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_A 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 YTTTI 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 1.142 121.329 120.200 -0.022 0.000 2.275 2 E HA 0.604 4.954 4.350 0.001 0.000 0.270 2 E C -1.351 175.232 176.600 -0.029 0.000 0.882 2 E CA -0.334 56.052 56.400 -0.023 0.000 0.758 2 E CB 3.021 32.709 29.700 -0.021 0.000 1.195 2 E HN -0.041 nan 8.360 nan 0.000 0.419 3 V N 4.761 124.657 119.914 -0.030 0.000 2.328 3 V HA 0.311 4.432 4.120 0.001 0.000 0.278 3 V C -0.374 175.697 176.094 -0.038 0.000 1.021 3 V CA -0.694 61.583 62.300 -0.039 0.000 0.838 3 V CB 1.117 32.917 31.823 -0.039 0.000 0.999 3 V HN 0.546 nan 8.190 nan 0.000 0.447 4 K N 3.535 123.908 120.400 -0.044 0.000 2.183 4 K HA 0.684 5.004 4.320 0.001 0.000 0.274 4 K C 0.125 176.693 176.600 -0.053 0.000 1.009 4 K CA -0.404 55.858 56.287 -0.041 0.000 0.888 4 K CB 1.611 34.087 32.500 -0.039 0.000 1.078 4 K HN 0.830 nan 8.250 nan 0.000 0.459 5 T N -0.523 114.005 114.554 -0.043 0.000 2.901 5 T HA 0.731 5.081 4.350 0.001 0.000 0.293 5 T C -0.295 174.389 174.700 -0.027 0.000 1.084 5 T CA -1.062 61.008 62.100 -0.049 0.000 1.008 5 T CB 0.890 69.731 68.868 -0.046 0.000 1.170 5 T HN 0.592 nan 8.240 nan 0.000 0.509 6 I N -1.699 118.858 120.570 -0.023 0.000 2.689 6 I HA 0.710 4.880 4.170 0.001 0.000 0.299 6 I C -0.673 175.448 176.117 0.006 0.000 1.059 6 I CA -1.324 59.984 61.300 0.013 0.000 1.055 6 I CB 2.256 40.292 38.000 0.059 0.000 1.243 6 I HN 0.728 nan 8.210 nan 0.000 0.425 7 K N 4.886 125.284 120.400 -0.004 0.000 2.201 7 K HA 0.677 4.998 4.320 0.001 0.000 0.278 7 K C -0.748 175.802 176.600 -0.083 0.000 1.027 7 K CA -0.546 55.698 56.287 -0.072 0.000 0.909 7 K CB 1.396 33.834 32.500 -0.104 0.000 1.062 7 K HN 0.706 nan 8.250 nan 0.000 0.465 8 V N 0.429 120.261 119.914 -0.136 0.000 3.156 8 V HA 0.685 4.805 4.120 0.001 0.000 0.310 8 V C -1.296 174.580 176.094 -0.363 0.000 1.234 8 V CA -1.119 61.156 62.300 -0.041 0.000 1.065 8 V CB 1.314 33.306 31.823 0.282 0.000 1.088 8 V HN 0.622 nan 8.190 nan 0.000 0.451 9 F N 0.323 120.406 119.950 0.222 0.000 2.532 9 F HA 0.806 5.333 4.527 0.001 0.000 0.321 9 F C 0.559 176.404 175.800 0.075 0.000 1.089 9 F CA -0.188 57.868 58.000 0.094 0.000 0.926 9 F CB 2.368 41.382 39.000 0.024 0.000 1.168 9 F HN 0.857 nan 8.300 nan 0.000 0.459 10 T N -1.392 113.223 114.554 0.101 0.000 2.912 10 T HA 0.804 5.154 4.350 0.001 0.000 0.288 10 T C -0.557 174.129 174.700 -0.023 0.000 1.030 10 T CA -0.727 61.340 62.100 -0.055 0.000 1.020 10 T CB 2.050 70.704 68.868 -0.356 0.000 1.056 10 T HN 0.720 nan 8.240 nan 0.000 0.480 11 T N -0.409 114.043 114.554 -0.169 0.000 2.802 11 T HA 0.487 4.838 4.350 0.001 0.000 0.311 11 T C 0.210 174.664 174.700 -0.409 0.000 1.405 11 T CA -0.038 61.906 62.100 -0.260 0.000 1.016 11 T CB 1.476 70.070 68.868 -0.456 0.000 1.352 11 T HN 1.169 nan 8.240 nan 0.000 0.498 12 V N -0.082 119.690 119.914 -0.236 0.000 3.502 12 V HA 0.423 4.543 4.120 0.001 0.000 0.288 12 V C 0.711 176.874 176.094 0.116 0.000 1.461 12 V CA 1.040 63.329 62.300 -0.018 0.000 1.029 12 V CB 0.384 32.320 31.823 0.190 0.000 0.843 12 V HN 0.821 nan 8.190 nan 0.000 0.438 13 D N -1.841 118.447 120.400 -0.187 0.000 2.520 13 D HA 0.179 4.819 4.640 0.001 0.000 0.223 13 D C 0.935 176.976 176.300 -0.433 0.000 1.186 13 D CA 0.222 54.000 54.000 -0.370 0.000 0.821 13 D CB -0.296 40.102 40.800 -0.669 0.000 1.072 13 D HN 0.201 nan 8.370 nan 0.000 0.518 14 N N -0.777 117.722 118.700 -0.335 0.000 2.863 14 N HA -0.209 4.531 4.740 0.001 0.000 0.245 14 N C 0.877 176.254 175.510 -0.223 0.000 1.001 14 N CA 1.967 54.903 53.050 -0.191 0.000 0.901 14 N CB -1.415 37.133 38.487 0.102 0.000 1.124 14 N HN 0.616 nan 8.380 nan 0.000 0.582 15 T N -5.453 108.926 114.554 -0.292 0.000 3.098 15 T HA 0.196 4.546 4.350 0.001 0.000 0.246 15 T C 0.444 175.002 174.700 -0.236 0.000 0.983 15 T CA -0.147 61.807 62.100 -0.242 0.000 1.094 15 T CB 0.149 68.873 68.868 -0.240 0.000 1.035 15 T HN 0.061 nan 8.240 nan 0.000 0.456 16 N N 2.420 120.974 118.700 -0.243 0.000 2.406 16 N HA 0.432 5.172 4.740 0.001 0.000 0.251 16 N C -0.964 174.311 175.510 -0.391 0.000 1.069 16 N CA -0.041 52.852 53.050 -0.263 0.000 0.947 16 N CB 1.260 39.659 38.487 -0.146 0.000 1.111 16 N HN 0.471 nan 8.380 nan 0.000 0.497 17 L N 2.901 123.859 121.223 -0.442 0.000 2.325 17 L HA 0.394 4.734 4.340 0.001 0.000 0.278 17 L C 0.030 176.599 176.870 -0.502 0.000 1.023 17 L CA -0.757 53.866 54.840 -0.361 0.000 0.811 17 L CB 1.257 43.145 42.059 -0.285 0.000 1.249 17 L HN 0.338 nan 8.230 nan 0.000 0.431 18 H N 1.235 120.380 119.070 0.124 0.000 2.646 18 H HA 0.241 4.797 4.556 0.000 0.000 0.328 18 H C -0.571 174.819 175.328 0.104 0.000 0.998 18 H CA -0.617 55.485 56.048 0.089 0.000 1.225 18 H CB 1.693 31.449 29.762 -0.011 0.000 1.457 18 H HN 0.499 nan 8.280 nan 0.000 0.505 19 T N 4.927 119.575 114.554 0.157 0.000 2.888 19 T HA 0.141 4.491 4.350 0.001 0.000 0.301 19 T C 0.475 175.144 174.700 -0.051 0.000 1.001 19 T CA -0.335 61.712 62.100 -0.088 0.000 1.147 19 T CB 0.588 69.422 68.868 -0.057 0.000 0.931 19 T HN 0.408 nan 8.240 nan 0.000 0.541 20 Q N 2.136 121.877 119.800 -0.097 0.000 2.389 20 Q HA 0.468 4.808 4.340 0.001 0.000 0.277 20 Q C -0.957 175.059 176.000 0.028 0.000 1.082 20 Q CA -0.685 55.143 55.803 0.042 0.000 0.810 20 Q CB 2.657 31.516 28.738 0.201 0.000 1.374 20 Q HN 0.568 nan 8.270 nan 0.000 0.422 21 L N 1.990 123.238 121.223 0.040 0.000 2.265 21 L HA 0.514 4.854 4.340 0.001 0.000 0.289 21 L C 0.046 176.905 176.870 -0.019 0.000 1.033 21 L CA -1.137 53.702 54.840 -0.002 0.000 0.814 21 L CB 1.351 43.401 42.059 -0.015 0.000 1.203 21 L HN 0.347 nan 8.230 nan 0.000 0.423 22 V N -0.948 118.925 119.914 -0.068 0.000 2.427 22 V HA 0.385 4.505 4.120 0.001 0.000 0.286 22 V C -0.140 175.829 176.094 -0.208 0.000 1.034 22 V CA -0.851 61.321 62.300 -0.214 0.000 0.893 22 V CB 1.823 33.422 31.823 -0.373 0.000 0.982 22 V HN 0.603 nan 8.190 nan 0.000 0.452 23 D N 4.237 124.500 120.400 -0.228 0.000 2.371 23 D HA 0.202 4.843 4.640 0.001 0.000 0.256 23 D C 0.992 177.164 176.300 -0.215 0.000 1.193 23 D CA 0.013 53.906 54.000 -0.179 0.000 0.881 23 D CB 1.439 42.143 40.800 -0.160 0.000 1.143 23 D HN 0.664 nan 8.370 nan 0.000 0.473 24 M N 2.130 121.636 119.600 -0.157 0.000 2.549 24 M HA -0.126 4.354 4.480 0.001 0.000 0.260 24 M C 1.738 177.956 176.300 -0.137 0.000 1.076 24 M CA 0.607 55.817 55.300 -0.149 0.000 1.090 24 M CB -0.076 32.470 32.600 -0.089 0.000 1.418 24 M HN 0.354 nan 8.290 nan 0.000 0.486 25 S N -0.812 114.812 115.700 -0.126 0.000 2.575 25 S HA 0.249 4.719 4.470 0.001 0.000 0.215 25 S C 0.599 175.127 174.600 -0.121 0.000 0.966 25 S CA -0.266 57.872 58.200 -0.104 0.000 0.911 25 S CB 0.031 63.183 63.200 -0.080 0.000 0.780 25 S HN 0.328 nan 8.310 nan 0.000 0.514 26 M N 2.071 121.566 119.600 -0.174 0.000 2.602 26 M HA 0.389 4.869 4.480 0.001 0.000 0.312 26 M C 0.092 176.236 176.300 -0.260 0.000 1.181 26 M CA -0.720 54.468 55.300 -0.187 0.000 0.910 26 M CB 2.320 34.805 32.600 -0.192 0.000 1.723 26 M HN 0.216 nan 8.290 nan 0.000 0.459 27 T N -1.837 112.592 114.554 -0.209 0.000 2.766 27 T HA 0.190 4.541 4.350 0.001 0.000 0.295 27 T C 0.735 175.229 174.700 -0.343 0.000 1.024 27 T CA -0.004 61.962 62.100 -0.224 0.000 1.018 27 T CB 0.477 69.287 68.868 -0.097 0.000 1.002 27 T HN 0.543 nan 8.240 nan 0.000 0.532 28 Y N 1.039 121.194 120.300 -0.241 0.000 2.181 28 Y HA 0.038 4.589 4.550 0.001 0.000 0.288 28 Y C 2.883 178.627 175.900 -0.259 0.000 1.146 28 Y CA 1.596 59.474 58.100 -0.371 0.000 1.164 28 Y CB -0.882 37.419 38.460 -0.265 0.000 0.982 28 Y HN 0.897 nan 8.280 nan 0.000 0.515 29 G N -0.459 108.344 108.800 0.005 0.000 2.469 29 G HA2 -0.293 3.667 3.960 0.001 0.000 0.219 29 G HA3 -0.293 3.667 3.960 0.001 0.000 0.219 29 G C 1.417 176.299 174.900 -0.029 0.000 1.150 29 G CA 1.022 46.123 45.100 0.002 0.000 0.763 29 G HN 0.405 nan 8.290 nan 0.000 0.561 30 Q N -0.423 119.328 119.800 -0.083 0.000 2.226 30 Q HA -0.088 4.253 4.340 0.001 0.000 0.204 30 Q C 2.625 178.564 176.000 -0.102 0.000 0.975 30 Q CA 1.262 57.014 55.803 -0.085 0.000 0.866 30 Q CB -0.025 28.649 28.738 -0.107 0.000 0.915 30 Q HN 0.634 nan 8.270 nan 0.000 0.440 31 Q N -1.613 118.072 119.800 -0.192 0.000 2.394 31 Q HA 0.056 4.397 4.340 0.001 0.000 0.218 31 Q C 0.671 176.681 176.000 0.016 0.000 0.907 31 Q CA 0.480 56.149 55.803 -0.223 0.000 0.919 31 Q CB 0.609 29.014 28.738 -0.556 0.000 1.051 31 Q HN 0.292 nan 8.270 nan 0.000 0.538 32 F N -0.540 119.411 119.950 0.002 0.000 2.746 32 F HA 0.415 4.942 4.527 0.001 0.000 0.313 32 F C 1.107 176.922 175.800 0.024 0.000 1.095 32 F CA 0.353 58.364 58.000 0.017 0.000 1.224 32 F CB 0.596 39.616 39.000 0.033 0.000 1.060 32 F HN 0.071 nan 8.300 nan 0.000 0.584 33 G N 0.598 109.514 108.800 0.194 0.000 2.627 33 G HA2 -0.159 3.801 3.960 0.001 0.000 0.214 33 G HA3 -0.159 3.801 3.960 0.001 0.000 0.214 33 G C -2.890 172.075 174.900 0.108 0.000 1.331 33 G CA -1.401 43.772 45.100 0.123 0.000 0.891 33 G HN -0.083 nan 8.290 nan 0.000 0.539 34 P HA 0.310 nan 4.420 nan 0.000 0.260 34 P C -0.018 177.246 177.300 -0.060 0.000 1.172 34 P CA 0.831 63.914 63.100 -0.029 0.000 0.760 34 P CB 0.581 32.317 31.700 0.060 0.000 0.773 35 T N 3.426 117.813 114.554 -0.279 0.000 2.893 35 T HA 0.556 4.907 4.350 0.001 0.000 0.293 35 T C -0.984 173.419 174.700 -0.496 0.000 1.027 35 T CA -0.314 61.691 62.100 -0.159 0.000 0.988 35 T CB 0.799 69.706 68.868 0.065 0.000 1.043 35 T HN 0.104 nan 8.240 nan 0.000 0.461 36 Y N 1.248 121.623 120.300 0.125 0.000 2.462 36 Y HA 0.714 5.264 4.550 0.001 0.000 0.346 36 Y C -0.662 175.240 175.900 0.004 0.000 0.976 36 Y CA -1.344 56.774 58.100 0.030 0.000 1.044 36 Y CB 1.660 40.097 38.460 -0.038 0.000 1.230 36 Y HN 0.407 nan 8.280 nan 0.000 0.455 37 L N 3.421 124.637 121.223 -0.012 0.000 2.342 37 L HA 0.469 4.809 4.340 0.001 0.000 0.276 37 L C -0.264 176.491 176.870 -0.192 0.000 0.997 37 L CA -0.490 54.189 54.840 -0.269 0.000 0.838 37 L CB 0.944 42.719 42.059 -0.473 0.000 1.224 37 L HN 0.797 nan 8.230 nan 0.000 0.416 38 D N 4.092 124.376 120.400 -0.193 0.000 2.751 38 D HA -0.160 4.481 4.640 0.001 0.000 0.233 38 D C 1.167 177.338 176.300 -0.216 0.000 1.149 38 D CA 2.013 55.898 54.000 -0.193 0.000 0.682 38 D CB -0.935 39.772 40.800 -0.156 0.000 1.068 38 D HN 1.405 nan 8.370 nan 0.000 0.429 39 G N -1.922 106.734 108.800 -0.240 0.000 2.253 39 G HA2 -0.110 3.851 3.960 0.001 0.000 0.251 39 G HA3 -0.110 3.851 3.960 0.001 0.000 0.251 39 G C 0.559 175.407 174.900 -0.086 0.000 0.998 39 G CA 0.687 45.628 45.100 -0.265 0.000 0.621 39 G HN 1.491 nan 8.290 nan 0.000 0.524 40 A N 0.414 123.204 122.820 -0.051 0.000 2.363 40 A HA 0.532 4.852 4.320 0.001 0.000 0.270 40 A C 0.210 177.819 177.584 0.042 0.000 1.121 40 A CA 0.521 52.547 52.037 -0.018 0.000 0.800 40 A CB 0.493 19.461 19.000 -0.053 0.000 1.052 40 A HN 0.463 nan 8.150 nan 0.000 0.493 41 D N 2.124 122.540 120.400 0.027 0.000 2.346 41 D HA 0.193 4.833 4.640 0.001 0.000 0.260 41 D C 0.757 176.979 176.300 -0.130 0.000 1.252 41 D CA 0.285 54.203 54.000 -0.138 0.000 0.895 41 D CB 0.708 41.463 40.800 -0.074 0.000 1.097 41 D HN 0.424 nan 8.370 nan 0.000 0.489 42 V N 1.262 121.070 119.914 -0.177 0.000 3.121 42 V HA 0.145 4.265 4.120 0.001 0.000 0.344 42 V C 1.593 177.681 176.094 -0.010 0.000 1.390 42 V CA -0.190 62.070 62.300 -0.066 0.000 1.177 42 V CB -0.210 31.555 31.823 -0.097 0.000 1.163 42 V HN 0.402 nan 8.190 nan 0.000 0.484 43 T N 1.222 115.719 114.554 -0.094 0.000 2.699 43 T HA -0.198 4.152 4.350 0.001 0.000 0.268 43 T C 1.581 176.289 174.700 0.015 0.000 1.036 43 T CA 2.407 64.480 62.100 -0.045 0.000 1.147 43 T CB -0.229 68.578 68.868 -0.102 0.000 0.862 43 T HN 0.610 nan 8.240 nan 0.000 0.446 44 K N 0.321 120.728 120.400 0.012 0.000 2.444 44 K HA 0.321 4.642 4.320 0.001 0.000 0.193 44 K C 0.644 177.270 176.600 0.043 0.000 1.024 44 K CA -0.074 56.224 56.287 0.019 0.000 1.077 44 K CB 0.291 32.799 32.500 0.013 0.000 0.833 44 K HN 0.435 nan 8.250 nan 0.000 0.517 45 I N 0.935 121.562 120.570 0.094 0.000 2.566 45 I HA 0.154 4.325 4.170 0.001 0.000 0.303 45 I C -0.763 175.401 176.117 0.079 0.000 0.983 45 I CA -0.719 60.655 61.300 0.125 0.000 1.235 45 I CB 1.072 39.178 38.000 0.177 0.000 1.386 45 I HN -0.081 nan 8.210 nan 0.000 0.494 46 K N 6.589 127.007 120.400 0.029 0.000 2.118 46 K HA 0.425 4.745 4.320 0.001 0.000 0.267 46 K C -2.442 174.119 176.600 -0.066 0.000 0.991 46 K CA -1.516 54.702 56.287 -0.116 0.000 0.916 46 K CB 0.757 33.217 32.500 -0.068 0.000 1.041 46 K HN 0.397 nan 8.250 nan 0.000 0.455 47 P HA -0.055 nan 4.420 nan 0.000 0.264 47 P C -0.978 176.395 177.300 0.123 0.000 1.183 47 P CA 0.520 63.583 63.100 -0.061 0.000 0.763 47 P CB 0.321 31.868 31.700 -0.255 0.000 0.807 48 H N 0.223 119.198 119.070 -0.157 0.000 2.479 48 H HA 0.155 4.711 4.556 0.001 0.000 0.335 48 H C 1.211 176.438 175.328 -0.168 0.000 1.142 48 H CA -1.225 54.635 56.048 -0.312 0.000 1.234 48 H CB 1.284 30.661 29.762 -0.642 0.000 1.503 48 H HN 0.076 nan 8.280 nan 0.000 0.510 49 V N 1.745 121.677 119.914 0.030 0.000 2.380 49 V HA -0.327 3.794 4.120 0.001 0.000 0.251 49 V C 1.968 178.109 176.094 0.080 0.000 1.063 49 V CA 1.998 64.324 62.300 0.043 0.000 1.055 49 V CB -0.469 31.362 31.823 0.013 0.000 0.657 49 V HN 0.821 nan 8.190 nan 0.000 0.455 50 N N -0.866 117.872 118.700 0.064 0.000 2.571 50 N HA -0.120 4.620 4.740 0.001 0.000 0.189 50 N C 1.484 177.139 175.510 0.242 0.000 1.154 50 N CA 0.454 53.574 53.050 0.116 0.000 0.907 50 N CB -0.083 38.463 38.487 0.098 0.000 0.977 50 N HN 0.701 nan 8.380 nan 0.000 0.449 51 H N -0.308 118.906 119.070 0.238 0.000 2.548 51 H HA 0.059 4.616 4.556 0.001 0.000 0.265 51 H C 0.136 175.641 175.328 0.295 0.000 0.969 51 H CA -0.301 55.932 56.048 0.309 0.000 1.155 51 H CB 0.372 30.422 29.762 0.480 0.000 1.394 51 H HN 0.319 nan 8.280 nan 0.000 0.570 52 E N 0.721 121.111 120.200 0.316 0.000 2.558 52 E HA -0.076 4.274 4.350 0.001 0.000 0.255 52 E C 0.899 177.634 176.600 0.225 0.000 0.968 52 E CA 0.710 57.244 56.400 0.223 0.000 0.939 52 E CB 0.190 29.976 29.700 0.144 0.000 0.921 52 E HN 0.622 nan 8.360 nan 0.000 0.477 53 G N 3.902 112.837 108.800 0.225 0.000 2.184 53 G HA2 -0.322 3.638 3.960 0.001 0.000 0.264 53 G HA3 -0.322 3.638 3.960 0.001 0.000 0.264 53 G C 0.132 175.256 174.900 0.374 0.000 0.975 53 G CA 0.590 45.878 45.100 0.313 0.000 0.642 53 G HN 0.539 nan 8.290 nan 0.000 0.536 54 K N 0.475 121.063 120.400 0.313 0.000 2.126 54 K HA 0.491 4.812 4.320 0.001 0.000 0.257 54 K C -0.021 176.701 176.600 0.204 0.000 1.007 54 K CA 0.069 56.448 56.287 0.153 0.000 0.928 54 K CB 0.647 33.102 32.500 -0.076 0.000 1.013 54 K HN 0.086 nan 8.250 nan 0.000 0.473 55 T N 2.350 116.898 114.554 -0.010 0.000 2.767 55 T HA 0.394 4.744 4.350 0.001 0.000 0.284 55 T C -0.706 173.888 174.700 -0.177 0.000 0.973 55 T CA -0.407 61.726 62.100 0.055 0.000 0.996 55 T CB 0.065 68.945 68.868 0.020 0.000 0.927 55 T HN 0.214 nan 8.240 nan 0.000 0.456 56 F N 2.008 121.979 119.950 0.035 0.000 2.480 56 F HA 0.592 5.119 4.527 0.001 0.000 0.329 56 F C -0.074 175.754 175.800 0.046 0.000 1.091 56 F CA -1.213 56.808 58.000 0.035 0.000 0.972 56 F CB 1.172 40.143 39.000 -0.048 0.000 1.150 56 F HN 0.427 nan 8.300 nan 0.000 0.467 57 F N 2.420 122.468 119.950 0.164 0.000 2.394 57 F HA 0.599 5.127 4.527 0.000 0.000 0.340 57 F C 0.235 176.172 175.800 0.228 0.000 1.105 57 F CA -0.716 57.377 58.000 0.155 0.000 1.124 57 F CB 1.259 40.316 39.000 0.096 0.000 1.145 57 F HN 0.216 nan 8.300 nan 0.000 0.505 58 V N 1.510 121.572 119.914 0.246 0.000 3.158 58 V HA 0.618 4.738 4.120 0.001 0.000 0.311 58 V C -0.694 175.530 176.094 0.217 0.000 1.181 58 V CA -1.369 61.059 62.300 0.213 0.000 1.054 58 V CB 1.790 33.625 31.823 0.020 0.000 1.085 58 V HN 0.533 nan 8.190 nan 0.000 0.446 59 L N 2.065 123.405 121.223 0.194 0.000 2.375 59 L HA 0.468 4.808 4.340 0.001 0.000 0.271 59 L C -2.150 174.790 176.870 0.116 0.000 1.107 59 L CA -1.651 53.289 54.840 0.167 0.000 0.806 59 L CB 1.367 43.520 42.059 0.157 0.000 1.146 59 L HN 0.502 nan 8.230 nan 0.000 0.447 60 P HA 0.013 nan 4.420 nan 0.000 0.268 60 P C 0.102 177.442 177.300 0.067 0.000 1.282 60 P CA -0.045 63.110 63.100 0.091 0.000 0.880 60 P CB 0.605 32.382 31.700 0.127 0.000 0.971 61 S N 1.439 117.162 115.700 0.039 0.000 2.578 61 S HA 0.199 4.669 4.470 0.001 0.000 0.231 61 S C 0.158 174.766 174.600 0.014 0.000 0.994 61 S CA -0.407 57.813 58.200 0.033 0.000 0.956 61 S CB -0.273 62.951 63.200 0.040 0.000 0.870 61 S HN 0.437 nan 8.310 nan 0.000 0.494 62 D N -0.779 119.620 120.400 -0.002 0.000 2.596 62 D HA 0.375 5.015 4.640 0.001 0.000 0.262 62 D C -0.260 176.035 176.300 -0.009 0.000 1.210 62 D CA -0.615 53.377 54.000 -0.013 0.000 0.873 62 D CB 0.130 40.907 40.800 -0.038 0.000 1.408 62 D HN -0.221 nan 8.370 nan 0.000 0.441 63 D N -0.273 120.122 120.400 -0.007 0.000 2.116 63 D HA -0.142 4.498 4.640 0.001 0.000 0.193 63 D C 1.674 177.977 176.300 0.005 0.000 0.998 63 D CA 2.322 56.324 54.000 0.002 0.000 0.836 63 D CB -0.492 40.309 40.800 0.001 0.000 0.951 63 D HN 0.543 nan 8.370 nan 0.000 0.449 64 T N 0.824 115.366 114.554 -0.021 0.000 2.652 64 T HA -0.096 4.254 4.350 0.001 0.000 0.267 64 T C 2.193 176.886 174.700 -0.012 0.000 1.039 64 T CA 0.734 62.820 62.100 -0.023 0.000 1.153 64 T CB -0.384 68.436 68.868 -0.080 0.000 0.863 64 T HN 0.126 nan 8.240 nan 0.000 0.428 65 L N 0.226 121.415 121.223 -0.057 0.000 2.083 65 L HA -0.062 4.278 4.340 0.001 0.000 0.209 65 L C 2.937 179.854 176.870 0.079 0.000 1.083 65 L CA 1.289 56.127 54.840 -0.004 0.000 0.752 65 L CB -0.519 41.518 42.059 -0.036 0.000 0.899 65 L HN 0.158 nan 8.230 nan 0.000 0.433 66 R N -0.396 120.148 120.500 0.074 0.000 2.081 66 R HA -0.127 4.213 4.340 0.001 0.000 0.235 66 R C 2.535 178.934 176.300 0.165 0.000 1.131 66 R CA 1.667 57.836 56.100 0.115 0.000 0.960 66 R CB -0.332 30.014 30.300 0.076 0.000 0.856 66 R HN 0.277 nan 8.270 nan 0.000 0.436 67 S N 0.803 116.584 115.700 0.134 0.000 2.368 67 S HA -0.144 4.326 4.470 0.001 0.000 0.225 67 S C 1.681 176.405 174.600 0.206 0.000 1.030 67 S CA 1.274 59.579 58.200 0.176 0.000 0.999 67 S CB -0.098 63.172 63.200 0.117 0.000 0.844 67 S HN 0.392 nan 8.310 nan 0.000 0.459 68 E N 1.274 121.568 120.200 0.156 0.000 2.106 68 E HA -0.073 4.277 4.350 0.001 0.000 0.192 68 E C 2.348 179.062 176.600 0.189 0.000 0.984 68 E CA 0.971 57.455 56.400 0.139 0.000 0.806 68 E CB -0.241 29.526 29.700 0.112 0.000 0.750 68 E HN 0.510 nan 8.360 nan 0.000 0.458 69 A N 1.011 123.984 122.820 0.256 0.000 1.898 69 A HA -0.176 4.144 4.320 0.001 0.000 0.216 69 A C 1.977 179.780 177.584 0.364 0.000 1.181 69 A CA 1.040 53.314 52.037 0.395 0.000 0.620 69 A CB -0.656 18.563 19.000 0.364 0.000 0.819 69 A HN 0.340 nan 8.150 nan 0.000 0.442 70 F N 0.993 121.057 119.950 0.190 0.000 2.113 70 F HA -0.117 4.411 4.527 0.000 0.000 0.297 70 F C 2.156 178.073 175.800 0.196 0.000 1.103 70 F CA 1.988 60.081 58.000 0.155 0.000 1.248 70 F CB -0.143 38.905 39.000 0.078 0.000 0.999 70 F HN 0.197 nan 8.300 nan 0.000 0.475 71 E N -0.703 119.472 120.200 -0.041 0.000 2.153 71 E HA -0.248 4.103 4.350 0.001 0.000 0.194 71 E C 1.973 178.555 176.600 -0.031 0.000 0.988 71 E CA 1.337 57.685 56.400 -0.087 0.000 0.811 71 E CB -0.756 28.991 29.700 0.079 0.000 0.746 71 E HN 0.579 nan 8.360 nan 0.000 0.466 72 Y N -0.635 119.549 120.300 -0.192 0.000 2.262 72 Y HA -0.107 4.443 4.550 0.000 0.000 0.295 72 Y C 1.494 177.104 175.900 -0.482 0.000 1.121 72 Y CA 1.147 59.023 58.100 -0.373 0.000 1.144 72 Y CB -0.132 38.009 38.460 -0.533 0.000 1.043 72 Y HN -0.016 nan 8.280 nan 0.000 0.528 73 Y N -1.932 118.290 120.300 -0.129 0.000 2.458 73 Y HA 0.181 4.732 4.550 0.001 0.000 0.254 73 Y C 0.460 176.258 175.900 -0.170 0.000 1.120 73 Y CA 0.638 58.585 58.100 -0.255 0.000 1.282 73 Y CB -0.223 38.025 38.460 -0.354 0.000 1.109 73 Y HN 0.151 nan 8.280 nan 0.000 0.526 74 H N 0.563 119.472 119.070 -0.267 0.000 2.839 74 H HA -0.133 4.423 4.556 0.000 0.000 0.298 74 H C -0.282 175.074 175.328 0.048 0.000 1.224 74 H CA 0.359 56.200 56.048 -0.344 0.000 1.144 74 H CB -1.522 28.125 29.762 -0.192 0.000 1.372 74 H HN 0.343 nan 8.280 nan 0.000 0.408 75 T N -1.930 112.724 114.554 0.166 0.000 2.856 75 T HA 0.611 4.961 4.350 0.001 0.000 0.283 75 T C 0.900 175.733 174.700 0.223 0.000 1.008 75 T CA -1.068 61.074 62.100 0.069 0.000 0.997 75 T CB 2.328 70.947 68.868 -0.415 0.000 0.992 75 T HN 0.192 nan 8.240 nan 0.000 0.454 76 L N 0.287 121.608 121.223 0.164 0.000 2.701 76 L HA 0.316 4.656 4.340 0.001 0.000 0.238 76 L C 0.660 177.590 176.870 0.100 0.000 1.106 76 L CA -0.172 54.746 54.840 0.130 0.000 0.898 76 L CB 0.292 42.392 42.059 0.068 0.000 1.188 76 L HN 0.687 nan 8.230 nan 0.000 0.508 77 D N 1.342 121.802 120.400 0.100 0.000 2.338 77 D HA -0.067 4.574 4.640 0.001 0.000 0.255 77 D C 1.123 177.503 176.300 0.134 0.000 1.237 77 D CA 0.242 54.308 54.000 0.110 0.000 0.883 77 D CB 1.235 42.111 40.800 0.127 0.000 1.087 77 D HN 0.187 nan 8.370 nan 0.000 0.485 78 E N 2.375 122.643 120.200 0.113 0.000 2.160 78 E HA -0.226 4.124 4.350 0.001 0.000 0.195 78 E C 1.308 177.982 176.600 0.123 0.000 0.991 78 E CA 1.252 57.722 56.400 0.118 0.000 0.810 78 E CB 0.160 29.917 29.700 0.095 0.000 0.742 78 E HN 0.503 nan 8.360 nan 0.000 0.466 79 S N -0.241 115.525 115.700 0.109 0.000 2.474 79 S HA -0.149 4.321 4.470 0.001 0.000 0.235 79 S C 1.757 176.386 174.600 0.050 0.000 0.997 79 S CA 0.486 58.735 58.200 0.081 0.000 0.949 79 S CB -0.638 62.600 63.200 0.064 0.000 0.766 79 S HN 0.434 nan 8.310 nan 0.000 0.517 80 F N 2.027 121.936 119.950 -0.068 0.000 2.087 80 F HA -0.128 4.399 4.527 0.001 0.000 0.299 80 F C 1.950 177.628 175.800 -0.203 0.000 1.100 80 F CA 1.436 59.336 58.000 -0.166 0.000 1.226 80 F CB -0.497 38.363 39.000 -0.233 0.000 0.983 80 F HN 0.268 nan 8.300 nan 0.000 0.479 81 L N 0.707 121.905 121.223 -0.041 0.000 2.083 81 L HA -0.047 4.293 4.340 0.001 0.000 0.209 81 L C 2.568 179.277 176.870 -0.268 0.000 1.083 81 L CA 2.093 56.870 54.840 -0.104 0.000 0.752 81 L CB -1.792 40.326 42.059 0.098 0.000 0.899 81 L HN 0.272 nan 8.230 nan 0.000 0.433 82 G N -1.027 107.667 108.800 -0.177 0.000 2.421 82 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 82 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 82 G C 1.766 176.479 174.900 -0.312 0.000 1.171 82 G CA 0.581 45.549 45.100 -0.219 0.000 0.775 82 G HN 0.360 nan 8.290 nan 0.000 0.543 83 R N -1.111 119.224 120.500 -0.275 0.000 2.115 83 R HA -0.065 4.275 4.340 0.001 0.000 0.230 83 R C 2.290 178.369 176.300 -0.368 0.000 1.111 83 R CA 1.145 57.077 56.100 -0.281 0.000 0.976 83 R CB -0.472 29.674 30.300 -0.257 0.000 0.870 83 R HN 0.484 nan 8.270 nan 0.000 0.445 84 Y N 1.314 121.183 120.300 -0.719 0.000 2.133 84 Y HA -0.156 4.394 4.550 0.001 0.000 0.287 84 Y C 2.140 177.712 175.900 -0.547 0.000 1.134 84 Y CA 1.303 58.972 58.100 -0.719 0.000 1.133 84 Y CB -0.228 37.689 38.460 -0.905 0.000 0.987 84 Y HN -0.129 nan 8.280 nan 0.000 0.502 85 M N -0.486 118.645 119.600 -0.781 0.000 2.117 85 M HA -0.193 4.288 4.480 0.001 0.000 0.262 85 M C 2.581 178.527 176.300 -0.590 0.000 1.065 85 M CA 1.848 56.599 55.300 -0.914 0.000 1.114 85 M CB -1.629 30.157 32.600 -1.357 0.000 1.361 85 M HN 0.393 nan 8.290 nan 0.000 0.408 86 S N 0.321 115.766 115.700 -0.426 0.000 2.370 86 S HA -0.112 4.359 4.470 0.001 0.000 0.226 86 S C 2.008 176.540 174.600 -0.114 0.000 1.033 86 S CA 1.656 59.747 58.200 -0.182 0.000 1.011 86 S CB -0.116 63.034 63.200 -0.083 0.000 0.852 86 S HN 0.491 nan 8.310 nan 0.000 0.457 87 A N 1.150 123.868 122.820 -0.170 0.000 1.898 87 A HA 0.076 4.396 4.320 0.001 0.000 0.216 87 A C 2.143 179.584 177.584 -0.239 0.000 1.181 87 A CA 1.508 53.465 52.037 -0.134 0.000 0.620 87 A CB -0.899 18.005 19.000 -0.161 0.000 0.819 87 A HN 0.570 nan 8.150 nan 0.000 0.442 88 L N 0.685 121.693 121.223 -0.358 0.000 2.131 88 L HA -0.152 4.188 4.340 0.001 0.000 0.210 88 L C 1.875 178.526 176.870 -0.366 0.000 1.092 88 L CA 2.376 56.973 54.840 -0.406 0.000 0.759 88 L CB -0.905 40.794 42.059 -0.601 0.000 0.903 88 L HN 0.484 nan 8.230 nan 0.000 0.435 89 N N -1.476 117.006 118.700 -0.363 0.000 2.272 89 N HA -0.213 4.527 4.740 0.001 0.000 0.185 89 N C 1.812 177.069 175.510 -0.421 0.000 1.014 89 N CA 1.525 54.356 53.050 -0.364 0.000 0.870 89 N CB -0.053 38.215 38.487 -0.365 0.000 0.975 89 N HN 0.554 nan 8.380 nan 0.000 0.433 90 H N -1.471 117.422 119.070 -0.294 0.000 2.361 90 H HA 0.055 4.611 4.556 0.000 0.000 0.308 90 H C 1.950 176.883 175.328 -0.657 0.000 1.053 90 H CA 1.842 57.686 56.048 -0.341 0.000 1.377 90 H CB -0.701 28.886 29.762 -0.292 0.000 1.434 90 H HN 0.418 nan 8.280 nan 0.000 0.548 91 T N 0.558 114.647 114.554 -0.776 0.000 2.881 91 T HA -0.138 4.213 4.350 0.001 0.000 0.270 91 T C 1.825 176.291 174.700 -0.390 0.000 1.068 91 T CA 1.331 62.743 62.100 -1.147 0.000 1.131 91 T CB -0.191 68.150 68.868 -0.878 0.000 0.871 91 T HN 0.481 nan 8.240 nan 0.000 0.479 92 K N 0.980 121.230 120.400 -0.249 0.000 2.362 92 K HA -0.013 4.307 4.320 0.001 0.000 0.200 92 K C 1.897 178.486 176.600 -0.018 0.000 1.046 92 K CA 0.713 56.953 56.287 -0.079 0.000 0.952 92 K CB -0.049 32.375 32.500 -0.127 0.000 0.753 92 K HN 0.189 nan 8.250 nan 0.000 0.466 93 K N -0.083 120.273 120.400 -0.072 0.000 2.400 93 K HA 0.037 4.357 4.320 0.001 0.000 0.194 93 K C 0.137 176.816 176.600 0.132 0.000 1.033 93 K CA 0.099 56.399 56.287 0.021 0.000 1.021 93 K CB 0.108 32.622 32.500 0.023 0.000 0.808 93 K HN 0.141 nan 8.250 nan 0.000 0.505 94 W N 2.413 123.646 121.300 -0.113 0.000 2.093 94 W HA 0.151 4.811 4.660 0.000 0.000 0.352 94 W C 0.714 176.940 176.519 -0.488 0.000 1.294 94 W CA -0.717 56.421 57.345 -0.345 0.000 1.290 94 W CB 0.251 29.389 29.460 -0.537 0.000 1.149 94 W HN -0.300 nan 8.180 nan 0.000 0.606 95 K N 1.785 121.980 120.400 -0.342 0.000 2.182 95 K HA 0.412 4.732 4.320 0.001 0.000 0.262 95 K C -1.109 175.156 176.600 -0.558 0.000 0.957 95 K CA -0.920 55.190 56.287 -0.295 0.000 0.842 95 K CB 1.030 33.450 32.500 -0.133 0.000 1.099 95 K HN 0.189 nan 8.250 nan 0.000 0.438 96 F N 3.747 123.732 119.950 0.058 0.000 2.449 96 F HA 0.224 4.751 4.527 0.001 0.000 0.344 96 F C -1.782 174.023 175.800 0.008 0.000 1.180 96 F CA -1.874 56.150 58.000 0.039 0.000 1.209 96 F CB 0.956 39.989 39.000 0.054 0.000 1.440 96 F HN 0.227 nan 8.300 nan 0.000 0.526 97 P HA 0.075 nan 4.420 nan 0.000 0.274 97 P C -0.649 176.680 177.300 0.048 0.000 1.237 97 P CA -0.382 62.746 63.100 0.047 0.000 0.793 97 P CB 1.057 32.752 31.700 -0.008 0.000 0.977 98 Q N 0.720 120.536 119.800 0.026 0.000 2.295 98 Q HA 0.339 4.679 4.340 0.001 0.000 0.259 98 Q C -0.591 175.414 176.000 0.007 0.000 0.976 98 Q CA -0.306 55.507 55.803 0.016 0.000 0.923 98 Q CB 1.076 29.817 28.738 0.005 0.000 1.185 98 Q HN 0.205 nan 8.270 nan 0.000 0.410 99 V N 1.022 120.945 119.914 0.016 0.000 2.409 99 V HA 0.437 4.557 4.120 0.001 0.000 0.290 99 V C 0.802 176.922 176.094 0.042 0.000 1.017 99 V CA -0.260 62.047 62.300 0.012 0.000 0.841 99 V CB 1.369 33.204 31.823 0.020 0.000 1.003 99 V HN 0.968 nan 8.190 nan 0.000 0.426 100 G N 3.508 112.312 108.800 0.007 0.000 2.249 100 G HA2 0.061 4.021 3.960 0.001 0.000 0.273 100 G HA3 0.061 4.021 3.960 0.001 0.000 0.273 100 G C 1.148 176.172 174.900 0.206 0.000 1.036 100 G CA 0.679 45.827 45.100 0.080 0.000 0.824 100 G HN 2.351 nan 8.290 nan 0.000 0.504 101 G N -2.289 106.566 108.800 0.093 0.000 2.159 101 G HA2 -0.164 3.796 3.960 0.001 0.000 0.256 101 G HA3 -0.164 3.796 3.960 0.001 0.000 0.256 101 G C 0.253 175.170 174.900 0.029 0.000 0.977 101 G CA 0.797 45.935 45.100 0.063 0.000 0.652 101 G HN 1.462 nan 8.290 nan 0.000 0.531 102 L N 0.089 121.331 121.223 0.033 0.000 2.354 102 L HA 0.601 4.942 4.340 0.001 0.000 0.264 102 L C 0.320 177.186 176.870 -0.006 0.000 1.008 102 L CA -1.041 53.795 54.840 -0.006 0.000 0.819 102 L CB 2.191 44.244 42.059 -0.010 0.000 1.339 102 L HN 0.022 nan 8.230 nan 0.000 0.420 103 T N 0.969 115.509 114.554 -0.023 0.000 2.752 103 T HA 0.232 4.582 4.350 0.001 0.000 0.295 103 T C 0.072 174.800 174.700 0.048 0.000 0.923 103 T CA 0.141 62.251 62.100 0.018 0.000 1.112 103 T CB 0.934 69.796 68.868 -0.011 0.000 0.884 103 T HN 0.564 nan 8.240 nan 0.000 0.525 104 S N 2.743 118.492 115.700 0.081 0.000 2.776 104 S HA 0.801 5.271 4.470 0.001 0.000 0.306 104 S C -0.793 173.889 174.600 0.136 0.000 1.114 104 S CA -0.883 57.358 58.200 0.068 0.000 0.973 104 S CB 0.618 63.836 63.200 0.030 0.000 1.250 104 S HN 0.579 nan 8.310 nan 0.000 0.549 105 I N 1.743 122.334 120.570 0.035 0.000 2.499 105 I HA 0.381 4.551 4.170 0.001 0.000 0.288 105 I C -0.370 175.636 176.117 -0.185 0.000 1.048 105 I CA -0.730 60.505 61.300 -0.110 0.000 1.062 105 I CB 1.937 39.842 38.000 -0.158 0.000 1.238 105 I HN 0.564 nan 8.210 nan 0.000 0.426 106 K N 5.055 125.308 120.400 -0.245 0.000 2.451 106 K HA -0.007 4.313 4.320 0.001 0.000 0.280 106 K C -0.512 175.959 176.600 -0.215 0.000 1.020 106 K CA -0.221 55.970 56.287 -0.159 0.000 1.008 106 K CB 0.725 33.130 32.500 -0.158 0.000 0.917 106 K HN 0.532 nan 8.250 nan 0.000 0.478 107 W N 3.542 124.740 121.300 -0.171 0.000 2.343 107 W HA 0.172 4.832 4.660 0.000 0.000 0.337 107 W C -0.587 175.782 176.519 -0.251 0.000 1.320 107 W CA 1.016 58.257 57.345 -0.174 0.000 1.290 107 W CB 0.236 29.692 29.460 -0.006 0.000 1.206 107 W HN 0.636 nan 8.180 nan 0.000 0.565 108 A N 5.103 127.040 122.820 -1.472 0.000 2.590 108 A HA 0.278 4.598 4.320 0.001 0.000 0.296 108 A C -0.357 176.394 177.584 -1.387 0.000 1.050 108 A CA -0.355 50.922 52.037 -1.267 0.000 0.697 108 A CB 0.638 19.160 19.000 -0.797 0.000 1.277 108 A HN 0.669 nan 8.150 nan 0.000 0.411 109 D N 1.934 121.819 120.400 -0.858 0.000 2.702 109 D HA -0.187 4.453 4.640 0.001 0.000 0.233 109 D C 0.221 176.288 176.300 -0.387 0.000 1.164 109 D CA 1.730 55.484 54.000 -0.410 0.000 0.638 109 D CB -0.947 39.815 40.800 -0.063 0.000 1.041 109 D HN 0.814 nan 8.370 nan 0.000 0.422 110 N N -0.638 117.740 118.700 -0.536 0.000 2.708 110 N HA -0.247 4.494 4.740 0.001 0.000 0.249 110 N C 0.559 176.043 175.510 -0.043 0.000 1.097 110 N CA 1.199 54.249 53.050 0.001 0.000 0.710 110 N CB -1.384 37.238 38.487 0.225 0.000 1.032 110 N HN 0.668 nan 8.380 nan 0.000 0.551 111 N N -0.349 118.029 118.700 -0.536 0.000 2.434 111 N HA -0.010 4.731 4.740 0.001 0.000 0.196 111 N C 1.581 176.892 175.510 -0.330 0.000 1.183 111 N CA 0.555 53.292 53.050 -0.521 0.000 0.849 111 N CB -1.049 36.745 38.487 -1.156 0.000 0.992 111 N HN 0.550 nan 8.380 nan 0.000 0.460 112 C N -1.024 118.268 119.300 -0.013 0.000 2.422 112 C HA -0.042 4.418 4.460 0.001 0.000 0.279 112 C C 2.502 177.544 174.990 0.086 0.000 1.305 112 C CA 0.290 59.367 59.018 0.097 0.000 1.757 112 C CB -1.913 25.923 27.740 0.160 0.000 1.962 112 C HN 0.556 nan 8.230 nan 0.000 0.499 113 Y N 1.330 121.665 120.300 0.059 0.000 2.242 113 Y HA 0.127 4.677 4.550 0.001 0.000 0.291 113 Y C 2.170 177.989 175.900 -0.135 0.000 1.137 113 Y CA 0.989 58.999 58.100 -0.150 0.000 1.181 113 Y CB -0.843 37.574 38.460 -0.071 0.000 0.989 113 Y HN 0.212 nan 8.280 nan 0.000 0.527 114 L N 0.003 120.732 121.223 -0.823 0.000 2.093 114 L HA -0.152 4.188 4.340 0.001 0.000 0.208 114 L C 2.917 179.656 176.870 -0.218 0.000 1.085 114 L CA 1.410 55.910 54.840 -0.566 0.000 0.755 114 L CB -0.649 41.088 42.059 -0.538 0.000 0.904 114 L HN 0.381 nan 8.230 nan 0.000 0.435 115 S N -0.760 114.831 115.700 -0.182 0.000 2.368 115 S HA -0.192 4.278 4.470 0.001 0.000 0.225 115 S C 2.250 176.796 174.600 -0.090 0.000 1.030 115 S CA 1.824 59.975 58.200 -0.082 0.000 0.999 115 S CB -0.063 63.098 63.200 -0.065 0.000 0.844 115 S HN 0.372 nan 8.310 nan 0.000 0.459 116 S N 0.432 116.079 115.700 -0.088 0.000 2.368 116 S HA -0.056 4.414 4.470 0.001 0.000 0.225 116 S C 1.870 176.429 174.600 -0.068 0.000 1.030 116 S CA 1.287 59.456 58.200 -0.052 0.000 0.999 116 S CB -0.425 62.748 63.200 -0.046 0.000 0.844 116 S HN 0.412 nan 8.310 nan 0.000 0.459 117 V N 1.845 121.713 119.914 -0.076 0.000 2.295 117 V HA -0.149 3.972 4.120 0.001 0.000 0.246 117 V C 2.257 178.343 176.094 -0.014 0.000 1.049 117 V CA 1.653 63.935 62.300 -0.030 0.000 1.024 117 V CB -0.612 31.194 31.823 -0.028 0.000 0.648 117 V HN 0.396 nan 8.190 nan 0.000 0.447 118 L N -0.332 120.900 121.223 0.015 0.000 2.046 118 L HA -0.137 4.203 4.340 0.001 0.000 0.208 118 L C 2.184 179.034 176.870 -0.033 0.000 1.077 118 L CA 1.864 56.765 54.840 0.102 0.000 0.747 118 L CB -0.604 41.541 42.059 0.144 0.000 0.896 118 L HN 0.204 nan 8.230 nan 0.000 0.432 119 L N -0.570 120.537 121.223 -0.194 0.000 2.046 119 L HA -0.194 4.146 4.340 0.001 0.000 0.208 119 L C 2.673 179.320 176.870 -0.373 0.000 1.077 119 L CA 1.305 55.897 54.840 -0.414 0.000 0.747 119 L CB -0.942 40.540 42.059 -0.962 0.000 0.896 119 L HN 0.397 nan 8.230 nan 0.000 0.432 120 A N 0.015 122.641 122.820 -0.324 0.000 1.873 120 A HA -0.145 4.175 4.320 0.001 0.000 0.215 120 A C 2.247 179.595 177.584 -0.395 0.000 1.186 120 A CA 1.282 53.071 52.037 -0.413 0.000 0.616 120 A CB -0.742 17.789 19.000 -0.782 0.000 0.823 120 A HN 0.334 nan 8.150 nan 0.000 0.442 121 L N -0.720 120.363 121.223 -0.232 0.000 2.043 121 L HA -0.296 4.044 4.340 0.001 0.000 0.212 121 L C 2.818 179.684 176.870 -0.006 0.000 1.075 121 L CA 1.720 56.481 54.840 -0.132 0.000 0.752 121 L CB -0.621 41.457 42.059 0.032 0.000 0.891 121 L HN 0.501 nan 8.230 nan 0.000 0.432 122 Q N -0.474 119.339 119.800 0.022 0.000 2.291 122 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 122 Q C 1.762 177.724 176.000 -0.064 0.000 0.976 122 Q CA 1.164 56.964 55.803 -0.006 0.000 0.875 122 Q CB 0.010 28.704 28.738 -0.074 0.000 0.927 122 Q HN 0.610 nan 8.270 nan 0.000 0.450 123 Q N -0.429 119.302 119.800 -0.115 0.000 2.319 123 Q HA 0.189 4.529 4.340 0.001 0.000 0.202 123 Q C -0.249 175.674 176.000 -0.128 0.000 0.896 123 Q CA -0.005 55.728 55.803 -0.116 0.000 0.942 123 Q CB 0.633 29.301 28.738 -0.118 0.000 1.083 123 Q HN 0.251 nan 8.270 nan 0.000 0.510 124 L N 0.307 121.429 121.223 -0.170 0.000 2.330 124 L HA 0.411 4.752 4.340 0.001 0.000 0.271 124 L C -0.074 176.738 176.870 -0.097 0.000 1.013 124 L CA -0.824 53.897 54.840 -0.198 0.000 0.816 124 L CB 1.794 43.541 42.059 -0.518 0.000 1.287 124 L HN -0.012 nan 8.230 nan 0.000 0.435 125 E N 1.996 122.185 120.200 -0.018 0.000 2.044 125 E HA 0.429 4.779 4.350 0.001 0.000 0.282 125 E C -1.526 175.078 176.600 0.006 0.000 1.031 125 E CA -0.228 56.181 56.400 0.016 0.000 0.824 125 E CB 1.386 31.120 29.700 0.056 0.000 1.076 125 E HN 0.376 nan 8.360 nan 0.000 0.395 126 V N 4.663 124.532 119.914 -0.076 0.000 3.048 126 V HA 0.548 4.668 4.120 0.001 0.000 0.303 126 V C -1.830 174.088 176.094 -0.294 0.000 1.214 126 V CA -0.685 61.497 62.300 -0.197 0.000 0.984 126 V CB 2.135 33.743 31.823 -0.358 0.000 1.054 126 V HN 0.736 nan 8.190 nan 0.000 0.430 127 K N 4.343 124.520 120.400 -0.371 0.000 2.464 127 K HA 0.679 4.999 4.320 0.001 0.000 0.253 127 K C -1.978 174.351 176.600 -0.451 0.000 0.933 127 K CA -0.625 55.478 56.287 -0.307 0.000 0.801 127 K CB 2.063 34.512 32.500 -0.086 0.000 1.271 127 K HN 0.390 nan 8.250 nan 0.000 0.430 128 F N 1.735 121.663 119.950 -0.037 0.000 2.397 128 F HA 0.329 4.857 4.527 0.001 0.000 0.331 128 F C 1.395 177.151 175.800 -0.075 0.000 1.090 128 F CA -0.771 57.193 58.000 -0.060 0.000 1.065 128 F CB 1.276 40.227 39.000 -0.083 0.000 1.184 128 F HN 0.596 nan 8.300 nan 0.000 0.499 129 N N 1.134 119.899 118.700 0.108 0.000 2.171 129 N HA -0.016 4.725 4.740 0.001 0.000 0.184 129 N C 0.435 175.807 175.510 -0.231 0.000 1.021 129 N CA 0.647 53.710 53.050 0.021 0.000 0.854 129 N CB -0.265 38.296 38.487 0.125 0.000 0.994 129 N HN 0.544 nan 8.380 nan 0.000 0.426 130 A N 2.147 124.694 122.820 -0.454 0.000 2.454 130 A HA 0.274 4.594 4.320 0.001 0.000 0.260 130 A C -1.359 175.909 177.584 -0.527 0.000 1.106 130 A CA -1.066 50.440 52.037 -0.885 0.000 0.780 130 A CB 0.412 18.991 19.000 -0.701 0.000 1.044 130 A HN -0.004 nan 8.150 nan 0.000 0.498 131 P HA -0.256 nan 4.420 nan 0.000 0.216 131 P C 1.752 178.695 177.300 -0.595 0.000 1.154 131 P CA 2.456 65.311 63.100 -0.409 0.000 0.865 131 P CB 0.186 31.714 31.700 -0.286 0.000 0.789 132 A N -0.871 121.288 122.820 -1.102 0.000 1.883 132 A HA -0.207 4.114 4.320 0.001 0.000 0.217 132 A C 2.276 179.662 177.584 -0.330 0.000 1.186 132 A CA 1.625 53.053 52.037 -1.015 0.000 0.624 132 A CB -1.655 16.725 19.000 -1.034 0.000 0.822 132 A HN 0.133 nan 8.150 nan 0.000 0.444 133 L N -0.835 120.235 121.223 -0.254 0.000 2.072 133 L HA -0.236 4.104 4.340 0.001 0.000 0.205 133 L C 3.001 179.855 176.870 -0.027 0.000 1.079 133 L CA 1.510 56.260 54.840 -0.150 0.000 0.752 133 L CB -0.576 41.257 42.059 -0.377 0.000 0.906 133 L HN 0.543 nan 8.230 nan 0.000 0.436 134 Q N -0.146 119.658 119.800 0.008 0.000 2.045 134 Q HA -0.288 4.052 4.340 0.001 0.000 0.206 134 Q C 2.014 178.078 176.000 0.107 0.000 0.991 134 Q CA 1.946 57.832 55.803 0.138 0.000 0.851 134 Q CB -0.298 28.469 28.738 0.049 0.000 0.911 134 Q HN 0.539 nan 8.270 nan 0.000 0.418 135 E N 0.717 120.918 120.200 0.002 0.000 2.051 135 E HA -0.175 4.175 4.350 0.001 0.000 0.192 135 E C 2.052 178.687 176.600 0.058 0.000 0.991 135 E CA 0.953 57.351 56.400 -0.004 0.000 0.799 135 E CB -0.175 29.515 29.700 -0.016 0.000 0.748 135 E HN 0.396 nan 8.360 nan 0.000 0.449 136 A N 0.515 123.379 122.820 0.073 0.000 1.972 136 A HA -0.207 4.113 4.320 0.001 0.000 0.219 136 A C 1.999 179.581 177.584 -0.003 0.000 1.169 136 A CA 1.240 53.346 52.037 0.115 0.000 0.635 136 A CB -0.596 18.543 19.000 0.232 0.000 0.810 136 A HN 0.378 nan 8.150 nan 0.000 0.446 137 Y N -1.230 118.908 120.300 -0.271 0.000 2.220 137 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 137 Y C 2.108 177.833 175.900 -0.292 0.000 1.129 137 Y CA 1.228 58.931 58.100 -0.661 0.000 1.161 137 Y CB -0.844 37.330 38.460 -0.476 0.000 0.997 137 Y HN 0.468 nan 8.280 nan 0.000 0.522 138 Y N 0.891 121.004 120.300 -0.312 0.000 2.114 138 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 138 Y C 2.431 178.148 175.900 -0.306 0.000 1.165 138 Y CA 2.271 60.188 58.100 -0.306 0.000 1.148 138 Y CB -0.290 38.086 38.460 -0.140 0.000 0.972 138 Y HN 0.008 nan 8.280 nan 0.000 0.504 139 R N 0.007 120.525 120.500 0.030 0.000 2.075 139 R HA -0.106 4.234 4.340 0.001 0.000 0.232 139 R C 2.584 178.751 176.300 -0.222 0.000 1.126 139 R CA 1.083 57.153 56.100 -0.050 0.000 0.963 139 R CB -0.630 29.679 30.300 0.015 0.000 0.858 139 R HN 0.450 nan 8.270 nan 0.000 0.435 140 A N 1.402 124.041 122.820 -0.301 0.000 1.902 140 A HA -0.175 4.146 4.320 0.001 0.000 0.217 140 A C 2.067 179.438 177.584 -0.355 0.000 1.181 140 A CA 1.245 53.085 52.037 -0.327 0.000 0.623 140 A CB -0.363 18.441 19.000 -0.327 0.000 0.818 140 A HN 0.218 nan 8.150 nan 0.000 0.443 141 R N -0.555 119.631 120.500 -0.523 0.000 2.096 141 R HA -0.073 4.267 4.340 0.001 0.000 0.235 141 R C 2.291 178.390 176.300 -0.336 0.000 1.127 141 R CA 1.147 56.960 56.100 -0.478 0.000 0.968 141 R CB -0.415 29.496 30.300 -0.648 0.000 0.861 141 R HN 0.506 nan 8.270 nan 0.000 0.440 142 A N -0.248 122.366 122.820 -0.343 0.000 2.119 142 A HA 0.107 4.427 4.320 0.001 0.000 0.217 142 A C 1.542 179.027 177.584 -0.164 0.000 1.153 142 A CA 1.317 53.199 52.037 -0.259 0.000 0.692 142 A CB -0.001 18.837 19.000 -0.270 0.000 0.799 142 A HN 0.494 nan 8.150 nan 0.000 0.458 143 G N -1.405 107.300 108.800 -0.159 0.000 2.227 143 G HA2 -0.093 3.867 3.960 0.001 0.000 0.168 143 G HA3 -0.093 3.867 3.960 0.001 0.000 0.168 143 G C -0.578 174.264 174.900 -0.096 0.000 1.006 143 G CA 0.089 45.137 45.100 -0.087 0.000 0.684 143 G HN 0.416 nan 8.290 nan 0.000 0.489 144 D N 1.104 121.397 120.400 -0.179 0.000 2.458 144 D HA 0.573 5.213 4.640 0.001 0.000 0.258 144 D C 0.826 176.879 176.300 -0.412 0.000 1.134 144 D CA 0.311 54.173 54.000 -0.229 0.000 0.915 144 D CB 1.160 41.892 40.800 -0.113 0.000 1.028 144 D HN 0.357 nan 8.370 nan 0.000 0.508 145 A N 0.808 123.068 122.820 -0.933 0.000 2.465 145 A HA 0.427 4.748 4.320 0.001 0.000 0.255 145 A C 1.874 179.042 177.584 -0.694 0.000 1.274 145 A CA 0.192 51.741 52.037 -0.814 0.000 0.920 145 A CB 0.287 18.889 19.000 -0.664 0.000 1.033 145 A HN 0.464 nan 8.150 nan 0.000 0.516 146 A N 1.400 123.865 122.820 -0.592 0.000 1.883 146 A HA -0.246 4.074 4.320 0.001 0.000 0.217 146 A C 1.818 179.370 177.584 -0.054 0.000 1.186 146 A CA 2.166 54.148 52.037 -0.092 0.000 0.624 146 A CB -0.645 18.369 19.000 0.023 0.000 0.822 146 A HN 0.586 nan 8.150 nan 0.000 0.444 147 N N -1.358 117.332 118.700 -0.016 0.000 2.188 147 N HA -0.091 4.650 4.740 0.001 0.000 0.184 147 N C 1.366 176.982 175.510 0.176 0.000 1.018 147 N CA 1.450 54.571 53.050 0.117 0.000 0.858 147 N CB -0.365 38.216 38.487 0.156 0.000 0.989 147 N HN 0.480 nan 8.380 nan 0.000 0.426 148 F N 1.274 121.202 119.950 -0.037 0.000 2.102 148 F HA -0.173 4.355 4.527 0.001 0.000 0.298 148 F C 2.002 177.789 175.800 -0.021 0.000 1.105 148 F CA 0.800 58.778 58.000 -0.037 0.000 1.239 148 F CB -0.657 38.326 39.000 -0.028 0.000 0.991 148 F HN 0.063 nan 8.300 nan 0.000 0.474 149 C N 0.300 119.597 119.300 -0.004 0.000 2.429 149 C HA -0.118 4.342 4.460 0.001 0.000 0.277 149 C C 3.165 178.087 174.990 -0.114 0.000 1.262 149 C CA 1.215 60.202 59.018 -0.051 0.000 1.733 149 C CB -1.824 26.024 27.740 0.180 0.000 2.010 149 C HN 0.604 nan 8.230 nan 0.000 0.483 150 A N 0.026 122.796 122.820 -0.083 0.000 1.930 150 A HA -0.067 4.253 4.320 0.001 0.000 0.217 150 A C 2.111 179.663 177.584 -0.054 0.000 1.175 150 A CA 1.331 53.332 52.037 -0.060 0.000 0.627 150 A CB -0.533 18.462 19.000 -0.008 0.000 0.815 150 A HN 0.623 nan 8.150 nan 0.000 0.443 151 L N -0.663 120.495 121.223 -0.108 0.000 2.056 151 L HA -0.139 4.202 4.340 0.001 0.000 0.207 151 L C 2.456 179.257 176.870 -0.115 0.000 1.078 151 L CA 1.032 55.715 54.840 -0.262 0.000 0.749 151 L CB -0.456 41.494 42.059 -0.182 0.000 0.901 151 L HN 0.372 nan 8.230 nan 0.000 0.433 152 I N -0.213 120.225 120.570 -0.219 0.000 2.163 152 I HA -0.349 3.821 4.170 0.001 0.000 0.243 152 I C 2.446 178.551 176.117 -0.021 0.000 1.085 152 I CA 1.502 62.698 61.300 -0.173 0.000 1.347 152 I CB -0.233 37.559 38.000 -0.346 0.000 1.044 152 I HN 0.222 nan 8.210 nan 0.000 0.408 153 L N 0.365 121.558 121.223 -0.050 0.000 2.017 153 L HA -0.227 4.114 4.340 0.001 0.000 0.208 153 L C 2.842 179.691 176.870 -0.036 0.000 1.073 153 L CA 1.525 56.364 54.840 -0.001 0.000 0.745 153 L CB -0.749 41.295 42.059 -0.024 0.000 0.894 153 L HN 0.249 nan 8.230 nan 0.000 0.432 154 A N -0.854 121.866 122.820 -0.167 0.000 1.902 154 A HA -0.234 4.087 4.320 0.001 0.000 0.217 154 A C 2.051 179.587 177.584 -0.080 0.000 1.181 154 A CA 1.495 53.332 52.037 -0.333 0.000 0.623 154 A CB -0.881 17.567 19.000 -0.919 0.000 0.818 154 A HN 0.373 nan 8.150 nan 0.000 0.443 155 Y N 1.058 121.423 120.300 0.108 0.000 2.293 155 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 155 Y C 2.855 178.853 175.900 0.163 0.000 1.137 155 Y CA 1.476 59.682 58.100 0.177 0.000 1.202 155 Y CB -0.182 38.233 38.460 -0.073 0.000 0.990 155 Y HN 0.454 nan 8.280 nan 0.000 0.537 156 S N -1.060 114.810 115.700 0.282 0.000 2.575 156 S HA 0.027 4.497 4.470 0.001 0.000 0.215 156 S C 0.413 175.138 174.600 0.209 0.000 0.966 156 S CA 0.046 58.418 58.200 0.287 0.000 0.911 156 S CB -0.529 62.837 63.200 0.277 0.000 0.780 156 S HN 0.482 nan 8.310 nan 0.000 0.514 157 N N 1.227 120.013 118.700 0.143 0.000 2.735 157 N HA -0.123 4.617 4.740 0.001 0.000 0.248 157 N C -0.981 174.577 175.510 0.080 0.000 1.083 157 N CA 0.987 54.093 53.050 0.094 0.000 0.703 157 N CB -1.129 37.419 38.487 0.103 0.000 1.005 157 N HN 0.666 nan 8.380 nan 0.000 0.550 158 K N 0.126 120.572 120.400 0.078 0.000 2.267 158 K HA 0.511 4.831 4.320 0.001 0.000 0.246 158 K C 0.489 177.120 176.600 0.053 0.000 0.954 158 K CA -0.630 55.704 56.287 0.078 0.000 0.824 158 K CB 1.654 34.228 32.500 0.124 0.000 1.167 158 K HN 0.144 nan 8.250 nan 0.000 0.431 159 T N -2.514 112.068 114.554 0.047 0.000 2.952 159 T HA 0.354 4.704 4.350 0.001 0.000 0.286 159 T C 0.207 174.925 174.700 0.030 0.000 1.024 159 T CA -0.877 61.232 62.100 0.015 0.000 1.029 159 T CB 1.161 70.029 68.868 -0.000 0.000 1.094 159 T HN 0.153 nan 8.240 nan 0.000 0.515 160 V N 2.140 122.034 119.914 -0.035 0.000 2.599 160 V HA 0.427 4.547 4.120 0.001 0.000 0.300 160 V C 1.738 177.812 176.094 -0.033 0.000 1.034 160 V CA 1.633 63.917 62.300 -0.026 0.000 1.115 160 V CB -0.084 31.594 31.823 -0.242 0.000 0.934 160 V HN 1.443 nan 8.190 nan 0.000 0.485 161 G N 3.580 112.415 108.800 0.058 0.000 2.254 161 G HA2 -0.217 3.744 3.960 0.001 0.000 0.225 161 G HA3 -0.217 3.744 3.960 0.001 0.000 0.225 161 G C 0.284 175.234 174.900 0.083 0.000 1.003 161 G CA 0.209 45.333 45.100 0.040 0.000 0.622 161 G HN 0.708 nan 8.290 nan 0.000 0.507 162 E N 1.016 121.271 120.200 0.092 0.000 2.373 162 E HA 0.443 4.793 4.350 0.001 0.000 0.267 162 E C 0.763 177.408 176.600 0.075 0.000 1.032 162 E CA -0.550 55.897 56.400 0.078 0.000 0.889 162 E CB 0.229 29.966 29.700 0.062 0.000 0.984 162 E HN 0.363 nan 8.360 nan 0.000 0.425 163 L N 2.971 124.214 121.223 0.033 0.000 2.456 163 L HA 0.262 4.602 4.340 0.001 0.000 0.272 163 L C 0.779 177.473 176.870 -0.294 0.000 1.189 163 L CA 0.041 54.868 54.840 -0.021 0.000 0.846 163 L CB 0.617 42.698 42.059 0.036 0.000 1.111 163 L HN 0.614 nan 8.230 nan 0.000 0.475 164 G N 1.364 109.750 108.800 -0.689 0.000 2.569 164 G HA2 0.383 4.343 3.960 0.001 0.000 0.300 164 G HA3 0.383 4.343 3.960 0.001 0.000 0.300 164 G C -1.925 172.586 174.900 -0.648 0.000 1.269 164 G CA -0.313 43.950 45.100 -1.394 0.000 0.959 164 G HN 0.578 nan 8.290 nan 0.000 0.478 165 D N 0.466 120.618 120.400 -0.414 0.000 2.502 165 D HA 0.256 4.896 4.640 0.001 0.000 0.249 165 D C 1.150 177.418 176.300 -0.053 0.000 1.092 165 D CA -0.606 53.341 54.000 -0.089 0.000 0.839 165 D CB 2.626 43.351 40.800 -0.125 0.000 1.264 165 D HN 0.026 nan 8.370 nan 0.000 0.511 166 V N 4.945 124.793 119.914 -0.111 0.000 2.255 166 V HA -0.220 3.900 4.120 0.001 0.000 0.247 166 V C 2.673 178.758 176.094 -0.016 0.000 1.051 166 V CA 1.884 64.110 62.300 -0.124 0.000 1.018 166 V CB -0.537 31.105 31.823 -0.302 0.000 0.641 166 V HN 0.630 nan 8.190 nan 0.000 0.445 167 R N -0.021 120.470 120.500 -0.016 0.000 2.083 167 R HA -0.248 4.093 4.340 0.001 0.000 0.237 167 R C 2.433 178.705 176.300 -0.047 0.000 1.137 167 R CA 2.233 58.323 56.100 -0.016 0.000 0.951 167 R CB -0.320 29.960 30.300 -0.032 0.000 0.851 167 R HN 0.718 nan 8.270 nan 0.000 0.434 168 E N -0.760 119.377 120.200 -0.106 0.000 2.077 168 E HA -0.156 4.195 4.350 0.001 0.000 0.193 168 E C 1.434 177.811 176.600 -0.370 0.000 0.989 168 E CA 1.817 58.070 56.400 -0.245 0.000 0.800 168 E CB 0.011 29.555 29.700 -0.260 0.000 0.746 168 E HN 0.324 nan 8.360 nan 0.000 0.452 169 T N 1.174 115.628 114.554 -0.166 0.000 2.746 169 T HA -0.136 4.215 4.350 0.001 0.000 0.267 169 T C 1.812 176.527 174.700 0.025 0.000 1.039 169 T CA 1.273 63.342 62.100 -0.050 0.000 1.142 169 T CB -0.088 68.860 68.868 0.134 0.000 0.866 169 T HN 0.166 nan 8.240 nan 0.000 0.444 170 M N 1.286 120.920 119.600 0.058 0.000 2.159 170 M HA -0.079 4.402 4.480 0.001 0.000 0.263 170 M C 2.503 178.892 176.300 0.148 0.000 1.063 170 M CA 1.487 56.864 55.300 0.128 0.000 1.110 170 M CB -1.635 31.071 32.600 0.176 0.000 1.374 170 M HN 0.254 nan 8.290 nan 0.000 0.411 171 T N -0.588 114.031 114.554 0.108 0.000 2.652 171 T HA -0.169 4.181 4.350 0.001 0.000 0.267 171 T C 1.617 176.486 174.700 0.282 0.000 1.039 171 T CA 1.574 63.776 62.100 0.170 0.000 1.153 171 T CB -0.390 68.573 68.868 0.159 0.000 0.863 171 T HN 0.353 nan 8.240 nan 0.000 0.428 172 H N 0.416 119.539 119.070 0.088 0.000 2.387 172 H HA 0.089 4.645 4.556 0.000 0.000 0.299 172 H C 2.043 177.464 175.328 0.154 0.000 1.090 172 H CA 0.582 56.693 56.048 0.105 0.000 1.332 172 H CB -0.786 29.050 29.762 0.123 0.000 1.386 172 H HN 0.132 nan 8.280 nan 0.000 0.516 173 L N 0.345 121.735 121.223 0.278 0.000 2.056 173 L HA -0.048 4.292 4.340 0.001 0.000 0.207 173 L C 1.979 179.029 176.870 0.301 0.000 1.078 173 L CA 1.222 56.210 54.840 0.247 0.000 0.749 173 L CB -0.677 41.480 42.059 0.163 0.000 0.901 173 L HN 0.182 nan 8.230 nan 0.000 0.433 174 L N -1.082 120.283 121.223 0.236 0.000 2.362 174 L HA -0.186 4.154 4.340 0.001 0.000 0.219 174 L C 2.338 179.274 176.870 0.111 0.000 1.134 174 L CA 0.695 55.648 54.840 0.189 0.000 0.807 174 L CB -0.486 41.688 42.059 0.191 0.000 0.927 174 L HN 0.401 nan 8.230 nan 0.000 0.447 175 Q N -0.981 118.853 119.800 0.056 0.000 2.364 175 Q HA -0.126 4.215 4.340 0.001 0.000 0.207 175 Q C 1.318 177.189 176.000 -0.214 0.000 0.970 175 Q CA 0.741 56.488 55.803 -0.094 0.000 0.888 175 Q CB 0.080 28.717 28.738 -0.168 0.000 0.951 175 Q HN 0.593 nan 8.270 nan 0.000 0.469 176 H N -1.179 117.918 119.070 0.045 0.000 2.586 176 H HA 0.367 4.924 4.556 0.000 0.000 0.273 176 H C 0.103 175.525 175.328 0.156 0.000 0.997 176 H CA 0.123 56.183 56.048 0.020 0.000 1.177 176 H CB 0.507 30.156 29.762 -0.189 0.000 1.471 176 H HN 0.125 nan 8.280 nan 0.000 0.538 177 A N 1.142 124.068 122.820 0.176 0.000 2.264 177 A HA 0.220 4.540 4.320 0.001 0.000 0.304 177 A C 0.453 178.023 177.584 -0.024 0.000 1.100 177 A CA -0.635 51.384 52.037 -0.031 0.000 0.839 177 A CB 0.699 19.584 19.000 -0.192 0.000 1.121 177 A HN 0.206 nan 8.150 nan 0.000 0.496 178 N N 1.145 119.805 118.700 -0.066 0.000 2.439 178 N HA 0.267 5.007 4.740 0.001 0.000 0.243 178 N C -0.619 174.877 175.510 -0.024 0.000 1.088 178 N CA 0.050 53.086 53.050 -0.024 0.000 0.940 178 N CB 0.068 38.543 38.487 -0.020 0.000 1.180 178 N HN 0.531 nan 8.380 nan 0.000 0.505 179 L N 2.807 124.024 121.223 -0.010 0.000 3.202 179 L HA 0.246 4.586 4.340 0.001 0.000 0.278 179 L C 1.393 178.257 176.870 -0.010 0.000 1.268 179 L CA -0.119 54.715 54.840 -0.010 0.000 1.034 179 L CB 0.312 42.367 42.059 -0.006 0.000 1.407 179 L HN 0.451 nan 8.230 nan 0.000 0.581 180 E N 0.697 120.895 120.200 -0.004 0.000 2.130 180 E HA -0.217 4.133 4.350 0.001 0.000 0.196 180 E C 1.831 178.429 176.600 -0.004 0.000 0.998 180 E CA 1.787 58.186 56.400 -0.002 0.000 0.806 180 E CB 0.085 29.787 29.700 0.004 0.000 0.738 180 E HN 0.495 nan 8.360 nan 0.000 0.459 181 S N -0.134 115.563 115.700 -0.004 0.000 2.605 181 S HA 0.322 4.793 4.470 0.001 0.000 0.217 181 S C 0.606 175.199 174.600 -0.011 0.000 0.958 181 S CA -0.255 57.942 58.200 -0.004 0.000 0.919 181 S CB 0.478 63.678 63.200 0.001 0.000 0.780 181 S HN 0.203 nan 8.310 nan 0.000 0.507 182 A N 1.809 124.615 122.820 -0.022 0.000 2.409 182 A HA 0.594 4.914 4.320 0.001 0.000 0.262 182 A C 0.112 177.679 177.584 -0.028 0.000 1.113 182 A CA -0.312 51.699 52.037 -0.042 0.000 0.790 182 A CB 0.298 19.254 19.000 -0.072 0.000 1.046 182 A HN 0.532 nan 8.150 nan 0.000 0.496 183 K N 1.865 122.252 120.400 -0.021 0.000 2.525 183 K HA 0.529 4.850 4.320 0.001 0.000 0.254 183 K C -1.129 175.476 176.600 0.008 0.000 0.934 183 K CA -0.639 55.646 56.287 -0.004 0.000 0.802 183 K CB 1.709 34.212 32.500 0.004 0.000 1.295 183 K HN 0.845 nan 8.250 nan 0.000 0.433 184 R N 3.155 123.665 120.500 0.017 0.000 2.575 184 R HA 0.498 4.838 4.340 0.001 0.000 0.293 184 R C -1.801 174.524 176.300 0.042 0.000 0.983 184 R CA -0.616 55.505 56.100 0.036 0.000 0.887 184 R CB 1.887 32.209 30.300 0.036 0.000 1.184 184 R HN 0.311 nan 8.270 nan 0.000 0.445 185 V N 6.176 126.121 119.914 0.052 0.000 2.487 185 V HA 0.453 4.574 4.120 0.001 0.000 0.298 185 V C -0.362 175.770 176.094 0.064 0.000 1.028 185 V CA -0.748 61.582 62.300 0.049 0.000 0.860 185 V CB 1.672 33.518 31.823 0.038 0.000 0.991 185 V HN 0.656 nan 8.190 nan 0.000 0.427 186 L N 3.704 124.965 121.223 0.064 0.000 2.334 186 L HA 0.643 4.983 4.340 0.001 0.000 0.273 186 L C -0.398 176.521 176.870 0.081 0.000 1.013 186 L CA -0.583 54.304 54.840 0.078 0.000 0.816 186 L CB 2.010 44.113 42.059 0.073 0.000 1.278 186 L HN 0.594 nan 8.230 nan 0.000 0.431 187 N N 1.158 119.929 118.700 0.118 0.000 2.399 187 N HA 0.432 5.173 4.740 0.001 0.000 0.280 187 N C -1.374 174.236 175.510 0.166 0.000 1.008 187 N CA -0.360 52.764 53.050 0.122 0.000 0.894 187 N CB 1.901 40.454 38.487 0.110 0.000 1.273 187 N HN 0.236 nan 8.380 nan 0.000 0.486 188 V N 3.581 123.559 119.914 0.106 0.000 2.394 188 V HA 0.469 4.589 4.120 0.001 0.000 0.282 188 V C -0.273 175.881 176.094 0.101 0.000 1.031 188 V CA -0.662 61.689 62.300 0.084 0.000 0.881 188 V CB 1.336 33.185 31.823 0.044 0.000 0.982 188 V HN 0.418 nan 8.190 nan 0.000 0.451 189 V N 4.474 124.467 119.914 0.132 0.000 2.487 189 V HA 0.451 4.572 4.120 0.001 0.000 0.298 189 V C -0.268 175.882 176.094 0.092 0.000 1.028 189 V CA -0.510 61.872 62.300 0.136 0.000 0.860 189 V CB 1.753 33.725 31.823 0.247 0.000 0.991 189 V HN 0.987 nan 8.190 nan 0.000 0.427 190 C N 4.897 124.236 119.300 0.067 0.000 2.455 190 C HA 0.442 4.902 4.460 0.001 0.000 0.320 190 C C 1.683 176.713 174.990 0.067 0.000 1.226 190 C CA -0.645 58.411 59.018 0.062 0.000 1.569 190 C CB 1.208 28.981 27.740 0.054 0.000 2.200 190 C HN 1.033 nan 8.230 nan 0.000 0.491 191 K N 1.288 121.736 120.400 0.080 0.000 2.074 191 K HA -0.219 4.101 4.320 0.001 0.000 0.209 191 K C 1.492 178.160 176.600 0.114 0.000 1.048 191 K CA 2.374 58.711 56.287 0.084 0.000 0.926 191 K CB -0.156 32.391 32.500 0.079 0.000 0.713 191 K HN 0.870 nan 8.250 nan 0.000 0.444 192 H N -0.908 118.172 119.070 0.017 0.000 2.439 192 H HA 0.099 4.656 4.556 0.001 0.000 0.299 192 H C 1.700 177.035 175.328 0.013 0.000 1.033 192 H CA 0.925 56.981 56.048 0.013 0.000 1.348 192 H CB -0.009 29.759 29.762 0.010 0.000 1.449 192 H HN 0.123 nan 8.280 nan 0.000 0.544 193 C N 0.171 119.416 119.300 -0.091 0.000 2.485 193 C HA 0.537 4.997 4.460 0.001 0.000 0.278 193 C C 1.508 176.444 174.990 -0.089 0.000 1.356 193 C CA 0.760 59.692 59.018 -0.143 0.000 1.747 193 C CB -0.775 26.941 27.740 -0.041 0.000 2.001 193 C HN 0.937 nan 8.230 nan 0.000 0.501 194 G N -0.066 108.713 108.800 -0.036 0.000 2.378 194 G HA2 -0.005 3.955 3.960 0.001 0.000 0.198 194 G HA3 -0.005 3.955 3.960 0.001 0.000 0.198 194 G C -1.425 173.481 174.900 0.010 0.000 1.223 194 G CA -0.591 44.499 45.100 -0.017 0.000 1.088 194 G HN 0.399 nan 8.290 nan 0.000 0.530 195 Q N -0.283 119.523 119.800 0.010 0.000 2.387 195 Q HA 0.757 5.098 4.340 0.001 0.000 0.273 195 Q C -0.546 175.465 176.000 0.019 0.000 1.089 195 Q CA -0.839 54.979 55.803 0.026 0.000 0.824 195 Q CB 2.764 31.517 28.738 0.025 0.000 1.367 195 Q HN 0.628 nan 8.270 nan 0.000 0.443 196 K N 0.946 121.363 120.400 0.029 0.000 2.550 196 K HA 0.336 4.656 4.320 0.001 0.000 0.252 196 K C -1.410 175.210 176.600 0.033 0.000 0.943 196 K CA -0.336 55.965 56.287 0.023 0.000 0.806 196 K CB 1.939 34.449 32.500 0.018 0.000 1.289 196 K HN 0.814 nan 8.250 nan 0.000 0.435 197 T N -0.434 114.136 114.554 0.027 0.000 2.928 197 T HA 0.511 4.861 4.350 0.001 0.000 0.284 197 T C -0.232 174.486 174.700 0.029 0.000 1.008 197 T CA -0.426 61.694 62.100 0.033 0.000 1.057 197 T CB 1.612 70.496 68.868 0.026 0.000 1.018 197 T HN 0.336 nan 8.240 nan 0.000 0.493 198 T N 2.277 116.853 114.554 0.035 0.000 2.848 198 T HA 0.570 4.921 4.350 0.001 0.000 0.285 198 T C -0.505 174.214 174.700 0.033 0.000 0.995 198 T CA -0.535 61.584 62.100 0.032 0.000 0.970 198 T CB 1.621 70.511 68.868 0.037 0.000 0.976 198 T HN 0.800 nan 8.240 nan 0.000 0.441 199 T N 4.056 118.625 114.554 0.025 0.000 2.823 199 T HA 0.725 5.076 4.350 0.001 0.000 0.279 199 T C -0.564 174.149 174.700 0.021 0.000 0.998 199 T CA -0.593 61.521 62.100 0.024 0.000 0.994 199 T CB 0.680 69.558 68.868 0.017 0.000 0.960 199 T HN 0.315 nan 8.240 nan 0.000 0.448 200 L N 2.459 123.695 121.223 0.022 0.000 2.371 200 L HA 0.811 5.151 4.340 0.001 0.000 0.262 200 L C 0.267 177.142 176.870 0.008 0.000 1.006 200 L CA -0.945 53.905 54.840 0.017 0.000 0.818 200 L CB 2.565 44.640 42.059 0.027 0.000 1.354 200 L HN 0.798 nan 8.230 nan 0.000 0.415 201 T N -1.878 112.677 114.554 0.002 0.000 2.841 201 T HA 0.826 5.176 4.350 0.001 0.000 0.296 201 T C 0.189 174.883 174.700 -0.010 0.000 1.166 201 T CA -0.095 62.002 62.100 -0.005 0.000 1.007 201 T CB 1.762 70.628 68.868 -0.003 0.000 1.253 201 T HN 1.184 nan 8.240 nan 0.000 0.511 202 G N 0.260 109.051 108.800 -0.016 0.000 2.564 202 G HA2 -0.258 3.703 3.960 0.001 0.000 0.273 202 G HA3 -0.258 3.703 3.960 0.001 0.000 0.273 202 G C 0.891 175.781 174.900 -0.018 0.000 1.242 202 G CA 0.425 45.516 45.100 -0.015 0.000 0.951 202 G HN 1.549 nan 8.290 nan 0.000 0.564 203 V N 0.901 120.814 119.914 -0.002 0.000 2.324 203 V HA -0.208 3.912 4.120 0.001 0.000 0.250 203 V C 2.671 178.766 176.094 0.003 0.000 1.060 203 V CA 3.186 65.494 62.300 0.014 0.000 1.042 203 V CB -0.790 31.054 31.823 0.035 0.000 0.650 203 V HN 0.717 nan 8.190 nan 0.000 0.450 204 E N 0.278 120.478 120.200 0.001 0.000 2.265 204 E HA -0.148 4.202 4.350 0.001 0.000 0.196 204 E C 2.188 178.791 176.600 0.004 0.000 0.996 204 E CA 1.103 57.505 56.400 0.004 0.000 0.832 204 E CB -0.261 29.441 29.700 0.004 0.000 0.756 204 E HN 0.647 nan 8.360 nan 0.000 0.491 205 A N 1.060 123.870 122.820 -0.016 0.000 2.119 205 A HA -0.050 4.270 4.320 0.001 0.000 0.216 205 A C 2.233 179.772 177.584 -0.075 0.000 1.152 205 A CA 1.018 53.038 52.037 -0.028 0.000 0.708 205 A CB -0.058 18.919 19.000 -0.038 0.000 0.805 205 A HN 0.223 nan 8.150 nan 0.000 0.460 206 V N -5.115 114.731 119.914 -0.114 0.000 3.605 206 V HA 0.456 4.576 4.120 0.001 0.000 0.284 206 V C 0.465 176.491 176.094 -0.113 0.000 1.386 206 V CA -0.080 62.082 62.300 -0.231 0.000 1.053 206 V CB -0.470 31.042 31.823 -0.518 0.000 0.857 206 V HN 0.316 nan 8.190 nan 0.000 0.436 207 M N 0.708 120.299 119.600 -0.016 0.000 2.528 207 M HA 0.629 5.110 4.480 0.001 0.000 0.321 207 M C -1.545 174.806 176.300 0.085 0.000 1.153 207 M CA -0.731 54.584 55.300 0.026 0.000 0.951 207 M CB 2.751 35.368 32.600 0.028 0.000 1.705 207 M HN 0.264 nan 8.290 nan 0.000 0.451 208 Y N 2.345 122.610 120.300 -0.058 0.000 2.399 208 Y HA 0.524 5.074 4.550 0.000 0.000 0.327 208 Y C -1.513 174.357 175.900 -0.050 0.000 1.111 208 Y CA -1.052 57.020 58.100 -0.046 0.000 1.047 208 Y CB 1.769 40.205 38.460 -0.041 0.000 1.259 208 Y HN 0.696 nan 8.280 nan 0.000 0.434 209 M N 5.469 124.814 119.600 -0.425 0.000 2.205 209 M HA 0.669 5.150 4.480 0.001 0.000 0.344 209 M C 0.243 176.389 176.300 -0.257 0.000 1.085 209 M CA 0.630 55.786 55.300 -0.240 0.000 1.001 209 M CB 1.088 33.567 32.600 -0.203 0.000 1.626 209 M HN 0.912 nan 8.290 nan 0.000 0.442 210 G N 1.829 110.603 108.800 -0.043 0.000 3.110 210 G HA2 -0.038 3.923 3.960 0.001 0.000 0.205 210 G HA3 -0.038 3.923 3.960 0.001 0.000 0.205 210 G C 0.000 174.959 174.900 0.098 0.000 1.019 210 G CA 0.074 45.192 45.100 0.030 0.000 0.826 210 G HN 0.947 nan 8.290 nan 0.000 0.481 211 T N -0.225 114.417 114.554 0.145 0.000 2.942 211 T HA 0.552 4.902 4.350 0.001 0.000 0.327 211 T C 0.564 175.279 174.700 0.025 0.000 1.360 211 T CA -0.402 61.741 62.100 0.071 0.000 1.055 211 T CB 1.262 70.178 68.868 0.080 0.000 1.261 211 T HN 0.245 nan 8.240 nan 0.000 0.485 212 L N 1.986 123.152 121.223 -0.094 0.000 2.509 212 L HA 0.309 4.649 4.340 0.001 0.000 0.222 212 L C 1.340 178.239 176.870 0.048 0.000 1.123 212 L CA 0.086 54.827 54.840 -0.165 0.000 0.856 212 L CB 0.238 41.902 42.059 -0.658 0.000 0.985 212 L HN 0.508 nan 8.230 nan 0.000 0.456 213 S N -0.977 114.772 115.700 0.081 0.000 2.430 213 S HA 0.076 4.547 4.470 0.001 0.000 0.289 213 S C 0.766 175.354 174.600 -0.021 0.000 1.143 213 S CA -0.541 57.739 58.200 0.133 0.000 1.067 213 S CB 0.607 63.896 63.200 0.148 0.000 0.964 213 S HN 0.214 nan 8.310 nan 0.000 0.485 214 Y N 4.621 124.644 120.300 -0.463 0.000 2.242 214 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 214 Y C 1.561 177.217 175.900 -0.406 0.000 1.137 214 Y CA 1.558 59.275 58.100 -0.638 0.000 1.181 214 Y CB -0.410 37.296 38.460 -1.258 0.000 0.989 214 Y HN 0.687 nan 8.280 nan 0.000 0.527 215 D N -0.079 120.167 120.400 -0.257 0.000 2.149 215 D HA -0.185 4.455 4.640 0.001 0.000 0.198 215 D C 1.737 177.923 176.300 -0.189 0.000 0.990 215 D CA 1.326 55.175 54.000 -0.251 0.000 0.839 215 D CB -0.348 40.387 40.800 -0.108 0.000 0.948 215 D HN 0.332 nan 8.370 nan 0.000 0.460 216 N N 0.299 118.927 118.700 -0.119 0.000 2.149 216 N HA -0.089 4.652 4.740 0.001 0.000 0.188 216 N C 1.922 177.336 175.510 -0.159 0.000 1.019 216 N CA 0.354 53.344 53.050 -0.100 0.000 0.857 216 N CB -0.362 38.093 38.487 -0.054 0.000 0.997 216 N HN 0.260 nan 8.380 nan 0.000 0.426 217 L N 0.496 121.584 121.223 -0.226 0.000 2.141 217 L HA -0.115 4.225 4.340 0.001 0.000 0.209 217 L C 1.931 178.683 176.870 -0.197 0.000 1.094 217 L CA 1.125 55.802 54.840 -0.272 0.000 0.763 217 L CB -0.196 41.685 42.059 -0.297 0.000 0.908 217 L HN 0.203 nan 8.230 nan 0.000 0.437 218 K N -0.454 119.796 120.400 -0.249 0.000 2.076 218 K HA -0.094 4.226 4.320 0.001 0.000 0.204 218 K C 2.115 178.726 176.600 0.019 0.000 1.051 218 K CA 1.720 57.910 56.287 -0.162 0.000 0.949 218 K CB -0.261 32.029 32.500 -0.350 0.000 0.726 218 K HN 0.363 nan 8.250 nan 0.000 0.443 219 T N -1.637 112.903 114.554 -0.024 0.000 2.915 219 T HA 0.069 4.419 4.350 0.001 0.000 0.269 219 T C 0.903 175.636 174.700 0.055 0.000 1.071 219 T CA 0.612 62.741 62.100 0.049 0.000 1.132 219 T CB -0.151 68.718 68.868 0.001 0.000 0.878 219 T HN 0.322 nan 8.240 nan 0.000 0.479 220 G N -0.452 108.299 108.800 -0.081 0.000 2.627 220 G HA2 0.270 4.230 3.960 0.001 0.000 0.680 220 G HA3 0.270 4.230 3.960 0.001 0.000 0.680 220 G C -1.290 173.474 174.900 -0.226 0.000 1.341 220 G CA -0.599 44.316 45.100 -0.309 0.000 0.835 220 G HN 0.528 nan 8.290 nan 0.000 0.643 221 V N 1.562 121.337 119.914 -0.231 0.000 2.495 221 V HA 0.728 4.848 4.120 0.001 0.000 0.298 221 V C 1.023 177.043 176.094 -0.124 0.000 1.031 221 V CA -0.061 62.164 62.300 -0.125 0.000 0.871 221 V CB 1.716 33.504 31.823 -0.059 0.000 0.988 221 V HN 1.343 nan 8.190 nan 0.000 0.432 222 S N 5.939 121.591 115.700 -0.079 0.000 2.549 222 S HA 0.578 5.049 4.470 0.001 0.000 0.283 222 S C -0.422 174.156 174.600 -0.037 0.000 1.320 222 S CA -0.287 57.875 58.200 -0.064 0.000 1.058 222 S CB -0.124 63.053 63.200 -0.038 0.000 0.882 222 S HN 0.646 nan 8.310 nan 0.000 0.498 223 I N 1.769 122.318 120.570 -0.035 0.000 2.827 223 I HA 0.628 4.799 4.170 0.001 0.000 0.298 223 I C -2.903 173.209 176.117 -0.008 0.000 1.235 223 I CA -2.852 58.439 61.300 -0.014 0.000 1.021 223 I CB 2.533 40.528 38.000 -0.009 0.000 1.259 223 I HN 0.378 nan 8.210 nan 0.000 0.427 224 P HA 0.101 nan 4.420 nan 0.000 0.276 224 P C -0.652 176.654 177.300 0.009 0.000 1.230 224 P CA -0.042 63.061 63.100 0.004 0.000 0.776 224 P CB 1.360 33.062 31.700 0.004 0.000 0.888 225 C N 3.295 122.604 119.300 0.015 0.000 2.370 225 C HA 0.121 4.581 4.460 0.001 0.000 0.354 225 C C 2.257 177.261 174.990 0.023 0.000 1.218 225 C CA -0.385 58.646 59.018 0.021 0.000 2.154 225 C CB 0.494 28.254 27.740 0.033 0.000 2.391 225 C HN 0.602 nan 8.230 nan 0.000 0.540 226 V N 4.940 124.868 119.914 0.022 0.000 2.439 226 V HA -0.227 3.894 4.120 0.001 0.000 0.253 226 V C 2.250 178.360 176.094 0.027 0.000 1.074 226 V CA 3.148 65.461 62.300 0.021 0.000 1.076 226 V CB -0.693 31.140 31.823 0.018 0.000 0.664 226 V HN 1.118 nan 8.190 nan 0.000 0.461 227 C N -0.561 118.763 119.300 0.040 0.000 2.457 227 C HA 0.452 4.912 4.460 0.001 0.000 0.278 227 C C 2.295 177.306 174.990 0.035 0.000 1.309 227 C CA 0.693 59.742 59.018 0.052 0.000 1.735 227 C CB -0.490 27.308 27.740 0.098 0.000 1.992 227 C HN 0.998 nan 8.230 nan 0.000 0.493 228 G N 0.197 109.015 108.800 0.030 0.000 2.551 228 G HA2 -0.043 3.917 3.960 0.001 0.000 0.186 228 G HA3 -0.043 3.917 3.960 0.001 0.000 0.186 228 G C 0.202 175.112 174.900 0.016 0.000 1.002 228 G CA 0.107 45.218 45.100 0.018 0.000 0.723 228 G HN 0.763 nan 8.290 nan 0.000 0.481 229 R N 1.096 121.610 120.500 0.024 0.000 2.583 229 R HA 0.534 4.874 4.340 0.001 0.000 0.268 229 R C -0.879 175.432 176.300 0.018 0.000 1.101 229 R CA -0.326 55.786 56.100 0.020 0.000 1.180 229 R CB 0.337 30.655 30.300 0.031 0.000 1.128 229 R HN 0.015 nan 8.270 nan 0.000 0.568 230 D N 1.080 121.488 120.400 0.012 0.000 2.316 230 D HA 0.277 4.917 4.640 0.001 0.000 0.245 230 D C -0.647 175.656 176.300 0.004 0.000 1.171 230 D CA 0.203 54.206 54.000 0.004 0.000 0.856 230 D CB 1.527 42.325 40.800 -0.002 0.000 1.090 230 D HN 0.587 nan 8.370 nan 0.000 0.476 231 A N 2.399 125.217 122.820 -0.002 0.000 2.247 231 A HA 0.732 5.053 4.320 0.001 0.000 0.313 231 A C 0.071 177.621 177.584 -0.056 0.000 1.109 231 A CA -0.438 51.595 52.037 -0.006 0.000 0.890 231 A CB 1.060 20.064 19.000 0.007 0.000 1.239 231 A HN 0.402 nan 8.150 nan 0.000 0.506 232 T N 1.188 115.684 114.554 -0.096 0.000 2.841 232 T HA 0.443 4.793 4.350 0.001 0.000 0.285 232 T C -0.642 173.852 174.700 -0.343 0.000 0.991 232 T CA -0.355 61.570 62.100 -0.291 0.000 0.966 232 T CB 1.257 69.821 68.868 -0.505 0.000 0.962 232 T HN 0.631 nan 8.240 nan 0.000 0.438 233 Q N 3.234 122.843 119.800 -0.317 0.000 2.303 233 Q HA 0.395 4.736 4.340 0.001 0.000 0.257 233 Q C -1.597 174.246 176.000 -0.262 0.000 0.941 233 Q CA -0.516 55.184 55.803 -0.173 0.000 0.931 233 Q CB 0.584 29.285 28.738 -0.063 0.000 1.215 233 Q HN 0.658 nan 8.270 nan 0.000 0.437 234 Y N 2.375 122.671 120.300 -0.007 0.000 2.429 234 Y HA 0.332 4.883 4.550 0.001 0.000 0.342 234 Y C -0.315 175.579 175.900 -0.010 0.000 1.004 234 Y CA -1.095 56.995 58.100 -0.017 0.000 1.075 234 Y CB 1.523 39.981 38.460 -0.004 0.000 1.214 234 Y HN 0.599 nan 8.280 nan 0.000 0.455 235 L N 4.384 125.695 121.223 0.146 0.000 2.313 235 L HA 0.343 4.683 4.340 0.001 0.000 0.282 235 L C 0.406 177.376 176.870 0.168 0.000 1.092 235 L CA 0.060 54.962 54.840 0.103 0.000 0.831 235 L CB 0.663 42.731 42.059 0.016 0.000 1.159 235 L HN 0.679 nan 8.230 nan 0.000 0.442 236 V N 1.421 121.414 119.914 0.132 0.000 3.604 236 V HA 0.400 4.520 4.120 0.001 0.000 0.277 236 V C 0.231 176.364 176.094 0.065 0.000 1.399 236 V CA 0.094 62.444 62.300 0.083 0.000 1.034 236 V CB -0.344 31.497 31.823 0.031 0.000 0.824 236 V HN 0.856 nan 8.190 nan 0.000 0.439 237 Q N 0.789 120.651 119.800 0.104 0.000 2.313 237 Q HA 0.541 4.881 4.340 0.001 0.000 0.260 237 Q C -1.848 174.227 176.000 0.124 0.000 0.972 237 Q CA -0.368 55.489 55.803 0.090 0.000 0.886 237 Q CB 2.272 31.032 28.738 0.038 0.000 1.373 237 Q HN 0.441 nan 8.270 nan 0.000 0.416 238 Q N 2.586 122.483 119.800 0.161 0.000 2.294 238 Q HA 0.321 4.661 4.340 0.001 0.000 0.264 238 Q C -1.799 174.265 176.000 0.106 0.000 0.992 238 Q CA -0.253 55.635 55.803 0.141 0.000 0.747 238 Q CB 1.534 30.404 28.738 0.221 0.000 1.262 238 Q HN 0.476 nan 8.270 nan 0.000 0.452 239 E N 2.463 122.692 120.200 0.049 0.000 2.255 239 E HA 0.554 4.904 4.350 0.001 0.000 0.245 239 E C -1.221 175.374 176.600 -0.007 0.000 0.909 239 E CA -0.226 56.193 56.400 0.031 0.000 0.747 239 E CB 1.123 30.835 29.700 0.020 0.000 1.215 239 E HN 0.703 nan 8.360 nan 0.000 0.424 240 S N -0.301 115.391 115.700 -0.013 0.000 2.615 240 S HA 0.237 4.708 4.470 0.001 0.000 0.268 240 S C 0.508 175.099 174.600 -0.015 0.000 1.146 240 S CA -0.356 57.802 58.200 -0.070 0.000 0.818 240 S CB 0.958 64.029 63.200 -0.215 0.000 1.111 240 S HN 0.181 nan 8.310 nan 0.000 0.465 241 S N -0.326 115.390 115.700 0.027 0.000 2.558 241 S HA 0.463 4.934 4.470 0.001 0.000 0.217 241 S C 0.227 174.992 174.600 0.275 0.000 0.975 241 S CA 0.144 58.438 58.200 0.157 0.000 0.912 241 S CB -1.061 62.264 63.200 0.208 0.000 0.776 241 S HN 1.571 nan 8.310 nan 0.000 0.526 242 F N -0.897 119.080 119.950 0.045 0.000 2.858 242 F HA 0.730 5.257 4.527 -0.000 0.000 0.319 242 F C -1.607 174.196 175.800 0.004 0.000 1.166 242 F CA -1.335 56.699 58.000 0.056 0.000 0.899 242 F CB 1.333 40.399 39.000 0.110 0.000 1.332 242 F HN 0.093 nan 8.300 nan 0.000 0.461 243 V N 0.285 120.183 119.914 -0.026 0.000 3.007 243 V HA 0.734 4.854 4.120 0.001 0.000 0.311 243 V C -1.348 174.827 176.094 0.134 0.000 1.120 243 V CA -0.927 61.245 62.300 -0.213 0.000 0.980 243 V CB 1.941 33.445 31.823 -0.531 0.000 1.033 243 V HN 1.234 nan 8.190 nan 0.000 0.429 244 M N 5.091 124.711 119.600 0.033 0.000 2.190 244 M HA 0.642 5.123 4.480 0.001 0.000 0.312 244 M C -1.605 174.622 176.300 -0.122 0.000 0.990 244 M CA -0.593 54.607 55.300 -0.167 0.000 0.927 244 M CB 1.847 34.306 32.600 -0.235 0.000 1.571 244 M HN 0.757 nan 8.290 nan 0.000 0.427 245 M N 3.236 122.781 119.600 -0.093 0.000 2.268 245 M HA 0.492 4.973 4.480 0.001 0.000 0.344 245 M C -0.859 175.399 176.300 -0.070 0.000 1.106 245 M CA -0.268 55.038 55.300 0.011 0.000 1.010 245 M CB 1.280 33.956 32.600 0.126 0.000 1.649 245 M HN 0.592 nan 8.290 nan 0.000 0.443 246 S N 1.488 117.169 115.700 -0.032 0.000 2.599 246 S HA 1.002 5.473 4.470 0.001 0.000 0.287 246 S C -0.955 173.616 174.600 -0.049 0.000 1.105 246 S CA -0.782 57.376 58.200 -0.069 0.000 0.899 246 S CB 2.527 65.682 63.200 -0.075 0.000 1.100 246 S HN 0.837 nan 8.310 nan 0.000 0.482 247 A N 1.473 124.255 122.820 -0.064 0.000 2.597 247 A HA 0.792 5.112 4.320 0.001 0.000 0.292 247 A C -3.373 174.181 177.584 -0.050 0.000 1.057 247 A CA -1.409 50.595 52.037 -0.055 0.000 0.674 247 A CB 0.436 19.399 19.000 -0.060 0.000 1.278 247 A HN 0.497 nan 8.150 nan 0.000 0.416 248 P HA 0.256 nan 4.420 nan 0.000 0.267 248 P C -2.431 174.858 177.300 -0.019 0.000 1.200 248 P CA -0.425 62.652 63.100 -0.038 0.000 0.772 248 P CB -0.126 31.555 31.700 -0.031 0.000 0.855 249 P HA 0.172 nan 4.420 nan 0.000 0.262 249 P C -0.983 176.338 177.300 0.036 0.000 1.182 249 P CA 0.606 63.727 63.100 0.035 0.000 0.761 249 P CB 0.323 32.073 31.700 0.083 0.000 0.795 250 A N 2.302 125.150 122.820 0.047 0.000 2.605 250 A HA 0.370 4.690 4.320 0.001 0.000 0.294 250 A C -0.555 177.081 177.584 0.086 0.000 1.062 250 A CA -0.747 51.323 52.037 0.054 0.000 0.682 250 A CB 0.980 20.008 19.000 0.048 0.000 1.278 250 A HN 0.401 nan 8.150 nan 0.000 0.410 251 E N 0.389 120.631 120.200 0.071 0.000 2.529 251 E HA 0.215 4.566 4.350 0.001 0.000 0.259 251 E C -1.393 175.297 176.600 0.151 0.000 0.966 251 E CA 1.142 57.583 56.400 0.068 0.000 0.937 251 E CB 0.454 30.163 29.700 0.015 0.000 0.923 251 E HN 0.543 nan 8.360 nan 0.000 0.468 252 Y N 1.020 121.300 120.300 -0.034 0.000 2.552 252 Y HA 0.251 4.801 4.550 0.000 0.000 0.337 252 Y C -0.819 175.051 175.900 -0.050 0.000 1.094 252 Y CA -0.940 57.145 58.100 -0.026 0.000 1.028 252 Y CB 1.569 40.026 38.460 -0.005 0.000 1.321 252 Y HN 0.318 nan 8.280 nan 0.000 0.456 253 K N 6.082 126.190 120.400 -0.486 0.000 2.265 253 K HA 0.574 4.894 4.320 0.001 0.000 0.267 253 K C -1.742 174.669 176.600 -0.315 0.000 0.994 253 K CA -0.473 55.626 56.287 -0.312 0.000 0.860 253 K CB 0.663 33.005 32.500 -0.262 0.000 1.099 253 K HN 0.760 nan 8.250 nan 0.000 0.448 254 L N 4.529 125.716 121.223 -0.060 0.000 2.275 254 L HA 0.341 4.682 4.340 0.001 0.000 0.288 254 L C -0.228 176.724 176.870 0.137 0.000 1.046 254 L CA -0.552 54.257 54.840 -0.053 0.000 0.805 254 L CB 1.615 43.600 42.059 -0.122 0.000 1.193 254 L HN 0.622 nan 8.230 nan 0.000 0.426 255 Q N 2.710 122.648 119.800 0.231 0.000 2.365 255 Q HA 0.369 4.709 4.340 0.001 0.000 0.269 255 Q C -1.100 175.094 176.000 0.324 0.000 1.061 255 Q CA -0.883 55.062 55.803 0.237 0.000 0.816 255 Q CB 2.796 31.608 28.738 0.123 0.000 1.325 255 Q HN 0.501 nan 8.270 nan 0.000 0.446 256 Q N -0.051 119.864 119.800 0.191 0.000 2.386 256 Q HA 0.137 4.478 4.340 0.001 0.000 0.282 256 Q C 0.809 176.848 176.000 0.066 0.000 1.050 256 Q CA 1.129 56.981 55.803 0.083 0.000 0.918 256 Q CB 0.229 28.993 28.738 0.043 0.000 1.266 256 Q HN 1.027 nan 8.270 nan 0.000 0.423 257 G N 1.011 109.806 108.800 -0.009 0.000 2.162 257 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 257 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 257 G C 0.587 175.540 174.900 0.088 0.000 0.976 257 G CA 0.752 45.863 45.100 0.019 0.000 0.655 257 G HN 0.750 nan 8.290 nan 0.000 0.533 258 T N -2.650 112.007 114.554 0.170 0.000 3.043 258 T HA 0.619 4.970 4.350 0.001 0.000 0.272 258 T C 0.276 175.269 174.700 0.489 0.000 0.990 258 T CA 0.660 62.948 62.100 0.314 0.000 0.897 258 T CB 0.082 69.153 68.868 0.340 0.000 1.111 258 T HN 1.703 nan 8.240 nan 0.000 0.529 259 F N -1.514 118.497 119.950 0.102 0.000 2.773 259 F HA 0.706 5.233 4.527 0.001 0.000 0.314 259 F C -0.289 175.476 175.800 -0.058 0.000 1.160 259 F CA -1.529 56.441 58.000 -0.049 0.000 0.920 259 F CB 0.818 39.681 39.000 -0.228 0.000 1.323 259 F HN -0.122 nan 8.300 nan 0.000 0.457 260 L N 1.863 123.027 121.223 -0.098 0.000 2.187 260 L HA 0.467 4.808 4.340 0.001 0.000 0.197 260 L C 0.357 177.131 176.870 -0.161 0.000 1.090 260 L CA 1.362 56.117 54.840 -0.141 0.000 0.781 260 L CB 0.375 42.449 42.059 0.025 0.000 0.956 260 L HN 1.059 nan 8.230 nan 0.000 0.463 261 C N -2.526 116.870 119.300 0.160 0.000 3.321 261 C HA 0.918 5.379 4.460 0.001 0.000 0.329 261 C C -0.444 174.748 174.990 0.337 0.000 1.394 261 C CA -0.564 58.562 59.018 0.180 0.000 1.291 261 C CB 0.768 28.507 27.740 -0.001 0.000 1.606 261 C HN 0.710 nan 8.230 nan 0.000 0.463 262 A N 0.910 123.779 122.820 0.082 0.000 2.564 262 A HA 0.969 5.289 4.320 0.001 0.000 0.291 262 A C -1.656 175.922 177.584 -0.010 0.000 1.102 262 A CA -0.303 51.786 52.037 0.086 0.000 0.660 262 A CB 1.310 20.253 19.000 -0.095 0.000 1.283 262 A HN 1.662 nan 8.150 nan 0.000 0.430 263 N N -0.075 118.686 118.700 0.101 0.000 2.396 263 N HA 0.579 5.319 4.740 0.001 0.000 0.275 263 N C -1.438 174.194 175.510 0.204 0.000 1.218 263 N CA -0.571 52.575 53.050 0.160 0.000 0.812 263 N CB 2.199 40.844 38.487 0.264 0.000 1.592 263 N HN 0.717 nan 8.380 nan 0.000 0.480 264 E N -0.119 120.219 120.200 0.230 0.000 2.256 264 E HA 0.412 4.762 4.350 0.001 0.000 0.267 264 E C -1.884 174.867 176.600 0.253 0.000 0.892 264 E CA -0.886 55.654 56.400 0.232 0.000 0.775 264 E CB 1.911 31.738 29.700 0.213 0.000 1.207 264 E HN 0.611 nan 8.360 nan 0.000 0.420 265 Y N 1.400 121.689 120.300 -0.019 0.000 2.326 265 Y HA 0.461 5.011 4.550 0.000 0.000 0.331 265 Y C -1.122 174.701 175.900 -0.128 0.000 0.962 265 Y CA -0.553 57.388 58.100 -0.265 0.000 1.167 265 Y CB 1.897 40.057 38.460 -0.501 0.000 1.148 265 Y HN 0.638 nan 8.280 nan 0.000 0.463 266 T N 5.292 119.562 114.554 -0.473 0.000 2.794 266 T HA 0.668 5.019 4.350 0.001 0.000 0.280 266 T C 0.070 174.468 174.700 -0.503 0.000 0.987 266 T CA 0.357 62.267 62.100 -0.316 0.000 0.993 266 T CB 1.027 69.816 68.868 -0.132 0.000 0.939 266 T HN 1.206 nan 8.240 nan 0.000 0.449 267 G N 3.629 112.254 108.800 -0.290 0.000 2.615 267 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 267 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 267 G C -1.289 173.511 174.900 -0.168 0.000 1.339 267 G CA -0.855 44.112 45.100 -0.221 0.000 0.884 267 G HN 0.805 nan 8.290 nan 0.000 0.559 268 N N -0.944 117.713 118.700 -0.071 0.000 2.484 268 N HA 0.521 5.262 4.740 0.001 0.000 0.269 268 N C 0.322 175.859 175.510 0.046 0.000 1.237 268 N CA 0.028 53.057 53.050 -0.036 0.000 0.838 268 N CB 1.755 40.237 38.487 -0.007 0.000 1.593 268 N HN 0.838 nan 8.380 nan 0.000 0.485 269 Y N 0.373 120.745 120.300 0.119 0.000 2.831 269 Y HA -0.449 4.101 4.550 0.001 0.000 0.469 269 Y C 2.265 178.215 175.900 0.083 0.000 1.152 269 Y CA 1.750 59.903 58.100 0.088 0.000 2.680 269 Y CB -0.980 37.512 38.460 0.054 0.000 1.183 269 Y HN 0.608 nan 8.280 nan 0.000 0.623 270 Q N 1.342 121.304 119.800 0.269 0.000 2.364 270 Q HA -0.120 4.221 4.340 0.001 0.000 0.209 270 Q C 1.696 177.753 176.000 0.095 0.000 0.977 270 Q CA 1.953 57.851 55.803 0.158 0.000 0.885 270 Q CB -0.891 27.916 28.738 0.115 0.000 0.941 270 Q HN 0.796 nan 8.270 nan 0.000 0.464 271 C N -0.919 118.420 119.300 0.065 0.000 2.884 271 C HA 0.675 5.135 4.460 0.001 0.000 0.287 271 C C 1.088 176.025 174.990 -0.089 0.000 1.310 271 C CA -0.457 58.548 59.018 -0.021 0.000 1.725 271 C CB -0.614 27.105 27.740 -0.036 0.000 2.060 271 C HN 0.347 nan 8.230 nan 0.000 0.618 272 G N 0.481 109.238 108.800 -0.072 0.000 2.406 272 G HA2 0.460 4.420 3.960 0.001 0.000 0.251 272 G HA3 0.460 4.420 3.960 0.001 0.000 0.251 272 G C -1.126 173.625 174.900 -0.248 0.000 1.271 272 G CA 0.263 45.155 45.100 -0.346 0.000 0.859 272 G HN 0.834 nan 8.290 nan 0.000 0.540 273 H N 0.781 119.450 119.070 -0.667 0.000 2.947 273 H HA 0.447 5.004 4.556 0.001 0.000 0.354 273 H C -1.614 173.572 175.328 -0.236 0.000 1.085 273 H CA -0.723 55.173 56.048 -0.253 0.000 1.253 273 H CB 1.071 30.719 29.762 -0.190 0.000 1.757 273 H HN 0.495 nan 8.280 nan 0.000 0.523 274 Y N 2.629 122.762 120.300 -0.279 0.000 2.334 274 Y HA 0.454 5.004 4.550 0.001 0.000 0.328 274 Y C 0.605 176.397 175.900 -0.180 0.000 1.130 274 Y CA 0.049 58.110 58.100 -0.065 0.000 1.163 274 Y CB 1.937 40.455 38.460 0.096 0.000 1.207 274 Y HN 0.712 nan 8.280 nan 0.000 0.471 275 T N -1.155 113.514 114.554 0.193 0.000 2.906 275 T HA 0.387 4.737 4.350 0.001 0.000 0.295 275 T C -1.489 173.315 174.700 0.174 0.000 1.061 275 T CA -0.916 61.274 62.100 0.149 0.000 1.000 275 T CB 1.549 70.484 68.868 0.111 0.000 1.103 275 T HN 0.691 nan 8.240 nan 0.000 0.486 276 H N 0.389 119.494 119.070 0.059 0.000 2.463 276 H HA 0.707 5.263 4.556 0.000 0.000 0.332 276 H C -1.267 174.080 175.328 0.033 0.000 1.127 276 H CA -0.873 55.208 56.048 0.056 0.000 1.238 276 H CB 0.810 30.603 29.762 0.051 0.000 1.478 276 H HN 0.565 nan 8.280 nan 0.000 0.499 277 I N 3.354 123.677 120.570 -0.411 0.000 2.466 277 I HA 0.283 4.453 4.170 0.001 0.000 0.289 277 I C -0.172 175.820 176.117 -0.208 0.000 1.026 277 I CA -0.296 60.895 61.300 -0.182 0.000 1.078 277 I CB 2.003 39.945 38.000 -0.096 0.000 1.249 277 I HN 0.626 nan 8.210 nan 0.000 0.429 278 T N 4.257 118.785 114.554 -0.043 0.000 2.924 278 T HA 0.878 5.229 4.350 0.001 0.000 0.291 278 T C -1.020 173.543 174.700 -0.228 0.000 1.045 278 T CA -0.645 61.396 62.100 -0.098 0.000 1.015 278 T CB 1.374 70.252 68.868 0.018 0.000 1.103 278 T HN 0.659 nan 8.240 nan 0.000 0.496 279 A N 4.153 126.715 122.820 -0.430 0.000 2.253 279 A HA 0.733 5.053 4.320 0.001 0.000 0.316 279 A C 0.251 177.584 177.584 -0.419 0.000 1.327 279 A CA -0.523 51.227 52.037 -0.478 0.000 0.917 279 A CB 0.330 18.888 19.000 -0.737 0.000 1.162 279 A HN 0.726 nan 8.150 nan 0.000 0.535 280 K N 0.772 120.892 120.400 -0.467 0.000 2.221 280 K HA 0.217 4.537 4.320 0.001 0.000 0.294 280 K C 1.438 177.908 176.600 -0.216 0.000 0.960 280 K CA -0.020 56.005 56.287 -0.436 0.000 1.024 280 K CB -0.478 31.515 32.500 -0.846 0.000 3.406 280 K HN 0.690 nan 8.250 nan 0.000 1.152 281 E N 1.316 121.453 120.200 -0.104 0.000 2.265 281 E HA -0.089 4.261 4.350 0.001 0.000 0.196 281 E C 0.364 176.979 176.600 0.024 0.000 0.996 281 E CA 1.160 57.559 56.400 -0.001 0.000 0.832 281 E CB 0.147 29.884 29.700 0.062 0.000 0.756 281 E HN 0.333 nan 8.360 nan 0.000 0.491 282 T N -0.794 113.787 114.554 0.046 0.000 2.671 282 T HA 0.467 4.817 4.350 0.001 0.000 0.300 282 T C -1.260 173.487 174.700 0.078 0.000 1.238 282 T CA -0.787 61.365 62.100 0.086 0.000 1.020 282 T CB 0.639 69.596 68.868 0.149 0.000 1.503 282 T HN 0.071 nan 8.240 nan 0.000 0.497 283 L N 2.470 123.775 121.223 0.137 0.000 2.397 283 L HA 0.421 4.761 4.340 0.001 0.000 0.271 283 L C -0.856 176.229 176.870 0.358 0.000 1.148 283 L CA -0.621 54.314 54.840 0.158 0.000 0.825 283 L CB 0.312 42.491 42.059 0.200 0.000 1.117 283 L HN 0.580 nan 8.230 nan 0.000 0.456 284 Y N 2.195 122.525 120.300 0.049 0.000 2.341 284 Y HA 0.412 4.962 4.550 0.001 0.000 0.338 284 Y C 0.099 176.027 175.900 0.046 0.000 0.965 284 Y CA -1.258 56.873 58.100 0.051 0.000 1.108 284 Y CB 1.470 39.964 38.460 0.056 0.000 1.180 284 Y HN 0.482 nan 8.280 nan 0.000 0.458 285 R N 4.518 125.128 120.500 0.183 0.000 2.265 285 R HA 0.597 4.938 4.340 0.001 0.000 0.328 285 R C -1.361 175.015 176.300 0.127 0.000 0.969 285 R CA -0.317 55.833 56.100 0.084 0.000 0.832 285 R CB 0.330 30.632 30.300 0.004 0.000 1.139 285 R HN 0.713 nan 8.270 nan 0.000 0.457 286 I N 3.854 124.529 120.570 0.176 0.000 2.330 286 I HA 0.154 4.324 4.170 0.001 0.000 0.289 286 I C -0.492 175.732 176.117 0.178 0.000 1.001 286 I CA -0.473 60.936 61.300 0.181 0.000 1.193 286 I CB 1.645 39.772 38.000 0.211 0.000 1.345 286 I HN 0.517 nan 8.210 nan 0.000 0.461 287 D N 6.147 126.661 120.400 0.190 0.000 2.434 287 D HA 0.426 5.066 4.640 0.001 0.000 0.275 287 D C 0.652 177.127 176.300 0.291 0.000 1.172 287 D CA 0.378 54.523 54.000 0.241 0.000 0.916 287 D CB 0.736 41.669 40.800 0.222 0.000 1.041 287 D HN 0.799 nan 8.370 nan 0.000 0.501 288 G N 2.924 111.850 108.800 0.209 0.000 2.565 288 G HA2 -0.330 3.630 3.960 0.001 0.000 0.295 288 G HA3 -0.330 3.630 3.960 0.001 0.000 0.295 288 G C 1.090 176.034 174.900 0.075 0.000 1.165 288 G CA 0.609 45.806 45.100 0.161 0.000 0.977 288 G HN 0.988 nan 8.290 nan 0.000 0.546 289 A N 0.347 123.159 122.820 -0.014 0.000 2.238 289 A HA 0.386 4.707 4.320 0.001 0.000 0.208 289 A C 0.881 178.321 177.584 -0.240 0.000 1.177 289 A CA 0.931 52.874 52.037 -0.157 0.000 0.804 289 A CB -0.321 18.536 19.000 -0.238 0.000 0.823 289 A HN 0.665 nan 8.150 nan 0.000 0.482 290 H N -0.663 118.428 119.070 0.034 0.000 2.458 290 H HA 0.487 5.043 4.556 0.000 0.000 0.330 290 H C -1.185 174.154 175.328 0.018 0.000 1.111 290 H CA -0.571 55.489 56.048 0.020 0.000 1.245 290 H CB 1.707 31.483 29.762 0.024 0.000 1.456 290 H HN 0.223 nan 8.280 nan 0.000 0.488 291 L N 2.299 123.579 121.223 0.095 0.000 2.346 291 L HA 0.408 4.748 4.340 0.001 0.000 0.276 291 L C -0.549 176.330 176.870 0.014 0.000 1.006 291 L CA -0.158 54.697 54.840 0.025 0.000 0.817 291 L CB 2.087 44.100 42.059 -0.077 0.000 1.272 291 L HN 0.542 nan 8.230 nan 0.000 0.421 292 T N 4.038 118.602 114.554 0.017 0.000 2.879 292 T HA 0.463 4.813 4.350 0.001 0.000 0.290 292 T C -0.792 173.924 174.700 0.025 0.000 0.993 292 T CA -0.757 61.356 62.100 0.022 0.000 0.975 292 T CB 1.299 70.199 68.868 0.054 0.000 0.981 292 T HN 0.482 nan 8.240 nan 0.000 0.439 293 K N 3.975 124.380 120.400 0.008 0.000 2.159 293 K HA 0.768 5.088 4.320 0.001 0.000 0.266 293 K C -0.172 176.487 176.600 0.099 0.000 0.975 293 K CA -0.673 55.650 56.287 0.059 0.000 0.865 293 K CB 1.439 33.941 32.500 0.004 0.000 1.087 293 K HN 0.657 nan 8.250 nan 0.000 0.446 294 M N -1.243 118.445 119.600 0.146 0.000 2.520 294 M HA 0.262 4.742 4.480 0.001 0.000 0.280 294 M C 0.382 176.765 176.300 0.139 0.000 1.232 294 M CA -0.765 54.615 55.300 0.134 0.000 0.892 294 M CB 1.922 34.615 32.600 0.156 0.000 1.728 294 M HN 0.458 nan 8.290 nan 0.000 0.475 295 S N -0.705 115.062 115.700 0.111 0.000 2.461 295 S HA 0.083 4.553 4.470 0.001 0.000 0.228 295 S C 0.192 174.863 174.600 0.118 0.000 1.005 295 S CA 0.877 59.137 58.200 0.100 0.000 0.942 295 S CB -0.483 62.760 63.200 0.072 0.000 0.776 295 S HN 0.863 nan 8.310 nan 0.000 0.514 296 E N -1.243 119.038 120.200 0.135 0.000 2.407 296 E HA 0.530 4.880 4.350 0.001 0.000 0.279 296 E C -1.916 174.805 176.600 0.202 0.000 1.012 296 E CA -1.159 55.334 56.400 0.154 0.000 0.800 296 E CB 0.776 30.529 29.700 0.088 0.000 1.276 296 E HN 0.190 nan 8.360 nan 0.000 0.452 297 Y N 1.235 121.577 120.300 0.071 0.000 2.406 297 Y HA 0.533 5.083 4.550 0.001 0.000 0.340 297 Y C -1.498 174.419 175.900 0.028 0.000 0.975 297 Y CA -0.779 57.355 58.100 0.057 0.000 1.056 297 Y CB 2.159 40.667 38.460 0.079 0.000 1.210 297 Y HN 0.659 nan 8.280 nan 0.000 0.448 298 K N 4.563 124.478 120.400 -0.807 0.000 2.463 298 K HA 0.787 5.108 4.320 0.001 0.000 0.255 298 K C -0.887 175.180 176.600 -0.889 0.000 0.942 298 K CA -0.406 55.533 56.287 -0.581 0.000 0.814 298 K CB 1.308 33.632 32.500 -0.294 0.000 1.122 298 K HN 0.966 nan 8.250 nan 0.000 0.425 299 G N 2.460 110.949 108.800 -0.518 0.000 2.489 299 G HA2 0.278 4.239 3.960 0.001 0.000 0.305 299 G HA3 0.278 4.239 3.960 0.001 0.000 0.305 299 G C -2.944 172.017 174.900 0.102 0.000 1.311 299 G CA -0.827 44.154 45.100 -0.198 0.000 0.813 299 G HN 0.367 nan 8.290 nan 0.000 0.480 300 P HA 0.275 nan 4.420 nan 0.000 0.230 300 P C 0.215 177.617 177.300 0.170 0.000 1.791 300 P CA -0.097 63.086 63.100 0.139 0.000 1.020 300 P CB 0.158 31.919 31.700 0.102 0.000 1.977 301 V N 2.363 122.387 119.914 0.183 0.000 2.673 301 V HA 0.024 4.144 4.120 0.001 0.000 0.303 301 V C 1.975 178.087 176.094 0.032 0.000 1.046 301 V CA 1.207 63.580 62.300 0.122 0.000 1.126 301 V CB 0.399 32.276 31.823 0.089 0.000 0.934 301 V HN 0.456 nan 8.190 nan 0.000 0.487 302 T N -1.260 113.328 114.554 0.056 0.000 2.954 302 T HA 0.243 4.594 4.350 0.001 0.000 0.252 302 T C 0.143 174.831 174.700 -0.020 0.000 0.983 302 T CA -0.122 61.995 62.100 0.028 0.000 0.941 302 T CB 0.452 69.384 68.868 0.107 0.000 1.141 302 T HN 0.640 nan 8.240 nan 0.000 0.500 303 D N 0.851 121.239 120.400 -0.021 0.000 2.947 303 D HA 0.549 5.189 4.640 0.001 0.000 0.224 303 D C -1.526 174.689 176.300 -0.141 0.000 1.230 303 D CA -0.326 53.606 54.000 -0.114 0.000 0.871 303 D CB 3.123 43.867 40.800 -0.094 0.000 1.671 303 D HN 0.068 nan 8.370 nan 0.000 0.507 304 V N 2.039 121.808 119.914 -0.242 0.000 2.638 304 V HA 0.473 4.594 4.120 0.001 0.000 0.306 304 V C -0.753 175.162 176.094 -0.298 0.000 1.052 304 V CA -0.743 61.432 62.300 -0.208 0.000 0.885 304 V CB 1.623 33.303 31.823 -0.239 0.000 0.999 304 V HN 0.392 nan 8.190 nan 0.000 0.424 305 F N 3.496 123.350 119.950 -0.160 0.000 2.458 305 F HA 0.744 5.271 4.527 0.000 0.000 0.330 305 F C -0.435 175.213 175.800 -0.254 0.000 1.082 305 F CA -0.547 57.422 58.000 -0.051 0.000 0.995 305 F CB 1.563 40.577 39.000 0.023 0.000 1.170 305 F HN 0.352 nan 8.300 nan 0.000 0.478 306 Y N 0.688 121.150 120.300 0.271 0.000 2.492 306 Y HA 0.349 4.899 4.550 0.000 0.000 0.346 306 Y C -0.269 175.731 175.900 0.167 0.000 0.997 306 Y CA -1.355 56.851 58.100 0.176 0.000 1.025 306 Y CB 1.934 40.418 38.460 0.040 0.000 1.263 306 Y HN 0.424 nan 8.280 nan 0.000 0.454 307 K N 1.750 122.332 120.400 0.304 0.000 2.185 307 K HA 0.435 4.755 4.320 0.001 0.000 0.271 307 K C -0.850 175.886 176.600 0.226 0.000 1.013 307 K CA -0.187 56.242 56.287 0.237 0.000 0.943 307 K CB 1.126 33.722 32.500 0.162 0.000 0.998 307 K HN 0.765 nan 8.250 nan 0.000 0.468 308 E N 0.439 120.753 120.200 0.189 0.000 2.433 308 E HA 0.284 4.634 4.350 0.001 0.000 0.278 308 E C -0.740 175.940 176.600 0.133 0.000 0.976 308 E CA -0.421 56.081 56.400 0.171 0.000 0.793 308 E CB 1.739 31.519 29.700 0.133 0.000 1.311 308 E HN 0.703 nan 8.360 nan 0.000 0.460 309 T N -1.631 113.000 114.554 0.128 0.000 3.464 309 T HA 0.403 4.753 4.350 0.001 0.000 0.222 309 T C 0.005 174.760 174.700 0.092 0.000 0.982 309 T CA 0.263 62.420 62.100 0.095 0.000 1.132 309 T CB 0.052 68.970 68.868 0.083 0.000 1.226 309 T HN 0.309 nan 8.240 nan 0.000 0.346 310 S N 0.079 115.845 115.700 0.110 0.000 2.603 310 S HA 0.623 5.093 4.470 0.001 0.000 0.274 310 S C -2.331 172.358 174.600 0.149 0.000 1.168 310 S CA -0.740 57.522 58.200 0.103 0.000 0.963 310 S CB 1.238 64.469 63.200 0.051 0.000 1.078 310 S HN 0.520 nan 8.310 nan 0.000 0.477 311 Y N 3.784 124.104 120.300 0.033 0.000 2.376 311 Y HA 0.690 5.240 4.550 0.000 0.000 0.340 311 Y C -0.325 175.572 175.900 -0.005 0.000 0.965 311 Y CA -0.152 57.955 58.100 0.011 0.000 1.078 311 Y CB 1.878 40.344 38.460 0.010 0.000 1.193 311 Y HN 0.734 nan 8.280 nan 0.000 0.452 312 T N 1.508 115.727 114.554 -0.558 0.000 2.923 312 T HA 0.610 4.960 4.350 0.001 0.000 0.311 312 T C -0.328 174.082 174.700 -0.484 0.000 1.183 312 T CA -0.583 61.299 62.100 -0.365 0.000 1.020 312 T CB 1.379 70.142 68.868 -0.175 0.000 1.165 312 T HN 0.721 nan 8.240 nan 0.000 0.482 313 T N -1.899 112.481 114.554 -0.290 0.000 2.876 313 T HA 0.492 4.842 4.350 0.001 0.000 0.277 313 T C 1.702 176.310 174.700 -0.154 0.000 0.997 313 T CA 0.088 62.048 62.100 -0.232 0.000 0.966 313 T CB 0.637 69.413 68.868 -0.154 0.000 1.312 313 T HN 0.940 nan 8.240 nan 0.000 0.598 314 T N -1.367 113.110 114.554 -0.129 0.000 3.072 314 T HA 0.065 4.415 4.350 0.001 0.000 0.266 314 T C 0.994 175.646 174.700 -0.080 0.000 1.127 314 T CA 0.422 62.463 62.100 -0.098 0.000 1.107 314 T CB -0.918 67.895 68.868 -0.091 0.000 0.910 314 T HN 0.683 nan 8.240 nan 0.000 0.513 315 I N 0.000 120.522 120.570 -0.080 0.000 2.984 315 I HA 0.000 4.170 4.170 0.001 0.000 0.288 315 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 315 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 315 I HN 0.000 nan 8.210 nan 0.000 0.494