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 2fe8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVKTIKVFT TVDNTNLHTQ LVDMSMTYGQ QFGPTYLDGA DVTKIKPHVN DATA SEQUENCE HEGKTFFVLP SDDTLRSEAF EYYHTLDESF LGRYMSALNH TKKWKFPQVG DATA SEQUENCE GLTSIKWADN NCYLSSVLLA LQQLEVKFNA PALQEAYYRA RAGDAANFCA DATA SEQUENCE LILAYSNKTV GELGDVRETM THLLQHANLE SAKRVLNVVC KHCGQKTTTL DATA SEQUENCE TGVEAVMYMG TLSYDNLKTG VSIPCVCGRD ATQYLVQQES SFVMMSAPPA DATA SEQUENCE EYKLQQGTFL CANEYTGNYQ CGHYTHITAK ETLYRIDGAH LTKMSEYKGP DATA SEQUENCE VTDVFYKETS YTTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 E N 0.589 120.782 120.200 -0.012 0.000 2.356 2 E HA 0.603 4.953 4.350 0.001 0.000 0.275 2 E C -1.380 175.210 176.600 -0.015 0.000 0.904 2 E CA -0.628 55.763 56.400 -0.016 0.000 0.757 2 E CB 2.806 32.494 29.700 -0.019 0.000 1.232 2 E HN 0.043 nan 8.360 nan 0.000 0.442 3 V N 3.628 123.532 119.914 -0.016 0.000 2.311 3 V HA 0.208 4.329 4.120 0.001 0.000 0.275 3 V C 0.849 176.929 176.094 -0.024 0.000 1.022 3 V CA -0.344 61.948 62.300 -0.015 0.000 0.830 3 V CB 0.871 32.690 31.823 -0.007 0.000 1.012 3 V HN 0.497 nan 8.190 nan 0.000 0.452 4 K N 2.155 122.539 120.400 -0.027 0.000 2.358 4 K HA 0.287 4.607 4.320 0.001 0.000 0.200 4 K C 0.101 176.673 176.600 -0.047 0.000 1.030 4 K CA 0.125 56.388 56.287 -0.039 0.000 1.097 4 K CB 1.204 33.681 32.500 -0.038 0.000 0.862 4 K HN 0.588 nan 8.250 nan 0.000 0.534 5 T N 2.019 116.552 114.554 -0.035 0.000 2.993 5 T HA 0.528 4.879 4.350 0.001 0.000 0.312 5 T C -0.594 174.096 174.700 -0.017 0.000 1.115 5 T CA -0.751 61.327 62.100 -0.037 0.000 1.027 5 T CB 1.819 70.667 68.868 -0.033 0.000 1.116 5 T HN 0.168 nan 8.240 nan 0.000 0.464 6 I N -1.084 119.480 120.570 -0.011 0.000 3.074 6 I HA 0.747 4.918 4.170 0.001 0.000 0.310 6 I C -1.211 174.913 176.117 0.011 0.000 1.153 6 I CA -1.356 59.953 61.300 0.015 0.000 0.993 6 I CB 2.315 40.348 38.000 0.056 0.000 1.237 6 I HN 0.266 nan 8.210 nan 0.000 0.443 7 K N 2.471 122.869 120.400 -0.003 0.000 2.182 7 K HA 0.751 5.072 4.320 0.001 0.000 0.262 7 K C -0.798 175.748 176.600 -0.090 0.000 0.957 7 K CA -0.762 55.488 56.287 -0.062 0.000 0.842 7 K CB 2.506 34.933 32.500 -0.122 0.000 1.099 7 K HN 0.608 nan 8.250 nan 0.000 0.438 8 V N -1.065 118.780 119.914 -0.115 0.000 3.156 8 V HA 0.659 4.780 4.120 0.001 0.000 0.310 8 V C -1.290 174.612 176.094 -0.321 0.000 1.234 8 V CA -1.106 61.159 62.300 -0.058 0.000 1.065 8 V CB 1.253 33.259 31.823 0.304 0.000 1.088 8 V HN 0.525 nan 8.190 nan 0.000 0.451 9 F N 0.524 120.599 119.950 0.209 0.000 2.508 9 F HA 0.801 5.329 4.527 0.001 0.000 0.325 9 F C 0.677 176.516 175.800 0.064 0.000 1.090 9 F CA -0.186 57.864 58.000 0.084 0.000 0.945 9 F CB 2.247 41.259 39.000 0.019 0.000 1.156 9 F HN 0.854 nan 8.300 nan 0.000 0.463 10 T N -1.383 113.235 114.554 0.107 0.000 2.940 10 T HA 0.813 5.164 4.350 0.001 0.000 0.288 10 T C -0.525 174.158 174.700 -0.029 0.000 1.033 10 T CA -0.715 61.348 62.100 -0.060 0.000 1.033 10 T CB 2.061 70.703 68.868 -0.378 0.000 1.079 10 T HN 0.723 nan 8.240 nan 0.000 0.496 11 T N -0.551 113.901 114.554 -0.171 0.000 2.786 11 T HA 0.467 4.817 4.350 0.001 0.000 0.316 11 T C 0.115 174.528 174.700 -0.479 0.000 1.503 11 T CA -0.026 61.898 62.100 -0.293 0.000 1.019 11 T CB 1.401 69.985 68.868 -0.474 0.000 1.415 11 T HN 1.212 nan 8.240 nan 0.000 0.496 12 V N -0.114 119.593 119.914 -0.346 0.000 3.502 12 V HA 0.436 4.556 4.120 0.001 0.000 0.288 12 V C 0.651 176.685 176.094 -0.099 0.000 1.461 12 V CA 1.052 63.271 62.300 -0.136 0.000 1.029 12 V CB 0.425 32.332 31.823 0.141 0.000 0.843 12 V HN 0.822 nan 8.190 nan 0.000 0.438 13 D N -1.407 118.727 120.400 -0.444 0.000 2.525 13 D HA 0.159 4.799 4.640 0.001 0.000 0.231 13 D C 0.912 176.861 176.300 -0.586 0.000 1.216 13 D CA 0.323 53.867 54.000 -0.759 0.000 0.813 13 D CB -0.515 39.609 40.800 -1.127 0.000 1.108 13 D HN 0.285 nan 8.370 nan 0.000 0.524 14 N N -1.021 117.409 118.700 -0.449 0.000 2.778 14 N HA -0.204 4.537 4.740 0.001 0.000 0.249 14 N C 0.249 175.628 175.510 -0.218 0.000 1.069 14 N CA 1.798 54.711 53.050 -0.227 0.000 0.831 14 N CB -1.374 37.170 38.487 0.096 0.000 1.142 14 N HN 0.367 nan 8.380 nan 0.000 0.573 15 T N -1.614 112.765 114.554 -0.291 0.000 3.098 15 T HA 0.207 4.557 4.350 0.001 0.000 0.246 15 T C 0.074 174.630 174.700 -0.241 0.000 0.983 15 T CA -0.090 61.875 62.100 -0.225 0.000 1.094 15 T CB 0.188 68.940 68.868 -0.193 0.000 1.035 15 T HN 0.163 nan 8.240 nan 0.000 0.456 16 N N 2.777 121.313 118.700 -0.273 0.000 2.420 16 N HA 0.376 5.116 4.740 0.001 0.000 0.249 16 N C -1.029 174.205 175.510 -0.460 0.000 1.033 16 N CA 0.050 52.910 53.050 -0.316 0.000 0.944 16 N CB 1.137 39.493 38.487 -0.219 0.000 1.113 16 N HN 0.355 nan 8.380 nan 0.000 0.502 17 L N 2.757 123.699 121.223 -0.468 0.000 2.322 17 L HA 0.395 4.736 4.340 0.001 0.000 0.279 17 L C 0.057 176.658 176.870 -0.448 0.000 1.036 17 L CA -0.731 53.881 54.840 -0.379 0.000 0.807 17 L CB 1.174 43.026 42.059 -0.344 0.000 1.226 17 L HN 0.337 nan 8.230 nan 0.000 0.433 18 H N 1.232 120.363 119.070 0.101 0.000 2.708 18 H HA 0.232 4.789 4.556 0.001 0.000 0.320 18 H C -0.569 174.835 175.328 0.125 0.000 0.991 18 H CA -0.596 55.502 56.048 0.083 0.000 1.243 18 H CB 1.652 31.403 29.762 -0.017 0.000 1.446 18 H HN 0.502 nan 8.280 nan 0.000 0.502 19 T N 4.945 119.632 114.554 0.221 0.000 2.888 19 T HA 0.127 4.478 4.350 0.001 0.000 0.301 19 T C 0.483 175.184 174.700 0.002 0.000 1.001 19 T CA -0.320 61.786 62.100 0.010 0.000 1.147 19 T CB 0.575 69.448 68.868 0.008 0.000 0.931 19 T HN 0.408 nan 8.240 nan 0.000 0.541 20 Q N 2.289 122.065 119.800 -0.040 0.000 2.372 20 Q HA 0.452 4.792 4.340 0.001 0.000 0.273 20 Q C -0.852 175.189 176.000 0.068 0.000 1.078 20 Q CA -0.668 55.180 55.803 0.074 0.000 0.806 20 Q CB 2.664 31.530 28.738 0.214 0.000 1.332 20 Q HN 0.576 nan 8.270 nan 0.000 0.435 21 L N 2.153 123.417 121.223 0.068 0.000 2.264 21 L HA 0.488 4.829 4.340 0.001 0.000 0.289 21 L C -0.003 176.881 176.870 0.024 0.000 1.044 21 L CA -0.958 53.898 54.840 0.027 0.000 0.807 21 L CB 1.313 43.377 42.059 0.008 0.000 1.192 21 L HN 0.408 nan 8.230 nan 0.000 0.425 22 V N -0.227 119.676 119.914 -0.017 0.000 2.555 22 V HA 0.480 4.600 4.120 0.001 0.000 0.302 22 V C -0.555 175.449 176.094 -0.151 0.000 1.038 22 V CA -0.840 61.384 62.300 -0.127 0.000 0.887 22 V CB 1.912 33.619 31.823 -0.194 0.000 0.991 22 V HN 0.645 nan 8.190 nan 0.000 0.434 23 D N 5.122 125.406 120.400 -0.193 0.000 2.295 23 D HA 0.266 4.906 4.640 0.001 0.000 0.248 23 D C 1.086 177.264 176.300 -0.203 0.000 1.154 23 D CA -0.471 53.432 54.000 -0.161 0.000 0.857 23 D CB 1.540 42.255 40.800 -0.141 0.000 1.117 23 D HN 0.556 nan 8.370 nan 0.000 0.468 24 M N 2.474 121.983 119.600 -0.152 0.000 2.446 24 M HA -0.123 4.357 4.480 0.001 0.000 0.263 24 M C 1.668 177.882 176.300 -0.144 0.000 1.066 24 M CA 0.688 55.898 55.300 -0.150 0.000 1.087 24 M CB -1.046 31.500 32.600 -0.090 0.000 1.406 24 M HN 0.457 nan 8.290 nan 0.000 0.459 25 S N -1.251 114.371 115.700 -0.130 0.000 2.558 25 S HA 0.212 4.683 4.470 0.001 0.000 0.217 25 S C 0.853 175.376 174.600 -0.128 0.000 0.975 25 S CA -0.151 57.984 58.200 -0.109 0.000 0.912 25 S CB 0.059 63.208 63.200 -0.084 0.000 0.776 25 S HN 0.379 nan 8.310 nan 0.000 0.526 26 M N 2.173 121.666 119.600 -0.179 0.000 2.644 26 M HA 0.387 4.867 4.480 0.001 0.000 0.316 26 M C 0.165 176.305 176.300 -0.268 0.000 1.200 26 M CA -0.728 54.456 55.300 -0.193 0.000 0.944 26 M CB 2.097 34.579 32.600 -0.197 0.000 1.691 26 M HN 0.193 nan 8.290 nan 0.000 0.471 27 T N -2.078 112.345 114.554 -0.219 0.000 2.788 27 T HA 0.213 4.563 4.350 0.001 0.000 0.287 27 T C 0.731 175.233 174.700 -0.329 0.000 1.007 27 T CA -0.110 61.851 62.100 -0.232 0.000 1.005 27 T CB 0.515 69.318 68.868 -0.107 0.000 1.012 27 T HN 0.547 nan 8.240 nan 0.000 0.530 28 Y N 0.893 121.050 120.300 -0.239 0.000 2.224 28 Y HA 0.045 4.596 4.550 0.001 0.000 0.289 28 Y C 2.885 178.621 175.900 -0.272 0.000 1.146 28 Y CA 1.352 59.233 58.100 -0.365 0.000 1.182 28 Y CB -0.788 37.515 38.460 -0.261 0.000 0.983 28 Y HN 0.898 nan 8.280 nan 0.000 0.524 29 G N -0.430 108.369 108.800 -0.002 0.000 2.469 29 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 29 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 29 G C 1.404 176.279 174.900 -0.043 0.000 1.150 29 G CA 0.980 46.072 45.100 -0.013 0.000 0.763 29 G HN 0.405 nan 8.290 nan 0.000 0.561 30 Q N -0.504 119.240 119.800 -0.093 0.000 2.291 30 Q HA -0.048 4.292 4.340 0.001 0.000 0.205 30 Q C 2.578 178.509 176.000 -0.114 0.000 0.970 30 Q CA 1.099 56.845 55.803 -0.094 0.000 0.876 30 Q CB 0.027 28.697 28.738 -0.113 0.000 0.935 30 Q HN 0.625 nan 8.270 nan 0.000 0.455 31 Q N -1.715 117.959 119.800 -0.210 0.000 2.396 31 Q HA 0.069 4.410 4.340 0.001 0.000 0.220 31 Q C 0.558 176.534 176.000 -0.041 0.000 0.900 31 Q CA 0.428 56.072 55.803 -0.266 0.000 0.925 31 Q CB 0.672 29.040 28.738 -0.618 0.000 1.065 31 Q HN 0.275 nan 8.270 nan 0.000 0.535 32 F N -0.638 119.316 119.950 0.006 0.000 2.784 32 F HA 0.418 4.945 4.527 0.001 0.000 0.323 32 F C 1.079 176.887 175.800 0.013 0.000 1.085 32 F CA 0.392 58.399 58.000 0.012 0.000 1.196 32 F CB 0.679 39.692 39.000 0.022 0.000 1.053 32 F HN 0.063 nan 8.300 nan 0.000 0.578 33 G N 0.621 109.526 108.800 0.174 0.000 2.660 33 G HA2 -0.145 3.815 3.960 0.001 0.000 0.247 33 G HA3 -0.145 3.815 3.960 0.001 0.000 0.247 33 G C -2.922 172.026 174.900 0.081 0.000 1.328 33 G CA -1.388 43.773 45.100 0.102 0.000 0.884 33 G HN -0.093 nan 8.290 nan 0.000 0.531 34 P HA 0.335 nan 4.420 nan 0.000 0.262 34 P C -0.040 177.191 177.300 -0.115 0.000 1.182 34 P CA 0.757 63.808 63.100 -0.082 0.000 0.761 34 P CB 0.651 32.333 31.700 -0.030 0.000 0.795 35 T N 3.215 117.586 114.554 -0.306 0.000 2.893 35 T HA 0.551 4.902 4.350 0.001 0.000 0.293 35 T C -1.025 173.426 174.700 -0.414 0.000 1.027 35 T CA -0.319 61.686 62.100 -0.158 0.000 0.988 35 T CB 0.767 69.654 68.868 0.033 0.000 1.043 35 T HN 0.114 nan 8.240 nan 0.000 0.461 36 Y N 1.279 121.652 120.300 0.121 0.000 2.499 36 Y HA 0.738 5.289 4.550 0.001 0.000 0.347 36 Y C -0.656 175.260 175.900 0.028 0.000 0.987 36 Y CA -1.369 56.755 58.100 0.041 0.000 1.044 36 Y CB 1.656 40.098 38.460 -0.029 0.000 1.245 36 Y HN 0.406 nan 8.280 nan 0.000 0.461 37 L N 3.318 124.567 121.223 0.043 0.000 2.372 37 L HA 0.458 4.798 4.340 0.001 0.000 0.273 37 L C -0.387 176.390 176.870 -0.155 0.000 0.989 37 L CA -0.492 54.226 54.840 -0.203 0.000 0.841 37 L CB 0.960 42.804 42.059 -0.357 0.000 1.225 37 L HN 0.788 nan 8.230 nan 0.000 0.414 38 D N 4.142 124.439 120.400 -0.172 0.000 2.708 38 D HA -0.155 4.486 4.640 0.001 0.000 0.236 38 D C 1.195 177.381 176.300 -0.190 0.000 1.146 38 D CA 2.026 55.922 54.000 -0.174 0.000 0.662 38 D CB -0.880 39.836 40.800 -0.139 0.000 1.059 38 D HN 1.343 nan 8.370 nan 0.000 0.428 39 G N -1.611 107.054 108.800 -0.226 0.000 2.320 39 G HA2 -0.142 3.818 3.960 0.001 0.000 0.242 39 G HA3 -0.142 3.818 3.960 0.001 0.000 0.242 39 G C 0.612 175.462 174.900 -0.083 0.000 1.033 39 G CA 0.706 45.653 45.100 -0.255 0.000 0.620 39 G HN 1.521 nan 8.290 nan 0.000 0.517 40 A N 0.565 123.361 122.820 -0.040 0.000 2.401 40 A HA 0.515 4.835 4.320 0.001 0.000 0.259 40 A C 0.225 177.849 177.584 0.066 0.000 1.103 40 A CA 0.658 52.695 52.037 -0.001 0.000 0.789 40 A CB 0.417 19.399 19.000 -0.030 0.000 1.035 40 A HN 0.533 nan 8.150 nan 0.000 0.491 41 D N 2.039 122.466 120.400 0.045 0.000 2.346 41 D HA 0.196 4.836 4.640 0.001 0.000 0.260 41 D C 0.735 176.981 176.300 -0.089 0.000 1.252 41 D CA 0.367 54.312 54.000 -0.092 0.000 0.895 41 D CB 0.664 41.421 40.800 -0.072 0.000 1.097 41 D HN 0.450 nan 8.370 nan 0.000 0.489 42 V N 1.248 121.089 119.914 -0.121 0.000 3.085 42 V HA 0.159 4.280 4.120 0.001 0.000 0.345 42 V C 1.541 177.648 176.094 0.021 0.000 1.397 42 V CA -0.194 62.096 62.300 -0.017 0.000 1.165 42 V CB -0.141 31.681 31.823 -0.002 0.000 1.153 42 V HN 0.401 nan 8.190 nan 0.000 0.495 43 T N 1.236 115.745 114.554 -0.076 0.000 2.699 43 T HA -0.167 4.184 4.350 0.001 0.000 0.268 43 T C 1.510 176.216 174.700 0.010 0.000 1.036 43 T CA 2.290 64.364 62.100 -0.044 0.000 1.147 43 T CB -0.221 68.581 68.868 -0.110 0.000 0.862 43 T HN 0.623 nan 8.240 nan 0.000 0.446 44 K N 0.936 121.340 120.400 0.006 0.000 2.417 44 K HA 0.289 4.609 4.320 0.001 0.000 0.196 44 K C 0.627 177.245 176.600 0.029 0.000 1.023 44 K CA -0.063 56.230 56.287 0.009 0.000 1.122 44 K CB 0.002 32.503 32.500 0.003 0.000 0.850 44 K HN 0.547 nan 8.250 nan 0.000 0.521 45 I N -1.966 118.650 120.570 0.077 0.000 2.607 45 I HA 0.310 4.481 4.170 0.001 0.000 0.305 45 I C -0.822 175.307 176.117 0.020 0.000 0.995 45 I CA -0.971 60.385 61.300 0.093 0.000 1.148 45 I CB 1.405 39.495 38.000 0.150 0.000 1.323 45 I HN -0.220 nan 8.210 nan 0.000 0.461 46 K N 4.653 125.045 120.400 -0.012 0.000 2.143 46 K HA 0.453 4.773 4.320 0.001 0.000 0.272 46 K C -2.469 174.056 176.600 -0.126 0.000 1.001 46 K CA -1.569 54.624 56.287 -0.157 0.000 0.915 46 K CB 0.805 33.254 32.500 -0.084 0.000 1.047 46 K HN 0.415 nan 8.250 nan 0.000 0.458 47 P HA -0.079 nan 4.420 nan 0.000 0.264 47 P C -0.941 176.418 177.300 0.099 0.000 1.183 47 P CA 0.527 63.528 63.100 -0.164 0.000 0.763 47 P CB 0.371 31.871 31.700 -0.334 0.000 0.807 48 H N 0.698 119.646 119.070 -0.203 0.000 2.502 48 H HA 0.162 4.719 4.556 0.001 0.000 0.338 48 H C 1.433 176.653 175.328 -0.181 0.000 1.155 48 H CA -1.028 54.831 56.048 -0.314 0.000 1.237 48 H CB 0.534 29.943 29.762 -0.588 0.000 1.534 48 H HN 0.003 nan 8.280 nan 0.000 0.523 49 V N 1.421 121.350 119.914 0.024 0.000 2.594 49 V HA -0.249 3.871 4.120 0.001 0.000 0.253 49 V C 1.976 178.117 176.094 0.078 0.000 1.069 49 V CA 2.008 64.332 62.300 0.041 0.000 1.082 49 V CB -0.464 31.367 31.823 0.014 0.000 0.680 49 V HN 0.663 nan 8.190 nan 0.000 0.469 50 N N -0.186 118.552 118.700 0.063 0.000 2.573 50 N HA -0.134 4.606 4.740 0.001 0.000 0.187 50 N C 1.575 177.235 175.510 0.250 0.000 1.107 50 N CA 0.949 54.070 53.050 0.118 0.000 0.918 50 N CB -0.401 38.150 38.487 0.106 0.000 0.966 50 N HN 0.684 nan 8.380 nan 0.000 0.448 51 H N -0.842 118.371 119.070 0.238 0.000 2.551 51 H HA 0.113 4.670 4.556 0.001 0.000 0.266 51 H C -0.140 175.362 175.328 0.291 0.000 0.977 51 H CA -0.265 55.972 56.048 0.316 0.000 1.163 51 H CB 0.232 30.284 29.762 0.484 0.000 1.381 51 H HN 0.324 nan 8.280 nan 0.000 0.581 52 E N 0.435 120.816 120.200 0.303 0.000 2.558 52 E HA -0.042 4.308 4.350 0.001 0.000 0.255 52 E C 0.998 177.717 176.600 0.197 0.000 0.968 52 E CA 0.626 57.146 56.400 0.201 0.000 0.939 52 E CB 0.413 30.190 29.700 0.129 0.000 0.921 52 E HN 0.599 nan 8.360 nan 0.000 0.477 53 G N 3.196 112.093 108.800 0.162 0.000 2.189 53 G HA2 -0.350 3.611 3.960 0.001 0.000 0.267 53 G HA3 -0.350 3.611 3.960 0.001 0.000 0.267 53 G C 0.171 175.275 174.900 0.340 0.000 0.975 53 G CA 0.428 45.670 45.100 0.237 0.000 0.644 53 G HN 0.439 nan 8.290 nan 0.000 0.537 54 K N 0.274 120.844 120.400 0.282 0.000 2.107 54 K HA 0.506 4.827 4.320 0.001 0.000 0.251 54 K C -0.037 176.653 176.600 0.150 0.000 1.012 54 K CA -0.022 56.339 56.287 0.124 0.000 0.920 54 K CB 0.696 33.136 32.500 -0.099 0.000 1.033 54 K HN 0.080 nan 8.250 nan 0.000 0.478 55 T N 2.111 116.632 114.554 -0.054 0.000 2.771 55 T HA 0.417 4.768 4.350 0.001 0.000 0.281 55 T C -0.764 173.791 174.700 -0.241 0.000 0.982 55 T CA -0.432 61.683 62.100 0.025 0.000 0.978 55 T CB 0.110 68.988 68.868 0.017 0.000 0.930 55 T HN 0.211 nan 8.240 nan 0.000 0.447 56 F N 1.946 121.917 119.950 0.034 0.000 2.480 56 F HA 0.599 5.127 4.527 0.001 0.000 0.329 56 F C -0.072 175.770 175.800 0.069 0.000 1.091 56 F CA -1.201 56.815 58.000 0.026 0.000 0.972 56 F CB 1.153 40.099 39.000 -0.090 0.000 1.150 56 F HN 0.425 nan 8.300 nan 0.000 0.467 57 F N 2.294 122.337 119.950 0.154 0.000 2.394 57 F HA 0.597 5.124 4.527 0.001 0.000 0.340 57 F C 0.217 176.158 175.800 0.235 0.000 1.105 57 F CA -0.753 57.340 58.000 0.155 0.000 1.124 57 F CB 1.270 40.330 39.000 0.101 0.000 1.145 57 F HN 0.213 nan 8.300 nan 0.000 0.505 58 V N 1.712 121.769 119.914 0.239 0.000 3.126 58 V HA 0.629 4.750 4.120 0.001 0.000 0.314 58 V C -0.642 175.586 176.094 0.223 0.000 1.138 58 V CA -1.333 61.093 62.300 0.210 0.000 1.034 58 V CB 1.748 33.585 31.823 0.024 0.000 1.075 58 V HN 0.560 nan 8.190 nan 0.000 0.442 59 L N 0.869 122.214 121.223 0.203 0.000 2.421 59 L HA 0.471 4.811 4.340 0.001 0.000 0.263 59 L C -2.214 174.725 176.870 0.115 0.000 1.122 59 L CA -1.641 53.303 54.840 0.174 0.000 0.804 59 L CB 1.092 43.248 42.059 0.161 0.000 1.150 59 L HN 0.465 nan 8.230 nan 0.000 0.457 60 P HA 0.010 nan 4.420 nan 0.000 0.259 60 P C 0.360 177.694 177.300 0.056 0.000 1.635 60 P CA 0.070 63.221 63.100 0.086 0.000 1.199 60 P CB 0.118 31.887 31.700 0.113 0.000 1.850 61 S N 0.476 116.200 115.700 0.039 0.000 2.524 61 S HA 0.038 4.508 4.470 0.001 0.000 0.216 61 S C 0.551 175.158 174.600 0.012 0.000 0.987 61 S CA -0.060 58.159 58.200 0.031 0.000 0.909 61 S CB -0.458 62.766 63.200 0.040 0.000 0.781 61 S HN 0.338 nan 8.310 nan 0.000 0.521 62 D N -0.401 119.996 120.400 -0.005 0.000 2.533 62 D HA 0.409 5.049 4.640 0.001 0.000 0.247 62 D C -0.098 176.195 176.300 -0.012 0.000 1.056 62 D CA -0.776 53.215 54.000 -0.015 0.000 1.054 62 D CB 0.267 41.046 40.800 -0.035 0.000 1.400 62 D HN -0.243 nan 8.370 nan 0.000 0.533 63 D N -0.354 120.040 120.400 -0.010 0.000 2.123 63 D HA -0.131 4.509 4.640 0.001 0.000 0.196 63 D C 1.712 178.016 176.300 0.007 0.000 0.992 63 D CA 1.855 55.856 54.000 0.002 0.000 0.833 63 D CB -0.493 40.309 40.800 0.003 0.000 0.954 63 D HN 0.520 nan 8.370 nan 0.000 0.455 64 T N 1.183 115.726 114.554 -0.018 0.000 2.708 64 T HA -0.088 4.262 4.350 0.001 0.000 0.266 64 T C 2.228 176.927 174.700 -0.001 0.000 1.037 64 T CA 0.659 62.749 62.100 -0.017 0.000 1.146 64 T CB -0.331 68.488 68.868 -0.082 0.000 0.865 64 T HN 0.134 nan 8.240 nan 0.000 0.435 65 L N 0.166 121.365 121.223 -0.041 0.000 2.141 65 L HA -0.036 4.305 4.340 0.001 0.000 0.209 65 L C 3.042 179.959 176.870 0.079 0.000 1.094 65 L CA 0.895 55.739 54.840 0.007 0.000 0.763 65 L CB -0.435 41.607 42.059 -0.028 0.000 0.908 65 L HN 0.059 nan 8.230 nan 0.000 0.437 66 R N 0.366 120.905 120.500 0.066 0.000 2.081 66 R HA -0.131 4.210 4.340 0.001 0.000 0.235 66 R C 2.614 179.002 176.300 0.147 0.000 1.131 66 R CA 1.910 58.063 56.100 0.088 0.000 0.960 66 R CB -0.605 29.718 30.300 0.038 0.000 0.856 66 R HN 0.503 nan 8.270 nan 0.000 0.436 67 S N 0.028 115.811 115.700 0.139 0.000 2.387 67 S HA -0.065 4.405 4.470 0.001 0.000 0.226 67 S C 1.774 176.505 174.600 0.220 0.000 1.026 67 S CA 0.786 59.111 58.200 0.207 0.000 0.972 67 S CB -0.133 63.158 63.200 0.151 0.000 0.814 67 S HN 0.340 nan 8.310 nan 0.000 0.477 68 E N 1.805 122.103 120.200 0.164 0.000 2.110 68 E HA -0.039 4.312 4.350 0.001 0.000 0.193 68 E C 2.401 179.125 176.600 0.207 0.000 0.988 68 E CA 1.053 57.541 56.400 0.147 0.000 0.804 68 E CB -0.402 29.365 29.700 0.110 0.000 0.745 68 E HN 0.715 nan 8.360 nan 0.000 0.458 69 A N 0.976 123.962 122.820 0.277 0.000 1.898 69 A HA -0.175 4.145 4.320 0.001 0.000 0.216 69 A C 1.958 179.849 177.584 0.512 0.000 1.181 69 A CA 0.948 53.256 52.037 0.450 0.000 0.620 69 A CB -0.628 18.618 19.000 0.409 0.000 0.819 69 A HN 0.315 nan 8.150 nan 0.000 0.442 70 F N 1.301 121.380 119.950 0.215 0.000 2.134 70 F HA -0.130 4.397 4.527 0.001 0.000 0.299 70 F C 2.069 177.990 175.800 0.201 0.000 1.097 70 F CA 2.013 60.114 58.000 0.167 0.000 1.264 70 F CB -0.534 38.523 39.000 0.095 0.000 1.001 70 F HN 0.400 nan 8.300 nan 0.000 0.479 71 E N -1.815 118.479 120.200 0.157 0.000 2.208 71 E HA -0.229 4.121 4.350 0.001 0.000 0.193 71 E C 1.853 178.572 176.600 0.200 0.000 0.988 71 E CA 1.226 57.664 56.400 0.062 0.000 0.828 71 E CB -0.403 29.339 29.700 0.070 0.000 0.763 71 E HN 0.556 nan 8.360 nan 0.000 0.478 72 Y N -0.606 119.691 120.300 -0.006 0.000 2.269 72 Y HA -0.107 4.443 4.550 0.001 0.000 0.294 72 Y C 1.226 176.924 175.900 -0.338 0.000 1.120 72 Y CA 1.210 59.170 58.100 -0.233 0.000 1.159 72 Y CB 0.140 38.348 38.460 -0.421 0.000 1.024 72 Y HN -0.012 nan 8.280 nan 0.000 0.532 73 Y N -1.595 118.766 120.300 0.101 0.000 2.497 73 Y HA 0.143 4.694 4.550 0.001 0.000 0.265 73 Y C 0.461 176.373 175.900 0.020 0.000 1.111 73 Y CA 0.769 58.823 58.100 -0.076 0.000 1.288 73 Y CB -0.245 38.088 38.460 -0.212 0.000 1.082 73 Y HN 0.150 nan 8.280 nan 0.000 0.536 74 H N 0.211 119.311 119.070 0.049 0.000 2.791 74 H HA -0.180 4.377 4.556 0.001 0.000 0.302 74 H C 0.009 175.441 175.328 0.174 0.000 1.198 74 H CA 0.705 56.757 56.048 0.008 0.000 1.145 74 H CB -1.152 28.616 29.762 0.010 0.000 1.385 74 H HN 0.276 nan 8.280 nan 0.000 0.409 75 T N -0.800 113.952 114.554 0.329 0.000 2.821 75 T HA 0.510 4.860 4.350 0.001 0.000 0.306 75 T C 0.366 175.197 174.700 0.218 0.000 1.313 75 T CA -0.708 61.522 62.100 0.217 0.000 1.012 75 T CB 1.739 70.530 68.868 -0.129 0.000 1.298 75 T HN 0.181 nan 8.240 nan 0.000 0.502 76 L N 0.925 122.207 121.223 0.098 0.000 2.781 76 L HA 0.346 4.687 4.340 0.001 0.000 0.245 76 L C 0.522 177.406 176.870 0.023 0.000 1.118 76 L CA -0.238 54.597 54.840 -0.007 0.000 0.918 76 L CB 0.394 42.355 42.059 -0.165 0.000 1.246 76 L HN 0.644 nan 8.230 nan 0.000 0.526 77 D N 2.309 122.748 120.400 0.064 0.000 2.661 77 D HA -0.160 4.481 4.640 0.001 0.000 0.244 77 D C 1.487 177.851 176.300 0.106 0.000 1.196 77 D CA 0.360 54.417 54.000 0.094 0.000 0.881 77 D CB 0.905 41.795 40.800 0.149 0.000 1.141 77 D HN 0.306 nan 8.370 nan 0.000 0.530 78 E N 2.257 122.497 120.200 0.068 0.000 2.160 78 E HA -0.237 4.113 4.350 0.001 0.000 0.195 78 E C 1.190 177.835 176.600 0.074 0.000 0.991 78 E CA 1.477 57.916 56.400 0.066 0.000 0.810 78 E CB -0.548 29.178 29.700 0.043 0.000 0.742 78 E HN 0.396 nan 8.360 nan 0.000 0.466 79 S N -0.731 115.008 115.700 0.065 0.000 2.593 79 S HA 0.037 4.507 4.470 0.001 0.000 0.217 79 S C 1.577 176.174 174.600 -0.004 0.000 0.966 79 S CA -0.206 58.013 58.200 0.032 0.000 0.914 79 S CB -0.745 62.464 63.200 0.015 0.000 0.776 79 S HN 0.264 nan 8.310 nan 0.000 0.523 80 F N 2.156 122.054 119.950 -0.086 0.000 2.043 80 F HA -0.080 4.447 4.527 0.001 0.000 0.297 80 F C 1.889 177.558 175.800 -0.219 0.000 1.121 80 F CA 1.601 59.496 58.000 -0.175 0.000 1.199 80 F CB -0.538 38.328 39.000 -0.223 0.000 0.968 80 F HN 0.326 nan 8.300 nan 0.000 0.478 81 L N 0.756 121.939 121.223 -0.067 0.000 2.083 81 L HA -0.024 4.316 4.340 0.001 0.000 0.209 81 L C 2.464 179.203 176.870 -0.218 0.000 1.083 81 L CA 2.138 56.891 54.840 -0.144 0.000 0.752 81 L CB -1.621 40.463 42.059 0.042 0.000 0.899 81 L HN 0.273 nan 8.230 nan 0.000 0.433 82 G N -1.277 107.442 108.800 -0.135 0.000 2.422 82 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 82 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 82 G C 1.777 176.550 174.900 -0.210 0.000 1.140 82 G CA 0.484 45.512 45.100 -0.120 0.000 0.775 82 G HN 0.366 nan 8.290 nan 0.000 0.545 83 R N -1.212 119.131 120.500 -0.261 0.000 2.119 83 R HA 0.010 4.350 4.340 0.001 0.000 0.222 83 R C 2.238 178.333 176.300 -0.342 0.000 1.088 83 R CA 0.869 56.805 56.100 -0.273 0.000 0.984 83 R CB -0.432 29.700 30.300 -0.281 0.000 0.884 83 R HN 0.449 nan 8.270 nan 0.000 0.447 84 Y N 1.446 121.343 120.300 -0.672 0.000 2.145 84 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 84 Y C 2.090 177.694 175.900 -0.494 0.000 1.145 84 Y CA 1.384 59.090 58.100 -0.656 0.000 1.148 84 Y CB -0.208 37.762 38.460 -0.816 0.000 0.981 84 Y HN -0.123 nan 8.280 nan 0.000 0.507 85 M N -0.482 118.674 119.600 -0.740 0.000 2.159 85 M HA -0.195 4.285 4.480 0.001 0.000 0.263 85 M C 2.572 178.543 176.300 -0.550 0.000 1.063 85 M CA 1.841 56.604 55.300 -0.896 0.000 1.110 85 M CB -1.615 30.159 32.600 -1.376 0.000 1.374 85 M HN 0.405 nan 8.290 nan 0.000 0.411 86 S N 0.223 115.709 115.700 -0.356 0.000 2.368 86 S HA -0.068 4.403 4.470 0.001 0.000 0.225 86 S C 1.992 176.513 174.600 -0.132 0.000 1.030 86 S CA 1.475 59.571 58.200 -0.173 0.000 0.999 86 S CB -0.069 63.076 63.200 -0.091 0.000 0.844 86 S HN 0.493 nan 8.310 nan 0.000 0.459 87 A N 1.158 123.866 122.820 -0.186 0.000 1.897 87 A HA 0.085 4.406 4.320 0.001 0.000 0.215 87 A C 2.109 179.539 177.584 -0.257 0.000 1.181 87 A CA 1.422 53.362 52.037 -0.162 0.000 0.620 87 A CB -0.867 18.022 19.000 -0.185 0.000 0.821 87 A HN 0.552 nan 8.150 nan 0.000 0.443 88 L N 0.722 121.726 121.223 -0.365 0.000 2.079 88 L HA -0.186 4.155 4.340 0.001 0.000 0.210 88 L C 1.908 178.566 176.870 -0.352 0.000 1.081 88 L CA 2.448 57.041 54.840 -0.412 0.000 0.752 88 L CB -0.878 40.804 42.059 -0.628 0.000 0.896 88 L HN 0.493 nan 8.230 nan 0.000 0.433 89 N N -1.665 116.833 118.700 -0.337 0.000 2.272 89 N HA -0.211 4.530 4.740 0.001 0.000 0.185 89 N C 1.817 177.101 175.510 -0.377 0.000 1.014 89 N CA 1.445 54.298 53.050 -0.328 0.000 0.870 89 N CB -0.039 38.253 38.487 -0.324 0.000 0.975 89 N HN 0.551 nan 8.380 nan 0.000 0.433 90 H N -1.669 117.227 119.070 -0.289 0.000 2.388 90 H HA 0.062 4.619 4.556 0.001 0.000 0.304 90 H C 1.909 176.844 175.328 -0.654 0.000 1.049 90 H CA 1.789 57.637 56.048 -0.334 0.000 1.371 90 H CB -0.547 29.039 29.762 -0.294 0.000 1.436 90 H HN 0.415 nan 8.280 nan 0.000 0.544 91 T N 0.417 114.512 114.554 -0.765 0.000 2.962 91 T HA -0.118 4.232 4.350 0.001 0.000 0.270 91 T C 1.800 176.307 174.700 -0.322 0.000 1.088 91 T CA 1.131 62.579 62.100 -1.088 0.000 1.127 91 T CB -0.165 68.198 68.868 -0.842 0.000 0.883 91 T HN 0.475 nan 8.240 nan 0.000 0.493 92 K N 0.882 121.154 120.400 -0.214 0.000 2.362 92 K HA 0.038 4.358 4.320 0.001 0.000 0.200 92 K C 1.859 178.466 176.600 0.012 0.000 1.046 92 K CA 0.574 56.828 56.287 -0.055 0.000 0.952 92 K CB 0.011 32.446 32.500 -0.110 0.000 0.753 92 K HN 0.152 nan 8.250 nan 0.000 0.466 93 K N -0.059 120.325 120.400 -0.027 0.000 2.379 93 K HA 0.052 4.372 4.320 0.001 0.000 0.194 93 K C 0.137 176.843 176.600 0.176 0.000 1.031 93 K CA 0.090 56.414 56.287 0.062 0.000 1.037 93 K CB 0.096 32.631 32.500 0.059 0.000 0.824 93 K HN 0.135 nan 8.250 nan 0.000 0.516 94 W N 2.530 123.772 121.300 -0.096 0.000 2.079 94 W HA 0.124 4.785 4.660 0.001 0.000 0.354 94 W C 0.769 177.012 176.519 -0.460 0.000 1.302 94 W CA -0.618 56.532 57.345 -0.324 0.000 1.281 94 W CB 0.187 29.338 29.460 -0.515 0.000 1.165 94 W HN -0.284 nan 8.180 nan 0.000 0.603 95 K N 1.483 121.672 120.400 -0.352 0.000 2.156 95 K HA 0.449 4.769 4.320 0.001 0.000 0.254 95 K C -1.109 175.149 176.600 -0.569 0.000 0.950 95 K CA -0.984 55.132 56.287 -0.285 0.000 0.849 95 K CB 1.122 33.547 32.500 -0.126 0.000 1.100 95 K HN 0.198 nan 8.250 nan 0.000 0.434 96 F N 3.306 123.285 119.950 0.048 0.000 2.550 96 F HA 0.218 4.745 4.527 0.001 0.000 0.348 96 F C -1.816 173.984 175.800 -0.000 0.000 1.219 96 F CA -1.780 56.237 58.000 0.028 0.000 1.203 96 F CB 1.035 40.062 39.000 0.044 0.000 1.436 96 F HN 0.204 nan 8.300 nan 0.000 0.541 97 P HA 0.062 nan 4.420 nan 0.000 0.274 97 P C -0.691 176.635 177.300 0.043 0.000 1.231 97 P CA -0.346 62.779 63.100 0.042 0.000 0.790 97 P CB 1.068 32.762 31.700 -0.011 0.000 0.951 98 Q N 1.055 120.870 119.800 0.026 0.000 2.295 98 Q HA 0.334 4.674 4.340 0.001 0.000 0.259 98 Q C -0.424 175.585 176.000 0.015 0.000 0.976 98 Q CA -0.296 55.518 55.803 0.018 0.000 0.923 98 Q CB 0.999 29.742 28.738 0.008 0.000 1.185 98 Q HN 0.222 nan 8.270 nan 0.000 0.410 99 V N 0.652 120.582 119.914 0.026 0.000 2.531 99 V HA 0.480 4.600 4.120 0.001 0.000 0.301 99 V C 0.919 177.058 176.094 0.074 0.000 1.034 99 V CA -0.317 62.000 62.300 0.029 0.000 0.865 99 V CB 1.613 33.454 31.823 0.030 0.000 0.995 99 V HN 0.973 nan 8.190 nan 0.000 0.424 100 G N 3.380 112.217 108.800 0.062 0.000 2.321 100 G HA2 0.022 3.983 3.960 0.001 0.000 0.287 100 G HA3 0.022 3.983 3.960 0.001 0.000 0.287 100 G C 1.211 176.263 174.900 0.253 0.000 1.018 100 G CA 0.930 46.149 45.100 0.199 0.000 0.855 100 G HN 2.409 nan 8.290 nan 0.000 0.507 101 G N -2.440 106.430 108.800 0.117 0.000 2.179 101 G HA2 -0.186 3.775 3.960 0.001 0.000 0.260 101 G HA3 -0.186 3.775 3.960 0.001 0.000 0.260 101 G C 0.304 175.220 174.900 0.026 0.000 0.977 101 G CA 0.808 45.949 45.100 0.068 0.000 0.641 101 G HN 1.370 nan 8.290 nan 0.000 0.533 102 L N -0.031 121.211 121.223 0.032 0.000 2.301 102 L HA 0.669 5.009 4.340 0.001 0.000 0.264 102 L C 0.350 177.214 176.870 -0.009 0.000 1.016 102 L CA -1.034 53.800 54.840 -0.010 0.000 0.821 102 L CB 2.068 44.116 42.059 -0.018 0.000 1.346 102 L HN 0.012 nan 8.230 nan 0.000 0.429 103 T N 0.690 115.227 114.554 -0.029 0.000 2.729 103 T HA 0.270 4.621 4.350 0.001 0.000 0.296 103 T C -0.027 174.698 174.700 0.041 0.000 0.928 103 T CA 0.018 62.124 62.100 0.010 0.000 1.045 103 T CB 0.976 69.829 68.868 -0.024 0.000 0.902 103 T HN 0.537 nan 8.240 nan 0.000 0.500 104 S N 2.785 118.528 115.700 0.072 0.000 2.786 104 S HA 0.794 5.264 4.470 0.001 0.000 0.307 104 S C -0.670 173.999 174.600 0.116 0.000 1.121 104 S CA -0.859 57.376 58.200 0.059 0.000 0.975 104 S CB 0.559 63.774 63.200 0.024 0.000 1.220 104 S HN 0.574 nan 8.310 nan 0.000 0.550 105 I N 1.765 122.343 120.570 0.013 0.000 2.466 105 I HA 0.402 4.573 4.170 0.001 0.000 0.289 105 I C -0.264 175.720 176.117 -0.223 0.000 1.026 105 I CA -0.742 60.475 61.300 -0.139 0.000 1.078 105 I CB 1.876 39.766 38.000 -0.183 0.000 1.249 105 I HN 0.544 nan 8.210 nan 0.000 0.429 106 K N 5.138 125.363 120.400 -0.292 0.000 2.401 106 K HA 0.018 4.339 4.320 0.001 0.000 0.278 106 K C -0.527 175.921 176.600 -0.253 0.000 1.018 106 K CA -0.283 55.884 56.287 -0.200 0.000 0.981 106 K CB 0.741 33.130 32.500 -0.187 0.000 0.933 106 K HN 0.555 nan 8.250 nan 0.000 0.477 107 W N 3.438 124.613 121.300 -0.209 0.000 2.343 107 W HA 0.146 4.807 4.660 0.001 0.000 0.337 107 W C -0.609 175.739 176.519 -0.285 0.000 1.320 107 W CA 1.046 58.269 57.345 -0.204 0.000 1.290 107 W CB 0.252 29.695 29.460 -0.028 0.000 1.206 107 W HN 0.635 nan 8.180 nan 0.000 0.565 108 A N 5.228 127.248 122.820 -1.335 0.000 2.583 108 A HA 0.267 4.588 4.320 0.001 0.000 0.298 108 A C -0.395 176.372 177.584 -1.362 0.000 1.055 108 A CA -0.369 50.971 52.037 -1.161 0.000 0.714 108 A CB 0.681 19.181 19.000 -0.832 0.000 1.277 108 A HN 0.693 nan 8.150 nan 0.000 0.406 109 D N 2.123 122.009 120.400 -0.856 0.000 2.686 109 D HA -0.186 4.455 4.640 0.001 0.000 0.235 109 D C 0.137 176.166 176.300 -0.453 0.000 1.160 109 D CA 1.661 55.403 54.000 -0.430 0.000 0.645 109 D CB -0.903 39.850 40.800 -0.077 0.000 1.039 109 D HN 0.862 nan 8.370 nan 0.000 0.423 110 N N -0.643 117.663 118.700 -0.657 0.000 2.708 110 N HA -0.250 4.491 4.740 0.001 0.000 0.249 110 N C 0.530 175.966 175.510 -0.123 0.000 1.097 110 N CA 1.254 54.266 53.050 -0.064 0.000 0.710 110 N CB -1.630 36.968 38.487 0.186 0.000 1.032 110 N HN 0.677 nan 8.380 nan 0.000 0.551 111 N N -0.375 117.969 118.700 -0.595 0.000 2.421 111 N HA 0.004 4.745 4.740 0.001 0.000 0.201 111 N C 1.420 176.717 175.510 -0.356 0.000 1.198 111 N CA 0.447 53.196 53.050 -0.502 0.000 0.838 111 N CB -1.033 36.835 38.487 -1.031 0.000 1.011 111 N HN 0.548 nan 8.380 nan 0.000 0.463 112 C N -1.349 117.902 119.300 -0.083 0.000 2.432 112 C HA -0.004 4.456 4.460 0.001 0.000 0.280 112 C C 2.442 177.459 174.990 0.044 0.000 1.353 112 C CA 0.099 59.119 59.018 0.003 0.000 1.766 112 C CB -2.008 25.721 27.740 -0.017 0.000 1.924 112 C HN 0.553 nan 8.230 nan 0.000 0.509 113 Y N 1.345 121.658 120.300 0.022 0.000 2.293 113 Y HA 0.125 4.676 4.550 0.001 0.000 0.291 113 Y C 2.113 177.924 175.900 -0.148 0.000 1.137 113 Y CA 0.901 58.894 58.100 -0.178 0.000 1.202 113 Y CB -0.828 37.549 38.460 -0.139 0.000 0.990 113 Y HN 0.210 nan 8.280 nan 0.000 0.537 114 L N -0.151 120.576 121.223 -0.827 0.000 2.109 114 L HA -0.139 4.202 4.340 0.001 0.000 0.207 114 L C 2.889 179.624 176.870 -0.225 0.000 1.086 114 L CA 1.358 55.845 54.840 -0.587 0.000 0.760 114 L CB -0.644 41.093 42.059 -0.537 0.000 0.910 114 L HN 0.357 nan 8.230 nan 0.000 0.437 115 S N -0.735 114.852 115.700 -0.188 0.000 2.368 115 S HA -0.186 4.284 4.470 0.001 0.000 0.225 115 S C 2.248 176.795 174.600 -0.089 0.000 1.030 115 S CA 1.787 59.934 58.200 -0.089 0.000 0.999 115 S CB -0.056 63.099 63.200 -0.074 0.000 0.844 115 S HN 0.355 nan 8.310 nan 0.000 0.459 116 S N 0.384 116.038 115.700 -0.075 0.000 2.382 116 S HA -0.048 4.423 4.470 0.001 0.000 0.228 116 S C 1.831 176.390 174.600 -0.068 0.000 1.027 116 S CA 1.212 59.392 58.200 -0.033 0.000 0.991 116 S CB -0.332 62.873 63.200 0.008 0.000 0.823 116 S HN 0.405 nan 8.310 nan 0.000 0.469 117 V N 1.568 121.435 119.914 -0.078 0.000 2.358 117 V HA -0.114 4.007 4.120 0.001 0.000 0.246 117 V C 2.216 178.295 176.094 -0.025 0.000 1.047 117 V CA 1.447 63.726 62.300 -0.034 0.000 1.035 117 V CB -0.541 31.271 31.823 -0.018 0.000 0.658 117 V HN 0.381 nan 8.190 nan 0.000 0.452 118 L N -0.399 120.825 121.223 0.001 0.000 2.046 118 L HA -0.128 4.212 4.340 0.001 0.000 0.208 118 L C 2.166 179.003 176.870 -0.054 0.000 1.077 118 L CA 1.868 56.753 54.840 0.076 0.000 0.747 118 L CB -0.522 41.611 42.059 0.123 0.000 0.896 118 L HN 0.197 nan 8.230 nan 0.000 0.432 119 L N -0.833 120.265 121.223 -0.208 0.000 2.046 119 L HA -0.167 4.173 4.340 0.001 0.000 0.208 119 L C 2.666 179.280 176.870 -0.427 0.000 1.077 119 L CA 1.202 55.788 54.840 -0.424 0.000 0.747 119 L CB -0.928 40.598 42.059 -0.888 0.000 0.896 119 L HN 0.364 nan 8.230 nan 0.000 0.432 120 A N 0.178 122.765 122.820 -0.388 0.000 1.858 120 A HA -0.179 4.141 4.320 0.001 0.000 0.216 120 A C 2.257 179.591 177.584 -0.417 0.000 1.190 120 A CA 1.438 53.211 52.037 -0.441 0.000 0.617 120 A CB -0.826 17.745 19.000 -0.716 0.000 0.827 120 A HN 0.332 nan 8.150 nan 0.000 0.443 121 L N -0.697 120.371 121.223 -0.259 0.000 2.043 121 L HA -0.317 4.023 4.340 0.001 0.000 0.212 121 L C 2.836 179.681 176.870 -0.040 0.000 1.075 121 L CA 1.885 56.630 54.840 -0.159 0.000 0.752 121 L CB -0.641 41.407 42.059 -0.018 0.000 0.891 121 L HN 0.512 nan 8.230 nan 0.000 0.432 122 Q N -0.606 119.187 119.800 -0.011 0.000 2.364 122 Q HA -0.228 4.113 4.340 0.001 0.000 0.209 122 Q C 1.766 177.715 176.000 -0.085 0.000 0.977 122 Q CA 1.082 56.868 55.803 -0.028 0.000 0.885 122 Q CB -0.023 28.661 28.738 -0.090 0.000 0.941 122 Q HN 0.614 nan 8.270 nan 0.000 0.464 123 Q N -0.407 119.311 119.800 -0.137 0.000 2.282 123 Q HA 0.192 4.532 4.340 0.001 0.000 0.206 123 Q C -0.165 175.749 176.000 -0.143 0.000 0.878 123 Q CA -0.032 55.691 55.803 -0.133 0.000 0.944 123 Q CB 0.659 29.316 28.738 -0.135 0.000 1.100 123 Q HN 0.266 nan 8.270 nan 0.000 0.509 124 L N 0.449 121.557 121.223 -0.192 0.000 2.334 124 L HA 0.387 4.727 4.340 0.001 0.000 0.270 124 L C 0.075 176.889 176.870 -0.093 0.000 1.018 124 L CA -0.738 53.971 54.840 -0.218 0.000 0.811 124 L CB 1.503 43.222 42.059 -0.566 0.000 1.271 124 L HN 0.007 nan 8.230 nan 0.000 0.443 125 E N 2.000 122.199 120.200 -0.002 0.000 2.001 125 E HA 0.392 4.742 4.350 0.001 0.000 0.279 125 E C -1.572 175.052 176.600 0.041 0.000 1.045 125 E CA -0.224 56.198 56.400 0.036 0.000 0.833 125 E CB 1.340 31.082 29.700 0.070 0.000 1.077 125 E HN 0.363 nan 8.360 nan 0.000 0.397 126 V N 4.920 124.816 119.914 -0.029 0.000 2.888 126 V HA 0.548 4.668 4.120 0.001 0.000 0.309 126 V C -1.674 174.294 176.094 -0.209 0.000 1.114 126 V CA -0.657 61.563 62.300 -0.133 0.000 0.940 126 V CB 2.063 33.715 31.823 -0.286 0.000 1.021 126 V HN 0.699 nan 8.190 nan 0.000 0.426 127 K N 4.339 124.564 120.400 -0.292 0.000 2.469 127 K HA 0.678 4.999 4.320 0.001 0.000 0.254 127 K C -1.829 174.530 176.600 -0.402 0.000 0.939 127 K CA -0.669 55.479 56.287 -0.231 0.000 0.812 127 K CB 2.235 34.708 32.500 -0.046 0.000 1.301 127 K HN 0.384 nan 8.250 nan 0.000 0.433 128 F N 1.185 121.133 119.950 -0.003 0.000 2.432 128 F HA 0.333 4.861 4.527 0.001 0.000 0.329 128 F C 1.412 177.180 175.800 -0.053 0.000 1.076 128 F CA -0.776 57.203 58.000 -0.035 0.000 1.018 128 F CB 1.335 40.301 39.000 -0.058 0.000 1.201 128 F HN 0.587 nan 8.300 nan 0.000 0.489 129 N N 0.973 119.755 118.700 0.138 0.000 2.251 129 N HA 0.026 4.766 4.740 0.001 0.000 0.181 129 N C 0.360 175.757 175.510 -0.188 0.000 1.019 129 N CA 0.545 53.623 53.050 0.045 0.000 0.862 129 N CB -0.209 38.363 38.487 0.141 0.000 0.992 129 N HN 0.552 nan 8.380 nan 0.000 0.429 130 A N 2.209 124.797 122.820 -0.386 0.000 2.492 130 A HA 0.238 4.559 4.320 0.001 0.000 0.254 130 A C -1.378 175.883 177.584 -0.538 0.000 1.091 130 A CA -0.955 50.575 52.037 -0.844 0.000 0.768 130 A CB 0.323 18.952 19.000 -0.619 0.000 1.028 130 A HN 0.024 nan 8.150 nan 0.000 0.498 131 P HA -0.210 nan 4.420 nan 0.000 0.217 131 P C 1.630 178.495 177.300 -0.725 0.000 1.148 131 P CA 2.107 64.930 63.100 -0.462 0.000 0.828 131 P CB 0.212 31.735 31.700 -0.296 0.000 0.783 132 A N -0.807 121.282 122.820 -1.218 0.000 1.902 132 A HA -0.160 4.160 4.320 0.001 0.000 0.217 132 A C 2.184 179.561 177.584 -0.345 0.000 1.181 132 A CA 1.418 52.816 52.037 -1.065 0.000 0.623 132 A CB -1.564 16.881 19.000 -0.925 0.000 0.818 132 A HN 0.137 nan 8.150 nan 0.000 0.443 133 L N -0.941 120.110 121.223 -0.286 0.000 2.109 133 L HA -0.199 4.142 4.340 0.001 0.000 0.207 133 L C 2.881 179.730 176.870 -0.036 0.000 1.086 133 L CA 1.218 55.939 54.840 -0.198 0.000 0.760 133 L CB -0.507 41.260 42.059 -0.487 0.000 0.910 133 L HN 0.491 nan 8.230 nan 0.000 0.437 134 Q N -0.106 119.687 119.800 -0.012 0.000 2.084 134 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 134 Q C 2.029 178.084 176.000 0.092 0.000 0.978 134 Q CA 1.547 57.416 55.803 0.109 0.000 0.844 134 Q CB -0.098 28.661 28.738 0.035 0.000 0.898 134 Q HN 0.540 nan 8.270 nan 0.000 0.426 135 E N 0.698 120.909 120.200 0.018 0.000 2.047 135 E HA -0.140 4.211 4.350 0.001 0.000 0.191 135 E C 2.011 178.674 176.600 0.105 0.000 0.987 135 E CA 0.907 57.343 56.400 0.061 0.000 0.799 135 E CB -0.114 29.627 29.700 0.068 0.000 0.752 135 E HN 0.344 nan 8.360 nan 0.000 0.449 136 A N 0.619 123.503 122.820 0.106 0.000 1.930 136 A HA -0.192 4.128 4.320 0.001 0.000 0.217 136 A C 2.002 179.614 177.584 0.047 0.000 1.175 136 A CA 1.119 53.244 52.037 0.148 0.000 0.627 136 A CB -0.582 18.573 19.000 0.259 0.000 0.815 136 A HN 0.348 nan 8.150 nan 0.000 0.443 137 Y N -1.265 118.902 120.300 -0.221 0.000 2.263 137 Y HA -0.182 4.368 4.550 0.001 0.000 0.292 137 Y C 2.106 177.814 175.900 -0.321 0.000 1.130 137 Y CA 1.207 58.927 58.100 -0.635 0.000 1.179 137 Y CB -0.809 37.377 38.460 -0.458 0.000 0.998 137 Y HN 0.448 nan 8.280 nan 0.000 0.532 138 Y N 0.982 121.109 120.300 -0.288 0.000 2.097 138 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 138 Y C 2.506 178.233 175.900 -0.288 0.000 1.152 138 Y CA 2.269 60.188 58.100 -0.301 0.000 1.136 138 Y CB -0.403 37.969 38.460 -0.147 0.000 0.975 138 Y HN 0.003 nan 8.280 nan 0.000 0.498 139 R N -0.210 120.218 120.500 -0.120 0.000 2.096 139 R HA -0.145 4.196 4.340 0.001 0.000 0.235 139 R C 2.499 178.627 176.300 -0.286 0.000 1.127 139 R CA 1.117 57.119 56.100 -0.164 0.000 0.968 139 R CB -0.636 29.641 30.300 -0.039 0.000 0.861 139 R HN 0.437 nan 8.270 nan 0.000 0.440 140 A N 1.295 123.916 122.820 -0.330 0.000 1.898 140 A HA -0.156 4.164 4.320 0.001 0.000 0.216 140 A C 2.053 179.397 177.584 -0.400 0.000 1.181 140 A CA 1.165 52.990 52.037 -0.352 0.000 0.620 140 A CB -0.324 18.459 19.000 -0.363 0.000 0.819 140 A HN 0.205 nan 8.150 nan 0.000 0.442 141 R N -0.535 119.619 120.500 -0.577 0.000 2.193 141 R HA -0.020 4.321 4.340 0.001 0.000 0.229 141 R C 2.005 178.062 176.300 -0.405 0.000 1.110 141 R CA 0.988 56.768 56.100 -0.533 0.000 0.988 141 R CB -0.313 29.563 30.300 -0.706 0.000 0.871 141 R HN 0.494 nan 8.270 nan 0.000 0.458 142 A N -0.429 122.137 122.820 -0.423 0.000 2.218 142 A HA 0.253 4.574 4.320 0.001 0.000 0.209 142 A C 1.411 178.872 177.584 -0.205 0.000 1.168 142 A CA 0.812 52.658 52.037 -0.319 0.000 0.804 142 A CB 0.185 18.974 19.000 -0.351 0.000 0.834 142 A HN 0.425 nan 8.150 nan 0.000 0.482 143 G N -0.701 107.978 108.800 -0.202 0.000 2.184 143 G HA2 -0.183 3.777 3.960 0.001 0.000 0.206 143 G HA3 -0.183 3.777 3.960 0.001 0.000 0.206 143 G C -0.068 174.741 174.900 -0.152 0.000 0.995 143 G CA 0.258 45.283 45.100 -0.125 0.000 0.651 143 G HN 0.558 nan 8.290 nan 0.000 0.511 144 D N 0.748 121.017 120.400 -0.219 0.000 2.514 144 D HA 0.679 5.320 4.640 0.001 0.000 0.267 144 D C 1.129 177.199 176.300 -0.383 0.000 1.165 144 D CA 0.335 54.189 54.000 -0.243 0.000 0.958 144 D CB 0.265 40.986 40.800 -0.132 0.000 0.992 144 D HN 0.452 nan 8.370 nan 0.000 0.506 145 A N 2.129 124.471 122.820 -0.797 0.000 2.307 145 A HA 0.463 4.784 4.320 0.001 0.000 0.218 145 A C 1.990 179.206 177.584 -0.614 0.000 1.228 145 A CA 0.566 52.159 52.037 -0.740 0.000 0.857 145 A CB -0.057 18.505 19.000 -0.730 0.000 0.897 145 A HN 0.500 nan 8.150 nan 0.000 0.495 146 A N 1.304 123.822 122.820 -0.503 0.000 1.883 146 A HA -0.233 4.088 4.320 0.001 0.000 0.217 146 A C 1.900 179.457 177.584 -0.044 0.000 1.186 146 A CA 2.035 54.023 52.037 -0.081 0.000 0.624 146 A CB -0.579 18.425 19.000 0.008 0.000 0.822 146 A HN 0.519 nan 8.150 nan 0.000 0.444 147 N N -0.998 117.698 118.700 -0.006 0.000 2.069 147 N HA -0.140 4.600 4.740 0.001 0.000 0.191 147 N C 1.369 176.982 175.510 0.171 0.000 1.031 147 N CA 1.546 54.674 53.050 0.130 0.000 0.852 147 N CB -0.639 37.943 38.487 0.158 0.000 1.018 147 N HN 0.498 nan 8.380 nan 0.000 0.423 148 F N 1.266 121.195 119.950 -0.034 0.000 2.134 148 F HA -0.171 4.356 4.527 0.001 0.000 0.299 148 F C 2.191 177.977 175.800 -0.024 0.000 1.097 148 F CA 0.879 58.855 58.000 -0.039 0.000 1.264 148 F CB -0.540 38.442 39.000 -0.031 0.000 1.001 148 F HN 0.032 nan 8.300 nan 0.000 0.479 149 C N 0.186 119.488 119.300 0.002 0.000 2.429 149 C HA -0.084 4.377 4.460 0.001 0.000 0.277 149 C C 3.155 178.066 174.990 -0.132 0.000 1.262 149 C CA 1.103 60.091 59.018 -0.050 0.000 1.733 149 C CB -1.802 26.040 27.740 0.169 0.000 2.010 149 C HN 0.606 nan 8.230 nan 0.000 0.483 150 A N 0.213 122.977 122.820 -0.095 0.000 1.933 150 A HA -0.082 4.239 4.320 0.001 0.000 0.218 150 A C 2.109 179.661 177.584 -0.054 0.000 1.175 150 A CA 1.372 53.371 52.037 -0.064 0.000 0.628 150 A CB -0.551 18.452 19.000 0.006 0.000 0.814 150 A HN 0.618 nan 8.150 nan 0.000 0.444 151 L N -0.643 120.502 121.223 -0.131 0.000 2.056 151 L HA -0.149 4.192 4.340 0.001 0.000 0.207 151 L C 2.448 179.232 176.870 -0.143 0.000 1.078 151 L CA 1.074 55.743 54.840 -0.285 0.000 0.749 151 L CB -0.500 41.427 42.059 -0.220 0.000 0.901 151 L HN 0.372 nan 8.230 nan 0.000 0.433 152 I N -0.211 120.200 120.570 -0.264 0.000 2.208 152 I HA -0.344 3.826 4.170 0.001 0.000 0.245 152 I C 2.432 178.512 176.117 -0.061 0.000 1.097 152 I CA 1.471 62.650 61.300 -0.201 0.000 1.363 152 I CB -0.263 37.539 38.000 -0.330 0.000 1.051 152 I HN 0.215 nan 8.210 nan 0.000 0.413 153 L N 0.415 121.583 121.223 -0.090 0.000 1.994 153 L HA -0.212 4.128 4.340 0.001 0.000 0.208 153 L C 2.869 179.678 176.870 -0.102 0.000 1.071 153 L CA 1.557 56.364 54.840 -0.055 0.000 0.745 153 L CB -0.791 41.227 42.059 -0.070 0.000 0.892 153 L HN 0.235 nan 8.230 nan 0.000 0.431 154 A N -0.841 121.846 122.820 -0.221 0.000 1.902 154 A HA -0.244 4.077 4.320 0.001 0.000 0.217 154 A C 2.066 179.571 177.584 -0.133 0.000 1.181 154 A CA 1.579 53.381 52.037 -0.393 0.000 0.623 154 A CB -0.938 17.466 19.000 -0.992 0.000 0.818 154 A HN 0.396 nan 8.150 nan 0.000 0.443 155 Y N 0.527 120.860 120.300 0.056 0.000 2.421 155 Y HA -0.067 4.484 4.550 0.001 0.000 0.292 155 Y C 2.576 178.471 175.900 -0.009 0.000 1.136 155 Y CA 1.335 59.508 58.100 0.122 0.000 1.255 155 Y CB -0.105 38.339 38.460 -0.026 0.000 0.991 155 Y HN 0.265 nan 8.280 nan 0.000 0.552 156 S N -0.461 115.259 115.700 0.033 0.000 2.575 156 S HA -0.008 4.462 4.470 0.001 0.000 0.215 156 S C 0.257 174.735 174.600 -0.203 0.000 0.966 156 S CA 0.149 58.215 58.200 -0.225 0.000 0.911 156 S CB -0.241 62.913 63.200 -0.076 0.000 0.780 156 S HN 0.488 nan 8.310 nan 0.000 0.514 157 N N 1.508 120.159 118.700 -0.082 0.000 2.754 157 N HA -0.134 4.606 4.740 0.001 0.000 0.248 157 N C -0.749 174.736 175.510 -0.042 0.000 1.093 157 N CA 0.948 53.965 53.050 -0.054 0.000 0.699 157 N CB -1.028 37.435 38.487 -0.040 0.000 1.016 157 N HN 0.503 nan 8.380 nan 0.000 0.552 158 K N 0.320 120.700 120.400 -0.032 0.000 2.318 158 K HA 0.520 4.840 4.320 0.001 0.000 0.249 158 K C 0.474 177.073 176.600 -0.001 0.000 0.942 158 K CA -0.568 55.722 56.287 0.005 0.000 0.808 158 K CB 1.846 34.382 32.500 0.061 0.000 1.189 158 K HN 0.175 nan 8.250 nan 0.000 0.428 159 T N -2.549 112.011 114.554 0.009 0.000 2.940 159 T HA 0.328 4.679 4.350 0.001 0.000 0.288 159 T C 0.223 174.926 174.700 0.005 0.000 1.033 159 T CA -0.851 61.241 62.100 -0.014 0.000 1.033 159 T CB 1.227 70.082 68.868 -0.021 0.000 1.079 159 T HN 0.156 nan 8.240 nan 0.000 0.496 160 V N 2.306 122.187 119.914 -0.054 0.000 2.557 160 V HA 0.400 4.521 4.120 0.001 0.000 0.301 160 V C 1.723 177.786 176.094 -0.052 0.000 1.026 160 V CA 1.779 64.044 62.300 -0.059 0.000 1.137 160 V CB -0.197 31.447 31.823 -0.297 0.000 0.917 160 V HN 1.451 nan 8.190 nan 0.000 0.484 161 G N 3.773 112.597 108.800 0.040 0.000 2.259 161 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 161 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 161 G C 0.113 175.059 174.900 0.076 0.000 1.001 161 G CA -0.011 45.107 45.100 0.030 0.000 0.627 161 G HN 0.622 nan 8.290 nan 0.000 0.501 162 E N 0.684 120.935 120.200 0.086 0.000 2.366 162 E HA 0.491 4.842 4.350 0.001 0.000 0.266 162 E C 0.547 177.193 176.600 0.076 0.000 1.051 162 E CA -0.397 56.049 56.400 0.076 0.000 0.884 162 E CB 0.971 30.702 29.700 0.052 0.000 1.006 162 E HN 0.361 nan 8.360 nan 0.000 0.417 163 L N 1.601 122.839 121.223 0.026 0.000 2.417 163 L HA 0.370 4.710 4.340 0.001 0.000 0.268 163 L C 0.733 177.388 176.870 -0.358 0.000 1.158 163 L CA -0.143 54.655 54.840 -0.069 0.000 0.819 163 L CB 0.728 42.770 42.059 -0.028 0.000 1.112 163 L HN 0.583 nan 8.230 nan 0.000 0.458 164 G N 0.757 109.048 108.800 -0.849 0.000 2.680 164 G HA2 0.459 4.419 3.960 0.001 0.000 0.290 164 G HA3 0.459 4.419 3.960 0.001 0.000 0.290 164 G C -2.122 172.341 174.900 -0.728 0.000 1.355 164 G CA -0.350 43.977 45.100 -1.288 0.000 0.903 164 G HN 0.557 nan 8.290 nan 0.000 0.474 165 D N -0.637 119.516 120.400 -0.412 0.000 2.375 165 D HA 0.444 5.084 4.640 0.001 0.000 0.247 165 D C 1.194 177.453 176.300 -0.068 0.000 1.061 165 D CA -0.635 53.289 54.000 -0.126 0.000 0.834 165 D CB 2.268 43.010 40.800 -0.096 0.000 1.247 165 D HN 0.047 nan 8.370 nan 0.000 0.489 166 V N 4.311 124.115 119.914 -0.184 0.000 2.295 166 V HA -0.190 3.930 4.120 0.001 0.000 0.246 166 V C 2.467 178.568 176.094 0.012 0.000 1.049 166 V CA 1.794 64.006 62.300 -0.146 0.000 1.024 166 V CB -0.524 31.087 31.823 -0.353 0.000 0.648 166 V HN 0.664 nan 8.190 nan 0.000 0.447 167 R N -0.147 120.358 120.500 0.009 0.000 2.083 167 R HA -0.212 4.128 4.340 0.001 0.000 0.237 167 R C 2.326 178.640 176.300 0.024 0.000 1.137 167 R CA 2.142 58.253 56.100 0.017 0.000 0.951 167 R CB -0.211 30.082 30.300 -0.011 0.000 0.851 167 R HN 0.636 nan 8.270 nan 0.000 0.434 168 E N -1.036 119.179 120.200 0.025 0.000 2.106 168 E HA -0.129 4.221 4.350 0.001 0.000 0.192 168 E C 1.880 178.565 176.600 0.142 0.000 0.984 168 E CA 1.725 58.150 56.400 0.042 0.000 0.806 168 E CB 0.026 29.767 29.700 0.067 0.000 0.750 168 E HN 0.382 nan 8.360 nan 0.000 0.458 169 T N 1.080 115.741 114.554 0.178 0.000 2.777 169 T HA -0.106 4.244 4.350 0.001 0.000 0.266 169 T C 1.812 176.629 174.700 0.196 0.000 1.040 169 T CA 0.811 63.060 62.100 0.249 0.000 1.141 169 T CB -0.020 69.010 68.868 0.271 0.000 0.868 169 T HN 0.066 nan 8.240 nan 0.000 0.444 170 M N 1.320 121.008 119.600 0.147 0.000 2.159 170 M HA -0.072 4.408 4.480 0.001 0.000 0.263 170 M C 2.488 178.865 176.300 0.128 0.000 1.063 170 M CA 1.433 56.824 55.300 0.152 0.000 1.110 170 M CB -1.509 31.201 32.600 0.183 0.000 1.374 170 M HN 0.260 nan 8.290 nan 0.000 0.411 171 T N -0.681 113.909 114.554 0.060 0.000 2.708 171 T HA -0.167 4.183 4.350 0.001 0.000 0.266 171 T C 1.713 176.392 174.700 -0.035 0.000 1.037 171 T CA 1.217 63.302 62.100 -0.024 0.000 1.146 171 T CB -0.433 68.358 68.868 -0.129 0.000 0.865 171 T HN 0.370 nan 8.240 nan 0.000 0.435 172 H N 0.699 119.824 119.070 0.091 0.000 2.321 172 H HA 0.062 4.618 4.556 0.001 0.000 0.300 172 H C 2.424 177.844 175.328 0.153 0.000 1.087 172 H CA 1.047 57.164 56.048 0.115 0.000 1.319 172 H CB -0.528 29.316 29.762 0.138 0.000 1.379 172 H HN 0.270 nan 8.280 nan 0.000 0.501 173 L N 0.387 121.767 121.223 0.261 0.000 2.017 173 L HA -0.170 4.171 4.340 0.001 0.000 0.208 173 L C 2.584 179.636 176.870 0.305 0.000 1.073 173 L CA 0.723 55.707 54.840 0.240 0.000 0.745 173 L CB -0.341 41.839 42.059 0.202 0.000 0.894 173 L HN 0.181 nan 8.230 nan 0.000 0.432 174 L N -0.782 120.566 121.223 0.208 0.000 2.265 174 L HA -0.209 4.131 4.340 0.001 0.000 0.215 174 L C 2.592 179.505 176.870 0.072 0.000 1.117 174 L CA 0.715 55.641 54.840 0.143 0.000 0.782 174 L CB -0.505 41.636 42.059 0.136 0.000 0.914 174 L HN 0.395 nan 8.230 nan 0.000 0.441 175 Q N -0.639 119.176 119.800 0.023 0.000 2.291 175 Q HA -0.145 4.196 4.340 0.001 0.000 0.206 175 Q C 1.300 177.163 176.000 -0.227 0.000 0.976 175 Q CA 1.036 56.769 55.803 -0.116 0.000 0.875 175 Q CB -0.049 28.583 28.738 -0.176 0.000 0.927 175 Q HN 0.681 nan 8.270 nan 0.000 0.450 176 H N -1.088 118.010 119.070 0.047 0.000 2.549 176 H HA 0.389 4.945 4.556 0.001 0.000 0.279 176 H C 0.275 175.700 175.328 0.161 0.000 1.018 176 H CA 0.084 56.157 56.048 0.042 0.000 1.175 176 H CB 0.602 30.269 29.762 -0.158 0.000 1.485 176 H HN 0.061 nan 8.280 nan 0.000 0.543 177 A N 1.304 124.216 122.820 0.153 0.000 2.279 177 A HA 0.184 4.505 4.320 0.001 0.000 0.303 177 A C 0.523 178.083 177.584 -0.041 0.000 1.108 177 A CA -0.613 51.385 52.037 -0.065 0.000 0.830 177 A CB 0.612 19.462 19.000 -0.250 0.000 1.106 177 A HN 0.217 nan 8.150 nan 0.000 0.493 178 N N 1.483 120.137 118.700 -0.077 0.000 2.482 178 N HA 0.225 4.966 4.740 0.001 0.000 0.242 178 N C -0.707 174.780 175.510 -0.039 0.000 1.100 178 N CA 0.049 53.079 53.050 -0.034 0.000 0.946 178 N CB -0.131 38.341 38.487 -0.024 0.000 1.227 178 N HN 0.532 nan 8.380 nan 0.000 0.508 179 L N 3.226 124.432 121.223 -0.029 0.000 3.154 179 L HA 0.183 4.524 4.340 0.001 0.000 0.266 179 L C 1.709 178.562 176.870 -0.028 0.000 1.300 179 L CA -0.171 54.651 54.840 -0.031 0.000 1.028 179 L CB 0.218 42.258 42.059 -0.033 0.000 1.412 179 L HN 0.572 nan 8.230 nan 0.000 0.564 180 E N -1.095 119.093 120.200 -0.020 0.000 2.268 180 E HA -0.119 4.232 4.350 0.001 0.000 0.195 180 E C 1.248 177.839 176.600 -0.016 0.000 0.995 180 E CA 1.091 57.481 56.400 -0.016 0.000 0.836 180 E CB 0.095 29.789 29.700 -0.010 0.000 0.763 180 E HN 0.323 nan 8.360 nan 0.000 0.491 181 S N 0.418 116.108 115.700 -0.017 0.000 2.548 181 S HA 0.284 4.755 4.470 0.001 0.000 0.215 181 S C 0.668 175.254 174.600 -0.023 0.000 0.976 181 S CA 0.073 58.264 58.200 -0.015 0.000 0.908 181 S CB 0.567 63.761 63.200 -0.010 0.000 0.781 181 S HN 0.459 nan 8.310 nan 0.000 0.519 182 A N 2.369 125.166 122.820 -0.037 0.000 2.454 182 A HA 0.499 4.820 4.320 0.001 0.000 0.260 182 A C 0.203 177.764 177.584 -0.038 0.000 1.106 182 A CA 0.050 52.053 52.037 -0.057 0.000 0.780 182 A CB 0.180 19.124 19.000 -0.094 0.000 1.044 182 A HN 0.301 nan 8.150 nan 0.000 0.498 183 K N 2.013 122.396 120.400 -0.028 0.000 2.501 183 K HA 0.551 4.872 4.320 0.001 0.000 0.252 183 K C -1.053 175.550 176.600 0.005 0.000 0.934 183 K CA -0.649 55.633 56.287 -0.009 0.000 0.797 183 K CB 1.637 34.136 32.500 -0.002 0.000 1.270 183 K HN 0.838 nan 8.250 nan 0.000 0.431 184 R N 3.204 123.712 120.500 0.014 0.000 2.575 184 R HA 0.480 4.820 4.340 0.001 0.000 0.293 184 R C -1.838 174.486 176.300 0.040 0.000 0.983 184 R CA -0.626 55.495 56.100 0.036 0.000 0.887 184 R CB 1.924 32.244 30.300 0.033 0.000 1.184 184 R HN 0.324 nan 8.270 nan 0.000 0.445 185 V N 6.280 126.226 119.914 0.053 0.000 2.487 185 V HA 0.457 4.577 4.120 0.001 0.000 0.298 185 V C -0.470 175.662 176.094 0.063 0.000 1.028 185 V CA -0.717 61.611 62.300 0.047 0.000 0.860 185 V CB 1.662 33.505 31.823 0.033 0.000 0.991 185 V HN 0.650 nan 8.190 nan 0.000 0.427 186 L N 4.318 125.578 121.223 0.062 0.000 2.346 186 L HA 0.630 4.970 4.340 0.001 0.000 0.276 186 L C -0.461 176.458 176.870 0.082 0.000 1.006 186 L CA -0.611 54.276 54.840 0.077 0.000 0.817 186 L CB 2.063 44.165 42.059 0.071 0.000 1.272 186 L HN 0.494 nan 8.230 nan 0.000 0.421 187 N N 1.542 120.315 118.700 0.121 0.000 2.408 187 N HA 0.490 5.231 4.740 0.001 0.000 0.280 187 N C -1.075 174.544 175.510 0.182 0.000 1.002 187 N CA -0.279 52.848 53.050 0.128 0.000 0.907 187 N CB 2.387 40.944 38.487 0.116 0.000 1.161 187 N HN 0.163 nan 8.380 nan 0.000 0.488 188 V N 2.688 122.679 119.914 0.128 0.000 2.409 188 V HA 0.421 4.541 4.120 0.001 0.000 0.291 188 V C -0.273 175.896 176.094 0.124 0.000 1.020 188 V CA -0.755 61.615 62.300 0.116 0.000 0.848 188 V CB 1.771 33.635 31.823 0.068 0.000 0.990 188 V HN 0.287 nan 8.190 nan 0.000 0.430 189 V N 4.583 124.596 119.914 0.165 0.000 2.357 189 V HA 0.386 4.507 4.120 0.001 0.000 0.284 189 V C -0.095 176.062 176.094 0.104 0.000 1.018 189 V CA -0.447 61.939 62.300 0.143 0.000 0.841 189 V CB 1.535 33.483 31.823 0.209 0.000 0.991 189 V HN 0.999 nan 8.190 nan 0.000 0.437 190 C N 5.243 124.591 119.300 0.079 0.000 2.382 190 C HA 0.408 4.868 4.460 0.001 0.000 0.327 190 C C 1.821 176.858 174.990 0.078 0.000 1.250 190 C CA -0.678 58.387 59.018 0.077 0.000 1.707 190 C CB 1.013 28.804 27.740 0.085 0.000 2.272 190 C HN 1.060 nan 8.230 nan 0.000 0.506 191 K N 2.156 122.606 120.400 0.083 0.000 2.160 191 K HA -0.219 4.102 4.320 0.001 0.000 0.206 191 K C 1.844 178.502 176.600 0.098 0.000 1.047 191 K CA 1.974 58.308 56.287 0.078 0.000 0.930 191 K CB -0.265 32.280 32.500 0.075 0.000 0.720 191 K HN 0.935 nan 8.250 nan 0.000 0.450 192 H N -0.972 118.109 119.070 0.017 0.000 2.361 192 H HA -0.003 4.554 4.556 0.001 0.000 0.308 192 H C 1.713 177.049 175.328 0.014 0.000 1.053 192 H CA 1.432 57.488 56.048 0.013 0.000 1.377 192 H CB 0.062 29.831 29.762 0.012 0.000 1.434 192 H HN 0.297 nan 8.280 nan 0.000 0.548 193 C N 1.216 120.546 119.300 0.050 0.000 2.539 193 C HA 0.307 4.768 4.460 0.001 0.000 0.268 193 C C 1.498 176.475 174.990 -0.021 0.000 1.395 193 C CA 0.519 59.532 59.018 -0.008 0.000 1.757 193 C CB -0.855 26.932 27.740 0.078 0.000 1.851 193 C HN 0.917 nan 8.230 nan 0.000 0.545 194 G N 0.240 109.038 108.800 -0.003 0.000 2.527 194 G HA2 -0.195 3.765 3.960 0.001 0.000 0.227 194 G HA3 -0.195 3.765 3.960 0.001 0.000 0.227 194 G C -0.652 174.262 174.900 0.024 0.000 1.291 194 G CA -0.184 44.916 45.100 0.000 0.000 0.904 194 G HN 0.462 nan 8.290 nan 0.000 0.577 195 Q N 0.200 120.011 119.800 0.018 0.000 2.256 195 Q HA 0.616 4.957 4.340 0.001 0.000 0.257 195 Q C -0.344 175.672 176.000 0.026 0.000 0.936 195 Q CA -0.624 55.197 55.803 0.030 0.000 0.903 195 Q CB 1.098 29.846 28.738 0.017 0.000 1.263 195 Q HN 0.627 nan 8.270 nan 0.000 0.440 196 K N 2.289 122.713 120.400 0.039 0.000 2.482 196 K HA 0.420 4.741 4.320 0.001 0.000 0.251 196 K C -1.495 175.128 176.600 0.038 0.000 0.936 196 K CA -0.452 55.854 56.287 0.032 0.000 0.791 196 K CB 1.940 34.460 32.500 0.033 0.000 1.213 196 K HN 0.577 nan 8.250 nan 0.000 0.428 197 T N 2.175 116.746 114.554 0.029 0.000 2.867 197 T HA 0.389 4.740 4.350 0.001 0.000 0.282 197 T C -0.762 173.954 174.700 0.028 0.000 1.000 197 T CA -0.356 61.762 62.100 0.030 0.000 1.042 197 T CB 1.566 70.446 68.868 0.020 0.000 0.973 197 T HN 0.509 nan 8.240 nan 0.000 0.465 198 T N 2.409 116.983 114.554 0.033 0.000 2.886 198 T HA 0.516 4.866 4.350 0.001 0.000 0.292 198 T C -0.440 174.278 174.700 0.029 0.000 1.012 198 T CA -0.576 61.541 62.100 0.029 0.000 0.982 198 T CB 1.651 70.539 68.868 0.034 0.000 1.018 198 T HN 0.505 nan 8.240 nan 0.000 0.451 199 T N 3.864 118.431 114.554 0.021 0.000 2.779 199 T HA 0.643 4.993 4.350 0.001 0.000 0.280 199 T C -0.378 174.331 174.700 0.015 0.000 0.987 199 T CA -0.546 61.565 62.100 0.018 0.000 0.966 199 T CB 0.461 69.337 68.868 0.012 0.000 0.933 199 T HN 0.304 nan 8.240 nan 0.000 0.442 200 L N 3.055 124.288 121.223 0.016 0.000 2.330 200 L HA 0.804 5.144 4.340 0.001 0.000 0.271 200 L C 0.602 177.472 176.870 -0.000 0.000 1.013 200 L CA -0.891 53.955 54.840 0.010 0.000 0.816 200 L CB 2.150 44.219 42.059 0.017 0.000 1.287 200 L HN 0.744 nan 8.230 nan 0.000 0.435 201 T N -1.922 112.628 114.554 -0.008 0.000 2.812 201 T HA 0.790 5.141 4.350 0.001 0.000 0.294 201 T C 0.198 174.884 174.700 -0.024 0.000 1.159 201 T CA -0.114 61.977 62.100 -0.016 0.000 1.008 201 T CB 1.693 70.553 68.868 -0.013 0.000 1.289 201 T HN 1.082 nan 8.240 nan 0.000 0.514 202 G N 0.195 108.976 108.800 -0.031 0.000 2.566 202 G HA2 -0.268 3.693 3.960 0.001 0.000 0.280 202 G HA3 -0.268 3.693 3.960 0.001 0.000 0.280 202 G C 0.903 175.780 174.900 -0.039 0.000 1.225 202 G CA 0.449 45.529 45.100 -0.033 0.000 0.966 202 G HN 1.520 nan 8.290 nan 0.000 0.560 203 V N 1.009 120.906 119.914 -0.028 0.000 2.392 203 V HA -0.162 3.958 4.120 0.001 0.000 0.249 203 V C 2.638 178.717 176.094 -0.026 0.000 1.059 203 V CA 3.106 65.395 62.300 -0.019 0.000 1.051 203 V CB -0.737 31.078 31.823 -0.013 0.000 0.658 203 V HN 0.704 nan 8.190 nan 0.000 0.455 204 E N 0.349 120.534 120.200 -0.025 0.000 2.338 204 E HA -0.112 4.239 4.350 0.001 0.000 0.197 204 E C 2.163 178.757 176.600 -0.011 0.000 1.007 204 E CA 1.033 57.423 56.400 -0.017 0.000 0.849 204 E CB -0.225 29.468 29.700 -0.012 0.000 0.774 204 E HN 0.638 nan 8.360 nan 0.000 0.506 205 A N 1.070 123.871 122.820 -0.032 0.000 2.119 205 A HA -0.035 4.285 4.320 0.001 0.000 0.216 205 A C 2.162 179.695 177.584 -0.085 0.000 1.152 205 A CA 0.873 52.885 52.037 -0.041 0.000 0.708 205 A CB 0.011 18.981 19.000 -0.050 0.000 0.805 205 A HN 0.213 nan 8.150 nan 0.000 0.460 206 V N -4.912 114.929 119.914 -0.122 0.000 3.477 206 V HA 0.419 4.540 4.120 0.001 0.000 0.297 206 V C 0.136 176.176 176.094 -0.089 0.000 1.433 206 V CA -0.334 61.836 62.300 -0.216 0.000 1.052 206 V CB -0.256 31.265 31.823 -0.503 0.000 0.895 206 V HN 0.261 nan 8.190 nan 0.000 0.438 207 M N 1.068 120.659 119.600 -0.015 0.000 2.456 207 M HA 0.600 5.080 4.480 0.001 0.000 0.324 207 M C -1.481 174.865 176.300 0.076 0.000 1.124 207 M CA -0.472 54.840 55.300 0.020 0.000 0.959 207 M CB 2.147 34.749 32.600 0.004 0.000 1.692 207 M HN 0.305 nan 8.290 nan 0.000 0.444 208 Y N 2.452 122.714 120.300 -0.062 0.000 2.441 208 Y HA 0.569 5.119 4.550 0.001 0.000 0.334 208 Y C -1.592 174.277 175.900 -0.053 0.000 1.061 208 Y CA -1.060 57.010 58.100 -0.050 0.000 1.032 208 Y CB 1.886 40.320 38.460 -0.043 0.000 1.266 208 Y HN 0.736 nan 8.280 nan 0.000 0.441 209 M N 5.740 124.956 119.600 -0.640 0.000 2.167 209 M HA 0.661 5.142 4.480 0.001 0.000 0.333 209 M C 0.099 176.143 176.300 -0.427 0.000 1.030 209 M CA 0.580 55.660 55.300 -0.366 0.000 0.963 209 M CB 1.009 33.453 32.600 -0.259 0.000 1.589 209 M HN 0.911 nan 8.290 nan 0.000 0.431 210 G N 1.822 110.565 108.800 -0.094 0.000 3.302 210 G HA2 0.001 3.961 3.960 0.001 0.000 0.216 210 G HA3 0.001 3.961 3.960 0.001 0.000 0.216 210 G C -0.056 174.928 174.900 0.139 0.000 1.008 210 G CA 0.126 45.246 45.100 0.033 0.000 0.852 210 G HN 0.908 nan 8.290 nan 0.000 0.485 211 T N -0.085 114.591 114.554 0.203 0.000 2.942 211 T HA 0.526 4.876 4.350 0.001 0.000 0.327 211 T C 0.555 175.279 174.700 0.039 0.000 1.360 211 T CA -0.458 61.696 62.100 0.091 0.000 1.055 211 T CB 1.198 70.112 68.868 0.078 0.000 1.261 211 T HN 0.198 nan 8.240 nan 0.000 0.485 212 L N 2.027 123.192 121.223 -0.097 0.000 2.509 212 L HA 0.286 4.627 4.340 0.001 0.000 0.222 212 L C 1.377 178.272 176.870 0.042 0.000 1.123 212 L CA 0.120 54.858 54.840 -0.171 0.000 0.856 212 L CB 0.156 41.805 42.059 -0.684 0.000 0.985 212 L HN 0.518 nan 8.230 nan 0.000 0.456 213 S N -0.899 114.844 115.700 0.071 0.000 2.430 213 S HA 0.062 4.532 4.470 0.001 0.000 0.289 213 S C 0.787 175.377 174.600 -0.017 0.000 1.143 213 S CA -0.539 57.740 58.200 0.132 0.000 1.067 213 S CB 0.582 63.867 63.200 0.141 0.000 0.964 213 S HN 0.223 nan 8.310 nan 0.000 0.485 214 Y N 4.693 124.732 120.300 -0.436 0.000 2.242 214 Y HA -0.045 4.505 4.550 0.001 0.000 0.291 214 Y C 1.636 177.296 175.900 -0.400 0.000 1.137 214 Y CA 1.577 59.317 58.100 -0.600 0.000 1.181 214 Y CB -0.371 37.387 38.460 -1.169 0.000 0.989 214 Y HN 0.699 nan 8.280 nan 0.000 0.527 215 D N -0.068 120.175 120.400 -0.263 0.000 2.123 215 D HA -0.190 4.450 4.640 0.001 0.000 0.196 215 D C 1.767 177.950 176.300 -0.196 0.000 0.992 215 D CA 1.326 55.171 54.000 -0.259 0.000 0.833 215 D CB -0.346 40.385 40.800 -0.117 0.000 0.954 215 D HN 0.325 nan 8.370 nan 0.000 0.455 216 N N 0.293 118.918 118.700 -0.125 0.000 2.149 216 N HA -0.132 4.609 4.740 0.001 0.000 0.188 216 N C 1.672 177.080 175.510 -0.170 0.000 1.019 216 N CA 0.285 53.271 53.050 -0.107 0.000 0.857 216 N CB -0.372 38.078 38.487 -0.062 0.000 0.997 216 N HN 0.112 nan 8.380 nan 0.000 0.426 217 L N 1.071 122.155 121.223 -0.232 0.000 2.141 217 L HA -0.054 4.287 4.340 0.001 0.000 0.209 217 L C 1.706 178.447 176.870 -0.215 0.000 1.094 217 L CA 1.623 56.290 54.840 -0.290 0.000 0.763 217 L CB -0.186 41.688 42.059 -0.307 0.000 0.908 217 L HN 0.074 nan 8.230 nan 0.000 0.437 218 K N -1.512 118.736 120.400 -0.253 0.000 2.116 218 K HA -0.039 4.281 4.320 0.001 0.000 0.203 218 K C 1.823 178.429 176.600 0.011 0.000 1.052 218 K CA 1.574 57.763 56.287 -0.164 0.000 0.952 218 K CB -0.190 32.105 32.500 -0.342 0.000 0.729 218 K HN 0.484 nan 8.250 nan 0.000 0.446 219 T N -2.072 112.467 114.554 -0.025 0.000 3.067 219 T HA 0.185 4.535 4.350 0.001 0.000 0.261 219 T C 0.754 175.494 174.700 0.066 0.000 1.110 219 T CA 0.258 62.395 62.100 0.060 0.000 1.113 219 T CB 0.357 69.232 68.868 0.011 0.000 0.917 219 T HN 0.256 nan 8.240 nan 0.000 0.499 220 G N 0.440 109.166 108.800 -0.124 0.000 2.931 220 G HA2 0.335 4.295 3.960 0.001 0.000 0.675 220 G HA3 0.335 4.295 3.960 0.001 0.000 0.675 220 G C -0.965 173.766 174.900 -0.281 0.000 1.339 220 G CA -0.649 44.197 45.100 -0.424 0.000 0.866 220 G HN 1.199 nan 8.290 nan 0.000 0.616 221 V N -0.814 118.922 119.914 -0.297 0.000 2.735 221 V HA 0.922 5.042 4.120 0.001 0.000 0.310 221 V C 0.464 176.479 176.094 -0.132 0.000 1.061 221 V CA -0.824 61.383 62.300 -0.156 0.000 0.913 221 V CB 1.892 33.656 31.823 -0.099 0.000 1.005 221 V HN 1.198 nan 8.190 nan 0.000 0.428 222 S N 4.904 120.562 115.700 -0.071 0.000 2.528 222 S HA 0.728 5.199 4.470 0.001 0.000 0.277 222 S C -0.080 174.510 174.600 -0.016 0.000 1.297 222 S CA -0.298 57.873 58.200 -0.047 0.000 1.052 222 S CB 0.127 63.311 63.200 -0.026 0.000 0.917 222 S HN 0.984 nan 8.310 nan 0.000 0.492 223 I N 0.660 121.222 120.570 -0.014 0.000 2.865 223 I HA 0.671 4.842 4.170 0.001 0.000 0.302 223 I C -2.941 173.178 176.117 0.004 0.000 1.140 223 I CA -3.119 58.184 61.300 0.004 0.000 1.021 223 I CB 2.564 40.575 38.000 0.018 0.000 1.233 223 I HN 0.303 nan 8.210 nan 0.000 0.427 224 P HA 0.112 nan 4.420 nan 0.000 0.275 224 P C -0.760 176.545 177.300 0.009 0.000 1.227 224 P CA -0.124 62.979 63.100 0.004 0.000 0.781 224 P CB 1.333 33.033 31.700 -0.000 0.000 0.906 225 C N 2.605 121.912 119.300 0.012 0.000 2.358 225 C HA 0.203 4.663 4.460 0.001 0.000 0.354 225 C C 2.153 177.152 174.990 0.016 0.000 1.183 225 C CA -0.430 58.600 59.018 0.021 0.000 2.150 225 C CB 0.956 28.716 27.740 0.034 0.000 2.361 225 C HN 0.550 nan 8.230 nan 0.000 0.535 226 V N 3.651 123.578 119.914 0.021 0.000 2.720 226 V HA -0.131 3.990 4.120 0.001 0.000 0.256 226 V C 2.192 178.293 176.094 0.013 0.000 1.082 226 V CA 2.833 65.143 62.300 0.017 0.000 1.101 226 V CB -0.679 31.157 31.823 0.022 0.000 0.693 226 V HN 1.100 nan 8.190 nan 0.000 0.479 227 C N -0.208 119.104 119.300 0.019 0.000 2.522 227 C HA 0.485 4.945 4.460 0.001 0.000 0.271 227 C C 2.152 177.114 174.990 -0.046 0.000 1.425 227 C CA 0.247 59.262 59.018 -0.005 0.000 1.751 227 C CB -0.934 26.818 27.740 0.020 0.000 1.775 227 C HN 1.045 nan 8.230 nan 0.000 0.557 228 G N 0.379 109.163 108.800 -0.027 0.000 2.218 228 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 228 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 228 G C 0.221 175.103 174.900 -0.030 0.000 0.994 228 G CA 0.044 45.125 45.100 -0.033 0.000 0.637 228 G HN 0.674 nan 8.290 nan 0.000 0.505 229 R N 0.461 120.945 120.500 -0.027 0.000 2.608 229 R HA 0.584 4.924 4.340 0.001 0.000 0.255 229 R C -0.879 175.422 176.300 0.002 0.000 1.086 229 R CA -0.755 55.336 56.100 -0.014 0.000 1.125 229 R CB 0.627 30.922 30.300 -0.007 0.000 1.193 229 R HN 0.120 nan 8.270 nan 0.000 0.553 230 D N -0.274 120.130 120.400 0.006 0.000 2.193 230 D HA 0.468 5.108 4.640 0.001 0.000 0.249 230 D C -0.585 175.724 176.300 0.015 0.000 1.034 230 D CA -0.034 53.971 54.000 0.007 0.000 0.902 230 D CB 1.974 42.776 40.800 0.002 0.000 1.182 230 D HN 0.533 nan 8.370 nan 0.000 0.436 231 A N 0.978 123.805 122.820 0.011 0.000 2.443 231 A HA 0.782 5.102 4.320 0.001 0.000 0.278 231 A C -0.587 176.986 177.584 -0.018 0.000 1.252 231 A CA -0.530 51.517 52.037 0.017 0.000 0.816 231 A CB 1.506 20.525 19.000 0.031 0.000 1.369 231 A HN 0.389 nan 8.150 nan 0.000 0.446 232 T N 1.255 115.790 114.554 -0.031 0.000 2.812 232 T HA 0.504 4.854 4.350 0.001 0.000 0.282 232 T C -0.644 173.909 174.700 -0.245 0.000 0.990 232 T CA -0.280 61.716 62.100 -0.174 0.000 0.960 232 T CB 1.233 69.975 68.868 -0.210 0.000 0.948 232 T HN 0.615 nan 8.240 nan 0.000 0.438 233 Q N 2.859 122.468 119.800 -0.318 0.000 2.271 233 Q HA 0.471 4.812 4.340 0.001 0.000 0.258 233 Q C -1.667 174.100 176.000 -0.388 0.000 0.936 233 Q CA -0.653 55.025 55.803 -0.209 0.000 0.909 233 Q CB 0.828 29.520 28.738 -0.076 0.000 1.253 233 Q HN 0.674 nan 8.270 nan 0.000 0.440 234 Y N 2.483 122.779 120.300 -0.006 0.000 2.376 234 Y HA 0.328 4.878 4.550 0.001 0.000 0.340 234 Y C -0.526 175.371 175.900 -0.005 0.000 0.965 234 Y CA -1.063 57.028 58.100 -0.015 0.000 1.078 234 Y CB 1.588 40.045 38.460 -0.004 0.000 1.193 234 Y HN 0.579 nan 8.280 nan 0.000 0.452 235 L N 5.021 126.324 121.223 0.133 0.000 2.315 235 L HA 0.318 4.658 4.340 0.001 0.000 0.283 235 L C 0.478 177.466 176.870 0.195 0.000 1.089 235 L CA 0.011 54.918 54.840 0.113 0.000 0.833 235 L CB 0.621 42.697 42.059 0.027 0.000 1.170 235 L HN 0.690 nan 8.230 nan 0.000 0.442 236 V N 1.565 121.567 119.914 0.146 0.000 3.621 236 V HA 0.347 4.468 4.120 0.001 0.000 0.263 236 V C 0.384 176.499 176.094 0.035 0.000 1.272 236 V CA 0.191 62.542 62.300 0.086 0.000 1.080 236 V CB -0.422 31.414 31.823 0.022 0.000 0.816 236 V HN 0.859 nan 8.190 nan 0.000 0.451 237 Q N 0.583 120.445 119.800 0.104 0.000 2.352 237 Q HA 0.529 4.869 4.340 0.001 0.000 0.270 237 Q C -1.913 174.181 176.000 0.157 0.000 1.006 237 Q CA -0.437 55.414 55.803 0.079 0.000 0.880 237 Q CB 2.423 31.169 28.738 0.014 0.000 1.392 237 Q HN 0.477 nan 8.270 nan 0.000 0.401 238 Q N 2.312 122.238 119.800 0.209 0.000 2.274 238 Q HA 0.339 4.680 4.340 0.001 0.000 0.268 238 Q C -1.861 174.213 176.000 0.123 0.000 1.015 238 Q CA -0.286 55.621 55.803 0.175 0.000 0.775 238 Q CB 1.726 30.617 28.738 0.255 0.000 1.256 238 Q HN 0.482 nan 8.270 nan 0.000 0.442 239 E N 2.538 122.771 120.200 0.056 0.000 2.235 239 E HA 0.601 4.952 4.350 0.001 0.000 0.252 239 E C -1.317 175.276 176.600 -0.012 0.000 0.886 239 E CA -0.269 56.149 56.400 0.030 0.000 0.767 239 E CB 1.401 31.111 29.700 0.016 0.000 1.205 239 E HN 0.744 nan 8.360 nan 0.000 0.421 240 S N -0.131 115.557 115.700 -0.019 0.000 2.633 240 S HA 0.159 4.629 4.470 0.001 0.000 0.271 240 S C 0.421 174.999 174.600 -0.036 0.000 1.112 240 S CA -0.340 57.810 58.200 -0.084 0.000 0.828 240 S CB 0.762 63.828 63.200 -0.223 0.000 1.086 240 S HN 0.232 nan 8.310 nan 0.000 0.461 241 S N -0.251 115.444 115.700 -0.009 0.000 2.558 241 S HA 0.482 4.953 4.470 0.001 0.000 0.217 241 S C 0.239 174.984 174.600 0.242 0.000 0.975 241 S CA 0.224 58.500 58.200 0.126 0.000 0.912 241 S CB -1.042 62.268 63.200 0.183 0.000 0.776 241 S HN 1.659 nan 8.310 nan 0.000 0.526 242 F N -0.803 119.172 119.950 0.040 0.000 2.807 242 F HA 0.738 5.266 4.527 0.001 0.000 0.316 242 F C -1.603 174.201 175.800 0.006 0.000 1.162 242 F CA -1.389 56.643 58.000 0.054 0.000 0.910 242 F CB 1.344 40.407 39.000 0.106 0.000 1.314 242 F HN 0.089 nan 8.300 nan 0.000 0.454 243 V N 0.357 120.289 119.914 0.030 0.000 2.925 243 V HA 0.727 4.848 4.120 0.001 0.000 0.311 243 V C -1.315 174.871 176.094 0.153 0.000 1.104 243 V CA -0.941 61.265 62.300 -0.157 0.000 0.954 243 V CB 1.910 33.441 31.823 -0.487 0.000 1.022 243 V HN 1.244 nan 8.190 nan 0.000 0.427 244 M N 5.257 124.887 119.600 0.050 0.000 2.125 244 M HA 0.637 5.117 4.480 0.001 0.000 0.321 244 M C -1.525 174.703 176.300 -0.119 0.000 0.983 244 M CA -0.577 54.615 55.300 -0.180 0.000 0.934 244 M CB 1.721 34.171 32.600 -0.251 0.000 1.542 244 M HN 0.753 nan 8.290 nan 0.000 0.424 245 M N 3.347 122.895 119.600 -0.087 0.000 2.180 245 M HA 0.460 4.940 4.480 0.001 0.000 0.350 245 M C -0.811 175.456 176.300 -0.055 0.000 1.125 245 M CA -0.200 55.114 55.300 0.024 0.000 1.031 245 M CB 1.109 33.790 32.600 0.135 0.000 1.623 245 M HN 0.583 nan 8.290 nan 0.000 0.451 246 S N 1.641 117.330 115.700 -0.017 0.000 2.599 246 S HA 1.001 5.472 4.470 0.001 0.000 0.294 246 S C -0.789 173.790 174.600 -0.036 0.000 1.094 246 S CA -0.757 57.408 58.200 -0.057 0.000 0.931 246 S CB 2.462 65.620 63.200 -0.071 0.000 1.093 246 S HN 0.827 nan 8.310 nan 0.000 0.488 247 A N 1.505 124.295 122.820 -0.050 0.000 2.586 247 A HA 0.787 5.108 4.320 0.001 0.000 0.291 247 A C -3.358 174.210 177.584 -0.027 0.000 1.062 247 A CA -1.415 50.598 52.037 -0.039 0.000 0.666 247 A CB 0.400 19.372 19.000 -0.048 0.000 1.281 247 A HN 0.505 nan 8.150 nan 0.000 0.421 248 P HA 0.347 nan 4.420 nan 0.000 0.268 248 P C -2.491 174.822 177.300 0.021 0.000 1.205 248 P CA -0.508 62.595 63.100 0.004 0.000 0.771 248 P CB -0.244 31.462 31.700 0.010 0.000 0.858 249 P HA 0.147 nan 4.420 nan 0.000 0.260 249 P C -0.859 176.480 177.300 0.066 0.000 1.172 249 P CA 1.097 64.245 63.100 0.081 0.000 0.760 249 P CB 0.084 31.870 31.700 0.142 0.000 0.773 250 A N 2.570 125.430 122.820 0.066 0.000 2.604 250 A HA 0.454 4.775 4.320 0.001 0.000 0.295 250 A C -0.734 176.909 177.584 0.099 0.000 1.067 250 A CA -0.726 51.353 52.037 0.069 0.000 0.683 250 A CB 0.899 19.936 19.000 0.061 0.000 1.281 250 A HN 0.425 nan 8.150 nan 0.000 0.407 251 E N 0.315 120.565 120.200 0.083 0.000 2.480 251 E HA 0.321 4.672 4.350 0.001 0.000 0.258 251 E C -1.343 175.354 176.600 0.161 0.000 0.984 251 E CA 0.835 57.280 56.400 0.075 0.000 0.930 251 E CB 0.155 29.871 29.700 0.026 0.000 0.936 251 E HN 0.554 nan 8.360 nan 0.000 0.466 252 Y N 3.112 123.396 120.300 -0.027 0.000 2.513 252 Y HA 0.321 4.871 4.550 0.001 0.000 0.340 252 Y C -1.229 174.648 175.900 -0.039 0.000 1.055 252 Y CA -1.122 56.968 58.100 -0.017 0.000 1.020 252 Y CB 1.469 39.934 38.460 0.009 0.000 1.301 252 Y HN 0.426 nan 8.280 nan 0.000 0.453 253 K N 6.171 126.258 120.400 -0.522 0.000 2.213 253 K HA 0.529 4.849 4.320 0.001 0.000 0.270 253 K C -1.662 174.721 176.600 -0.361 0.000 1.002 253 K CA -0.461 55.620 56.287 -0.343 0.000 0.868 253 K CB 0.604 32.938 32.500 -0.277 0.000 1.093 253 K HN 0.759 nan 8.250 nan 0.000 0.454 254 L N 5.296 126.463 121.223 -0.093 0.000 2.296 254 L HA 0.315 4.656 4.340 0.001 0.000 0.286 254 L C -0.224 176.701 176.870 0.092 0.000 1.023 254 L CA -0.678 54.094 54.840 -0.114 0.000 0.812 254 L CB 1.648 43.557 42.059 -0.249 0.000 1.223 254 L HN 0.664 nan 8.230 nan 0.000 0.421 255 Q N 2.694 122.606 119.800 0.187 0.000 2.377 255 Q HA 0.468 4.808 4.340 0.001 0.000 0.271 255 Q C -1.179 175.024 176.000 0.339 0.000 1.077 255 Q CA -1.024 54.917 55.803 0.229 0.000 0.820 255 Q CB 1.994 30.804 28.738 0.119 0.000 1.347 255 Q HN 0.457 nan 8.270 nan 0.000 0.444 256 Q N 0.500 120.431 119.800 0.218 0.000 2.369 256 Q HA 0.192 4.532 4.340 0.001 0.000 0.295 256 Q C 0.686 176.735 176.000 0.082 0.000 1.075 256 Q CA 1.333 57.202 55.803 0.111 0.000 0.941 256 Q CB 0.213 28.989 28.738 0.063 0.000 1.260 256 Q HN 1.103 nan 8.270 nan 0.000 0.417 257 G N 1.141 109.943 108.800 0.003 0.000 2.162 257 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 257 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 257 G C 0.609 175.562 174.900 0.088 0.000 0.976 257 G CA 0.714 45.828 45.100 0.023 0.000 0.655 257 G HN 0.751 nan 8.290 nan 0.000 0.533 258 T N -2.510 112.148 114.554 0.173 0.000 3.043 258 T HA 0.618 4.968 4.350 0.001 0.000 0.272 258 T C 0.296 175.280 174.700 0.474 0.000 0.990 258 T CA 0.645 62.932 62.100 0.312 0.000 0.897 258 T CB 0.074 69.147 68.868 0.343 0.000 1.111 258 T HN 1.639 nan 8.240 nan 0.000 0.529 259 F N -1.313 118.694 119.950 0.094 0.000 2.741 259 F HA 0.735 5.263 4.527 0.001 0.000 0.313 259 F C -0.095 175.666 175.800 -0.064 0.000 1.153 259 F CA -1.575 56.377 58.000 -0.080 0.000 0.931 259 F CB 0.920 39.754 39.000 -0.277 0.000 1.335 259 F HN -0.127 nan 8.300 nan 0.000 0.460 260 L N 1.937 123.057 121.223 -0.171 0.000 2.121 260 L HA 0.427 4.767 4.340 0.001 0.000 0.200 260 L C 0.400 177.136 176.870 -0.224 0.000 1.077 260 L CA 1.365 56.095 54.840 -0.184 0.000 0.766 260 L CB 0.200 42.265 42.059 0.010 0.000 0.931 260 L HN 1.061 nan 8.230 nan 0.000 0.452 261 C N -2.874 116.505 119.300 0.132 0.000 3.284 261 C HA 0.917 5.377 4.460 0.001 0.000 0.348 261 C C -0.460 174.765 174.990 0.392 0.000 1.448 261 C CA -0.614 58.529 59.018 0.208 0.000 1.223 261 C CB 0.791 28.540 27.740 0.015 0.000 1.588 261 C HN 0.753 nan 8.230 nan 0.000 0.451 262 A N 0.676 123.570 122.820 0.123 0.000 2.540 262 A HA 0.923 5.244 4.320 0.001 0.000 0.291 262 A C -1.718 175.880 177.584 0.023 0.000 1.083 262 A CA -0.265 51.848 52.037 0.128 0.000 0.650 262 A CB 1.041 20.005 19.000 -0.061 0.000 1.292 262 A HN 1.606 nan 8.150 nan 0.000 0.435 263 N N -0.079 118.700 118.700 0.133 0.000 2.357 263 N HA 0.633 5.373 4.740 0.001 0.000 0.284 263 N C -1.295 174.342 175.510 0.212 0.000 1.236 263 N CA -0.549 52.611 53.050 0.183 0.000 0.774 263 N CB 2.263 40.934 38.487 0.307 0.000 1.534 263 N HN 0.752 nan 8.380 nan 0.000 0.478 264 E N -0.335 120.010 120.200 0.243 0.000 2.288 264 E HA 0.396 4.746 4.350 0.001 0.000 0.268 264 E C -1.906 174.862 176.600 0.279 0.000 0.885 264 E CA -0.920 55.633 56.400 0.254 0.000 0.767 264 E CB 1.999 31.854 29.700 0.258 0.000 1.220 264 E HN 0.631 nan 8.360 nan 0.000 0.427 265 Y N 1.528 121.835 120.300 0.011 0.000 2.326 265 Y HA 0.438 4.988 4.550 0.001 0.000 0.331 265 Y C -1.099 174.744 175.900 -0.095 0.000 0.962 265 Y CA -0.675 57.291 58.100 -0.223 0.000 1.167 265 Y CB 1.940 40.130 38.460 -0.449 0.000 1.148 265 Y HN 0.640 nan 8.280 nan 0.000 0.463 266 T N 5.645 119.940 114.554 -0.433 0.000 2.799 266 T HA 0.579 4.929 4.350 0.001 0.000 0.286 266 T C 0.464 174.852 174.700 -0.520 0.000 0.973 266 T CA 0.498 62.406 62.100 -0.320 0.000 1.035 266 T CB 0.963 69.748 68.868 -0.140 0.000 0.932 266 T HN 1.195 nan 8.240 nan 0.000 0.469 267 G N 3.853 112.475 108.800 -0.297 0.000 2.509 267 G HA2 -0.202 3.758 3.960 0.001 0.000 0.256 267 G HA3 -0.202 3.758 3.960 0.001 0.000 0.256 267 G C -0.311 174.493 174.900 -0.160 0.000 1.152 267 G CA 0.152 45.126 45.100 -0.211 0.000 0.951 267 G HN 0.891 nan 8.290 nan 0.000 0.559 268 N N -2.200 116.449 118.700 -0.085 0.000 3.277 268 N HA 0.296 5.037 4.740 0.001 0.000 0.278 268 N C 1.154 176.794 175.510 0.216 0.000 1.544 268 N CA -0.007 53.157 53.050 0.189 0.000 0.869 268 N CB 0.046 38.667 38.487 0.223 0.000 1.584 268 N HN 0.373 nan 8.380 nan 0.000 0.564 269 Y N 1.091 121.495 120.300 0.173 0.000 2.170 269 Y HA -0.316 4.235 4.550 0.001 0.000 0.274 269 Y C 2.438 178.391 175.900 0.087 0.000 1.253 269 Y CA 2.608 60.790 58.100 0.138 0.000 1.133 269 Y CB -0.448 38.067 38.460 0.091 0.000 0.941 269 Y HN 0.588 nan 8.280 nan 0.000 0.518 270 Q N -1.496 118.431 119.800 0.212 0.000 2.083 270 Q HA -0.092 4.249 4.340 0.001 0.000 0.198 270 Q C 1.866 177.899 176.000 0.055 0.000 0.969 270 Q CA 1.917 57.789 55.803 0.114 0.000 0.838 270 Q CB -0.120 28.663 28.738 0.075 0.000 0.900 270 Q HN 0.682 nan 8.270 nan 0.000 0.436 271 C N -2.223 117.081 119.300 0.006 0.000 3.115 271 C HA 0.635 5.095 4.460 0.001 0.000 0.277 271 C C 1.032 175.939 174.990 -0.137 0.000 1.460 271 C CA -0.805 58.179 59.018 -0.055 0.000 1.789 271 C CB -0.773 26.923 27.740 -0.073 0.000 2.674 271 C HN 0.269 nan 8.230 nan 0.000 0.582 272 G N 0.905 109.615 108.800 -0.149 0.000 2.346 272 G HA2 0.411 4.372 3.960 0.001 0.000 0.275 272 G HA3 0.411 4.372 3.960 0.001 0.000 0.275 272 G C -0.874 173.899 174.900 -0.212 0.000 1.190 272 G CA 0.496 45.314 45.100 -0.469 0.000 1.015 272 G HN 0.807 nan 8.290 nan 0.000 0.441 273 H N 1.755 120.530 119.070 -0.492 0.000 2.782 273 H HA 0.471 5.028 4.556 0.001 0.000 0.347 273 H C -1.344 173.949 175.328 -0.058 0.000 1.038 273 H CA -0.760 55.222 56.048 -0.109 0.000 1.255 273 H CB 1.005 30.723 29.762 -0.074 0.000 1.623 273 H HN 0.481 nan 8.280 nan 0.000 0.525 274 Y N 2.756 123.001 120.300 -0.092 0.000 2.310 274 Y HA 0.401 4.952 4.550 0.001 0.000 0.326 274 Y C 0.717 176.595 175.900 -0.038 0.000 1.151 274 Y CA -0.009 58.130 58.100 0.065 0.000 1.195 274 Y CB 1.759 40.303 38.460 0.140 0.000 1.210 274 Y HN 0.686 nan 8.280 nan 0.000 0.483 275 T N -0.886 113.831 114.554 0.273 0.000 2.906 275 T HA 0.390 4.741 4.350 0.001 0.000 0.295 275 T C -1.464 173.366 174.700 0.217 0.000 1.061 275 T CA -0.898 61.332 62.100 0.217 0.000 1.000 275 T CB 1.454 70.435 68.868 0.188 0.000 1.103 275 T HN 0.692 nan 8.240 nan 0.000 0.486 276 H N 0.642 119.767 119.070 0.092 0.000 2.463 276 H HA 0.697 5.253 4.556 0.001 0.000 0.332 276 H C -1.165 174.187 175.328 0.040 0.000 1.127 276 H CA -0.847 55.245 56.048 0.072 0.000 1.238 276 H CB 0.778 30.576 29.762 0.061 0.000 1.478 276 H HN 0.583 nan 8.280 nan 0.000 0.499 277 I N 3.638 123.936 120.570 -0.454 0.000 2.418 277 I HA 0.266 4.437 4.170 0.001 0.000 0.287 277 I C -0.150 175.804 176.117 -0.271 0.000 1.008 277 I CA -0.237 60.913 61.300 -0.251 0.000 1.104 277 I CB 1.969 39.847 38.000 -0.204 0.000 1.264 277 I HN 0.604 nan 8.210 nan 0.000 0.438 278 T N 4.493 119.003 114.554 -0.073 0.000 2.908 278 T HA 0.866 5.217 4.350 0.001 0.000 0.290 278 T C -1.002 173.589 174.700 -0.181 0.000 1.034 278 T CA -0.648 61.397 62.100 -0.091 0.000 1.010 278 T CB 1.358 70.240 68.868 0.024 0.000 1.068 278 T HN 0.626 nan 8.240 nan 0.000 0.481 279 A N 4.268 126.862 122.820 -0.377 0.000 2.256 279 A HA 0.732 5.053 4.320 0.001 0.000 0.317 279 A C 0.257 177.612 177.584 -0.382 0.000 1.318 279 A CA -0.564 51.226 52.037 -0.413 0.000 0.894 279 A CB 0.388 18.984 19.000 -0.673 0.000 1.165 279 A HN 0.722 nan 8.150 nan 0.000 0.525 280 K N 0.788 120.930 120.400 -0.430 0.000 3.064 280 K HA 0.214 4.534 4.320 0.001 0.000 0.289 280 K C 1.480 177.956 176.600 -0.208 0.000 0.975 280 K CA 0.010 56.054 56.287 -0.406 0.000 1.380 280 K CB -0.499 31.551 32.500 -0.751 0.000 3.395 280 K HN 0.687 nan 8.250 nan 0.000 1.073 281 E N 1.318 121.450 120.200 -0.113 0.000 2.265 281 E HA -0.089 4.261 4.350 0.001 0.000 0.196 281 E C 0.432 177.051 176.600 0.032 0.000 0.996 281 E CA 1.152 57.549 56.400 -0.005 0.000 0.832 281 E CB 0.096 29.829 29.700 0.055 0.000 0.756 281 E HN 0.331 nan 8.360 nan 0.000 0.491 282 T N -0.841 113.751 114.554 0.063 0.000 2.671 282 T HA 0.495 4.845 4.350 0.001 0.000 0.300 282 T C -1.267 173.503 174.700 0.117 0.000 1.238 282 T CA -0.792 61.375 62.100 0.111 0.000 1.020 282 T CB 0.581 69.553 68.868 0.173 0.000 1.503 282 T HN 0.068 nan 8.240 nan 0.000 0.497 283 L N 2.412 123.739 121.223 0.173 0.000 2.349 283 L HA 0.452 4.793 4.340 0.001 0.000 0.275 283 L C -0.930 176.176 176.870 0.394 0.000 1.115 283 L CA -0.699 54.258 54.840 0.196 0.000 0.820 283 L CB 0.344 42.531 42.059 0.213 0.000 1.135 283 L HN 0.562 nan 8.230 nan 0.000 0.445 284 Y N 2.495 122.820 120.300 0.042 0.000 2.341 284 Y HA 0.405 4.955 4.550 0.001 0.000 0.338 284 Y C 0.076 175.995 175.900 0.033 0.000 0.965 284 Y CA -1.127 56.999 58.100 0.044 0.000 1.108 284 Y CB 1.443 39.933 38.460 0.051 0.000 1.180 284 Y HN 0.465 nan 8.280 nan 0.000 0.458 285 R N 4.942 125.542 120.500 0.166 0.000 2.265 285 R HA 0.555 4.895 4.340 0.001 0.000 0.328 285 R C -1.352 175.026 176.300 0.130 0.000 0.969 285 R CA -0.394 55.755 56.100 0.082 0.000 0.832 285 R CB 0.346 30.656 30.300 0.017 0.000 1.139 285 R HN 0.741 nan 8.270 nan 0.000 0.457 286 I N 3.597 124.274 120.570 0.180 0.000 2.330 286 I HA 0.156 4.327 4.170 0.001 0.000 0.289 286 I C -0.431 175.802 176.117 0.194 0.000 1.001 286 I CA -0.492 60.921 61.300 0.188 0.000 1.193 286 I CB 1.727 39.856 38.000 0.214 0.000 1.345 286 I HN 0.428 nan 8.210 nan 0.000 0.461 287 D N 5.960 126.483 120.400 0.205 0.000 2.408 287 D HA 0.452 5.092 4.640 0.001 0.000 0.261 287 D C 0.592 177.064 176.300 0.287 0.000 1.190 287 D CA 0.422 54.580 54.000 0.263 0.000 0.910 287 D CB 0.897 41.859 40.800 0.270 0.000 1.097 287 D HN 0.785 nan 8.370 nan 0.000 0.522 288 G N 3.097 112.014 108.800 0.195 0.000 2.591 288 G HA2 -0.323 3.637 3.960 0.001 0.000 0.298 288 G HA3 -0.323 3.637 3.960 0.001 0.000 0.298 288 G C 1.105 176.023 174.900 0.030 0.000 1.195 288 G CA 0.635 45.807 45.100 0.120 0.000 0.989 288 G HN 1.038 nan 8.290 nan 0.000 0.551 289 A N 0.267 123.034 122.820 -0.089 0.000 2.238 289 A HA 0.364 4.684 4.320 0.001 0.000 0.208 289 A C 0.912 178.332 177.584 -0.272 0.000 1.177 289 A CA 1.053 52.969 52.037 -0.202 0.000 0.804 289 A CB -0.363 18.474 19.000 -0.271 0.000 0.823 289 A HN 0.659 nan 8.150 nan 0.000 0.482 290 H N -0.893 118.201 119.070 0.039 0.000 2.467 290 H HA 0.535 5.092 4.556 0.001 0.000 0.331 290 H C -1.130 174.213 175.328 0.025 0.000 1.120 290 H CA -0.547 55.516 56.048 0.026 0.000 1.270 290 H CB 1.680 31.460 29.762 0.029 0.000 1.466 290 H HN 0.225 nan 8.280 nan 0.000 0.504 291 L N 1.663 122.953 121.223 0.112 0.000 2.381 291 L HA 0.445 4.785 4.340 0.001 0.000 0.268 291 L C -0.680 176.197 176.870 0.012 0.000 0.997 291 L CA -0.173 54.688 54.840 0.035 0.000 0.818 291 L CB 2.349 44.374 42.059 -0.057 0.000 1.310 291 L HN 0.581 nan 8.230 nan 0.000 0.416 292 T N 3.550 118.106 114.554 0.003 0.000 2.928 292 T HA 0.464 4.815 4.350 0.001 0.000 0.296 292 T C -0.917 173.781 174.700 -0.004 0.000 1.000 292 T CA -0.760 61.343 62.100 0.005 0.000 0.989 292 T CB 1.380 70.276 68.868 0.046 0.000 1.005 292 T HN 0.494 nan 8.240 nan 0.000 0.442 293 K N 3.846 124.230 120.400 -0.026 0.000 2.159 293 K HA 0.801 5.121 4.320 0.001 0.000 0.266 293 K C -0.164 176.483 176.600 0.078 0.000 0.975 293 K CA -0.748 55.549 56.287 0.017 0.000 0.865 293 K CB 1.496 33.967 32.500 -0.048 0.000 1.087 293 K HN 0.656 nan 8.250 nan 0.000 0.446 294 M N -1.021 118.658 119.600 0.131 0.000 2.534 294 M HA 0.307 4.787 4.480 0.001 0.000 0.280 294 M C -0.350 176.031 176.300 0.135 0.000 1.217 294 M CA -0.739 54.636 55.300 0.125 0.000 0.893 294 M CB 1.916 34.604 32.600 0.146 0.000 1.730 294 M HN 0.283 nan 8.290 nan 0.000 0.483 295 S N 0.488 116.253 115.700 0.109 0.000 2.383 295 S HA -0.059 4.411 4.470 0.001 0.000 0.227 295 S C 0.285 174.956 174.600 0.119 0.000 1.026 295 S CA 1.728 59.988 58.200 0.099 0.000 0.981 295 S CB -0.299 62.944 63.200 0.072 0.000 0.818 295 S HN 0.809 nan 8.310 nan 0.000 0.472 296 E N -1.346 118.933 120.200 0.132 0.000 2.437 296 E HA 0.559 4.909 4.350 0.001 0.000 0.280 296 E C -1.550 175.174 176.600 0.206 0.000 1.044 296 E CA -1.044 55.449 56.400 0.155 0.000 0.826 296 E CB 0.886 30.643 29.700 0.094 0.000 1.358 296 E HN 0.108 nan 8.360 nan 0.000 0.459 297 Y N 1.060 121.393 120.300 0.053 0.000 2.536 297 Y HA 0.627 5.178 4.550 0.001 0.000 0.347 297 Y C -1.448 174.456 175.900 0.006 0.000 1.000 297 Y CA -0.903 57.221 58.100 0.039 0.000 1.051 297 Y CB 2.262 40.756 38.460 0.057 0.000 1.259 297 Y HN 0.666 nan 8.280 nan 0.000 0.468 298 K N 3.528 123.462 120.400 -0.776 0.000 2.615 298 K HA 0.676 4.997 4.320 0.001 0.000 0.249 298 K C -1.223 174.835 176.600 -0.905 0.000 0.977 298 K CA -0.376 55.570 56.287 -0.568 0.000 0.833 298 K CB 1.316 33.642 32.500 -0.291 0.000 1.208 298 K HN 1.004 nan 8.250 nan 0.000 0.443 299 G N 2.331 110.787 108.800 -0.574 0.000 2.489 299 G HA2 0.301 4.261 3.960 0.001 0.000 0.305 299 G HA3 0.301 4.261 3.960 0.001 0.000 0.305 299 G C -2.971 171.970 174.900 0.068 0.000 1.311 299 G CA -0.786 44.145 45.100 -0.281 0.000 0.813 299 G HN 0.312 nan 8.290 nan 0.000 0.480 300 P HA 0.241 nan 4.420 nan 0.000 0.231 300 P C 0.226 177.639 177.300 0.188 0.000 1.756 300 P CA -0.058 63.126 63.100 0.140 0.000 0.990 300 P CB 0.066 31.827 31.700 0.102 0.000 1.973 301 V N 2.279 122.315 119.914 0.204 0.000 2.655 301 V HA 0.039 4.159 4.120 0.001 0.000 0.300 301 V C 1.979 178.111 176.094 0.064 0.000 1.044 301 V CA 1.059 63.452 62.300 0.155 0.000 1.095 301 V CB 0.511 32.418 31.823 0.140 0.000 0.952 301 V HN 0.430 nan 8.190 nan 0.000 0.485 302 T N -1.099 113.505 114.554 0.083 0.000 2.955 302 T HA 0.239 4.590 4.350 0.001 0.000 0.251 302 T C 0.180 174.880 174.700 -0.000 0.000 1.002 302 T CA -0.098 62.033 62.100 0.052 0.000 0.970 302 T CB 0.437 69.378 68.868 0.121 0.000 1.091 302 T HN 0.647 nan 8.240 nan 0.000 0.495 303 D N 0.776 121.177 120.400 0.002 0.000 2.857 303 D HA 0.567 5.207 4.640 0.001 0.000 0.227 303 D C -1.539 174.689 176.300 -0.120 0.000 1.192 303 D CA -0.370 53.574 54.000 -0.093 0.000 0.857 303 D CB 3.194 43.948 40.800 -0.078 0.000 1.645 303 D HN 0.063 nan 8.370 nan 0.000 0.482 304 V N 1.806 121.583 119.914 -0.228 0.000 2.686 304 V HA 0.445 4.565 4.120 0.001 0.000 0.306 304 V C -0.911 174.998 176.094 -0.309 0.000 1.065 304 V CA -0.757 61.423 62.300 -0.199 0.000 0.894 304 V CB 1.686 33.379 31.823 -0.216 0.000 1.004 304 V HN 0.405 nan 8.190 nan 0.000 0.424 305 F N 3.605 123.470 119.950 -0.142 0.000 2.450 305 F HA 0.727 5.254 4.527 0.001 0.000 0.332 305 F C -0.403 175.269 175.800 -0.213 0.000 1.093 305 F CA -0.510 57.469 58.000 -0.036 0.000 1.003 305 F CB 1.539 40.550 39.000 0.020 0.000 1.151 305 F HN 0.359 nan 8.300 nan 0.000 0.474 306 Y N 1.075 121.517 120.300 0.237 0.000 2.477 306 Y HA 0.387 4.938 4.550 0.001 0.000 0.347 306 Y C -0.116 175.870 175.900 0.144 0.000 0.981 306 Y CA -1.327 56.862 58.100 0.149 0.000 1.033 306 Y CB 1.819 40.284 38.460 0.009 0.000 1.245 306 Y HN 0.429 nan 8.280 nan 0.000 0.455 307 K N 1.656 122.230 120.400 0.289 0.000 2.237 307 K HA 0.324 4.645 4.320 0.001 0.000 0.270 307 K C -0.645 176.081 176.600 0.209 0.000 1.015 307 K CA -0.089 56.331 56.287 0.222 0.000 0.949 307 K CB 0.873 33.463 32.500 0.150 0.000 0.976 307 K HN 0.727 nan 8.250 nan 0.000 0.472 308 E N 0.176 120.479 120.200 0.172 0.000 2.430 308 E HA 0.276 4.626 4.350 0.001 0.000 0.279 308 E C -0.739 175.933 176.600 0.120 0.000 1.003 308 E CA -0.425 56.067 56.400 0.153 0.000 0.801 308 E CB 1.560 31.327 29.700 0.113 0.000 1.313 308 E HN 0.624 nan 8.360 nan 0.000 0.459 309 T N -1.462 113.162 114.554 0.117 0.000 3.464 309 T HA 0.401 4.752 4.350 0.001 0.000 0.222 309 T C -0.009 174.742 174.700 0.085 0.000 0.982 309 T CA 0.306 62.458 62.100 0.087 0.000 1.132 309 T CB 0.035 68.949 68.868 0.077 0.000 1.226 309 T HN 0.366 nan 8.240 nan 0.000 0.346 310 S N 0.130 115.893 115.700 0.105 0.000 2.603 310 S HA 0.637 5.108 4.470 0.001 0.000 0.274 310 S C -2.230 172.460 174.600 0.150 0.000 1.168 310 S CA -0.770 57.490 58.200 0.101 0.000 0.963 310 S CB 1.259 64.489 63.200 0.051 0.000 1.078 310 S HN 0.563 nan 8.310 nan 0.000 0.477 311 Y N 3.032 123.349 120.300 0.028 0.000 2.462 311 Y HA 0.744 5.294 4.550 0.001 0.000 0.346 311 Y C -0.424 175.472 175.900 -0.006 0.000 0.976 311 Y CA -0.218 57.888 58.100 0.010 0.000 1.044 311 Y CB 2.249 40.717 38.460 0.012 0.000 1.230 311 Y HN 0.648 nan 8.280 nan 0.000 0.455 312 T N 2.508 116.540 114.554 -0.871 0.000 2.942 312 T HA 0.239 4.590 4.350 0.001 0.000 0.327 312 T C 0.325 174.548 174.700 -0.795 0.000 1.360 312 T CA 0.073 61.778 62.100 -0.660 0.000 1.055 312 T CB 1.015 69.713 68.868 -0.283 0.000 1.261 312 T HN 0.788 nan 8.240 nan 0.000 0.485 313 T N 0.345 114.592 114.554 -0.512 0.000 3.088 313 T HA 0.194 4.545 4.350 0.001 0.000 0.259 313 T C 1.150 175.729 174.700 -0.203 0.000 1.122 313 T CA 0.792 62.702 62.100 -0.318 0.000 1.095 313 T CB -0.077 68.694 68.868 -0.161 0.000 0.930 313 T HN 0.623 nan 8.240 nan 0.000 0.508 314 T N 0.000 114.442 114.554 -0.187 0.000 3.816 314 T HA 0.000 4.350 4.350 0.001 0.000 0.228 314 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 314 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 314 T HN 0.000 nan 8.240 nan 0.000 0.658