109 R CB 0.066 30.337 30.300 -0.049 0.000 1.146 109 R HN 0.587 nan 8.270 nan 0.000 0.499 110 I N 4.634 125.198 120.570 -0.010 0.000 2.315 110 I HA 0.226 4.398 4.170 0.004 0.000 0.291 110 I C 0.116 176.282 176.117 0.082 0.000 1.006 110 I CA -0.539 60.851 61.300 0.150 0.000 1.265 110 I CB 1.062 39.149 38.000 0.144 0.000 1.387 110 I HN 0.418 nan 8.210 nan 0.000 0.475 111 H N 7.587 126.852 119.070 0.326 0.000 2.511 111 H HA 0.519 5.077 4.556 0.004 0.000 0.328 111 H C -0.596 174.947 175.328 0.358 0.000 1.044 111 H CA -0.483 55.796 56.048 0.386 0.000 1.212 111 H CB 2.002 32.134 29.762 0.617 0.000 1.428 111 H HN 0.414 nan 8.280 nan 0.000 0.483 112 I N 4.339 125.125 120.570 0.359 0.000 2.410 112 I HA 0.195 4.368 4.170 0.004 0.000 0.286 112 I C 0.014 176.217 176.117 0.143 0.000 1.009 112 I CA -0.287 61.185 61.300 0.286 0.000 1.111 112 I CB 1.836 39.976 38.000 0.232 0.000 1.262 112 I HN 0.382 nan 8.210 nan 0.000 0.443 113 M N 8.912 128.594 119.600 0.136 0.000 2.103 113 M HA 0.366 4.848 4.480 0.004 0.000 0.350 113 M C -2.089 174.207 176.300 -0.007 0.000 1.100 113 M CA -1.670 53.616 55.300 -0.023 0.000 1.042 113 M CB 1.520 34.043 32.600 -0.128 0.000 1.368 113 M HN 0.187 nan 8.290 nan 0.000 0.404 114 P HA -0.082 nan 4.420 nan 0.000 0.215 114 P C -0.206 177.036 177.300 -0.098 0.000 1.153 114 P CA 0.962 64.013 63.100 -0.083 0.000 0.853 114 P CB 0.293 31.916 31.700 -0.129 0.000 0.788 115 S N -1.892 113.763 115.700 -0.076 0.000 2.736 115 S HA 0.413 4.886 4.470 0.004 0.000 0.285 115 S C 0.237 174.813 174.600 -0.039 0.000 1.163 115 S CA -0.661 57.498 58.200 -0.068 0.000 1.025 115 S CB 0.195 63.349 63.200 -0.076 0.000 1.030 115 S HN -0.100 nan 8.310 nan 0.000 0.486 116 M N 4.296 123.871 119.600 -0.041 0.000 2.509 116 M HA 0.344 4.827 4.480 0.004 0.000 0.250 116 M C 0.140 176.432 176.300 -0.013 0.000 1.132 116 M CA 0.843 56.127 55.300 -0.027 0.000 1.080 116 M CB 0.057 32.654 32.600 -0.004 0.000 1.408 116 M HN 0.528 nan 8.290 nan 0.000 0.484 117 N N 0.729 119.428 118.700 -0.002 0.000 2.765 117 N HA 0.275 5.018 4.740 0.004 0.000 0.277 117 N C -2.290 173.253 175.510 0.055 0.000 1.750 117 N CA -1.902 51.163 53.050 0.026 0.000 0.827 117 N CB 0.822 39.339 38.487 0.049 0.000 1.200 117 N HN 0.077 nan 8.380 nan 0.000 0.494 118 P HA -0.041 nan 4.420 nan 0.000 0.221 118 P C 0.223 177.584 177.300 0.102 0.000 1.150 118 P CA 0.962 64.120 63.100 0.097 0.000 0.800 118 P CB 0.673 32.433 31.700 0.101 0.000 0.787 119 D N 0.405 120.822 120.400 0.028 0.000 2.097 119 D HA -0.080 4.562 4.640 0.004 0.000 0.197 119 D C 2.423 178.768 176.300 0.075 0.000 0.984 119 D CA 1.664 55.679 54.000 0.026 0.000 0.826 119 D CB -1.198 39.596 40.800 -0.009 0.000 0.973 119 D HN 0.173 nan 8.370 nan 0.000 0.460 120 G N -0.178 108.670 108.800 0.081 0.000 2.418 120 G HA2 -0.320 3.642 3.960 0.004 0.000 0.217 120 G HA3 -0.320 3.642 3.960 0.004 0.000 0.217 120 G C 1.605 176.565 174.900 0.100 0.000 1.158 120 G CA 0.750 45.899 45.100 0.081 0.000 0.771 120 G HN 0.296 nan 8.290 nan 0.000 0.545 121 Y N 1.634 121.941 120.300 0.011 0.000 2.097 121 Y HA -0.178 4.374 4.550 0.004 0.000 0.282 121 Y C 2.824 178.755 175.900 0.052 0.000 1.152 121 Y CA 2.233 60.325 58.100 -0.013 0.000 1.136 121 Y CB -0.002 38.431 38.460 -0.045 0.000 0.975 121 Y HN 0.164 nan 8.280 nan 0.000 0.498 122 E N 0.653 121.004 120.200 0.251 0.000 2.219 122 E HA -0.212 4.141 4.350 0.004 0.000 0.198 122 E C 1.687 178.340 176.600 0.089 0.000 0.998 122 E CA 1.644 58.179 56.400 0.225 0.000 0.818 122 E CB -0.293 29.550 29.700 0.238 0.000 0.741 122 E HN 0.596 nan 8.360 nan 0.000 0.477 123 K N 0.457 120.883 120.400 0.044 0.000 2.444 123 K HA 0.131 4.453 4.320 0.004 0.000 0.193 123 K C 0.447 177.045 176.600 -0.004 0.000 1.024 123 K CA -0.086 56.212 56.287 0.019 0.000 1.077 123 K CB 0.499 33.009 32.500 0.017 0.000 0.833 123 K HN -0.137 nan 8.250 nan 0.000 0.517 124 S N 1.613 117.293 115.700 -0.033 0.000 2.586 124 S HA 0.216 4.688 4.470 0.004 0.000 0.274 124 S C -0.200 174.403 174.600 0.006 0.000 1.281 124 S CA -0.770 57.435 58.200 0.009 0.000 1.035 124 S CB 1.083 64.282 63.200 -0.000 0.000 0.962 124 S HN 0.056 nan 8.310 nan 0.000 0.512 125 Q N 2.150 121.909 119.800 -0.068 0.000 2.340 125 Q HA 0.249 4.591 4.340 0.004 0.000 0.259 125 Q C -0.067 175.485 176.000 -0.747 0.000 0.964 125 Q CA -0.284 55.356 55.803 -0.272 0.000 0.900 125 Q CB 1.196 29.838 28.738 -0.160 0.000 1.228 125 Q HN 0.736 nan 8.270 nan 0.000 0.449 126 E N 0.469 119.997 120.200 -1.120 0.000 2.442 126 E HA 0.146 4.498 4.350 0.004 0.000 0.262 126 E C 0.642 176.855 176.600 -0.644 0.000 1.004 126 E CA 1.130 56.613 56.400 -1.528 0.000 0.928 126 E CB 0.198 29.432 29.700 -0.777 0.000 0.937 126 E HN 0.821 nan 8.360 nan 0.000 0.446 127 G N 3.967 112.519 108.800 -0.414 0.000 2.258 127 G HA2 -0.279 3.683 3.960 0.004 0.000 0.233 127 G HA3 -0.279 3.683 3.960 0.004 0.000 0.233 127 G C 0.077 174.942 174.900 -0.058 0.000 1.006 127 G CA 0.068 45.090 45.100 -0.131 0.000 0.620 127 G HN 0.735 nan 8.290 nan 0.000 0.511 128 D N 1.279 121.628 120.400 -0.085 0.000 2.472 128 D HA 0.272 4.915 4.640 0.004 0.000 0.248 128 D C 1.809 178.159 176.300 0.083 0.000 1.174 128 D CA 0.574 54.580 54.000 0.010 0.000 0.883 128 D CB 0.483 41.302 40.800 0.032 0.000 1.149 128 D HN 0.721 nan 8.370 nan 0.000 0.488 129 R N 2.609 123.151 120.500 0.071 0.000 2.087 129 R HA 0.195 4.537 4.340 0.004 0.000 0.216 129 R C 1.361 177.736 176.300 0.124 0.000 1.114 129 R CA 0.469 56.626 56.100 0.095 0.000 1.002 129 R CB 0.093 30.430 30.300 0.061 0.000 0.903 129 R HN 0.339 nan 8.270 nan 0.000 0.445 130 G N 0.555 109.422 108.800 0.112 0.000 4.299 130 G HA2 0.349 4.312 3.960 0.004 0.000 0.290 130 G HA3 0.349 4.312 3.960 0.004 0.000 0.290 130 G C 0.067 175.021 174.900 0.091 0.000 1.019 130 G CA -0.021 45.168 45.100 0.148 0.000 0.790 130 G HN 0.441 nan 8.290 nan 0.000 0.452 131 G N 0.019 108.856 108.800 0.061 0.000 2.516 131 G HA2 0.406 4.369 3.960 0.004 0.000 0.276 131 G HA3 0.406 4.369 3.960 0.004 0.000 0.276 131 G C 0.910 175.816 174.900 0.010 0.000 1.390 131 G CA 0.783 45.899 45.100 0.028 0.000 1.050 131 G HN 0.521 nan 8.290 nan 0.000 0.519 132 T N -3.515 111.032 114.554 -0.011 0.000 3.144 132 T HA 0.249 4.601 4.350 0.004 0.000 0.290 132 T C 0.198 174.883 174.700 -0.025 0.000 0.966 132 T CA -0.225 61.855 62.100 -0.033 0.000 0.907 132 T CB 0.085 68.920 68.868 -0.056 0.000 1.152 132 T HN 0.255 nan 8.240 nan 0.000 0.532 133 V N 2.365 122.273 119.914 -0.011 0.000 2.446 133 V HA 0.554 4.676 4.120 0.004 0.000 0.276 133 V C 1.640 177.735 176.094 0.003 0.000 1.030 133 V CA 0.995 63.290 62.300 -0.009 0.000 1.033 133 V CB -0.184 31.633 31.823 -0.011 0.000 0.993 133 V HN 0.874 nan 8.190 nan 0.000 0.477 134 G N 4.366 113.166 108.800 0.002 0.000 2.176 134 G HA2 -0.278 3.684 3.960 0.004 0.000 0.232 134 G HA3 -0.278 3.684 3.960 0.004 0.000 0.232 134 G C 1.129 176.047 174.900 0.030 0.000 0.986 134 G CA 0.532 45.641 45.100 0.015 0.000 0.643 134 G HN 0.668 nan 8.290 nan 0.000 0.522 135 R N 0.566 121.072 120.500 0.010 0.000 2.061 135 R HA -0.013 4.330 4.340 0.004 0.000 0.230 135 R C 1.402 177.742 176.300 0.065 0.000 1.140 135 R CA 1.409 57.512 56.100 0.005 0.000 0.940 135 R CB -0.328 29.909 30.300 -0.105 0.000 0.839 135 R HN 0.435 nan 8.270 nan 0.000 0.429 136 N N 1.282 120.003 118.700 0.035 0.000 2.285 136 N HA -0.057 4.686 4.740 0.004 0.000 0.262 136 N C -0.195 175.363 175.510 0.079 0.000 1.299 136 N CA -0.023 53.070 53.050 0.073 0.000 0.930 136 N CB 0.045 38.545 38.487 0.022 0.000 1.157 136 N HN 0.371 nan 8.380 nan 0.000 0.532 137 N N -1.790 116.966 118.700 0.092 0.000 2.448 137 N HA 0.053 4.796 4.740 0.004 0.000 0.274 137 N C 0.749 176.290 175.510 0.051 0.000 1.239 137 N CA -0.321 52.774 53.050 0.075 0.000 0.982 137 N CB 0.343 38.881 38.487 0.085 0.000 1.199 137 N HN 0.347 nan 8.380 nan 0.000 0.576 138 S N -0.493 115.229 115.700 0.037 0.000 2.423 138 S HA -0.147 4.325 4.470 0.004 0.000 0.238 138 S C 0.734 175.349 174.600 0.025 0.000 1.028 138 S CA 1.088 59.301 58.200 0.021 0.000 1.000 138 S CB -0.587 62.617 63.200 0.008 0.000 0.797 138 S HN 0.605 nan 8.310 nan 0.000 0.487 139 N N 1.793 120.534 118.700 0.068 0.000 2.314 139 N HA 0.070 4.812 4.740 0.004 0.000 0.200 139 N C 0.152 175.632 175.510 -0.050 0.000 1.135 139 N CA 0.172 53.275 53.050 0.088 0.000 0.835 139 N CB -0.329 38.315 38.487 0.261 0.000 0.989 139 N HN 0.522 nan 8.380 nan 0.000 0.478 140 N N 0.381 119.039 118.700 -0.069 0.000 2.727 140 N HA -0.246 4.496 4.740 0.004 0.000 0.251 140 N C -1.665 173.634 175.510 -0.351 0.000 1.040 140 N CA 0.679 53.624 53.050 -0.175 0.000 0.712 140 N CB -1.673 36.688 38.487 -0.210 0.000 0.912 140 N HN 0.308 nan 8.380 nan 0.000 0.545 141 Y N -0.369 119.940 120.300 0.015 0.000 2.499 141 Y HA 0.332 4.884 4.550 0.004 0.000 0.347 141 Y C 0.182 176.111 175.900 0.048 0.000 0.987 141 Y CA -1.137 56.977 58.100 0.024 0.000 1.044 141 Y CB 1.313 39.781 38.460 0.013 0.000 1.245 141 Y HN 0.062 nan 8.280 nan 0.000 0.461 142 D N 3.254 123.794 120.400 0.232 0.000 2.336 142 D HA 0.126 4.768 4.640 0.004 0.000 0.249 142 D C 0.741 177.184 176.300 0.239 0.000 1.213 142 D CA 0.326 54.455 54.000 0.216 0.000 0.870 142 D CB 1.075 41.981 40.800 0.175 0.000 1.076 142 D HN 0.671 nan 8.370 nan 0.000 0.483 143 L N 3.481 124.845 121.223 0.234 0.000 2.265 143 L HA -0.145 4.198 4.340 0.004 0.000 0.215 143 L C 1.536 178.566 176.870 0.268 0.000 1.117 143 L CA 0.630 55.587 54.840 0.195 0.000 0.782 143 L CB -0.282 41.866 42.059 0.148 0.000 0.914 143 L HN 0.297 nan 8.230 nan 0.000 0.441 144 N N -0.073 118.779 118.700 0.253 0.000 2.346 144 N HA -0.001 4.741 4.740 0.004 0.000 0.225 144 N C 0.980 176.611 175.510 0.201 0.000 1.144 144 N CA 0.184 53.354 53.050 0.201 0.000 0.837 144 N CB 0.233 38.798 38.487 0.130 0.000 1.069 144 N HN 0.051 nan 8.380 nan 0.000 0.487 145 R N -1.249 119.386 120.500 0.224 0.000 2.539 145 R HA 0.219 4.561 4.340 0.004 0.000 0.342 145 R C 0.612 177.030 176.300 0.197 0.000 0.941 145 R CA -0.139 56.070 56.100 0.181 0.000 1.146 145 R CB -0.403 29.986 30.300 0.149 0.000 1.541 145 R HN 0.282 nan 8.270 nan 0.000 0.525 146 N N 0.025 118.845 118.700 0.200 0.000 2.463 146 N HA 0.057 4.799 4.740 0.004 0.000 0.181 146 N C -0.489 174.974 175.510 -0.077 0.000 1.078 146 N CA 0.230 53.303 53.050 0.038 0.000 0.902 146 N CB 0.315 38.756 38.487 -0.076 0.000 0.970 146 N HN -0.113 nan 8.380 nan 0.000 0.451 147 F N 1.365 121.281 119.950 -0.055 0.000 2.375 147 F HA 0.377 4.906 4.527 0.003 0.000 0.333 147 F C -1.852 173.969 175.800 0.034 0.000 1.104 147 F CA -2.443 55.482 58.000 -0.125 0.000 1.149 147 F CB 0.409 39.318 39.000 -0.152 0.000 1.190 147 F HN -0.131 nan 8.300 nan 0.000 0.533 148 P HA -0.002 nan 4.420 nan 0.000 0.264 148 P C -1.075 176.422 177.300 0.329 0.000 1.193 148 P CA 0.252 63.511 63.100 0.265 0.000 0.763 148 P CB 0.459 32.351 31.700 0.320 0.000 0.810 149 D N 0.632 121.158 120.400 0.210 0.000 2.228 149 D HA 0.099 4.741 4.640 0.004 0.000 0.247 149 D C 1.179 177.486 176.300 0.013 0.000 0.995 149 D CA -0.440 53.655 54.000 0.157 0.000 0.903 149 D CB 1.150 42.095 40.800 0.242 0.000 1.205 149 D HN 0.343 nan 8.370 nan 0.000 0.459 150 Q N 1.407 121.100 119.800 -0.179 0.000 2.311 150 Q HA -0.038 4.304 4.340 0.004 0.000 0.203 150 Q C 0.338 176.042 176.000 -0.493 0.000 0.954 150 Q CA 1.166 56.712 55.803 -0.430 0.000 0.885 150 Q CB 0.068 28.346 28.738 -0.767 0.000 0.963 150 Q HN 0.447 nan 8.270 nan 0.000 0.471 151 F N -0.101 119.848 119.950 -0.002 0.000 2.534 151 F HA 0.264 4.792 4.527 0.002 0.000 0.274 151 F C 0.701 176.555 175.800 0.089 0.000 0.917 151 F CA -0.969 57.045 58.000 0.023 0.000 1.145 151 F CB -0.406 38.601 39.000 0.012 0.000 1.145 151 F HN -0.012 nan 8.300 nan 0.000 0.746 152 F N 2.485 122.554 119.950 0.199 0.000 2.459 152 F HA 0.298 4.827 4.527 0.004 0.000 0.346 152 F C 0.471 176.315 175.800 0.073 0.000 1.128 152 F CA -1.085 56.980 58.000 0.110 0.000 1.268 152 F CB 0.566 39.622 39.000 0.094 0.000 1.161 152 F HN 0.071 nan 8.300 nan 0.000 0.583 153 Q N 5.304 124.688 119.800 -0.694 0.000 2.390 153 Q HA 0.424 4.767 4.340 0.004 0.000 0.249 153 Q C -1.544 174.030 176.000 -0.709 0.000 0.996 153 Q CA -0.617 54.882 55.803 -0.507 0.000 0.899 153 Q CB 0.837 29.358 28.738 -0.362 0.000 1.216 153 Q HN 0.531 nan 8.270 nan 0.000 0.465 154 V N 4.789 124.562 119.914 -0.234 0.000 2.599 154 V HA 0.013 4.135 4.120 0.004 0.000 0.300 154 V C 0.871 176.929 176.094 -0.060 0.000 1.034 154 V CA 0.720 63.011 62.300 -0.016 0.000 1.115 154 V CB 0.877 32.763 31.823 0.104 0.000 0.934 154 V HN 1.061 nan 8.190 nan 0.000 0.485 155 T N 1.721 116.284 114.554 0.015 0.000 3.018 155 T HA 0.057 4.409 4.350 0.004 0.000 0.246 155 T C 0.538 175.240 174.700 0.002 0.000 1.026 155 T CA -0.106 61.993 62.100 -0.000 0.000 1.081 155 T CB 0.054 68.941 68.868 0.031 0.000 0.970 155 T HN 0.734 nan 8.240 nan 0.000 0.475 156 D N 3.129 123.550 120.400 0.034 0.000 2.472 156 D HA 0.126 4.769 4.640 0.004 0.000 0.237 156 D C -2.437 173.698 176.300 -0.275 0.000 1.141 156 D CA -1.097 52.848 54.000 -0.092 0.000 0.875 156 D CB 0.524 41.318 40.800 -0.010 0.000 1.192 156 D HN 0.150 nan 8.370 nan 0.000 0.450 157 P HA 0.145 nan 4.420 nan 0.000 0.268 157 P C -2.473 174.594 177.300 -0.389 0.000 1.204 157 P CA -0.920 61.958 63.100 -0.369 0.000 0.768 157 P CB 0.053 31.532 31.700 -0.369 0.000 0.842 158 P HA 0.020 nan 4.420 nan 0.000 0.262 158 P C -0.346 176.802 177.300 -0.253 0.000 1.199 158 P CA 0.371 63.308 63.100 -0.272 0.000 0.763 158 P CB 0.248 31.811 31.700 -0.229 0.000 0.790 159 Q N 5.818 125.466 119.800 -0.253 0.000 2.260 159 Q HA 0.171 4.513 4.340 0.004 0.000 0.242 159 Q C -1.335 174.573 176.000 -0.153 0.000 0.932 159 Q CA -2.058 53.641 55.803 -0.174 0.000 0.891 159 Q CB 0.082 28.752 28.738 -0.114 0.000 1.222 159 Q HN 0.322 nan 8.270 nan 0.000 0.453 160 P HA -0.193 nan 4.420 nan 0.000 0.217 160 P C 0.289 177.534 177.300 -0.092 0.000 1.148 160 P CA 1.471 64.516 63.100 -0.091 0.000 0.828 160 P CB 0.522 32.181 31.700 -0.069 0.000 0.783 161 E N -0.589 119.561 120.200 -0.083 0.000 2.107 161 E HA -0.082 4.271 4.350 0.004 0.000 0.191 161 E C 2.188 178.739 176.600 -0.082 0.000 0.982 161 E CA 1.509 57.871 56.400 -0.063 0.000 0.809 161 E CB -1.210 28.471 29.700 -0.032 0.000 0.756 161 E HN 0.241 nan 8.360 nan 0.000 0.459 162 T N 1.006 115.454 114.554 -0.177 0.000 2.737 162 T HA -0.088 4.265 4.350 0.004 0.000 0.265 162 T C 1.892 176.363 174.700 -0.382 0.000 1.038 162 T CA 0.899 62.758 62.100 -0.401 0.000 1.144 162 T CB -0.293 68.189 68.868 -0.643 0.000 0.866 162 T HN 0.044 nan 8.240 nan 0.000 0.434 163 L N 0.865 121.922 121.223 -0.277 0.000 2.017 163 L HA -0.114 4.228 4.340 0.004 0.000 0.208 163 L C 3.097 179.916 176.870 -0.086 0.000 1.073 163 L CA 1.331 56.053 54.840 -0.195 0.000 0.745 163 L CB -0.760 41.213 42.059 -0.143 0.000 0.894 163 L HN 0.246 nan 8.230 nan 0.000 0.432 164 A N -0.339 122.451 122.820 -0.050 0.000 1.908 164 A HA -0.171 4.151 4.320 0.004 0.000 0.218 164 A C 2.329 179.983 177.584 0.117 0.000 1.181 164 A CA 2.039 54.087 52.037 0.017 0.000 0.627 164 A CB -0.884 18.105 19.000 -0.018 0.000 0.818 164 A HN 0.216 nan 8.150 nan 0.000 0.445 165 V N -0.198 119.790 119.914 0.124 0.000 2.427 165 V HA -0.287 3.835 4.120 0.004 0.000 0.248 165 V C 2.622 178.887 176.094 0.285 0.000 1.051 165 V CA 2.086 64.574 62.300 0.314 0.000 1.048 165 V CB -0.687 31.327 31.823 0.319 0.000 0.666 165 V HN 0.565 nan 8.190 nan 0.000 0.456 166 M N -0.360 119.270 119.600 0.050 0.000 2.086 166 M HA -0.188 4.295 4.480 0.004 0.000 0.261 166 M C 2.545 178.968 176.300 0.205 0.000 1.067 166 M CA 2.169 57.451 55.300 -0.030 0.000 1.116 166 M CB -0.577 31.815 32.600 -0.346 0.000 1.348 166 M HN 0.425 nan 8.290 nan 0.000 0.407 167 S N -0.126 115.674 115.700 0.166 0.000 2.353 167 S HA -0.222 4.250 4.470 0.004 0.000 0.222 167 S C 1.557 176.332 174.600 0.292 0.000 1.035 167 S CA 1.576 59.892 58.200 0.192 0.000 1.025 167 S CB -0.503 62.782 63.200 0.142 0.000 0.902 167 S HN 0.636 nan 8.310 nan 0.000 0.440 168 W N 2.235 123.627 121.300 0.153 0.000 2.321 168 W HA -0.087 4.575 4.660 0.004 0.000 0.306 168 W C 1.755 178.476 176.519 0.337 0.000 1.217 168 W CA 1.429 58.921 57.345 0.244 0.000 1.257 168 W CB -0.822 28.791 29.460 0.254 0.000 1.145 168 W HN 0.339 nan 8.180 nan 0.000 0.509 169 L N 0.686 122.072 121.223 0.271 0.000 2.275 169 L HA -0.173 4.170 4.340 0.004 0.000 0.215 169 L C 2.340 179.331 176.870 0.202 0.000 1.119 169 L CA 1.070 56.020 54.840 0.185 0.000 0.790 169 L CB -0.815 41.427 42.059 0.304 0.000 0.919 169 L HN -0.125 nan 8.230 nan 0.000 0.443 170 K N -0.658 119.859 120.400 0.195 0.000 2.314 170 K HA 0.052 4.375 4.320 0.004 0.000 0.198 170 K C 2.006 178.603 176.600 -0.004 0.000 1.045 170 K CA 0.704 57.058 56.287 0.112 0.000 0.988 170 K CB -0.047 32.542 32.500 0.147 0.000 0.783 170 K HN 0.201 nan 8.250 nan 0.000 0.484 171 T N 0.395 114.922 114.554 -0.044 0.000 2.857 171 T HA -0.044 4.308 4.350 0.004 0.000 0.266 171 T C 0.341 174.648 174.700 -0.654 0.000 1.048 171 T CA 1.238 63.156 62.100 -0.303 0.000 1.139 171 T CB -0.080 68.598 68.868 -0.317 0.000 0.874 171 T HN 0.053 nan 8.240 nan 0.000 0.455 172 Y N -0.377 119.680 120.300 -0.404 0.000 2.524 172 Y HA 0.403 4.955 4.550 0.004 0.000 0.344 172 Y C -2.397 172.928 175.900 -0.958 0.000 1.012 172 Y CA -3.004 54.587 58.100 -0.850 0.000 1.068 172 Y CB 1.262 38.920 38.460 -1.337 0.000 1.249 172 Y HN -0.183 nan 8.280 nan 0.000 0.468 173 P HA 0.049 nan 4.420 nan 0.000 0.249 173 P C -0.830 176.123 177.300 -0.578 0.000 1.686 173 P CA 0.125 62.797 63.100 -0.713 0.000 0.873 173 P CB -0.848 30.309 31.700 -0.904 0.000 1.828 174 F N -0.390 119.356 119.950 -0.340 0.000 2.612 174 F HA -0.106 4.423 4.527 0.004 0.000 0.389 174 F C 1.919 177.550 175.800 -0.281 0.000 1.055 174 F CA 0.104 57.900 58.000 -0.340 0.000 1.232 174 F CB 0.429 39.216 39.000 -0.356 0.000 1.044 174 F HN -0.059 nan 8.300 nan 0.000 0.560 175 V N 3.471 123.309 119.914 -0.128 0.000 2.627 175 V HA 0.077 4.200 4.120 0.004 0.000 0.239 175 V C -0.027 175.995 176.094 -0.120 0.000 1.077 175 V CA 0.410 62.606 62.300 -0.172 0.000 1.103 175 V CB 0.124 31.755 31.823 -0.320 0.000 0.802 175 V HN 0.518 nan 8.190 nan 0.000 0.482 176 L N -0.657 120.496 121.223 -0.116 0.000 2.341 176 L HA 0.808 5.151 4.340 0.004 0.000 0.267 176 L C -0.561 176.117 176.870 -0.320 0.000 1.009 176 L CA 0.215 55.001 54.840 -0.090 0.000 0.819 176 L CB 2.088 44.111 42.059 -0.061 0.000 1.323 176 L HN 0.150 nan 8.230 nan 0.000 0.425 177 S N 2.222 117.821 115.700 -0.169 0.000 2.615 177 S HA 0.962 5.434 4.470 0.004 0.000 0.269 177 S C -1.988 172.633 174.600 0.036 0.000 1.161 177 S CA 0.055 58.040 58.200 -0.358 0.000 0.817 177 S CB 1.477 64.472 63.200 -0.342 0.000 1.131 177 S HN 1.424 nan 8.310 nan 0.000 0.467 178 A N 2.465 125.252 122.820 -0.055 0.000 2.512 178 A HA 0.622 4.944 4.320 0.004 0.000 0.294 178 A C -1.331 176.292 177.584 0.066 0.000 1.054 178 A CA -0.718 51.331 52.037 0.021 0.000 0.756 178 A CB 0.789 19.750 19.000 -0.064 0.000 1.293 178 A HN 1.094 nan 8.150 nan 0.000 0.395 179 N N 1.799 120.505 118.700 0.011 0.000 2.372 179 N HA 0.659 5.401 4.740 0.004 0.000 0.291 179 N C -0.963 174.572 175.510 0.042 0.000 1.024 179 N CA -0.622 52.442 53.050 0.024 0.000 0.873 179 N CB 1.143 39.632 38.487 0.003 0.000 1.206 179 N HN 0.503 nan 8.380 nan 0.000 0.486 180 L N 1.982 123.190 121.223 -0.025 0.000 2.312 180 L HA 0.474 4.816 4.340 0.004 0.000 0.281 180 L C 0.416 177.216 176.870 -0.117 0.000 1.070 180 L CA -0.745 54.072 54.840 -0.039 0.000 0.805 180 L CB 0.688 42.694 42.059 -0.089 0.000 1.174 180 L HN 0.569 nan 8.230 nan 0.000 0.434 181 H N 0.809 119.852 119.070 -0.045 0.000 2.949 181 H HA 0.699 5.258 4.556 0.004 0.000 0.310 181 H C -0.544 174.810 175.328 0.044 0.000 1.405 181 H CA -0.759 55.299 56.048 0.017 0.000 1.253 181 H CB 2.526 32.321 29.762 0.055 0.000 1.932 181 H HN 0.710 nan 8.280 nan 0.000 0.602 182 G N -2.025 106.921 108.800 0.244 0.000 2.659 182 G HA2 0.462 4.425 3.960 0.004 0.000 0.296 182 G HA3 0.462 4.425 3.960 0.004 0.000 0.296 182 G C 0.128 175.172 174.900 0.239 0.000 1.369 182 G CA -0.245 44.966 45.100 0.186 0.000 0.937 182 G HN 0.842 nan 8.290 nan 0.000 0.485 183 G N -1.243 107.714 108.800 0.262 0.000 2.273 183 G HA2 0.286 4.248 3.960 0.004 0.000 0.162 183 G HA3 0.286 4.248 3.960 0.004 0.000 0.162 183 G C 0.205 175.361 174.900 0.426 0.000 1.006 183 G CA 0.953 46.246 45.100 0.323 0.000 0.704 183 G HN 1.862 nan 8.290 nan 0.000 0.487 184 S N -1.759 114.162 115.700 0.368 0.000 2.669 184 S HA 0.700 5.173 4.470 0.004 0.000 0.266 184 S C -2.429 172.307 174.600 0.228 0.000 1.149 184 S CA -0.084 58.332 58.200 0.360 0.000 0.842 184 S CB 1.140 64.582 63.200 0.403 0.000 1.160 184 S HN 1.335 nan 8.310 nan 0.000 0.487 185 L N 2.528 123.853 121.223 0.169 0.000 2.485 185 L HA 0.915 5.257 4.340 0.004 0.000 0.260 185 L C -1.099 175.778 176.870 0.013 0.000 0.998 185 L CA -0.100 54.811 54.840 0.117 0.000 0.883 185 L CB 0.832 42.985 42.059 0.157 0.000 1.196 185 L HN 0.654 nan 8.230 nan 0.000 0.443 186 V N 3.667 123.511 119.914 -0.117 0.000 3.121 186 V HA 0.447 4.570 4.120 0.004 0.000 0.263 186 V C -2.040 173.895 176.094 -0.265 0.000 1.795 186 V CA -0.512 61.615 62.300 -0.288 0.000 0.979 186 V CB 2.457 33.735 31.823 -0.909 0.000 1.335 186 V HN 0.348 nan 8.190 nan 0.000 0.462 187 V N 4.273 124.057 119.914 -0.216 0.000 2.370 187 V HA 0.649 4.772 4.120 0.004 0.000 0.283 187 V C -0.177 175.812 176.094 -0.175 0.000 1.023 187 V CA -0.062 62.127 62.300 -0.184 0.000 0.857 187 V CB 1.292 33.050 31.823 -0.108 0.000 0.985 187 V HN 1.055 nan 8.190 nan 0.000 0.443 188 N N 5.519 124.094 118.700 -0.209 0.000 2.426 188 N HA 0.573 5.315 4.740 0.004 0.000 0.275 188 N C -1.021 174.368 175.510 -0.200 0.000 1.019 188 N CA -0.477 52.417 53.050 -0.260 0.000 0.941 188 N CB 0.958 39.311 38.487 -0.223 0.000 1.123 188 N HN 0.744 nan 8.380 nan 0.000 0.486 189 Y N 1.050 121.163 120.300 -0.312 0.000 2.602 189 Y HA 0.752 5.305 4.550 0.004 0.000 0.342 189 Y C -2.840 172.694 175.900 -0.610 0.000 1.029 189 Y CA -3.237 54.579 58.100 -0.473 0.000 1.080 189 Y CB 0.179 38.394 38.460 -0.408 0.000 1.284 189 Y HN 0.410 nan 8.280 nan 0.000 0.485 190 P HA 0.004 nan 4.420 nan 0.000 0.267 190 P C -0.937 175.945 177.300 -0.696 0.000 1.201 190 P CA 0.359 63.003 63.100 -0.759 0.000 0.775 190 P CB 0.323 31.310 31.700 -1.188 0.000 0.854 191 F N 0.696 120.431 119.950 -0.358 0.000 2.382 191 F HA 0.121 4.652 4.527 0.006 0.000 0.331 191 F C 1.753 177.385 175.800 -0.280 0.000 1.121 191 F CA 0.145 57.986 58.000 -0.264 0.000 1.183 191 F CB 0.078 39.041 39.000 -0.062 0.000 1.207 191 F HN 0.303 nan 8.300 nan 0.000 0.555 192 D N -0.161 120.246 120.400 0.010 0.000 2.347 192 D HA -0.004 4.639 4.640 0.004 0.000 0.213 192 D C 0.043 176.288 176.300 -0.092 0.000 0.985 192 D CA 0.931 54.855 54.000 -0.126 0.000 0.879 192 D CB 0.028 40.743 40.800 -0.143 0.000 0.919 192 D HN 0.598 nan 8.370 nan 0.000 0.526 193 D N -0.348 120.068 120.400 0.027 0.000 2.643 193 D HA 0.291 4.934 4.640 0.004 0.000 0.283 193 D C -1.100 175.205 176.300 0.008 0.000 1.242 193 D CA -0.651 53.357 54.000 0.013 0.000 0.863 193 D CB 1.269 42.103 40.800 0.057 0.000 1.382 193 D HN -0.064 nan 8.370 nan 0.000 0.444 194 D N -2.390 117.876 120.400 -0.223 0.000 2.559 194 D HA 0.225 4.867 4.640 0.004 0.000 0.250 194 D C 0.731 176.440 176.300 -0.984 0.000 1.135 194 D CA -0.797 52.801 54.000 -0.669 0.000 0.955 194 D CB 1.783 42.386 40.800 -0.328 0.000 1.442 194 D HN 0.394 nan 8.370 nan 0.000 0.471 195 E N -0.717 118.645 120.200 -1.395 0.000 2.130 195 E HA -0.314 4.039 4.350 0.004 0.000 0.196 195 E C 1.200 177.620 176.600 -0.300 0.000 0.998 195 E CA 1.567 57.500 56.400 -0.778 0.000 0.806 195 E CB 0.114 29.543 29.700 -0.450 0.000 0.738 195 E HN 0.445 nan 8.360 nan 0.000 0.459 196 Q N -1.016 118.635 119.800 -0.249 0.000 2.435 196 Q HA 0.107 4.450 4.340 0.004 0.000 0.207 196 Q C 1.100 177.045 176.000 -0.091 0.000 0.956 196 Q CA 0.796 56.526 55.803 -0.121 0.000 0.917 196 Q CB 0.478 29.162 28.738 -0.091 0.000 0.997 196 Q HN 0.434 nan 8.270 nan 0.000 0.497 197 G N 1.079 109.804 108.800 -0.124 0.000 2.221 197 G HA2 -0.264 3.699 3.960 0.004 0.000 0.265 197 G HA3 -0.264 3.699 3.960 0.004 0.000 0.265 197 G C 0.128 174.988 174.900 -0.067 0.000 1.041 197 G CA 0.700 45.750 45.100 -0.084 0.000 0.807 197 G HN 0.462 nan 8.290 nan 0.000 0.502 198 I N -3.979 116.552 120.570 -0.065 0.000 3.264 198 I HA 0.895 5.068 4.170 0.004 0.000 0.309 198 I C 0.457 176.561 176.117 -0.022 0.000 1.099 198 I CA -1.383 59.896 61.300 -0.036 0.000 0.989 198 I CB 1.996 39.981 38.000 -0.025 0.000 1.250 198 I HN 0.345 nan 8.210 nan 0.000 0.478 199 A N 3.646 126.472 122.820 0.009 0.000 2.807 199 A HA 0.671 4.993 4.320 0.004 0.000 0.307 199 A C -0.133 177.478 177.584 0.045 0.000 1.532 199 A CA -0.373 51.687 52.037 0.038 0.000 1.215 199 A CB -1.031 18.019 19.000 0.084 0.000 1.127 199 A HN 0.650 nan 8.150 nan 0.000 0.543 200 I N -2.594 117.993 120.570 0.028 0.000 3.074 200 I HA 0.497 4.669 4.170 0.004 0.000 0.310 200 I C -0.645 175.515 176.117 0.070 0.000 1.153 200 I CA -1.390 59.947 61.300 0.062 0.000 0.993 200 I CB 1.559 39.587 38.000 0.047 0.000 1.237 200 I HN 0.326 nan 8.210 nan 0.000 0.443 201 Y N 2.003 122.311 120.300 0.013 0.000 2.544 201 Y HA 0.205 4.757 4.550 0.004 0.000 0.330 201 Y C 0.587 176.503 175.900 0.026 0.000 1.136 201 Y CA 0.752 58.859 58.100 0.011 0.000 1.417 201 Y CB 0.814 39.290 38.460 0.027 0.000 1.229 201 Y HN 0.622 nan 8.280 nan 0.000 0.532 202 S N 7.388 122.983 115.700 -0.174 0.000 2.426 202 S HA 0.206 4.679 4.470 0.004 0.000 0.236 202 S C -0.494 174.145 174.600 0.064 0.000 1.368 202 S CA -0.953 57.279 58.200 0.053 0.000 1.154 202 S CB -0.316 62.934 63.200 0.084 0.000 1.037 202 S HN 0.703 nan 8.310 nan 0.000 0.481 203 K N 2.750 123.305 120.400 0.258 0.000 2.401 203 K HA 0.235 4.557 4.320 0.004 0.000 0.278 203 K C 0.145 176.772 176.600 0.044 0.000 1.018 203 K CA -0.091 56.332 56.287 0.227 0.000 0.981 203 K CB 0.389 33.102 32.500 0.356 0.000 0.933 203 K HN 0.607 nan 8.250 nan 0.000 0.477 204 S N 3.215 118.731 115.700 -0.307 0.000 2.681 204 S HA 0.357 4.829 4.470 0.004 0.000 0.299 204 S C -2.077 172.461 174.600 -0.103 0.000 1.113 204 S CA -1.463 56.378 58.200 -0.598 0.000 1.013 204 S CB 1.616 64.004 63.200 -1.354 0.000 1.076 204 S HN 0.490 nan 8.310 nan 0.000 0.534 205 P HA -0.048 nan 4.420 nan 0.000 0.218 205 P C 0.130 177.490 177.300 0.100 0.000 1.146 205 P CA 1.165 64.352 63.100 0.145 0.000 0.813 205 P CB 0.008 31.855 31.700 0.245 0.000 0.778 206 D N -1.424 118.980 120.400 0.007 0.000 2.587 206 D HA -0.001 4.641 4.640 0.004 0.000 0.233 206 D C 0.854 177.139 176.300 -0.026 0.000 1.213 206 D CA 0.120 54.084 54.000 -0.060 0.000 0.827 206 D CB -0.149 40.466 40.800 -0.308 0.000 1.006 206 D HN 0.135 nan 8.370 nan 0.000 0.490 207 D N 1.003 121.437 120.400 0.056 0.000 2.158 207 D HA -0.195 4.448 4.640 0.004 0.000 0.197 207 D C 2.063 178.393 176.300 0.050 0.000 0.995 207 D CA 1.398 55.467 54.000 0.114 0.000 0.846 207 D CB 0.377 41.275 40.800 0.163 0.000 0.941 207 D HN 0.175 nan 8.370 nan 0.000 0.456 208 A N -0.284 122.561 122.820 0.041 0.000 1.858 208 A HA -0.142 4.180 4.320 0.004 0.000 0.216 208 A C 2.459 180.038 177.584 -0.008 0.000 1.190 208 A CA 2.048 54.102 52.037 0.029 0.000 0.617 208 A CB -0.893 18.148 19.000 0.068 0.000 0.827 208 A HN 0.211 nan 8.150 nan 0.000 0.443 209 V N -1.640 118.252 119.914 -0.037 0.000 2.307 209 V HA -0.206 3.916 4.120 0.004 0.000 0.245 209 V C 2.297 178.338 176.094 -0.090 0.000 1.045 209 V CA 1.848 64.107 62.300 -0.069 0.000 1.024 209 V CB -1.402 30.370 31.823 -0.086 0.000 0.651 209 V HN 0.419 nan 8.190 nan 0.000 0.449 210 F N 0.982 120.858 119.950 -0.123 0.000 2.120 210 F HA -0.226 4.303 4.527 0.004 0.000 0.300 210 F C 2.708 178.232 175.800 -0.461 0.000 1.095 210 F CA 1.828 59.671 58.000 -0.262 0.000 1.249 210 F CB -0.870 37.901 39.000 -0.381 0.000 0.995 210 F HN 0.184 nan 8.300 nan 0.000 0.480 211 Q N -0.947 118.640 119.800 -0.355 0.000 2.167 211 Q HA -0.241 4.101 4.340 0.004 0.000 0.202 211 Q C 2.172 178.116 176.000 -0.094 0.000 0.970 211 Q CA 1.354 56.932 55.803 -0.375 0.000 0.855 211 Q CB -0.242 28.366 28.738 -0.217 0.000 0.911 211 Q HN 0.320 nan 8.270 nan 0.000 0.438 212 Q N 0.507 120.288 119.800 -0.030 0.000 2.137 212 Q HA -0.014 4.328 4.340 0.004 0.000 0.198 212 Q C 1.859 177.908 176.000 0.082 0.000 0.960 212 Q CA 1.021 56.840 55.803 0.028 0.000 0.847 212 Q CB -0.012 28.739 28.738 0.022 0.000 0.915 212 Q HN 0.334 nan 8.270 nan 0.000 0.448 213 L N -0.611 120.675 121.223 0.105 0.000 2.017 213 L HA -0.168 4.175 4.340 0.004 0.000 0.208 213 L C 2.263 179.348 176.870 0.357 0.000 1.073 213 L CA 1.239 56.216 54.840 0.229 0.000 0.745 213 L CB -0.685 41.541 42.059 0.278 0.000 0.894 213 L HN 0.225 nan 8.230 nan 0.000 0.432 214 A N -0.177 122.790 122.820 0.244 0.000 1.902 214 A HA -0.225 4.098 4.320 0.004 0.000 0.217 214 A C 2.188 179.910 177.584 0.230 0.000 1.181 214 A CA 1.652 53.821 52.037 0.220 0.000 0.623 214 A CB -0.713 18.383 19.000 0.160 0.000 0.818 214 A HN 0.335 nan 8.150 nan 0.000 0.443 215 L N 0.923 122.253 121.223 0.180 0.000 2.131 215 L HA -0.123 4.219 4.340 0.004 0.000 0.210 215 L C 2.664 179.645 176.870 0.185 0.000 1.092 215 L CA 2.523 57.476 54.840 0.188 0.000 0.759 215 L CB -0.607 41.533 42.059 0.135 0.000 0.903 215 L HN 0.512 nan 8.230 nan 0.000 0.435 216 S N -1.880 113.941 115.700 0.201 0.000 2.419 216 S HA -0.276 4.196 4.470 0.004 0.000 0.235 216 S C 2.023 176.753 174.600 0.218 0.000 1.019 216 S CA 1.416 59.725 58.200 0.181 0.000 0.982 216 S CB -0.924 62.395 63.200 0.198 0.000 0.789 216 S HN 0.618 nan 8.310 nan 0.000 0.490 217 Y N 2.815 123.227 120.300 0.188 0.000 2.239 217 Y HA 0.086 4.638 4.550 0.004 0.000 0.293 217 Y C 2.804 178.749 175.900 0.075 0.000 1.126 217 Y CA 1.275 59.454 58.100 0.132 0.000 1.128 217 Y CB -0.666 37.834 38.460 0.068 0.000 1.066 217 Y HN 0.409 nan 8.280 nan 0.000 0.516 218 S N 0.082 116.023 115.700 0.400 0.000 2.400 218 S HA -0.258 4.215 4.470 0.004 0.000 0.232 218 S C 2.053 176.785 174.600 0.220 0.000 1.025 218 S CA 1.599 59.994 58.200 0.326 0.000 0.993 218 S CB -0.590 62.796 63.200 0.310 0.000 0.808 218 S HN 0.479 nan 8.310 nan 0.000 0.478 219 K N 0.675 121.130 120.400 0.093 0.000 2.147 219 K HA -0.059 4.263 4.320 0.004 0.000 0.205 219 K C 1.660 178.111 176.600 -0.248 0.000 1.049 219 K CA 1.352 57.496 56.287 -0.238 0.000 0.936 219 K CB -0.018 32.336 32.500 -0.243 0.000 0.722 219 K HN 0.394 nan 8.250 nan 0.000 0.446 220 E N 0.214 120.316 120.200 -0.164 0.000 2.385 220 E HA -0.056 4.296 4.350 0.004 0.000 0.194 220 E C 0.241 176.738 176.600 -0.172 0.000 1.013 220 E CA 0.240 56.522 56.400 -0.197 0.000 0.866 220 E CB -0.060 29.489 29.700 -0.251 0.000 0.832 220 E HN 0.166 nan 8.360 nan 0.000 0.500 221 N N 1.958 120.597 118.700 -0.102 0.000 2.558 221 N HA 0.002 4.744 4.740 0.004 0.000 0.233 221 N C 0.886 176.424 175.510 0.045 0.000 1.038 221 N CA 0.016 53.047 53.050 -0.032 0.000 0.934 221 N CB 0.863 39.387 38.487 0.061 0.000 1.175 221 N HN -0.048 nan 8.380 nan 0.000 0.512 222 K N 3.315 123.722 120.400 0.012 0.000 2.032 222 K HA -0.247 4.075 4.320 0.004 0.000 0.218 222 K C 1.531 178.201 176.600 0.116 0.000 1.054 222 K CA 1.664 57.988 56.287 0.061 0.000 0.941 222 K CB 0.091 32.602 32.500 0.018 0.000 0.720 222 K HN 0.437 nan 8.250 nan 0.000 0.449 223 K N 0.302 120.748 120.400 0.076 0.000 2.148 223 K HA -0.141 4.181 4.320 0.004 0.000 0.204 223 K C 2.251 178.919 176.600 0.114 0.000 1.050 223 K CA 1.444 57.779 56.287 0.081 0.000 0.942 223 K CB -0.080 32.447 32.500 0.046 0.000 0.724 223 K HN 0.268 nan 8.250 nan 0.000 0.446 224 M N -0.309 119.374 119.600 0.138 0.000 2.132 224 M HA -0.186 4.297 4.480 0.004 0.000 0.263 224 M C 1.855 178.262 176.300 0.178 0.000 1.065 224 M CA 1.507 56.900 55.300 0.155 0.000 1.122 224 M CB -0.200 32.507 32.600 0.178 0.000 1.365 224 M HN 0.204 nan 8.290 nan 0.000 0.411 225 Y N 1.163 121.511 120.300 0.080 0.000 2.256 225 Y HA -0.273 4.279 4.550 0.004 0.000 0.288 225 Y C 2.191 178.145 175.900 0.090 0.000 1.155 225 Y CA 1.754 59.911 58.100 0.094 0.000 1.203 225 Y CB -0.368 38.144 38.460 0.086 0.000 0.980 225 Y HN 0.332 nan 8.280 nan 0.000 0.530 226 Q N 0.081 119.937 119.800 0.094 0.000 2.291 226 Q HA 0.030 4.372 4.340 0.004 0.000 0.206 226 Q C 2.019 178.015 176.000 -0.007 0.000 0.976 226 Q CA 1.291 57.110 55.803 0.027 0.000 0.875 226 Q CB -0.669 28.116 28.738 0.078 0.000 0.927 226 Q HN 0.651 nan 8.270 nan 0.000 0.450 227 G N -1.604 107.187 108.800 -0.015 0.000 2.199 227 G HA2 -0.236 3.726 3.960 0.004 0.000 0.254 227 G HA3 -0.236 3.726 3.960 0.004 0.000 0.254 227 G C 0.225 175.148 174.900 0.039 0.000 0.982 227 G CA 0.409 45.472 45.100 -0.061 0.000 0.632 227 G HN 0.257 nan 8.290 nan 0.000 0.529 228 S N 1.632 117.388 115.700 0.094 0.000 2.528 228 S HA 0.527 5.000 4.470 0.004 0.000 0.303 228 S C -0.782 173.868 174.600 0.083 0.000 1.123 228 S CA -0.595 57.656 58.200 0.084 0.000 1.138 228 S CB 2.023 65.267 63.200 0.074 0.000 0.984 228 S HN 0.160 nan 8.310 nan 0.000 0.474 229 P HA -0.059 nan 4.420 nan 0.000 0.213 229 P C 0.113 177.481 177.300 0.115 0.000 1.170 229 P CA 0.937 64.130 63.100 0.154 0.000 0.902 229 P CB 0.073 31.917 31.700 0.240 0.000 0.789 230 c N -3.249 115.404 118.600 0.089 0.000 3.277 230 c HA 0.346 4.919 4.570 0.004 0.000 0.352 230 c C 1.377 175.467 174.090 0.001 0.000 0.998 230 c CA -1.228 55.116 56.329 0.024 0.000 1.303 230 c CB -0.417 42.076 42.510 -0.029 0.000 1.698 230 c HN 0.307 nan 8.230 nan 0.000 0.574 231 K N 0.080 120.482 120.400 0.004 0.000 2.228 231 K HA -0.200 4.122 4.320 0.004 0.000 0.205 231 K C 0.827 177.416 176.600 -0.018 0.000 1.045 231 K CA 2.343 58.627 56.287 -0.005 0.000 0.931 231 K CB 0.015 32.508 32.500 -0.011 0.000 0.727 231 K HN 0.664 nan 8.250 nan 0.000 0.458 232 D N 0.047 120.424 120.400 -0.038 0.000 2.338 232 D HA 0.001 4.643 4.640 0.004 0.000 0.208 232 D C 1.722 177.972 176.300 -0.084 0.000 0.997 232 D CA 0.282 54.253 54.000 -0.048 0.000 0.880 232 D CB 0.174 40.948 40.800 -0.044 0.000 0.980 232 D HN 0.130 nan 8.370 nan 0.000 0.509 233 L N -0.375 120.749 121.223 -0.165 0.000 2.071 233 L HA 0.054 4.397 4.340 0.004 0.000 0.201 233 L C 0.157 176.820 176.870 -0.344 0.000 1.076 233 L CA 1.415 56.041 54.840 -0.357 0.000 0.755 233 L CB -0.221 41.476 42.059 -0.604 0.000 0.915 233 L HN -0.060 nan 8.230 nan 0.000 0.445 234 Y N 0.529 120.860 120.300 0.052 0.000 2.837 234 Y HA 0.318 4.871 4.550 0.005 0.000 0.356 234 Y C -1.537 174.379 175.900 0.026 0.000 1.035 234 Y CA -1.952 56.182 58.100 0.057 0.000 1.165 234 Y CB 0.344 38.868 38.460 0.106 0.000 1.147 234 Y HN 0.176 nan 8.280 nan 0.000 0.628 235 P HA -0.172 nan 4.420 nan 0.000 0.225 235 P C 1.442 178.764 177.300 0.038 0.000 1.148 235 P CA 1.353 64.484 63.100 0.051 0.000 0.779 235 P CB 0.415 32.132 31.700 0.028 0.000 0.780 236 T N -0.906 113.688 114.554 0.067 0.000 3.088 236 T HA 0.015 4.367 4.350 0.004 0.000 0.259 236 T C 0.604 175.291 174.700 -0.021 0.000 1.122 236 T CA 0.231 62.351 62.100 0.033 0.000 1.095 236 T CB -0.396 68.506 68.868 0.056 0.000 0.930 236 T HN 0.200 nan 8.240 nan 0.000 0.508 237 E N 1.409 121.582 120.200 -0.044 0.000 2.223 237 E HA 0.245 4.597 4.350 0.004 0.000 0.282 237 E C -1.452 174.908 176.600 -0.400 0.000 1.046 237 E CA -0.315 55.897 56.400 -0.314 0.000 0.857 237 E CB 0.683 30.247 29.700 -0.228 0.000 1.055 237 E HN 0.300 nan 8.360 nan 0.000 0.409 238 Y N 4.259 124.078 120.300 -0.800 0.000 2.332 238 Y HA 0.310 4.862 4.550 0.004 0.000 0.325 238 Y C -1.948 173.533 175.900 -0.699 0.000 1.054 238 Y CA -1.428 56.321 58.100 -0.585 0.000 1.119 238 Y CB 0.610 38.890 38.460 -0.300 0.000 1.168 238 Y HN 0.388 nan 8.280 nan 0.000 0.439 239 F N 7.969 127.495 119.950 -0.706 0.000 2.366 239 F HA 0.480 5.009 4.527 0.004 0.000 0.366 239 F C -2.261 173.068 175.800 -0.785 0.000 1.096 239 F CA -2.441 55.175 58.000 -0.640 0.000 1.060 239 F CB 1.430 40.178 39.000 -0.419 0.000 1.282 239 F HN 0.391 nan 8.300 nan 0.000 0.450 240 P HA -0.030 nan 4.420 nan 0.000 0.260 240 P C -0.452 176.579 177.300 -0.448 0.000 1.185 240 P CA 0.911 63.600 63.100 -0.685 0.000 0.763 240 P CB -0.071 31.379 31.700 -0.417 0.000 0.776 241 H N 1.908 120.785 119.070 -0.322 0.000 2.958 241 H HA -0.197 4.361 4.556 0.004 0.000 0.274 241 H C 1.195 176.447 175.328 -0.126 0.000 1.184 241 H CA 0.834 56.629 56.048 -0.421 0.000 1.143 241 H CB -2.104 27.542 29.762 -0.194 0.000 1.297 241 H HN 0.829 nan 8.280 nan 0.000 0.356 242 G N -0.042 108.736 108.800 -0.037 0.000 2.160 242 G HA2 -0.300 3.662 3.960 0.004 0.000 0.251 242 G HA3 -0.300 3.662 3.960 0.004 0.000 0.251 242 G C 0.334 175.245 174.900 0.019 0.000 1.008 242 G CA 0.602 45.734 45.100 0.053 0.000 0.724 242 G HN 0.983 nan 8.290 nan 0.000 0.514 243 I N -3.683 116.893 120.570 0.011 0.000 3.042 243 I HA 0.977 5.149 4.170 0.004 0.000 0.310 243 I C -0.528 175.537 176.117 -0.087 0.000 1.117 243 I CA -0.772 60.533 61.300 0.009 0.000 1.003 243 I CB 2.662 40.787 38.000 0.208 0.000 1.228 243 I HN 0.216 nan 8.210 nan 0.000 0.443 244 T N 2.093 116.529 114.554 -0.196 0.000 3.047 244 T HA 0.208 4.561 4.350 0.004 0.000 0.340 244 T C -1.446 172.787 174.700 -0.779 0.000 1.421 244 T CA -0.714 61.172 62.100 -0.358 0.000 1.090 244 T CB 1.456 69.977 68.868 -0.577 0.000 1.292 244 T HN 0.937 nan 8.240 nan 0.000 0.480 245 N N 2.323 120.496 118.700 -0.879 0.000 2.513 245 N HA 0.170 4.913 4.740 0.004 0.000 0.268 245 N C 1.481 176.583 175.510 -0.680 0.000 1.180 245 N CA 0.689 52.987 53.050 -1.254 0.000 0.948 245 N CB 1.379 39.122 38.487 -1.241 0.000 1.083 245 N HN 0.825 nan 8.380 nan 0.000 0.455 246 G N 3.293 111.722 108.800 -0.617 0.000 2.545 246 G HA2 -0.318 3.645 3.960 0.004 0.000 0.217 246 G HA3 -0.318 3.645 3.960 0.004 0.000 0.217 246 G C 1.409 176.126 174.900 -0.306 0.000 1.218 246 G CA 1.388 46.255 45.100 -0.388 0.000 0.787 246 G HN 0.787 nan 8.290 nan 0.000 0.571 247 A N 0.024 122.676 122.820 -0.280 0.000 1.927 247 A HA -0.223 4.100 4.320 0.004 0.000 0.220 247 A C 2.333 179.853 177.584 -0.107 0.000 1.185 247 A CA 2.354 54.281 52.037 -0.184 0.000 0.639 247 A CB -0.618 18.300 19.000 -0.137 0.000 0.820 247 A HN 0.525 nan 8.150 nan 0.000 0.451 248 Q N -2.012 117.717 119.800 -0.119 0.000 2.124 248 Q HA -0.215 4.127 4.340 0.004 0.000 0.202 248 Q C 1.912 178.013 176.000 0.169 0.000 0.977 248 Q CA 1.666 57.484 55.803 0.025 0.000 0.850 248 Q CB -0.243 28.519 28.738 0.041 0.000 0.901 248 Q HN 0.862 nan 8.270 nan 0.000 0.429 249 W N 0.843 122.092 121.300 -0.084 0.000 2.354 249 W HA -0.162 4.501 4.660 0.005 0.000 0.315 249 W C -0.167 176.443 176.519 0.152 0.000 1.206 249 W CA 1.776 59.149 57.345 0.047 0.000 1.290 249 W CB -0.069 29.338 29.460 -0.088 0.000 1.152 249 W HN 0.221 nan 8.180 nan 0.000 0.489 250 Y N -2.503 117.773 120.300 -0.041 0.000 2.598 250 Y HA 0.250 4.802 4.550 0.003 0.000 0.333 250 Y C -0.989 174.793 175.900 -0.197 0.000 1.196 250 Y CA -1.919 56.073 58.100 -0.180 0.000 1.145 250 Y CB -0.566 37.695 38.460 -0.332 0.000 1.349 250 Y HN -0.072 nan 8.280 nan 0.000 0.469 251 N N 1.118 119.821 118.700 0.005 0.000 2.447 251 N HA 0.452 5.194 4.740 0.004 0.000 0.263 251 N C -1.529 173.934 175.510 -0.078 0.000 1.226 251 N CA 0.140 53.146 53.050 -0.072 0.000 0.906 251 N CB 0.845 39.297 38.487 -0.059 0.000 1.060 251 N HN 0.641 nan 8.380 nan 0.000 0.468 252 V N 6.332 126.158 119.914 -0.147 0.000 2.462 252 V HA 0.441 4.563 4.120 0.004 0.000 0.288 252 V C -2.264 173.781 176.094 -0.081 0.000 1.020 252 V CA -1.145 61.075 62.300 -0.132 0.000 0.857 252 V CB 1.667 33.356 31.823 -0.223 0.000 1.013 252 V HN 0.734 nan 8.190 nan 0.000 0.431 253 P HA 0.479 nan 4.420 nan 0.000 0.293 253 P C 0.534 177.886 177.300 0.086 0.000 1.291 253 P CA -0.002 63.103 63.100 0.009 0.000 0.867 253 P CB 2.098 33.740 31.700 -0.096 0.000 1.074 254 G N 1.108 110.013 108.800 0.176 0.000 2.132 254 G HA2 -0.140 3.822 3.960 0.004 0.000 0.234 254 G HA3 -0.140 3.822 3.960 0.004 0.000 0.234 254 G C 0.487 175.515 174.900 0.213 0.000 0.989 254 G CA -0.205 45.035 45.100 0.232 0.000 0.676 254 G HN 0.874 nan 8.290 nan 0.000 0.522 255 G N -0.938 107.920 108.800 0.097 0.000 2.569 255 G HA2 0.498 4.460 3.960 0.004 0.000 0.249 255 G HA3 0.498 4.460 3.960 0.004 0.000 0.249 255 G C 1.020 175.796 174.900 -0.207 0.000 1.216 255 G CA 0.332 45.418 45.100 -0.024 0.000 0.845 255 G HN 0.679 nan 8.290 nan 0.000 0.568 256 M N 0.462 119.746 119.600 -0.527 0.000 2.288 256 M HA -0.041 4.441 4.480 0.004 0.000 0.266 256 M C 2.404 178.471 176.300 -0.388 0.000 1.072 256 M CA 1.268 55.915 55.300 -1.087 0.000 1.132 256 M CB -0.154 31.815 32.600 -1.050 0.000 1.386 256 M HN 0.799 nan 8.290 nan 0.000 0.432 257 Q N 0.449 120.118 119.800 -0.218 0.000 2.030 257 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 257 Q C 1.056 177.038 176.000 -0.031 0.000 0.986 257 Q CA 2.412 58.145 55.803 -0.116 0.000 0.843 257 Q CB -0.111 28.535 28.738 -0.153 0.000 0.904 257 Q HN 0.513 nan 8.270 nan 0.000 0.420 258 D N -0.632 119.771 120.400 0.004 0.000 2.183 258 D HA -0.118 4.524 4.640 0.004 0.000 0.203 258 D C 1.231 177.631 176.300 0.165 0.000 0.969 258 D CA 0.660 54.726 54.000 0.109 0.000 0.842 258 D CB -0.513 40.362 40.800 0.125 0.000 0.957 258 D HN 0.425 nan 8.370 nan 0.000 0.484 259 W N 2.180 123.474 121.300 -0.011 0.000 2.325 259 W HA -0.169 4.493 4.660 0.003 0.000 0.299 259 W C 2.016 178.584 176.519 0.082 0.000 1.215 259 W CA 1.328 58.703 57.345 0.050 0.000 1.244 259 W CB -0.253 29.254 29.460 0.078 0.000 1.140 259 W HN -0.090 nan 8.180 nan 0.000 0.523 260 N N -0.742 118.093 118.700 0.225 0.000 2.018 260 N HA -0.311 4.431 4.740 0.004 0.000 0.196 260 N C 1.656 177.222 175.510 0.093 0.000 1.043 260 N CA 2.131 55.270 53.050 0.149 0.000 0.856 260 N CB -1.232 37.350 38.487 0.158 0.000 1.042 260 N HN 0.258 nan 8.380 nan 0.000 0.423 261 Y N 1.825 122.146 120.300 0.036 0.000 2.165 261 Y HA -0.086 4.466 4.550 0.003 0.000 0.286 261 Y C 2.256 178.213 175.900 0.094 0.000 1.155 261 Y CA 1.392 59.532 58.100 0.066 0.000 1.164 261 Y CB -0.372 38.071 38.460 -0.027 0.000 0.978 261 Y HN 0.041 nan 8.280 nan 0.000 0.513 262 L N -0.405 120.843 121.223 0.042 0.000 2.418 262 L HA -0.066 4.277 4.340 0.004 0.000 0.218 262 L C 0.713 177.411 176.870 -0.287 0.000 1.125 262 L CA 1.070 55.850 54.840 -0.100 0.000 0.835 262 L CB -0.285 41.725 42.059 -0.082 0.000 0.953 262 L HN 0.210 nan 8.230 nan 0.000 0.454 263 N N -1.451 116.950 118.700 -0.499 0.000 2.159 263 N HA 0.039 4.782 4.740 0.004 0.000 0.217 263 N C 0.140 175.404 175.510 -0.410 0.000 1.223 263 N CA 0.198 52.872 53.050 -0.627 0.000 0.896 263 N CB 1.048 38.720 38.487 -1.358 0.000 1.064 263 N HN 0.258 nan 8.380 nan 0.000 0.518 264 T N -4.024 110.386 114.554 -0.241 0.000 2.645 264 T HA 0.291 4.644 4.350 0.004 0.000 0.300 264 T C -0.297 174.406 174.700 0.005 0.000 1.210 264 T CA -0.742 61.303 62.100 -0.092 0.000 1.034 264 T CB 0.904 69.755 68.868 -0.029 0.000 1.537 264 T HN -0.252 nan 8.240 nan 0.000 0.492 265 N N -0.615 118.116 118.700 0.052 0.000 2.412 265 N HA 0.116 4.859 4.740 0.004 0.000 0.184 265 N C 0.520 176.173 175.510 0.238 0.000 1.101 265 N CA 0.045 53.168 53.050 0.122 0.000 0.881 265 N CB -0.229 38.301 38.487 0.071 0.000 0.969 265 N HN 0.623 nan 8.380 nan 0.000 0.459 266 C N 1.320 120.751 119.300 0.218 0.000 2.637 266 C HA 0.259 4.721 4.460 0.004 0.000 0.418 266 C C 0.219 175.545 174.990 0.561 0.000 1.319 266 C CA -0.481 58.692 59.018 0.259 0.000 1.949 266 C CB -1.494 26.326 27.740 0.133 0.000 2.639 266 C HN 0.231 nan 8.230 nan 0.000 0.594 267 F N 4.648 124.701 119.950 0.173 0.000 2.361 267 F HA 0.334 4.864 4.527 0.005 0.000 0.364 267 F C 0.414 176.384 175.800 0.284 0.000 1.120 267 F CA -0.408 57.778 58.000 0.310 0.000 1.102 267 F CB 0.671 39.727 39.000 0.094 0.000 1.183 267 F HN 0.658 nan 8.300 nan 0.000 0.476 268 E N 3.289 123.735 120.200 0.409 0.000 2.195 268 E HA 0.591 4.944 4.350 0.004 0.000 0.271 268 E C -1.629 175.054 176.600 0.139 0.000 0.923 268 E CA -0.666 55.862 56.400 0.214 0.000 0.790 268 E CB 2.295 32.032 29.700 0.062 0.000 1.155 268 E HN 0.375 nan 8.360 nan 0.000 0.402 269 V N 2.674 122.664 119.914 0.127 0.000 2.815 269 V HA 0.432 4.554 4.120 0.004 0.000 0.314 269 V C -0.615 175.430 176.094 -0.082 0.000 1.064 269 V CA -0.513 61.799 62.300 0.020 0.000 0.952 269 V CB 2.481 34.377 31.823 0.122 0.000 1.020 269 V HN 0.827 nan 8.190 nan 0.000 0.439 270 T N 5.377 119.851 114.554 -0.135 0.000 2.770 270 T HA 0.617 4.969 4.350 0.004 0.000 0.283 270 T C -0.423 174.175 174.700 -0.170 0.000 0.988 270 T CA -0.038 61.980 62.100 -0.137 0.000 0.957 270 T CB 0.571 69.320 68.868 -0.199 0.000 0.930 270 T HN 0.361 nan 8.240 nan 0.000 0.443 271 I N 2.972 123.443 120.570 -0.165 0.000 2.354 271 I HA 0.309 4.482 4.170 0.004 0.000 0.292 271 I C 0.257 176.320 176.117 -0.090 0.000 0.989 271 I CA -0.829 60.322 61.300 -0.249 0.000 1.188 271 I CB 1.386 39.077 38.000 -0.516 0.000 1.342 271 I HN 0.393 nan 8.210 nan 0.000 0.457 272 E N 7.141 127.301 120.200 -0.067 0.000 2.081 272 E HA 0.242 4.594 4.350 0.004 0.000 0.276 272 E C 0.401 177.038 176.600 0.062 0.000 0.950 272 E CA -0.300 56.131 56.400 0.052 0.000 0.776 272 E CB 1.891 31.634 29.700 0.072 0.000 1.094 272 E HN 0.608 nan 8.360 nan 0.000 0.402 273 L N 1.537 122.818 121.223 0.095 0.000 2.599 273 L HA 0.188 4.531 4.340 0.004 0.000 0.230 273 L C 0.961 177.983 176.870 0.253 0.000 1.141 273 L CA 0.127 55.057 54.840 0.151 0.000 0.877 273 L CB 0.064 42.186 42.059 0.106 0.000 1.009 273 L HN 0.555 nan 8.230 nan 0.000 0.447 274 G N -2.905 106.036 108.800 0.234 0.000 2.352 274 G HA2 -0.002 3.961 3.960 0.004 0.000 0.303 274 G HA3 -0.002 3.961 3.960 0.004 0.000 0.303 274 G C -0.115 174.942 174.900 0.261 0.000 1.593 274 G CA -0.625 44.652 45.100 0.294 0.000 0.963 274 G HN -0.169 nan 8.290 nan 0.000 0.685 275 c N -0.105 118.647 118.600 0.254 0.000 2.422 275 c HA 0.082 4.654 4.570 0.004 0.000 0.279 275 c C 1.810 176.035 174.090 0.225 0.000 1.305 275 c CA 0.858 57.345 56.329 0.264 0.000 1.757 275 c CB -0.799 41.811 42.510 0.167 0.000 1.962 275 c HN 0.556 nan 8.230 nan 0.000 0.499 276 V N 2.500 122.537 119.914 0.205 0.000 2.370 276 V HA 0.040 4.163 4.120 0.004 0.000 0.257 276 V C 1.119 177.309 176.094 0.160 0.000 1.064 276 V CA 0.234 62.641 62.300 0.179 0.000 0.975 276 V CB 0.359 32.300 31.823 0.197 0.000 1.067 276 V HN 0.500 nan 8.190 nan 0.000 0.485 277 K N 3.485 123.980 120.400 0.158 0.000 2.020 277 K HA -0.157 4.165 4.320 0.004 0.000 0.212 277 K C 0.608 177.283 176.600 0.125 0.000 1.050 277 K CA 1.819 58.185 56.287 0.131 0.000 0.929 277 K CB 0.060 32.642 32.500 0.138 0.000 0.714 277 K HN 0.702 nan 8.250 nan 0.000 0.443 278 Y N 2.017 122.327 120.300 0.018 0.000 2.658 278 Y HA 0.207 4.759 4.550 0.004 0.000 0.362 278 Y C -2.483 173.441 175.900 0.041 0.000 1.017 278 Y CA -3.042 55.051 58.100 -0.012 0.000 1.134 278 Y CB 0.934 39.347 38.460 -0.077 0.000 1.144 278 Y HN 0.000 nan 8.280 nan 0.000 0.655 279 P HA 0.010 nan 4.420 nan 0.000 0.271 279 P C -0.956 176.572 177.300 0.380 0.000 1.233 279 P CA -0.088 63.188 63.100 0.294 0.000 0.789 279 P CB 1.410 33.284 31.700 0.290 0.000 0.951 280 K N 0.663 121.217 120.400 0.257 0.000 2.326 280 K HA 0.211 4.533 4.320 0.004 0.000 0.275 280 K C 1.625 178.357 176.600 0.220 0.000 1.018 280 K CA -0.124 56.310 56.287 0.245 0.000 0.962 280 K CB 0.178 32.754 32.500 0.126 0.000 0.953 280 K HN 0.379 nan 8.250 nan 0.000 0.475 281 A N 3.058 125.973 122.820 0.158 0.000 1.997 281 A HA -0.270 4.052 4.320 0.004 0.000 0.221 281 A C 1.911 179.473 177.584 -0.036 0.000 1.172 281 A CA 2.171 54.116 52.037 -0.154 0.000 0.645 281 A CB -0.716 18.223 19.000 -0.102 0.000 0.813 281 A HN 0.962 nan 8.150 nan 0.000 0.454 282 E N -0.728 119.490 120.200 0.031 0.000 2.333 282 E HA -0.195 4.158 4.350 0.004 0.000 0.198 282 E C 1.037 177.651 176.600 0.022 0.000 1.007 282 E CA 1.195 57.611 56.400 0.026 0.000 0.845 282 E CB -0.141 29.580 29.700 0.034 0.000 0.766 282 E HN 0.600 nan 8.360 nan 0.000 0.507 283 E N 0.831 121.073 120.200 0.070 0.000 2.340 283 E HA 0.060 4.413 4.350 0.004 0.000 0.194 283 E C 2.243 178.938 176.600 0.159 0.000 0.996 283 E CA 0.047 56.514 56.400 0.113 0.000 0.869 283 E CB -0.025 29.821 29.700 0.243 0.000 0.835 283 E HN 0.373 nan 8.360 nan 0.000 0.493 284 L N 1.934 123.226 121.223 0.115 0.000 2.051 284 L HA -0.195 4.148 4.340 0.004 0.000 0.214 284 L C -0.287 176.513 176.870 -0.118 0.000 1.076 284 L CA 1.837 56.735 54.840 0.098 0.000 0.758 284 L CB -1.923 40.149 42.059 0.023 0.000 0.890 284 L HN 0.147 nan 8.230 nan 0.000 0.433 285 P HA -0.205 nan 4.420 nan 0.000 0.218 285 P C 1.404 178.484 177.300 -0.367 0.000 1.149 285 P CA 1.503 63.966 63.100 -1.061 0.000 0.817 285 P CB -0.019 31.133 31.700 -0.913 0.000 0.785 286 K N -0.740 119.543 120.400 -0.195 0.000 2.097 286 K HA -0.148 4.175 4.320 0.004 0.000 0.205 286 K C 2.246 178.761 176.600 -0.141 0.000 1.050 286 K CA 1.122 57.309 56.287 -0.168 0.000 0.938 286 K CB -0.456 31.911 32.500 -0.222 0.000 0.718 286 K HN -0.001 nan 8.250 nan 0.000 0.442 287 Y N -0.178 120.114 120.300 -0.012 0.000 2.224 287 Y HA -0.265 4.288 4.550 0.004 0.000 0.289 287 Y C 2.157 178.113 175.900 0.093 0.000 1.146 287 Y CA 1.595 59.723 58.100 0.046 0.000 1.182 287 Y CB -0.353 38.154 38.460 0.077 0.000 0.983 287 Y HN 0.337 nan 8.280 nan 0.000 0.524 288 W N 1.325 122.677 121.300 0.086 0.000 2.379 288 W HA -0.229 4.434 4.660 0.004 0.000 0.307 288 W C 1.909 178.436 176.519 0.015 0.000 1.200 288 W CA 1.888 59.286 57.345 0.087 0.000 1.297 288 W CB -0.183 29.413 29.460 0.228 0.000 1.140 288 W HN 0.147 nan 8.180 nan 0.000 0.507 289 E N 0.820 120.974 120.200 -0.076 0.000 2.118 289 E HA -0.269 4.083 4.350 0.004 0.000 0.195 289 E C 2.154 178.606 176.600 -0.247 0.000 0.992 289 E CA 2.068 58.342 56.400 -0.210 0.000 0.804 289 E CB -0.648 29.004 29.700 -0.080 0.000 0.741 289 E HN 0.437 nan 8.360 nan 0.000 0.458 290 Q N -0.785 118.914 119.800 -0.168 0.000 2.378 290 Q HA 0.081 4.423 4.340 0.004 0.000 0.205 290 Q C 1.123 177.023 176.000 -0.166 0.000 0.954 290 Q CA 0.721 56.437 55.803 -0.145 0.000 0.901 290 Q CB 0.256 28.931 28.738 -0.104 0.000 0.981 290 Q HN 0.276 nan 8.270 nan 0.000 0.483 291 N N -0.054 118.521 118.700 -0.208 0.000 2.210 291 N HA 0.031 4.773 4.740 0.004 0.000 0.203 291 N C 1.308 176.552 175.510 -0.443 0.000 1.175 291 N CA 0.004 52.915 53.050 -0.232 0.000 0.894 291 N CB 0.413 38.902 38.487 0.004 0.000 1.041 291 N HN 0.149 nan 8.380 nan 0.000 0.506 292 R N 1.968 122.016 120.500 -0.752 0.000 2.122 292 R HA -0.177 4.165 4.340 0.004 0.000 0.236 292 R C 2.164 178.110 176.300 -0.590 0.000 1.129 292 R CA 1.899 57.372 56.100 -1.046 0.000 0.925 292 R CB -0.124 29.291 30.300 -1.475 0.000 0.850 292 R HN -0.113 nan 8.270 nan 0.000 0.431 293 R N 0.755 120.979 120.500 -0.461 0.000 2.103 293 R HA -0.063 4.279 4.340 0.004 0.000 0.242 293 R C 2.170 178.288 176.300 -0.304 0.000 1.142 293 R CA 2.343 58.256 56.100 -0.311 0.000 0.960 293 R CB -0.765 29.386 30.300 -0.248 0.000 0.858 293 R HN 0.399 nan 8.270 nan 0.000 0.439 294 S N 0.614 116.046 115.700 -0.447 0.000 2.343 294 S HA -0.096 4.377 4.470 0.004 0.000 0.219 294 S C 1.745 176.089 174.600 -0.426 0.000 1.033 294 S CA 1.191 58.960 58.200 -0.718 0.000 1.014 294 S CB -0.350 61.917 63.200 -1.555 0.000 0.915 294 S HN 0.162 nan 8.310 nan 0.000 0.435 295 L N 0.964 122.049 121.223 -0.230 0.000 2.043 295 L HA -0.087 4.255 4.340 0.004 0.000 0.212 295 L C 2.232 179.248 176.870 0.244 0.000 1.075 295 L CA 1.465 56.423 54.840 0.197 0.000 0.752 295 L CB -1.627 40.465 42.059 0.055 0.000 0.891 295 L HN 0.275 nan 8.230 nan 0.000 0.432 296 L N -0.848 120.389 121.223 0.024 0.000 2.005 296 L HA -0.145 4.197 4.340 0.004 0.000 0.207 296 L C 2.669 179.550 176.870 0.018 0.000 1.072 296 L CA 1.467 56.320 54.840 0.021 0.000 0.744 296 L CB -1.113 40.917 42.059 -0.048 0.000 0.895 296 L HN 0.296 nan 8.230 nan 0.000 0.433 297 Q N -1.564 118.236 119.800 -0.001 0.000 2.170 297 Q HA -0.200 4.142 4.340 0.004 0.000 0.203 297 Q C 2.227 178.269 176.000 0.071 0.000 0.976 297 Q CA 1.307 57.116 55.803 0.009 0.000 0.858 297 Q CB -0.569 28.157 28.738 -0.020 0.000 0.907 297 Q HN 0.421 nan 8.270 nan 0.000 0.433 298 F N 1.160 121.139 119.950 0.049 0.000 2.102 298 F HA -0.151 4.379 4.527 0.004 0.000 0.298 298 F C 2.053 177.828 175.800 -0.041 0.000 1.105 298 F CA 0.972 59.054 58.000 0.136 0.000 1.239 298 F CB -0.305 38.944 39.000 0.415 0.000 0.991 298 F HN -0.043 nan 8.300 nan 0.000 0.474 299 I N 0.425 120.846 120.570 -0.249 0.000 2.248 299 I HA -0.371 3.801 4.170 0.004 0.000 0.248 299 I C 2.198 177.953 176.117 -0.604 0.000 1.107 299 I CA 1.643 62.419 61.300 -0.872 0.000 1.373 299 I CB -0.611 36.934 38.000 -0.757 0.000 1.055 299 I HN 0.156 nan 8.210 nan 0.000 0.418 300 K N 0.299 120.516 120.400 -0.305 0.000 2.209 300 K HA -0.177 4.146 4.320 0.004 0.000 0.204 300 K C 2.034 178.512 176.600 -0.202 0.000 1.048 300 K CA 0.827 57.012 56.287 -0.169 0.000 0.940 300 K CB -0.148 32.317 32.500 -0.059 0.000 0.729 300 K HN 0.313 nan 8.250 nan 0.000 0.451 301 Q N 0.602 120.239 119.800 -0.273 0.000 2.297 301 Q HA -0.122 4.221 4.340 0.004 0.000 0.208 301 Q C 2.058 177.893 176.000 -0.276 0.000 0.981 301 Q CA 0.804 56.460 55.803 -0.245 0.000 0.876 301 Q CB -0.403 28.146 28.738 -0.315 0.000 0.921 301 Q HN 0.173 nan 8.270 nan 0.000 0.446 302 V N 0.916 120.592 119.914 -0.396 0.000 2.913 302 V HA -0.178 3.945 4.120 0.004 0.000 0.260 302 V C 1.220 177.055 176.094 -0.432 0.000 1.098 302 V CA 1.348 63.400 62.300 -0.413 0.000 1.121 302 V CB -0.416 31.127 31.823 -0.466 0.000 0.714 302 V HN 0.376 nan 8.190 nan 0.000 0.487 303 H N 0.058 119.025 119.070 -0.172 0.000 2.529 303 H HA 0.334 4.892 4.556 0.004 0.000 0.277 303 H C 0.933 176.216 175.328 -0.075 0.000 1.004 303 H CA -0.070 55.884 56.048 -0.156 0.000 1.167 303 H CB 0.137 29.800 29.762 -0.165 0.000 1.445 303 H HN 0.454 nan 8.280 nan 0.000 0.554 304 R N -0.306 120.205 120.500 0.018 0.000 2.596 304 R HA 0.450 4.792 4.340 0.004 0.000 0.267 304 R C 0.760 177.088 176.300 0.047 0.000 1.026 304 R CA 0.179 56.304 56.100 0.041 0.000 1.087 304 R CB 1.564 31.868 30.300 0.005 0.000 1.132 304 R HN 0.341 nan 8.270 nan 0.000 0.531 305 G N 0.922 109.759 108.800 0.061 0.000 2.578 305 G HA2 -0.222 3.740 3.960 0.004 0.000 0.232 305 G HA3 -0.222 3.740 3.960 0.004 0.000 0.232 305 G C -0.580 174.381 174.900 0.103 0.000 1.176 305 G CA -0.588 44.535 45.100 0.038 0.000 0.968 305 G HN 0.481 nan 8.290 nan 0.000 0.583 306 I N 1.228 121.861 120.570 0.105 0.000 2.689 306 I HA 0.734 4.907 4.170 0.004 0.000 0.299 306 I C -0.215 175.976 176.117 0.125 0.000 1.059 306 I CA -0.713 60.663 61.300 0.126 0.000 1.055 306 I CB 2.184 40.258 38.000 0.123 0.000 1.243 306 I HN 0.975 nan 8.210 nan 0.000 0.425 307 W N 3.819 124.945 121.300 -0.290 0.000 3.066 307 W HA 0.804 5.466 4.660 0.004 0.000 0.330 307 W C -0.692 175.342 176.519 -0.808 0.000 1.253 307 W CA -0.854 55.996 57.345 -0.825 0.000 1.187 307 W CB 0.740 29.889 29.460 -0.518 0.000 1.434 307 W HN 0.805 nan 8.180 nan 0.000 0.572 308 G N 0.488 108.528 108.800 -1.267 0.000 2.404 308 G HA2 0.466 4.428 3.960 0.004 0.000 0.253 308 G HA3 0.466 4.428 3.960 0.004 0.000 0.253 308 G C -2.573 171.934 174.900 -0.656 0.000 1.253 308 G CA -0.903 43.716 45.100 -0.801 0.000 0.917 308 G HN 0.500 nan 8.290 nan 0.000 0.480 309 F N -0.724 119.236 119.950 0.018 0.000 2.588 309 F HA 0.685 5.215 4.527 0.004 0.000 0.314 309 F C 0.013 175.922 175.800 0.181 0.000 1.069 309 F CA -0.959 57.103 58.000 0.103 0.000 0.931 309 F CB 2.624 41.635 39.000 0.018 0.000 1.260 309 F HN 0.271 nan 8.300 nan 0.000 0.465 310 V N 4.293 124.381 119.914 0.291 0.000 2.293 310 V HA 0.399 4.521 4.120 0.004 0.000 0.275 310 V C -0.201 175.940 176.094 0.077 0.000 1.021 310 V CA -0.466 61.916 62.300 0.137 0.000 0.815 310 V CB 0.657 32.456 31.823 -0.039 0.000 1.025 310 V HN 0.517 nan 8.190 nan 0.000 0.448 311 L N 2.795 124.067 121.223 0.082 0.000 2.387 311 L HA 0.634 4.977 4.340 0.004 0.000 0.266 311 L C 0.060 176.938 176.870 0.013 0.000 1.059 311 L CA -0.679 54.183 54.840 0.036 0.000 0.801 311 L CB 1.169 43.247 42.059 0.032 0.000 1.223 311 L HN 0.416 nan 8.230 nan 0.000 0.456 312 D N 0.266 120.690 120.400 0.040 0.000 2.274 312 D HA 0.315 4.958 4.640 0.004 0.000 0.239 312 D C 0.638 177.012 176.300 0.123 0.000 1.104 312 D CA -0.231 53.858 54.000 0.150 0.000 0.840 312 D CB 2.082 43.006 40.800 0.207 0.000 1.100 312 D HN 0.584 nan 8.370 nan 0.000 0.477 313 A N 3.245 126.147 122.820 0.136 0.000 1.948 313 A HA -0.225 4.097 4.320 0.004 0.000 0.220 313 A C 2.011 179.627 177.584 0.054 0.000 1.177 313 A CA 2.661 54.745 52.037 0.078 0.000 0.636 313 A CB -0.882 18.161 19.000 0.073 0.000 0.815 313 A HN 0.718 nan 8.150 nan 0.000 0.449 314 T N -2.679 111.913 114.554 0.063 0.000 2.706 314 T HA -0.106 4.246 4.350 0.004 0.000 0.255 314 T C 1.537 176.257 174.700 0.035 0.000 1.048 314 T CA 1.307 63.428 62.100 0.036 0.000 1.153 314 T CB -0.548 68.334 68.868 0.023 0.000 0.865 314 T HN 0.346 nan 8.240 nan 0.000 0.414 315 D N 1.643 122.074 120.400 0.051 0.000 2.097 315 D HA 0.060 4.703 4.640 0.004 0.000 0.195 315 D C 1.935 178.248 176.300 0.023 0.000 0.989 315 D CA 1.999 56.022 54.000 0.038 0.000 0.827 315 D CB -0.747 40.084 40.800 0.053 0.000 0.966 315 D HN 0.749 nan 8.370 nan 0.000 0.456 316 G N 0.954 109.771 108.800 0.027 0.000 2.175 316 G HA2 -0.271 3.691 3.960 0.004 0.000 0.244 316 G HA3 -0.271 3.691 3.960 0.004 0.000 0.244 316 G C 0.254 175.148 174.900 -0.010 0.000 0.982 316 G CA 0.343 45.445 45.100 0.004 0.000 0.641 316 G HN 0.529 nan 8.290 nan 0.000 0.527 317 R N 0.197 120.701 120.500 0.008 0.000 2.664 317 R HA 0.686 5.029 4.340 0.004 0.000 0.286 317 R C 0.721 177.032 176.300 0.018 0.000 0.967 317 R CA -0.477 55.624 56.100 0.003 0.000 0.933 317 R CB 1.104 31.410 30.300 0.010 0.000 1.146 317 R HN 0.654 nan 8.270 nan 0.000 0.468 318 G N 2.675 111.498 108.800 0.038 0.000 2.349 318 G HA2 0.093 4.055 3.960 0.004 0.000 0.232 318 G HA3 0.093 4.055 3.960 0.004 0.000 0.232 318 G C -0.041 174.865 174.900 0.012 0.000 1.240 318 G CA -0.436 44.710 45.100 0.076 0.000 0.870 318 G HN 0.547 nan 8.290 nan 0.000 0.528 319 I N 1.681 122.226 120.570 -0.041 0.000 2.336 319 I HA 0.195 4.367 4.170 0.004 0.000 0.292 319 I C 0.098 176.166 176.117 -0.081 0.000 0.991 319 I CA -0.811 60.411 61.300 -0.130 0.000 1.227 319 I CB 1.570 39.368 38.000 -0.337 0.000 1.366 319 I HN 0.305 nan 8.210 nan 0.000 0.466 320 L N 7.473 128.657 121.223 -0.066 0.000 2.349 320 L HA 0.336 4.679 4.340 0.004 0.000 0.275 320 L C 0.708 177.547 176.870 -0.051 0.000 1.115 320 L CA 0.324 55.132 54.840 -0.053 0.000 0.820 320 L CB 0.304 42.323 42.059 -0.068 0.000 1.135 320 L HN 0.748 nan 8.230 nan 0.000 0.445 321 N N 2.309 120.993 118.700 -0.026 0.000 2.776 321 N HA -0.187 4.556 4.740 0.004 0.000 0.249 321 N C -0.540 174.930 175.510 -0.067 0.000 1.111 321 N CA 0.978 54.011 53.050 -0.028 0.000 0.711 321 N CB -1.145 37.330 38.487 -0.021 0.000 1.065 321 N HN 1.030 nan 8.380 nan 0.000 0.556 322 A N -0.933 121.828 122.820 -0.100 0.000 2.296 322 A HA 0.667 4.990 4.320 0.004 0.000 0.264 322 A C 0.507 177.991 177.584 -0.167 0.000 1.097 322 A CA 0.504 52.449 52.037 -0.153 0.000 0.811 322 A CB 0.555 19.434 19.000 -0.202 0.000 1.072 322 A HN 0.317 nan 8.150 nan 0.000 0.495 323 T N 1.323 115.753 114.554 -0.206 0.000 2.829 323 T HA 0.528 4.880 4.350 0.004 0.000 0.280 323 T C -0.560 173.938 174.700 -0.338 0.000 0.999 323 T CA -0.168 61.797 62.100 -0.225 0.000 0.983 323 T CB 0.829 69.594 68.868 -0.172 0.000 0.968 323 T HN 0.361 nan 8.240 nan 0.000 0.446 324 I N 3.169 123.527 120.570 -0.354 0.000 2.390 324 I HA 0.343 4.516 4.170 0.004 0.000 0.283 324 I C 0.090 176.036 176.117 -0.285 0.000 1.016 324 I CA -0.460 60.563 61.300 -0.462 0.000 1.151 324 I CB 1.090 38.719 38.000 -0.619 0.000 1.293 324 I HN 0.550 nan 8.210 nan 0.000 0.458 325 S N 5.240 120.790 115.700 -0.249 0.000 2.509 325 S HA 0.725 5.197 4.470 0.004 0.000 0.297 325 S C -0.041 174.508 174.600 -0.085 0.000 1.118 325 S CA -0.591 57.528 58.200 -0.135 0.000 1.074 325 S CB 2.637 65.773 63.200 -0.107 0.000 1.038 325 S HN 0.299 nan 8.310 nan 0.000 0.498 326 V N 2.405 122.311 119.914 -0.013 0.000 2.715 326 V HA 0.611 4.733 4.120 0.004 0.000 0.310 326 V C 1.191 177.352 176.094 0.112 0.000 1.054 326 V CA -0.348 61.984 62.300 0.053 0.000 0.928 326 V CB 1.213 33.063 31.823 0.045 0.000 1.007 326 V HN 1.117 nan 8.190 nan 0.000 0.437 327 A N 3.121 126.040 122.820 0.165 0.000 2.557 327 A HA -0.284 4.039 4.320 0.004 0.000 0.260 327 A C 0.966 178.619 177.584 0.115 0.000 2.292 327 A CA 2.614 54.739 52.037 0.148 0.000 1.035 327 A CB -0.813 18.302 19.000 0.192 0.000 0.477 327 A HN 0.876 nan 8.150 nan 0.000 0.426 328 D N -0.359 120.121 120.400 0.133 0.000 3.068 328 D HA 0.491 5.134 4.640 0.004 0.000 0.327 328 D C -0.837 175.541 176.300 0.130 0.000 1.361 328 D CA 0.174 54.239 54.000 0.108 0.000 0.877 328 D CB 0.137 40.987 40.800 0.084 0.000 1.088 328 D HN 0.386 nan 8.370 nan 0.000 0.489 329 I N 1.015 121.669 120.570 0.141 0.000 2.493 329 I HA 0.112 4.285 4.170 0.004 0.000 0.279 329 I C 0.598 176.808 176.117 0.155 0.000 1.045 329 I CA -0.496 60.901 61.300 0.161 0.000 1.106 329 I CB 1.576 39.688 38.000 0.186 0.000 1.216 329 I HN -0.129 nan 8.210 nan 0.000 0.459 330 N N 5.430 124.223 118.700 0.155 0.000 3.127 330 N HA -0.045 4.697 4.740 0.004 0.000 0.317 330 N C -0.528 175.098 175.510 0.194 0.000 1.242 330 N CA 0.159 53.293 53.050 0.140 0.000 1.203 330 N CB -0.021 38.544 38.487 0.130 0.000 1.462 330 N HN 0.535 nan 8.380 nan 0.000 0.546 331 H N 0.820 119.919 119.070 0.048 0.000 3.093 331 H HA 0.293 4.851 4.556 0.004 0.000 0.311 331 H C -2.651 172.674 175.328 -0.005 0.000 1.294 331 H CA -1.252 54.794 56.048 -0.004 0.000 1.628 331 H CB 0.915 30.687 29.762 0.016 0.000 1.874 331 H HN 0.253 nan 8.280 nan 0.000 0.574 332 P HA 0.225 nan 4.420 nan 0.000 0.276 332 P C -0.670 176.440 177.300 -0.316 0.000 1.244 332 P CA -0.434 62.524 63.100 -0.236 0.000 0.801 332 P CB 2.279 33.870 31.700 -0.182 0.000 1.006 333 V N 0.869 120.666 119.914 -0.195 0.000 2.715 333 V HA 0.459 4.581 4.120 0.004 0.000 0.310 333 V C 0.568 176.592 176.094 -0.118 0.000 1.054 333 V CA -0.370 61.852 62.300 -0.129 0.000 0.928 333 V CB 1.989 33.791 31.823 -0.035 0.000 1.007 333 V HN 0.724 nan 8.190 nan 0.000 0.437 334 T N 1.763 116.283 114.554 -0.057 0.000 2.952 334 T HA 0.603 4.955 4.350 0.004 0.000 0.286 334 T C -0.068 174.652 174.700 0.034 0.000 1.024 334 T CA -0.161 61.914 62.100 -0.042 0.000 1.029 334 T CB 1.439 70.290 68.868 -0.029 0.000 1.094 334 T HN 0.983 nan 8.240 nan 0.000 0.515 335 T N 1.008 115.575 114.554 0.021 0.000 2.934 335 T HA 0.501 4.853 4.350 0.004 0.000 0.283 335 T C -0.238 174.569 174.700 0.178 0.000 1.005 335 T CA -0.667 61.478 62.100 0.074 0.000 1.041 335 T CB 0.919 69.792 68.868 0.009 0.000 1.042 335 T HN 0.640 nan 8.240 nan 0.000 0.505 336 Y N 0.618 120.954 120.300 0.060 0.000 2.486 336 Y HA 0.336 4.889 4.550 0.004 0.000 0.356 336 Y C 1.985 177.928 175.900 0.070 0.000 1.330 336 Y CA -1.040 57.102 58.100 0.071 0.000 1.557 336 Y CB 0.830 39.354 38.460 0.107 0.000 1.647 336 Y HN 0.661 nan 8.280 nan 0.000 0.585 337 K N 0.023 119.988 120.400 -0.726 0.000 2.160 337 K HA -0.169 4.153 4.320 0.004 0.000 0.206 337 K C 0.421 176.964 176.600 -0.095 0.000 1.047 337 K CA 1.824 57.831 56.287 -0.468 0.000 0.930 337 K CB -0.045 32.041 32.500 -0.691 0.000 0.720 337 K HN 0.525 nan 8.250 nan 0.000 0.450 338 D N -0.635 119.816 120.400 0.086 0.000 2.358 338 D HA 0.075 4.718 4.640 0.004 0.000 0.224 338 D C 0.691 177.162 176.300 0.285 0.000 1.123 338 D CA 0.479 54.606 54.000 0.213 0.000 0.833 338 D CB 0.727 41.741 40.800 0.356 0.000 0.946 338 D HN 0.370 nan 8.370 nan 0.000 0.505 339 G N 2.542 111.441 108.800 0.166 0.000 2.166 339 G HA2 -0.266 3.696 3.960 0.004 0.000 0.260 339 G HA3 -0.266 3.696 3.960 0.004 0.000 0.260 339 G C -0.028 174.946 174.900 0.123 0.000 0.986 339 G CA 0.447 45.636 45.100 0.148 0.000 0.683 339 G HN 0.422 nan 8.290 nan 0.000 0.527 340 D N -0.233 120.153 120.400 -0.023 0.000 2.253 340 D HA 0.624 5.267 4.640 0.004 0.000 0.249 340 D C 0.178 176.062 176.300 -0.694 0.000 1.049 340 D CA -0.424 53.205 54.000 -0.618 0.000 0.929 340 D CB 0.990 41.299 40.800 -0.819 0.000 1.176 340 D HN 0.784 nan 8.370 nan 0.000 0.437 341 Y N -2.985 116.603 120.300 -1.186 0.000 2.625 341 Y HA 0.710 5.262 4.550 0.004 0.000 0.338 341 Y C -1.860 173.358 175.900 -1.137 0.000 1.123 341 Y CA -1.604 55.926 58.100 -0.950 0.000 1.046 341 Y CB 1.618 39.848 38.460 -0.383 0.000 1.299 341 Y HN 0.410 nan 8.280 nan 0.000 0.464 342 W N 2.003 123.266 121.300 -0.062 0.000 3.042 342 W HA 0.535 5.197 4.660 0.004 0.000 0.337 342 W C -1.187 175.323 176.519 -0.015 0.000 1.086 342 W CA -0.728 56.553 57.345 -0.105 0.000 1.236 342 W CB 2.466 31.846 29.460 -0.134 0.000 1.381 342 W HN 0.668 nan 8.180 nan 0.000 0.472 343 R N 2.922 123.521 120.500 0.165 0.000 2.468 343 R HA 0.471 4.814 4.340 0.004 0.000 0.302 343 R C -1.218 175.043 176.300 -0.065 0.000 1.041 343 R CA -0.358 55.767 56.100 0.043 0.000 0.899 343 R CB 0.500 30.877 30.300 0.129 0.000 1.167 343 R HN 0.549 nan 8.270 nan 0.000 0.483 344 L N 5.768 126.850 121.223 -0.235 0.000 2.410 344 L HA 0.377 4.720 4.340 0.004 0.000 0.273 344 L C -0.291 176.497 176.870 -0.137 0.000 1.144 344 L CA 0.046 54.758 54.840 -0.213 0.000 0.863 344 L CB 0.316 42.156 42.059 -0.366 0.000 1.140 344 L HN 0.503 nan 8.230 nan 0.000 0.463 345 L N 3.309 124.468 121.223 -0.107 0.000 2.465 345 L HA 0.529 4.871 4.340 0.004 0.000 0.257 345 L C -0.349 176.513 176.870 -0.014 0.000 0.988 345 L CA -0.876 53.886 54.840 -0.130 0.000 0.827 345 L CB 2.477 44.285 42.059 -0.419 0.000 1.397 345 L HN 0.186 nan 8.230 nan 0.000 0.410 346 V N 0.667 120.629 119.914 0.079 0.000 3.083 346 V HA 0.088 4.210 4.120 0.004 0.000 0.306 346 V C 0.316 176.533 176.094 0.203 0.000 1.077 346 V CA -0.319 62.055 62.300 0.123 0.000 1.073 346 V CB 1.435 33.333 31.823 0.124 0.000 1.081 346 V HN 0.863 nan 8.190 nan 0.000 0.474 347 Q N 1.098 120.983 119.800 0.142 0.000 2.263 347 Q HA 0.412 4.755 4.340 0.004 0.000 0.289 347 Q C 0.032 176.125 176.000 0.154 0.000 1.061 347 Q CA 0.871 56.759 55.803 0.142 0.000 0.927 347 Q CB 0.109 28.896 28.738 0.081 0.000 1.154 347 Q HN 1.009 nan 8.270 nan 0.000 0.378 348 G N 2.177 111.082 108.800 0.174 0.000 2.317 348 G HA2 0.221 4.183 3.960 0.004 0.000 0.293 348 G HA3 0.221 4.183 3.960 0.004 0.000 0.293 348 G C -1.481 173.356 174.900 -0.104 0.000 1.287 348 G CA -0.607 44.475 45.100 -0.030 0.000 0.850 348 G HN 0.484 nan 8.290 nan 0.000 0.515 349 T N 0.611 114.926 114.554 -0.398 0.000 2.807 349 T HA 0.714 5.066 4.350 0.004 0.000 0.279 349 T C -1.371 173.024 174.700 -0.509 0.000 0.993 349 T CA -0.061 61.890 62.100 -0.248 0.000 0.970 349 T CB 1.090 69.883 68.868 -0.125 0.000 0.950 349 T HN 0.412 nan 8.240 nan 0.000 0.441 350 Y N 0.565 120.891 120.300 0.043 0.000 2.602 350 Y HA 0.522 5.074 4.550 0.004 0.000 0.342 350 Y C 0.409 176.340 175.900 0.052 0.000 1.029 350 Y CA -1.423 56.706 58.100 0.049 0.000 1.080 350 Y CB 1.603 40.098 38.460 0.059 0.000 1.284 350 Y HN 0.262 nan 8.280 nan 0.000 0.485 351 K N 2.192 122.718 120.400 0.210 0.000 2.423 351 K HA 0.424 4.746 4.320 0.004 0.000 0.234 351 K C -1.299 175.383 176.600 0.136 0.000 1.051 351 K CA -0.339 56.032 56.287 0.140 0.000 1.021 351 K CB 1.053 33.606 32.500 0.087 0.000 1.474 351 K HN 0.388 nan 8.250 nan 0.000 0.474 352 V N 1.979 121.990 119.914 0.161 0.000 2.530 352 V HA 0.190 4.312 4.120 0.004 0.000 0.282 352 V C 0.464 176.567 176.094 0.014 0.000 1.048 352 V CA -0.220 62.133 62.300 0.089 0.000 0.997 352 V CB 1.275 33.201 31.823 0.171 0.000 0.987 352 V HN 0.527 nan 8.190 nan 0.000 0.477 353 T N 4.354 118.803 114.554 -0.176 0.000 2.833 353 T HA 0.625 4.978 4.350 0.004 0.000 0.297 353 T C 0.033 174.440 174.700 -0.489 0.000 1.015 353 T CA -0.206 61.750 62.100 -0.241 0.000 0.963 353 T CB 1.330 70.129 68.868 -0.113 0.000 0.955 353 T HN 0.950 nan 8.240 nan 0.000 0.449 354 A N 3.253 125.626 122.820 -0.746 0.000 2.309 354 A HA 0.824 5.146 4.320 0.004 0.000 0.298 354 A C 0.413 177.801 177.584 -0.327 0.000 1.165 354 A CA -0.544 51.055 52.037 -0.731 0.000 0.821 354 A CB 0.362 18.763 19.000 -0.999 0.000 1.102 354 A HN 0.920 nan 8.150 nan 0.000 0.500 355 S N 0.314 115.858 115.700 -0.260 0.000 2.607 355 S HA 0.933 5.405 4.470 0.004 0.000 0.273 355 S C -0.670 173.853 174.600 -0.130 0.000 1.148 355 S CA -0.106 58.011 58.200 -0.138 0.000 0.833 355 S CB 1.613 64.750 63.200 -0.106 0.000 1.130 355 S HN 2.476 nan 8.310 nan 0.000 0.470 356 A N 0.884 123.672 122.820 -0.053 0.000 2.599 356 A HA 0.734 5.057 4.320 0.004 0.000 0.294 356 A C -0.844 176.792 177.584 0.086 0.000 1.055 356 A CA -0.884 51.128 52.037 -0.041 0.000 0.683 356 A CB 1.097 19.987 19.000 -0.183 0.000 1.278 356 A HN 1.033 nan 8.150 nan 0.000 0.412 357 R N 0.582 121.129 120.500 0.078 0.000 2.458 357 R HA 0.403 4.746 4.340 0.004 0.000 0.303 357 R C 1.211 177.635 176.300 0.206 0.000 1.013 357 R CA 1.912 58.072 56.100 0.100 0.000 1.026 357 R CB -0.081 30.253 30.300 0.056 0.000 0.948 357 R HN 2.316 nan 8.270 nan 0.000 0.417 358 G N 2.632 111.510 108.800 0.129 0.000 2.175 358 G HA2 -0.274 3.689 3.960 0.004 0.000 0.244 358 G HA3 -0.274 3.689 3.960 0.004 0.000 0.244 358 G C -0.820 173.989 174.900 -0.152 0.000 0.982 358 G CA 0.120 45.228 45.100 0.013 0.000 0.641 358 G HN 0.573 nan 8.290 nan 0.000 0.527 359 Y N 0.308 120.599 120.300 -0.015 0.000 2.633 359 Y HA 0.630 5.182 4.550 0.004 0.000 0.339 359 Y C -0.228 175.664 175.900 -0.013 0.000 1.045 359 Y CA -1.519 56.574 58.100 -0.012 0.000 1.098 359 Y CB 1.228 39.681 38.460 -0.011 0.000 1.296 359 Y HN -0.014 nan 8.280 nan 0.000 0.494 360 D N 3.311 123.802 120.400 0.152 0.000 2.280 360 D HA 0.241 4.883 4.640 0.004 0.000 0.236 360 D C -2.577 173.773 176.300 0.084 0.000 1.082 360 D CA -1.385 52.664 54.000 0.082 0.000 0.834 360 D CB 1.379 42.208 40.800 0.049 0.000 1.100 360 D HN 0.173 nan 8.370 nan 0.000 0.486 361 P HA -0.005 nan 4.420 nan 0.000 0.266 361 P C -0.412 176.915 177.300 0.045 0.000 1.195 361 P CA -0.141 62.971 63.100 0.021 0.000 0.768 361 P CB 1.006 32.703 31.700 -0.005 0.000 0.838 362 V N 3.154 123.105 119.914 0.063 0.000 2.680 362 V HA 0.458 4.581 4.120 0.004 0.000 0.309 362 V C 0.226 176.428 176.094 0.179 0.000 1.052 362 V CA -0.282 62.103 62.300 0.143 0.000 0.908 362 V CB 2.307 34.278 31.823 0.247 0.000 1.001 362 V HN 0.584 nan 8.190 nan 0.000 0.431 363 T N 4.484 119.140 114.554 0.171 0.000 2.861 363 T HA 0.591 4.943 4.350 0.004 0.000 0.287 363 T C -0.762 174.052 174.700 0.191 0.000 1.003 363 T CA -0.810 61.399 62.100 0.182 0.000 0.977 363 T CB 1.454 70.375 68.868 0.088 0.000 0.996 363 T HN 0.592 nan 8.240 nan 0.000 0.448 364 K N 1.373 121.922 120.400 0.249 0.000 2.426 364 K HA 0.543 4.866 4.320 0.004 0.000 0.251 364 K C -0.808 175.862 176.600 0.117 0.000 0.941 364 K CA -0.906 55.449 56.287 0.114 0.000 0.808 364 K CB 2.179 34.660 32.500 -0.033 0.000 1.265 364 K HN 0.380 nan 8.250 nan 0.000 0.432 365 T N 2.219 116.812 114.554 0.065 0.000 2.794 365 T HA 0.236 4.588 4.350 0.004 0.000 0.304 365 T C -0.067 174.675 174.700 0.071 0.000 0.973 365 T CA -0.480 61.663 62.100 0.072 0.000 0.972 365 T CB 0.163 69.055 68.868 0.041 0.000 0.952 365 T HN 0.178 nan 8.240 nan 0.000 0.509 366 V N 3.355 123.344 119.914 0.124 0.000 2.837 366 V HA 0.523 4.645 4.120 0.004 0.000 0.310 366 V C 0.258 176.445 176.094 0.155 0.000 1.059 366 V CA -0.936 61.438 62.300 0.123 0.000 1.004 366 V CB 1.869 33.784 31.823 0.153 0.000 1.045 366 V HN 0.761 nan 8.190 nan 0.000 0.465 367 E N 1.374 121.646 120.200 0.120 0.000 2.216 367 E HA 0.574 4.926 4.350 0.004 0.000 0.260 367 E C -1.759 174.921 176.600 0.133 0.000 0.880 367 E CA -0.425 56.049 56.400 0.123 0.000 0.765 367 E CB 2.033 31.771 29.700 0.063 0.000 1.174 367 E HN 0.495 nan 8.360 nan 0.000 0.417 368 V N 4.441 124.472 119.914 0.195 0.000 2.427 368 V HA 0.261 4.383 4.120 0.004 0.000 0.286 368 V C -0.100 176.070 176.094 0.128 0.000 1.034 368 V CA -0.565 61.834 62.300 0.166 0.000 0.893 368 V CB 1.473 33.424 31.823 0.215 0.000 0.982 368 V HN 0.794 nan 8.190 nan 0.000 0.452 369 D N 2.443 122.897 120.400 0.091 0.000 2.564 369 D HA 0.310 4.952 4.640 0.004 0.000 0.273 369 D C 1.167 177.505 176.300 0.063 0.000 1.192 369 D CA -0.024 54.017 54.000 0.068 0.000 1.080 369 D CB 0.757 41.587 40.800 0.051 0.000 1.160 369 D HN 0.417 nan 8.370 nan 0.000 0.607 370 S N -1.508 114.220 115.700 0.047 0.000 2.489 370 S HA -0.036 4.436 4.470 0.004 0.000 0.228 370 S C 1.359 175.979 174.600 0.033 0.000 0.995 370 S CA 0.273 58.496 58.200 0.039 0.000 0.934 370 S CB -0.233 62.984 63.200 0.028 0.000 0.771 370 S HN 0.270 nan 8.310 nan 0.000 0.522 371 K N 1.548 121.969 120.400 0.034 0.000 2.056 371 K HA 0.370 4.692 4.320 0.004 0.000 0.205 371 K C 1.366 177.988 176.600 0.036 0.000 1.035 371 K CA 1.231 57.536 56.287 0.029 0.000 0.955 371 K CB -0.766 31.750 32.500 0.026 0.000 0.769 371 K HN 0.461 nan 8.250 nan 0.000 0.447 372 G N -0.777 108.053 108.800 0.051 0.000 3.107 372 G HA2 0.494 4.457 3.960 0.004 0.000 0.233 372 G HA3 0.494 4.457 3.960 0.004 0.000 0.233 372 G C -0.932 174.026 174.900 0.098 0.000 1.168 372 G CA -0.173 44.967 45.100 0.066 0.000 0.801 372 G HN 0.277 nan 8.290 nan 0.000 0.605 373 G N -1.192 107.695 108.800 0.144 0.000 2.389 373 G HA2 0.541 4.504 3.960 0.004 0.000 0.328 373 G HA3 0.541 4.504 3.960 0.004 0.000 0.328 373 G C -1.074 173.981 174.900 0.258 0.000 1.133 373 G CA -0.260 44.978 45.100 0.229 0.000 0.891 373 G HN 0.674 nan 8.290 nan 0.000 0.485 374 V N 1.309 121.333 119.914 0.184 0.000 2.513 374 V HA 0.365 4.487 4.120 0.004 0.000 0.299 374 V C 0.170 176.144 176.094 -0.200 0.000 1.035 374 V CA -0.746 61.580 62.300 0.043 0.000 0.889 374 V CB 1.562 33.397 31.823 0.020 0.000 0.988 374 V HN 0.821 nan 8.190 nan 0.000 0.440 375 Q N 2.858 122.424 119.800 -0.390 0.000 2.267 375 Q HA 0.632 4.974 4.340 0.004 0.000 0.255 375 Q C -1.564 174.145 176.000 -0.484 0.000 0.923 375 Q CA -0.259 55.011 55.803 -0.887 0.000 0.925 375 Q CB 1.682 29.836 28.738 -0.974 0.000 1.195 375 Q HN 0.610 nan 8.270 nan 0.000 0.417 376 V N 4.936 124.589 119.914 -0.435 0.000 2.567 376 V HA 0.341 4.464 4.120 0.004 0.000 0.298 376 V C -0.803 175.210 176.094 -0.135 0.000 1.047 376 V CA -1.037 61.118 62.300 -0.242 0.000 0.880 376 V CB 1.948 33.708 31.823 -0.105 0.000 1.009 376 V HN 0.815 nan 8.190 nan 0.000 0.429 377 N N 3.066 121.642 118.700 -0.207 0.000 2.466 377 N HA 0.684 5.426 4.740 0.004 0.000 0.294 377 N C -1.290 174.068 175.510 -0.253 0.000 1.129 377 N CA -0.284 52.747 53.050 -0.032 0.000 0.931 377 N CB 2.092 40.581 38.487 0.003 0.000 1.193 377 N HN 0.442 nan 8.380 nan 0.000 0.500 378 F N -0.010 119.954 119.950 0.023 0.000 2.499 378 F HA 0.266 4.795 4.527 0.005 0.000 0.333 378 F C 0.233 176.024 175.800 -0.015 0.000 1.138 378 F CA -0.592 57.396 58.000 -0.020 0.000 0.945 378 F CB 1.629 40.587 39.000 -0.071 0.000 1.181 378 F HN 0.080 nan 8.300 nan 0.000 0.435 379 T N 5.449 120.069 114.554 0.109 0.000 2.753 379 T HA 0.559 4.912 4.350 0.004 0.000 0.297 379 T C -0.192 174.571 174.700 0.105 0.000 0.981 379 T CA -0.450 61.699 62.100 0.082 0.000 0.956 379 T CB 0.253 69.144 68.868 0.038 0.000 0.936 379 T HN 0.290 nan 8.240 nan 0.000 0.463 380 L N 2.686 123.979 121.223 0.117 0.000 2.295 380 L HA 0.493 4.836 4.340 0.004 0.000 0.285 380 L C 0.608 177.645 176.870 0.278 0.000 1.035 380 L CA -0.854 54.089 54.840 0.172 0.000 0.806 380 L CB 1.395 43.538 42.059 0.139 0.000 1.214 380 L HN 0.539 nan 8.230 nan 0.000 0.426 381 S N 2.049 117.862 115.700 0.188 0.000 2.617 381 S HA 0.457 4.929 4.470 0.004 0.000 0.269 381 S C 0.148 174.777 174.600 0.049 0.000 1.292 381 S CA -0.818 57.451 58.200 0.114 0.000 1.010 381 S CB 1.074 64.303 63.200 0.049 0.000 0.944 381 S HN 0.493 nan 8.310 nan 0.000 0.536 382 R N 0.351 120.767 120.500 -0.140 0.000 2.583 382 R HA 0.448 4.791 4.340 0.004 0.000 0.268 382 R C 0.207 176.382 176.300 -0.209 0.000 1.101 382 R CA -0.434 55.422 56.100 -0.406 0.000 1.180 382 R CB 0.273 30.306 30.300 -0.445 0.000 1.128 382 R HN 0.523 nan 8.270 nan 0.000 0.568 383 T N 0.000 114.422 114.554 -0.220 0.000 3.816 383 T HA 0.000 4.352 4.350 0.004 0.000 0.228 383 T CA 0.000 62.032 62.100 -0.114 0.000 1.349 383 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658