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 2v6b_1_A DATA FIRST_RESID 22 DATA SEQUENCE MKVGVVGTGF VGSTAAFALV LRGSCSELVL VDRDEDRAQA EAEDIAHAAP DATA SEQUENCE VSHGTRVWHX XGGHSELADA QVVILTAXXX XXXXXXXXXX LLEKNADIFR DATA SEQUENCE ELVPQITRAA DAVLLVTSNP VDLLTDLATQ LAPGQXXPVI GSGTVLDSAR DATA SEQUENCE FRHLMAQHAG VDGTHAHGYV LGEHGDSEVL AWSSAMVPAD FMQAQNLPWN DATA SEQUENCE EQVRAKIDEG TRNXXXXXXX XXXXTYYGIG AALARITEAV LRDRRAVLTV DATA SEQUENCE SAPTPEYXXX XGXVSLSLPR VVGRQGVLXS TLHPKLTGDE QQKLEQSAGV DATA SEQUENCE LRG 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.308 176.300 0.014 0.000 1.140 22 M CA 0.000 55.304 55.300 0.006 0.000 0.988 22 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 23 K N 2.837 123.243 120.400 0.011 0.000 2.323 23 K HA 0.835 5.152 4.320 -0.006 0.000 0.259 23 K C -1.699 174.886 176.600 -0.025 0.000 0.947 23 K CA -0.582 55.712 56.287 0.012 0.000 0.819 23 K CB 1.772 34.293 32.500 0.034 0.000 1.109 23 K HN 0.553 nan 8.250 nan 0.000 0.429 24 V N 2.482 122.366 119.914 -0.050 0.000 2.680 24 V HA 0.689 4.806 4.120 -0.006 0.000 0.309 24 V C 0.111 176.124 176.094 -0.135 0.000 1.052 24 V CA -0.746 61.508 62.300 -0.077 0.000 0.908 24 V CB 1.892 33.677 31.823 -0.064 0.000 1.001 24 V HN 0.947 nan 8.190 nan 0.000 0.431 25 G N 2.086 110.802 108.800 -0.139 0.000 2.519 25 G HA2 0.682 4.639 3.960 -0.006 0.000 0.307 25 G HA3 0.682 4.639 3.960 -0.006 0.000 0.307 25 G C -1.708 173.102 174.900 -0.150 0.000 1.266 25 G CA -0.604 44.383 45.100 -0.189 0.000 0.970 25 G HN 0.540 nan 8.290 nan 0.000 0.481 26 V N 0.994 120.809 119.914 -0.165 0.000 2.487 26 V HA 0.428 4.544 4.120 -0.006 0.000 0.298 26 V C -0.299 175.702 176.094 -0.155 0.000 1.028 26 V CA -0.695 61.525 62.300 -0.134 0.000 0.860 26 V CB 1.750 33.505 31.823 -0.113 0.000 0.991 26 V HN 0.545 nan 8.190 nan 0.000 0.427 27 V N 4.107 123.937 119.914 -0.140 0.000 2.350 27 V HA 0.819 4.935 4.120 -0.006 0.000 0.276 27 V C 0.597 176.622 176.094 -0.115 0.000 1.028 27 V CA 0.415 62.627 62.300 -0.147 0.000 0.860 27 V CB 0.857 32.599 31.823 -0.135 0.000 0.990 27 V HN 1.296 nan 8.190 nan 0.000 0.453 28 G N 3.592 112.324 108.800 -0.113 0.000 3.391 28 G HA2 -0.125 3.832 3.960 -0.006 0.000 0.683 28 G HA3 -0.125 3.832 3.960 -0.006 0.000 0.683 28 G C 0.014 174.848 174.900 -0.110 0.000 1.071 28 G CA -0.230 44.814 45.100 -0.093 0.000 0.904 28 G HN 1.187 nan 8.290 nan 0.000 0.452 29 T N 0.955 115.434 114.554 -0.126 0.000 3.260 29 T HA 0.605 4.951 4.350 -0.006 0.000 0.254 29 T C 1.504 176.077 174.700 -0.212 0.000 0.951 29 T CA 0.772 62.782 62.100 -0.150 0.000 0.918 29 T CB 0.649 69.432 68.868 -0.142 0.000 1.098 29 T HN 1.672 nan 8.240 nan 0.000 0.563 30 G N 0.705 109.381 108.800 -0.206 0.000 2.527 30 G HA2 0.354 4.310 3.960 -0.006 0.000 0.279 30 G HA3 0.354 4.310 3.960 -0.006 0.000 0.279 30 G C 0.352 175.040 174.900 -0.353 0.000 1.374 30 G CA -0.674 44.248 45.100 -0.298 0.000 1.053 30 G HN 0.277 nan 8.290 nan 0.000 0.539 31 F N -1.086 118.671 119.950 -0.321 0.000 2.134 31 F HA -0.086 4.437 4.527 -0.007 0.000 0.299 31 F C 2.900 178.445 175.800 -0.425 0.000 1.097 31 F CA 0.977 58.722 58.000 -0.424 0.000 1.264 31 F CB -0.658 37.908 39.000 -0.723 0.000 1.001 31 F HN 0.068 nan 8.300 nan 0.000 0.479 32 V N -0.082 119.647 119.914 -0.309 0.000 2.490 32 V HA -0.223 3.893 4.120 -0.006 0.000 0.250 32 V C 2.525 178.580 176.094 -0.065 0.000 1.061 32 V CA 1.985 64.190 62.300 -0.159 0.000 1.064 32 V CB -1.337 30.420 31.823 -0.109 0.000 0.670 32 V HN 0.492 nan 8.190 nan 0.000 0.461 33 G N -0.056 108.690 108.800 -0.091 0.000 2.394 33 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.214 33 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.214 33 G C 1.797 176.670 174.900 -0.045 0.000 1.176 33 G CA 1.060 46.119 45.100 -0.069 0.000 0.786 33 G HN 0.637 nan 8.290 nan 0.000 0.533 34 S N -0.148 115.515 115.700 -0.062 0.000 2.461 34 S HA -0.010 4.457 4.470 -0.006 0.000 0.228 34 S C 2.088 176.725 174.600 0.061 0.000 1.005 34 S CA 1.570 59.752 58.200 -0.029 0.000 0.942 34 S CB -0.237 62.907 63.200 -0.094 0.000 0.776 34 S HN 0.207 nan 8.310 nan 0.000 0.514 35 T N 2.215 116.813 114.554 0.075 0.000 2.942 35 T HA 0.286 4.632 4.350 -0.006 0.000 0.265 35 T C 2.145 176.962 174.700 0.195 0.000 1.062 35 T CA 0.945 63.154 62.100 0.181 0.000 1.139 35 T CB -0.441 68.511 68.868 0.139 0.000 0.883 35 T HN 0.586 nan 8.240 nan 0.000 0.468 36 A N 1.438 124.321 122.820 0.105 0.000 1.929 36 A HA 0.319 4.635 4.320 -0.006 0.000 0.216 36 A C 2.583 180.211 177.584 0.073 0.000 1.176 36 A CA 1.507 53.588 52.037 0.075 0.000 0.628 36 A CB -0.927 18.090 19.000 0.029 0.000 0.816 36 A HN 0.475 nan 8.150 nan 0.000 0.444 37 A N -1.083 121.783 122.820 0.077 0.000 1.897 37 A HA 0.029 4.346 4.320 -0.006 0.000 0.215 37 A C 1.984 179.654 177.584 0.144 0.000 1.181 37 A CA 1.473 53.551 52.037 0.068 0.000 0.620 37 A CB -0.748 18.274 19.000 0.037 0.000 0.821 37 A HN 0.569 nan 8.150 nan 0.000 0.443 38 F N 1.344 121.308 119.950 0.023 0.000 2.091 38 F HA -0.222 4.301 4.527 -0.006 0.000 0.299 38 F C 2.506 178.334 175.800 0.047 0.000 1.103 38 F CA 1.122 59.150 58.000 0.046 0.000 1.228 38 F CB -0.696 38.350 39.000 0.078 0.000 0.984 38 F HN 0.248 nan 8.300 nan 0.000 0.477 39 A N 0.058 122.895 122.820 0.029 0.000 1.930 39 A HA -0.092 4.225 4.320 -0.006 0.000 0.217 39 A C 2.337 179.868 177.584 -0.088 0.000 1.175 39 A CA 1.530 53.513 52.037 -0.091 0.000 0.627 39 A CB -1.076 17.932 19.000 0.012 0.000 0.815 39 A HN 0.467 nan 8.150 nan 0.000 0.443 40 L N -0.721 120.481 121.223 -0.035 0.000 2.083 40 L HA -0.142 4.195 4.340 -0.006 0.000 0.209 40 L C 2.443 179.279 176.870 -0.056 0.000 1.083 40 L CA 0.940 55.754 54.840 -0.043 0.000 0.752 40 L CB -0.369 41.675 42.059 -0.025 0.000 0.899 40 L HN 0.241 nan 8.230 nan 0.000 0.433 41 V N -0.801 119.088 119.914 -0.041 0.000 2.488 41 V HA -0.204 3.912 4.120 -0.006 0.000 0.246 41 V C 2.255 178.310 176.094 -0.065 0.000 1.046 41 V CA 0.957 63.243 62.300 -0.023 0.000 1.053 41 V CB -0.117 31.732 31.823 0.044 0.000 0.679 41 V HN 0.235 nan 8.190 nan 0.000 0.458 42 L N 0.097 121.217 121.223 -0.172 0.000 2.093 42 L HA -0.036 4.300 4.340 -0.006 0.000 0.208 42 L C 2.337 179.146 176.870 -0.101 0.000 1.085 42 L CA 1.820 56.538 54.840 -0.203 0.000 0.755 42 L CB -0.730 41.077 42.059 -0.420 0.000 0.904 42 L HN 0.268 nan 8.230 nan 0.000 0.435 43 R N -0.836 119.606 120.500 -0.097 0.000 2.317 43 R HA 0.280 4.616 4.340 -0.006 0.000 0.208 43 R C 1.122 177.362 176.300 -0.100 0.000 0.914 43 R CA 0.588 56.648 56.100 -0.066 0.000 1.060 43 R CB -0.155 30.096 30.300 -0.082 0.000 1.015 43 R HN 0.330 nan 8.270 nan 0.000 0.498 44 G N 0.979 109.725 108.800 -0.089 0.000 2.283 44 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.280 44 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.280 44 G C 0.693 175.401 174.900 -0.320 0.000 1.029 44 G CA 0.620 45.624 45.100 -0.160 0.000 0.840 44 G HN 0.362 nan 8.290 nan 0.000 0.505 45 S N -1.339 114.245 115.700 -0.192 0.000 2.399 45 S HA 0.045 4.511 4.470 -0.006 0.000 0.231 45 S C 1.630 176.156 174.600 -0.124 0.000 1.022 45 S CA 1.161 59.263 58.200 -0.165 0.000 0.983 45 S CB -0.231 62.908 63.200 -0.101 0.000 0.803 45 S HN 1.668 nan 8.310 nan 0.000 0.480 46 C N -0.115 119.133 119.300 -0.086 0.000 3.154 46 C HA 0.813 5.269 4.460 -0.006 0.000 0.312 46 C C 1.411 176.393 174.990 -0.013 0.000 1.349 46 C CA -0.317 58.674 59.018 -0.044 0.000 1.518 46 C CB 1.348 29.071 27.740 -0.028 0.000 1.934 46 C HN 0.230 nan 8.230 nan 0.000 0.462 47 S N -0.630 115.080 115.700 0.017 0.000 2.497 47 S HA 0.237 4.704 4.470 -0.006 0.000 0.221 47 S C 0.082 174.736 174.600 0.090 0.000 1.037 47 S CA 0.115 58.343 58.200 0.047 0.000 0.920 47 S CB -0.221 63.006 63.200 0.045 0.000 0.800 47 S HN 0.878 nan 8.310 nan 0.000 0.505 48 E N 0.569 120.832 120.200 0.105 0.000 2.248 48 E HA 0.634 4.980 4.350 -0.006 0.000 0.267 48 E C -2.010 174.640 176.600 0.083 0.000 0.877 48 E CA -0.701 55.824 56.400 0.209 0.000 0.759 48 E CB 2.289 32.161 29.700 0.287 0.000 1.182 48 E HN 0.134 nan 8.360 nan 0.000 0.418 49 L N 3.269 124.512 121.223 0.033 0.000 2.491 49 L HA 0.330 4.666 4.340 -0.006 0.000 0.267 49 L C -1.703 174.879 176.870 -0.479 0.000 0.971 49 L CA -0.685 54.058 54.840 -0.162 0.000 0.857 49 L CB 1.768 43.792 42.059 -0.058 0.000 1.226 49 L HN 0.309 nan 8.230 nan 0.000 0.408 50 V N 5.642 125.158 119.914 -0.664 0.000 2.394 50 V HA 0.463 4.580 4.120 -0.006 0.000 0.282 50 V C 0.146 175.956 176.094 -0.473 0.000 1.031 50 V CA -0.656 61.109 62.300 -0.892 0.000 0.881 50 V CB 1.419 32.690 31.823 -0.921 0.000 0.982 50 V HN 0.559 nan 8.190 nan 0.000 0.451 51 L N 5.153 126.148 121.223 -0.381 0.000 2.275 51 L HA 0.591 4.928 4.340 -0.006 0.000 0.288 51 L C -0.564 176.169 176.870 -0.228 0.000 1.046 51 L CA -0.536 54.164 54.840 -0.234 0.000 0.805 51 L CB 1.572 43.547 42.059 -0.138 0.000 1.193 51 L HN 0.376 nan 8.230 nan 0.000 0.426 52 V N 2.467 122.241 119.914 -0.233 0.000 2.444 52 V HA 0.483 4.600 4.120 -0.006 0.000 0.294 52 V C -0.905 175.055 176.094 -0.223 0.000 1.022 52 V CA -0.342 61.793 62.300 -0.274 0.000 0.850 52 V CB 1.978 33.558 31.823 -0.405 0.000 0.992 52 V HN 0.733 nan 8.190 nan 0.000 0.426 53 D N 3.147 123.447 120.400 -0.167 0.000 2.837 53 D HA 0.577 5.214 4.640 -0.006 0.000 0.220 53 D C 0.843 177.110 176.300 -0.056 0.000 1.236 53 D CA -0.044 53.893 54.000 -0.106 0.000 0.838 53 D CB 2.047 42.791 40.800 -0.092 0.000 1.647 53 D HN 0.324 nan 8.370 nan 0.000 0.486 54 R N 1.967 122.453 120.500 -0.023 0.000 2.103 54 R HA -0.100 4.237 4.340 -0.006 0.000 0.242 54 R C 0.892 177.188 176.300 -0.006 0.000 1.142 54 R CA 2.045 58.148 56.100 0.006 0.000 0.960 54 R CB -0.988 nan 30.300 nan 0.000 0.858 54 R HN 0.537 nan 8.270 nan 0.000 0.439 55 D N 0.530 120.915 120.400 -0.025 0.000 2.517 55 D HA 0.076 4.712 4.640 -0.006 0.000 0.220 55 D C 0.340 176.620 176.300 -0.034 0.000 1.158 55 D CA -0.139 53.842 54.000 -0.031 0.000 0.992 55 D CB 0.126 40.897 40.800 -0.048 0.000 1.058 55 D HN 0.585 nan 8.370 nan 0.000 0.516 56 E N 0.990 121.184 120.200 -0.010 0.000 2.265 56 E HA -0.153 4.194 4.350 -0.006 0.000 0.196 56 E C 0.787 177.370 176.600 -0.029 0.000 0.996 56 E CA 0.664 57.074 56.400 0.015 0.000 0.832 56 E CB 0.375 30.113 29.700 0.063 0.000 0.756 56 E HN 0.462 nan 8.360 nan 0.000 0.491 57 D N 0.427 120.799 120.400 -0.047 0.000 2.117 57 D HA -0.124 4.513 4.640 -0.006 0.000 0.198 57 D C 1.858 178.092 176.300 -0.111 0.000 0.982 57 D CA 0.761 54.714 54.000 -0.080 0.000 0.828 57 D CB -0.151 40.616 40.800 -0.055 0.000 0.967 57 D HN 0.059 nan 8.370 nan 0.000 0.464 58 R N 0.626 121.068 120.500 -0.097 0.000 2.070 58 R HA -0.105 4.232 4.340 -0.006 0.000 0.232 58 R C 2.158 178.381 176.300 -0.128 0.000 1.138 58 R CA 1.507 57.538 56.100 -0.115 0.000 0.936 58 R CB -0.300 29.927 30.300 -0.121 0.000 0.839 58 R HN 0.096 nan 8.270 nan 0.000 0.429 59 A N 0.574 123.328 122.820 -0.110 0.000 2.032 59 A HA -0.280 4.037 4.320 -0.006 0.000 0.221 59 A C 2.014 179.517 177.584 -0.135 0.000 1.165 59 A CA 1.821 53.803 52.037 -0.091 0.000 0.645 59 A CB -0.541 18.437 19.000 -0.037 0.000 0.807 59 A HN 0.596 nan 8.150 nan 0.000 0.453 60 Q N -1.049 118.577 119.800 -0.291 0.000 2.137 60 Q HA 0.058 4.395 4.340 -0.006 0.000 0.198 60 Q C 2.143 177.971 176.000 -0.286 0.000 0.960 60 Q CA 1.178 56.611 55.803 -0.615 0.000 0.847 60 Q CB -0.261 28.023 28.738 -0.757 0.000 0.915 60 Q HN 0.607 nan 8.270 nan 0.000 0.448 61 A N 0.852 123.569 122.820 -0.172 0.000 1.843 61 A HA -0.152 4.165 4.320 -0.006 0.000 0.213 61 A C 1.782 179.334 177.584 -0.053 0.000 1.202 61 A CA 1.316 53.299 52.037 -0.091 0.000 0.607 61 A CB -0.562 18.390 19.000 -0.079 0.000 0.847 61 A HN 0.472 nan 8.150 nan 0.000 0.445 62 E N 0.055 120.211 120.200 -0.072 0.000 2.130 62 E HA -0.217 4.130 4.350 -0.006 0.000 0.196 62 E C 2.230 178.820 176.600 -0.016 0.000 0.998 62 E CA 1.113 57.480 56.400 -0.055 0.000 0.806 62 E CB -0.333 29.314 29.700 -0.087 0.000 0.738 62 E HN 0.614 nan 8.360 nan 0.000 0.459 63 A N 1.430 124.242 122.820 -0.013 0.000 1.877 63 A HA -0.257 4.060 4.320 -0.006 0.000 0.216 63 A C 1.951 179.571 177.584 0.059 0.000 1.186 63 A CA 1.634 53.696 52.037 0.041 0.000 0.620 63 A CB -0.410 18.654 19.000 0.105 0.000 0.822 63 A HN 0.186 nan 8.150 nan 0.000 0.443 64 E N -0.694 119.532 120.200 0.045 0.000 2.072 64 E HA -0.190 4.156 4.350 -0.006 0.000 0.191 64 E C 1.753 178.444 176.600 0.152 0.000 0.985 64 E CA 1.073 57.518 56.400 0.076 0.000 0.801 64 E CB -0.157 29.579 29.700 0.059 0.000 0.750 64 E HN 0.656 nan 8.360 nan 0.000 0.452 65 D N 1.070 121.539 120.400 0.115 0.000 2.077 65 D HA -0.108 4.528 4.640 -0.006 0.000 0.196 65 D C 1.849 178.263 176.300 0.190 0.000 0.986 65 D CA 0.910 55.000 54.000 0.149 0.000 0.829 65 D CB -0.137 40.680 40.800 0.028 0.000 0.983 65 D HN 0.056 nan 8.370 nan 0.000 0.453 66 I N 0.771 121.408 120.570 0.112 0.000 2.530 66 I HA -0.260 3.906 4.170 -0.006 0.000 0.257 66 I C 2.252 178.448 176.117 0.131 0.000 1.179 66 I CA 0.779 62.177 61.300 0.162 0.000 1.440 66 I CB -0.350 37.731 38.000 0.137 0.000 1.087 66 I HN 0.040 nan 8.210 nan 0.000 0.440 67 A N -0.108 122.730 122.820 0.030 0.000 2.148 67 A HA -0.255 4.061 4.320 -0.006 0.000 0.222 67 A C 2.002 179.445 177.584 -0.236 0.000 1.161 67 A CA 1.835 53.776 52.037 -0.161 0.000 0.662 67 A CB -0.670 18.107 19.000 -0.372 0.000 0.799 67 A HN 0.512 nan 8.150 nan 0.000 0.466 68 H N -2.606 116.530 119.070 0.110 0.000 2.800 68 H HA 0.312 4.864 4.556 -0.006 0.000 0.257 68 H C 2.176 177.574 175.328 0.116 0.000 0.967 68 H CA 0.646 56.752 56.048 0.098 0.000 1.192 68 H CB -0.155 29.656 29.762 0.082 0.000 1.441 68 H HN 0.464 nan 8.280 nan 0.000 0.461 69 A N 1.509 124.501 122.820 0.286 0.000 2.259 69 A HA 0.180 4.496 4.320 -0.006 0.000 0.212 69 A C 1.251 178.903 177.584 0.113 0.000 1.178 69 A CA 0.550 52.732 52.037 0.241 0.000 0.734 69 A CB -0.723 18.521 19.000 0.406 0.000 0.774 69 A HN 0.298 nan 8.150 nan 0.000 0.481 70 A N 1.962 124.844 122.820 0.103 0.000 2.484 70 A HA 0.490 4.807 4.320 -0.006 0.000 0.268 70 A C -1.831 175.790 177.584 0.060 0.000 1.114 70 A CA -1.158 50.917 52.037 0.064 0.000 0.780 70 A CB -0.247 18.784 19.000 0.051 0.000 1.061 70 A HN 0.367 nan 8.150 nan 0.000 0.505 71 P HA 0.077 nan 4.420 nan 0.000 0.269 71 P C 1.279 178.604 177.300 0.042 0.000 1.209 71 P CA 0.028 63.154 63.100 0.044 0.000 0.776 71 P CB 0.776 32.505 31.700 0.048 0.000 0.876 72 V N 0.587 120.515 119.914 0.024 0.000 2.343 72 V HA -0.151 3.965 4.120 -0.006 0.000 0.247 72 V C 1.539 177.631 176.094 -0.004 0.000 1.051 72 V CA 2.246 64.555 62.300 0.014 0.000 1.036 72 V CB -1.808 30.019 31.823 0.006 0.000 0.654 72 V HN 0.687 nan 8.190 nan 0.000 0.451 73 S N -2.016 113.660 115.700 -0.039 0.000 2.588 73 S HA 0.340 4.806 4.470 -0.006 0.000 0.245 73 S C 0.809 175.251 174.600 -0.264 0.000 1.021 73 S CA -0.605 57.529 58.200 -0.109 0.000 1.006 73 S CB -0.384 62.741 63.200 -0.126 0.000 0.830 73 S HN 0.741 nan 8.310 nan 0.000 0.468 74 H N 1.675 120.744 119.070 -0.002 0.000 4.577 74 H HA 0.641 5.194 4.556 -0.005 0.000 0.128 74 H C 1.110 176.440 175.328 0.003 0.000 1.298 74 H CA 0.909 56.956 56.048 -0.001 0.000 1.079 74 H CB 0.250 30.008 29.762 -0.006 0.000 1.566 74 H HN 0.628 nan 8.280 nan 0.000 0.316 75 G N 0.405 109.304 108.800 0.165 0.000 2.770 75 G HA2 0.008 3.964 3.960 -0.006 0.000 0.686 75 G HA3 0.008 3.964 3.960 -0.006 0.000 0.686 75 G C -0.979 173.962 174.900 0.069 0.000 1.180 75 G CA -0.192 44.960 45.100 0.086 0.000 0.767 75 G HN 0.514 nan 8.290 nan 0.000 0.646 76 T N 1.139 115.727 114.554 0.056 0.000 2.993 76 T HA 0.561 4.908 4.350 -0.006 0.000 0.312 76 T C 0.048 174.793 174.700 0.076 0.000 1.115 76 T CA -0.801 61.337 62.100 0.063 0.000 1.027 76 T CB 1.956 70.857 68.868 0.055 0.000 1.116 76 T HN 0.774 nan 8.240 nan 0.000 0.464 77 R N 2.384 122.951 120.500 0.112 0.000 2.234 77 R HA 0.601 4.938 4.340 -0.006 0.000 0.324 77 R C -1.140 175.359 176.300 0.332 0.000 1.054 77 R CA -0.265 55.926 56.100 0.152 0.000 0.912 77 R CB 0.264 30.613 30.300 0.082 0.000 1.030 77 R HN 0.422 nan 8.270 nan 0.000 0.455 78 V N 6.167 126.258 119.914 0.295 0.000 2.540 78 V HA 0.597 4.713 4.120 -0.006 0.000 0.302 78 V C -0.790 175.574 176.094 0.450 0.000 1.035 78 V CA -0.532 61.951 62.300 0.305 0.000 0.873 78 V CB 1.146 33.045 31.823 0.126 0.000 0.992 78 V HN 0.955 nan 8.190 nan 0.000 0.428 79 W N 4.826 126.134 121.300 0.012 0.000 2.959 79 W HA 0.736 5.393 4.660 -0.004 0.000 0.358 79 W C -0.974 175.587 176.519 0.070 0.000 1.228 79 W CA -0.814 56.561 57.345 0.049 0.000 1.183 79 W CB 0.889 30.351 29.460 0.002 0.000 1.467 79 W HN 0.756 nan 8.180 nan 0.000 0.578 84 G N -2.389 106.350 108.800 -0.103 0.000 2.932 84 G HA2 0.534 4.491 3.960 -0.006 0.000 0.283 84 G HA3 0.534 4.491 3.960 -0.006 0.000 0.283 84 G C 0.602 175.416 174.900 -0.144 0.000 1.336 84 G CA -0.198 44.827 45.100 -0.125 0.000 1.056 84 G HN 0.594 nan 8.290 nan 0.000 0.522 85 H N -0.050 118.992 119.070 -0.046 0.000 2.426 85 H HA -0.189 4.364 4.556 -0.006 0.000 0.298 85 H C 2.829 178.135 175.328 -0.036 0.000 1.107 85 H CA 1.975 57.993 56.048 -0.051 0.000 1.298 85 H CB -0.143 29.591 29.762 -0.047 0.000 1.377 85 H HN 0.471 nan 8.280 nan 0.000 0.519 86 S N 0.973 116.728 115.700 0.092 0.000 2.419 86 S HA -0.117 4.349 4.470 -0.006 0.000 0.233 86 S C 1.622 176.248 174.600 0.043 0.000 1.016 86 S CA 0.883 59.117 58.200 0.057 0.000 0.974 86 S CB -0.003 63.226 63.200 0.049 0.000 0.786 86 S HN 0.312 nan 8.310 nan 0.000 0.492 87 E N 1.174 121.389 120.200 0.026 0.000 2.511 87 E HA 0.173 4.520 4.350 -0.006 0.000 0.196 87 E C 1.434 178.028 176.600 -0.010 0.000 1.066 87 E CA 0.175 56.605 56.400 0.051 0.000 0.871 87 E CB -0.267 29.459 29.700 0.044 0.000 0.863 87 E HN 0.623 nan 8.360 nan 0.000 0.520 88 L N 0.379 121.578 121.223 -0.040 0.000 2.599 88 L HA 0.145 4.482 4.340 -0.006 0.000 0.230 88 L C 1.041 177.905 176.870 -0.011 0.000 1.141 88 L CA -0.324 54.479 54.840 -0.061 0.000 0.877 88 L CB -0.270 41.752 42.059 -0.062 0.000 1.009 88 L HN -0.118 nan 8.230 nan 0.000 0.447 89 A N 0.645 123.479 122.820 0.023 0.000 2.580 89 A HA -0.073 4.244 4.320 -0.006 0.000 0.244 89 A C 0.795 178.400 177.584 0.035 0.000 1.045 89 A CA 0.551 52.607 52.037 0.031 0.000 0.761 89 A CB -0.157 18.869 19.000 0.043 0.000 0.962 89 A HN 0.597 nan 8.150 nan 0.000 0.512 90 D N -1.000 119.412 120.400 0.021 0.000 3.006 90 D HA -0.180 4.457 4.640 -0.006 0.000 0.205 90 D C 0.450 176.758 176.300 0.014 0.000 1.075 90 D CA 1.294 55.307 54.000 0.021 0.000 1.000 90 D CB -1.663 39.158 40.800 0.034 0.000 1.097 90 D HN 1.222 nan 8.370 nan 0.000 0.426 91 A N 0.262 123.082 122.820 0.001 0.000 2.498 91 A HA 0.231 4.547 4.320 -0.006 0.000 0.239 91 A C 1.284 178.859 177.584 -0.015 0.000 1.068 91 A CA 0.537 52.565 52.037 -0.016 0.000 0.766 91 A CB 0.601 19.577 19.000 -0.040 0.000 1.003 91 A HN 0.097 nan 8.150 nan 0.000 0.497 92 Q N 0.444 120.234 119.800 -0.016 0.000 2.339 92 Q HA 0.233 4.570 4.340 -0.006 0.000 0.205 92 Q C -0.315 175.672 176.000 -0.023 0.000 0.925 92 Q CA 0.884 56.677 55.803 -0.016 0.000 0.898 92 Q CB 0.558 29.288 28.738 -0.013 0.000 1.013 92 Q HN 0.529 nan 8.270 nan 0.000 0.504 93 V N 0.217 120.112 119.914 -0.032 0.000 2.760 93 V HA 0.433 4.549 4.120 -0.006 0.000 0.309 93 V C -1.162 174.901 176.094 -0.051 0.000 1.077 93 V CA -0.906 61.371 62.300 -0.037 0.000 0.910 93 V CB 2.368 34.169 31.823 -0.036 0.000 1.008 93 V HN -0.245 nan 8.190 nan 0.000 0.424 94 V N 5.726 125.608 119.914 -0.053 0.000 2.444 94 V HA 0.508 4.624 4.120 -0.006 0.000 0.294 94 V C -0.256 175.797 176.094 -0.068 0.000 1.022 94 V CA -0.405 61.853 62.300 -0.070 0.000 0.850 94 V CB 1.802 33.582 31.823 -0.072 0.000 0.992 94 V HN 0.685 nan 8.190 nan 0.000 0.426 95 I N 5.724 126.250 120.570 -0.073 0.000 2.297 95 I HA 0.331 4.498 4.170 -0.006 0.000 0.291 95 I C -0.175 175.897 176.117 -0.076 0.000 1.033 95 I CA -0.250 61.013 61.300 -0.062 0.000 1.253 95 I CB 1.192 39.161 38.000 -0.051 0.000 1.396 95 I HN 0.401 nan 8.210 nan 0.000 0.476 96 L N 7.226 128.402 121.223 -0.078 0.000 2.282 96 L HA 0.205 4.541 4.340 -0.006 0.000 0.287 96 L C 1.190 178.035 176.870 -0.041 0.000 1.075 96 L CA 0.030 54.803 54.840 -0.113 0.000 0.839 96 L CB 0.884 42.813 42.059 -0.217 0.000 1.219 96 L HN 0.745 nan 8.230 nan 0.000 0.434 97 T N -0.025 114.505 114.554 -0.040 0.000 3.044 97 T HA 0.309 4.656 4.350 -0.006 0.000 0.260 97 T C 0.894 175.605 174.700 0.019 0.000 1.019 97 T CA 0.231 62.330 62.100 -0.002 0.000 0.921 97 T CB 0.400 69.248 68.868 -0.034 0.000 1.053 97 T HN 0.481 nan 8.240 nan 0.000 0.533 113 L N 1.287 122.483 121.223 -0.045 0.000 2.064 113 L HA -0.243 4.094 4.340 -0.006 0.000 0.216 113 L C 2.965 179.790 176.870 -0.074 0.000 1.077 113 L CA 3.481 58.273 54.840 -0.080 0.000 0.766 113 L CB -0.313 41.700 42.059 -0.077 0.000 0.890 113 L HN 0.802 nan 8.230 nan 0.000 0.435 114 E N 0.232 120.405 120.200 -0.045 0.000 2.035 114 E HA -0.355 3.992 4.350 -0.006 0.000 0.204 114 E C 2.156 178.742 176.600 -0.024 0.000 1.025 114 E CA 2.074 58.455 56.400 -0.032 0.000 0.835 114 E CB -0.802 nan 29.700 nan 0.000 0.764 114 E HN 0.560 nan 8.360 nan 0.000 0.457 115 K N -0.119 120.273 120.400 -0.013 0.000 2.032 115 K HA -0.151 4.166 4.320 -0.006 0.000 0.209 115 K C 2.143 178.749 176.600 0.011 0.000 1.048 115 K CA 1.457 57.746 56.287 0.004 0.000 0.927 115 K CB -0.229 32.278 32.500 0.011 0.000 0.712 115 K HN 0.273 nan 8.250 nan 0.000 0.441 116 N N 0.535 119.226 118.700 -0.014 0.000 2.443 116 N HA -0.118 4.619 4.740 -0.006 0.000 0.184 116 N C 1.386 176.860 175.510 -0.059 0.000 1.037 116 N CA 0.969 54.010 53.050 -0.014 0.000 0.896 116 N CB -0.126 38.304 38.487 -0.094 0.000 0.959 116 N HN 0.214 nan 8.380 nan 0.000 0.442 117 A N 0.706 123.474 122.820 -0.086 0.000 1.898 117 A HA -0.041 4.276 4.320 -0.006 0.000 0.214 117 A C 2.147 179.767 177.584 0.059 0.000 1.183 117 A CA 1.892 53.890 52.037 -0.065 0.000 0.622 117 A CB -1.130 17.825 19.000 -0.074 0.000 0.824 117 A HN 0.385 nan 8.150 nan 0.000 0.444 118 D N 0.109 120.535 120.400 0.043 0.000 2.158 118 D HA -0.155 4.482 4.640 -0.006 0.000 0.197 118 D C 1.820 178.172 176.300 0.087 0.000 0.995 118 D CA 1.684 55.716 54.000 0.053 0.000 0.846 118 D CB -0.569 nan 40.800 nan 0.000 0.941 118 D HN 0.497 nan 8.370 nan 0.000 0.456 119 I N -1.166 119.482 120.570 0.130 0.000 2.286 119 I HA -0.057 4.110 4.170 -0.006 0.000 0.245 119 I C 2.263 178.509 176.117 0.215 0.000 1.104 119 I CA 0.805 62.200 61.300 0.159 0.000 1.397 119 I CB -0.199 37.912 38.000 0.185 0.000 1.072 119 I HN 0.102 nan 8.210 nan 0.000 0.417 120 F N 1.472 121.421 119.950 -0.001 0.000 2.171 120 F HA -0.148 4.380 4.527 0.002 0.000 0.300 120 F C 2.621 178.416 175.800 -0.009 0.000 1.090 120 F CA 1.308 59.306 58.000 -0.002 0.000 1.293 120 F CB -0.642 38.357 39.000 -0.001 0.000 1.013 120 F HN -0.038 nan 8.300 nan 0.000 0.486 121 R N -0.202 120.410 120.500 0.188 0.000 2.193 121 R HA -0.174 4.162 4.340 -0.006 0.000 0.229 121 R C 2.015 178.336 176.300 0.034 0.000 1.110 121 R CA 1.375 57.529 56.100 0.089 0.000 0.988 121 R CB -0.401 29.938 30.300 0.065 0.000 0.871 121 R HN 0.428 nan 8.270 nan 0.000 0.458 122 E N 0.594 120.809 120.200 0.026 0.000 2.166 122 E HA -0.014 4.333 4.350 -0.006 0.000 0.192 122 E C 1.869 178.423 176.600 -0.077 0.000 0.967 122 E CA 0.202 56.588 56.400 -0.023 0.000 0.840 122 E CB 0.304 29.996 29.700 -0.014 0.000 0.795 122 E HN 0.209 nan 8.360 nan 0.000 0.470 123 L N 0.225 121.403 121.223 -0.074 0.000 2.130 123 L HA -0.049 4.287 4.340 -0.006 0.000 0.200 123 L C 2.491 179.281 176.870 -0.133 0.000 1.075 123 L CA 0.342 55.108 54.840 -0.122 0.000 0.768 123 L CB -0.290 41.708 42.059 -0.102 0.000 0.933 123 L HN 0.032 nan 8.230 nan 0.000 0.451 124 V N 0.945 120.772 119.914 -0.144 0.000 2.278 124 V HA -0.215 3.902 4.120 -0.006 0.000 0.251 124 V C -0.264 175.786 176.094 -0.072 0.000 1.062 124 V CA 2.336 64.564 62.300 -0.121 0.000 1.038 124 V CB -1.909 29.869 31.823 -0.074 0.000 0.646 124 V HN 0.378 nan 8.190 nan 0.000 0.447 125 P HA -0.177 nan 4.420 nan 0.000 0.218 125 P C 1.607 178.861 177.300 -0.077 0.000 1.149 125 P CA 1.401 64.469 63.100 -0.054 0.000 0.817 125 P CB -0.061 31.613 31.700 -0.044 0.000 0.785 126 Q N -0.474 119.247 119.800 -0.131 0.000 2.119 126 Q HA -0.080 4.257 4.340 -0.006 0.000 0.201 126 Q C 2.425 178.384 176.000 -0.068 0.000 0.972 126 Q CA 1.092 56.785 55.803 -0.184 0.000 0.847 126 Q CB -0.484 27.950 28.738 -0.506 0.000 0.903 126 Q HN 0.308 nan 8.270 nan 0.000 0.433 127 I N 0.369 120.921 120.570 -0.030 0.000 2.142 127 I HA -0.261 3.906 4.170 -0.006 0.000 0.240 127 I C 2.172 178.281 176.117 -0.013 0.000 1.078 127 I CA 1.284 62.588 61.300 0.006 0.000 1.343 127 I CB -0.423 37.561 38.000 -0.027 0.000 1.046 127 I HN 0.182 nan 8.210 nan 0.000 0.405 128 T N 0.610 115.148 114.554 -0.027 0.000 2.833 128 T HA -0.207 4.140 4.350 -0.006 0.000 0.269 128 T C 2.358 177.049 174.700 -0.015 0.000 1.054 128 T CA 1.772 63.861 62.100 -0.020 0.000 1.135 128 T CB -0.602 68.254 68.868 -0.020 0.000 0.869 128 T HN 0.497 nan 8.240 nan 0.000 0.466 129 R N 1.339 121.827 120.500 -0.020 0.000 2.103 129 R HA 0.086 4.423 4.340 -0.006 0.000 0.234 129 R C 2.660 178.958 176.300 -0.003 0.000 1.132 129 R CA 2.226 58.317 56.100 -0.015 0.000 0.925 129 R CB -1.532 nan 30.300 nan 0.000 0.842 129 R HN 0.540 nan 8.270 nan 0.000 0.430 130 A N -0.362 122.462 122.820 0.006 0.000 1.874 130 A HA 0.613 4.929 4.320 -0.006 0.000 0.214 130 A C 1.577 179.166 177.584 0.007 0.000 1.189 130 A CA 1.227 53.272 52.037 0.014 0.000 0.615 130 A CB -0.286 18.733 19.000 0.032 0.000 0.830 130 A HN 1.314 nan 8.150 nan 0.000 0.443 131 A N -1.181 121.639 122.820 0.001 0.000 2.374 131 A HA 0.526 4.843 4.320 -0.006 0.000 0.317 131 A C 0.205 177.784 177.584 -0.008 0.000 1.094 131 A CA -0.009 52.025 52.037 -0.005 0.000 0.765 131 A CB 0.647 19.639 19.000 -0.013 0.000 1.268 131 A HN 0.202 nan 8.150 nan 0.000 0.438 132 D N 0.198 120.595 120.400 -0.005 0.000 8.262 132 D HA -0.293 4.344 4.640 -0.006 0.000 0.184 132 D C 1.007 177.302 176.300 -0.008 0.000 2.294 132 D CA 2.165 56.163 54.000 -0.005 0.000 0.537 132 D CB -1.035 39.763 40.800 -0.003 0.000 0.395 132 D HN 1.026 nan 8.370 nan 0.000 0.968 133 A N 0.427 123.240 122.820 -0.012 0.000 2.531 133 A HA 0.265 4.582 4.320 -0.006 0.000 0.236 133 A C 0.593 178.167 177.584 -0.017 0.000 1.062 133 A CA -0.244 51.783 52.037 -0.017 0.000 0.760 133 A CB 0.627 19.612 19.000 -0.024 0.000 0.995 133 A HN 0.028 nan 8.150 nan 0.000 0.501 134 V N 3.311 123.214 119.914 -0.018 0.000 2.572 134 V HA 0.076 4.193 4.120 -0.006 0.000 0.291 134 V C 0.168 176.248 176.094 -0.023 0.000 1.039 134 V CA -0.053 62.237 62.300 -0.018 0.000 1.055 134 V CB 0.769 32.582 31.823 -0.017 0.000 0.969 134 V HN 0.663 nan 8.190 nan 0.000 0.482 135 L N 6.071 127.282 121.223 -0.020 0.000 2.257 135 L HA 0.431 4.768 4.340 -0.006 0.000 0.290 135 L C -0.395 176.464 176.870 -0.018 0.000 1.044 135 L CA -0.025 54.799 54.840 -0.026 0.000 0.810 135 L CB 1.202 43.248 42.059 -0.022 0.000 1.193 135 L HN 0.576 nan 8.230 nan 0.000 0.425 136 L N 6.489 127.696 121.223 -0.025 0.000 2.283 136 L HA 0.493 4.829 4.340 -0.006 0.000 0.281 136 L C -0.701 176.167 176.870 -0.004 0.000 1.033 136 L CA -0.181 54.650 54.840 -0.015 0.000 0.848 136 L CB 1.212 43.257 42.059 -0.023 0.000 1.226 136 L HN 0.268 nan 8.230 nan 0.000 0.429 137 V N 4.657 124.589 119.914 0.030 0.000 2.498 137 V HA 0.405 4.522 4.120 -0.006 0.000 0.279 137 V C 1.134 177.269 176.094 0.069 0.000 1.048 137 V CA 0.492 62.846 62.300 0.090 0.000 0.967 137 V CB 1.108 33.036 31.823 0.176 0.000 0.988 137 V HN 0.918 nan 8.190 nan 0.000 0.473 138 T N -0.607 113.999 114.554 0.086 0.000 2.993 138 T HA 0.140 4.487 4.350 -0.006 0.000 0.260 138 T C 0.858 175.605 174.700 0.078 0.000 0.939 138 T CA 0.269 62.397 62.100 0.047 0.000 0.886 138 T CB 0.347 69.228 68.868 0.022 0.000 1.209 138 T HN 0.462 nan 8.240 nan 0.000 0.518 139 S N 1.941 117.726 115.700 0.143 0.000 2.576 139 S HA 0.402 4.869 4.470 -0.006 0.000 0.276 139 S C -0.201 174.448 174.600 0.082 0.000 1.339 139 S CA -0.519 57.759 58.200 0.130 0.000 1.039 139 S CB -0.075 63.244 63.200 0.198 0.000 0.902 139 S HN 0.590 nan 8.310 nan 0.000 0.516 140 N N 3.609 122.354 118.700 0.074 0.000 2.498 140 N HA 0.402 5.138 4.740 -0.006 0.000 0.287 140 N C -2.854 172.656 175.510 -0.001 0.000 1.097 140 N CA -1.257 51.830 53.050 0.060 0.000 0.973 140 N CB 0.607 39.150 38.487 0.094 0.000 1.153 140 N HN 0.341 nan 8.380 nan 0.000 0.472 141 P HA 0.030 nan 4.420 nan 0.000 0.282 141 P C 0.603 177.896 177.300 -0.011 0.000 1.274 141 P CA -0.353 62.748 63.100 0.001 0.000 0.770 141 P CB 1.234 32.921 31.700 -0.022 0.000 0.867 142 V N 3.478 123.419 119.914 0.046 0.000 2.626 142 V HA -0.195 3.921 4.120 -0.006 0.000 0.252 142 V C 1.345 177.441 176.094 0.003 0.000 1.067 142 V CA 2.005 64.319 62.300 0.024 0.000 1.081 142 V CB -0.544 31.285 31.823 0.010 0.000 0.686 142 V HN 0.468 nan 8.190 nan 0.000 0.468 143 D N 0.096 120.502 120.400 0.010 0.000 2.078 143 D HA -0.139 4.498 4.640 -0.006 0.000 0.193 143 D C 2.085 178.372 176.300 -0.022 0.000 0.990 143 D CA 1.987 55.985 54.000 -0.004 0.000 0.827 143 D CB -0.125 40.675 40.800 0.001 0.000 0.975 143 D HN 0.448 nan 8.370 nan 0.000 0.451 144 L N 0.568 121.767 121.223 -0.041 0.000 2.072 144 L HA -0.066 4.271 4.340 -0.006 0.000 0.205 144 L C 2.618 179.425 176.870 -0.105 0.000 1.079 144 L CA 0.409 55.214 54.840 -0.059 0.000 0.752 144 L CB -0.378 41.642 42.059 -0.065 0.000 0.906 144 L HN -0.026 nan 8.230 nan 0.000 0.436 145 L N -0.480 120.638 121.223 -0.176 0.000 2.450 145 L HA -0.162 4.175 4.340 -0.006 0.000 0.224 145 L C 2.347 179.165 176.870 -0.086 0.000 1.149 145 L CA 0.911 55.536 54.840 -0.357 0.000 0.816 145 L CB -0.620 41.101 42.059 -0.563 0.000 0.932 145 L HN 0.300 nan 8.230 nan 0.000 0.449 146 T N -1.902 112.652 114.554 0.001 0.000 2.939 146 T HA -0.103 4.243 4.350 -0.006 0.000 0.254 146 T C 1.475 176.204 174.700 0.050 0.000 1.041 146 T CA 0.624 62.764 62.100 0.066 0.000 1.142 146 T CB -0.022 68.868 68.868 0.036 0.000 0.874 146 T HN 0.224 nan 8.240 nan 0.000 0.452 147 D N 1.310 121.718 120.400 0.015 0.000 2.123 147 D HA -0.050 4.587 4.640 -0.006 0.000 0.196 147 D C 2.093 178.407 176.300 0.025 0.000 0.992 147 D CA 0.669 54.679 54.000 0.015 0.000 0.833 147 D CB -0.298 40.502 40.800 0.001 0.000 0.954 147 D HN 0.219 nan 8.370 nan 0.000 0.455 148 L N 0.510 121.737 121.223 0.008 0.000 1.989 148 L HA -0.235 4.102 4.340 -0.006 0.000 0.211 148 L C 2.304 179.242 176.870 0.113 0.000 1.071 148 L CA 1.721 56.580 54.840 0.030 0.000 0.749 148 L CB -0.315 41.718 42.059 -0.043 0.000 0.890 148 L HN -0.023 nan 8.230 nan 0.000 0.431 149 A N -1.063 121.875 122.820 0.196 0.000 1.933 149 A HA -0.199 4.118 4.320 -0.006 0.000 0.218 149 A C 2.146 179.794 177.584 0.106 0.000 1.175 149 A CA 2.157 54.329 52.037 0.225 0.000 0.628 149 A CB -0.894 18.279 19.000 0.289 0.000 0.814 149 A HN 0.523 nan 8.150 nan 0.000 0.444 150 T N 0.092 114.693 114.554 0.080 0.000 2.833 150 T HA -0.171 4.176 4.350 -0.006 0.000 0.269 150 T C 2.015 176.740 174.700 0.041 0.000 1.054 150 T CA 1.638 63.767 62.100 0.048 0.000 1.135 150 T CB -0.224 68.667 68.868 0.038 0.000 0.869 150 T HN 0.626 nan 8.240 nan 0.000 0.466 151 Q N 0.487 120.314 119.800 0.045 0.000 2.016 151 Q HA 0.045 4.382 4.340 -0.006 0.000 0.200 151 Q C 2.429 178.451 176.000 0.037 0.000 0.978 151 Q CA 1.105 56.929 55.803 0.036 0.000 0.833 151 Q CB -0.385 28.373 28.738 0.034 0.000 0.895 151 Q HN 0.465 nan 8.270 nan 0.000 0.427 152 L N -0.304 120.950 121.223 0.052 0.000 2.191 152 L HA -0.066 4.271 4.340 -0.006 0.000 0.212 152 L C 1.033 177.918 176.870 0.025 0.000 1.103 152 L CA 0.509 55.374 54.840 0.043 0.000 0.769 152 L CB -0.064 42.033 42.059 0.065 0.000 0.908 152 L HN 0.055 nan 8.230 nan 0.000 0.438 153 A N -0.019 122.817 122.820 0.027 0.000 3.258 153 A HA 0.435 4.752 4.320 -0.006 0.000 0.318 153 A C -2.414 175.179 177.584 0.014 0.000 0.990 153 A CA -1.092 50.953 52.037 0.014 0.000 0.885 153 A CB -0.250 18.754 19.000 0.007 0.000 1.090 153 A HN -0.093 nan 8.150 nan 0.000 0.479 154 P HA 0.292 nan 4.420 nan 0.000 0.272 154 P C 0.875 178.179 177.300 0.008 0.000 1.240 154 P CA 1.354 64.461 63.100 0.012 0.000 0.791 154 P CB 0.707 32.414 31.700 0.011 0.000 0.978 155 G N -0.518 108.286 108.800 0.007 0.000 2.249 155 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.273 155 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.273 155 G C -0.115 174.787 174.900 0.003 0.000 1.036 155 G CA 0.717 45.819 45.100 0.005 0.000 0.824 155 G HN 0.847 nan 8.290 nan 0.000 0.504 160 V N 3.453 123.370 119.914 0.005 0.000 2.577 160 V HA 0.777 4.894 4.120 -0.006 0.000 0.303 160 V C 0.080 176.180 176.094 0.010 0.000 1.042 160 V CA -0.486 61.821 62.300 0.012 0.000 0.872 160 V CB 1.764 33.603 31.823 0.026 0.000 0.998 160 V HN 0.661 nan 8.190 nan 0.000 0.423 161 I N 1.193 121.767 120.570 0.008 0.000 2.994 161 I HA 1.016 5.183 4.170 -0.006 0.000 0.306 161 I C -0.002 176.118 176.117 0.005 0.000 1.195 161 I CA -0.735 60.566 61.300 0.000 0.000 1.001 161 I CB 2.591 40.582 38.000 -0.014 0.000 1.244 161 I HN 0.653 nan 8.210 nan 0.000 0.437 162 G N 1.284 110.081 108.800 -0.004 0.000 2.454 162 G HA2 0.441 4.397 3.960 -0.006 0.000 0.329 162 G HA3 0.441 4.397 3.960 -0.006 0.000 0.329 162 G C 0.586 175.462 174.900 -0.041 0.000 1.177 162 G CA -0.147 44.948 45.100 -0.008 0.000 0.951 162 G HN 0.868 nan 8.290 nan 0.000 0.485 163 S N 0.344 116.010 115.700 -0.057 0.000 2.419 163 S HA 0.115 4.582 4.470 -0.006 0.000 0.233 163 S C 2.086 176.605 174.600 -0.136 0.000 1.016 163 S CA 0.975 59.123 58.200 -0.087 0.000 0.974 163 S CB -0.782 62.362 63.200 -0.094 0.000 0.786 163 S HN 2.138 nan 8.310 nan 0.000 0.492 164 G N 2.036 110.736 108.800 -0.166 0.000 2.672 164 G HA2 -0.420 3.536 3.960 -0.006 0.000 0.324 164 G HA3 -0.420 3.536 3.960 -0.006 0.000 0.324 164 G C 0.761 175.520 174.900 -0.234 0.000 1.286 164 G CA 1.702 46.703 45.100 -0.166 0.000 1.004 164 G HN 1.239 nan 8.290 nan 0.000 0.548 165 T N -1.345 113.156 114.554 -0.089 0.000 3.186 165 T HA 0.505 4.852 4.350 -0.006 0.000 0.257 165 T C 1.947 176.638 174.700 -0.015 0.000 1.029 165 T CA 0.984 63.075 62.100 -0.016 0.000 0.916 165 T CB 0.753 69.635 68.868 0.023 0.000 1.041 165 T HN 0.619 nan 8.240 nan 0.000 0.562 166 V N 1.552 121.439 119.914 -0.046 0.000 2.252 166 V HA -0.164 3.953 4.120 -0.006 0.000 0.249 166 V C 2.464 178.559 176.094 0.003 0.000 1.056 166 V CA 1.938 64.227 62.300 -0.018 0.000 1.022 166 V CB -0.716 31.088 31.823 -0.032 0.000 0.641 166 V HN 0.539 nan 8.190 nan 0.000 0.445 167 L N 0.394 121.614 121.223 -0.006 0.000 2.042 167 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 167 L C 2.115 179.013 176.870 0.047 0.000 1.076 167 L CA 2.114 56.967 54.840 0.020 0.000 0.749 167 L CB -1.042 41.032 42.059 0.025 0.000 0.893 167 L HN 0.393 nan 8.230 nan 0.000 0.432 168 D N -1.099 119.337 120.400 0.059 0.000 2.123 168 D HA -0.123 4.513 4.640 -0.006 0.000 0.200 168 D C 2.114 178.470 176.300 0.093 0.000 0.976 168 D CA 1.438 55.483 54.000 0.074 0.000 0.831 168 D CB 0.075 40.919 40.800 0.073 0.000 0.974 168 D HN 0.364 nan 8.370 nan 0.000 0.469 169 S N 0.716 116.469 115.700 0.089 0.000 2.400 169 S HA -0.128 4.338 4.470 -0.006 0.000 0.232 169 S C 2.067 176.731 174.600 0.105 0.000 1.025 169 S CA 1.035 59.316 58.200 0.136 0.000 0.993 169 S CB -0.008 63.268 63.200 0.126 0.000 0.808 169 S HN 0.343 nan 8.310 nan 0.000 0.478 170 A N 1.461 124.322 122.820 0.069 0.000 1.930 170 A HA 0.044 4.361 4.320 -0.006 0.000 0.215 170 A C 2.111 179.741 177.584 0.078 0.000 1.176 170 A CA 0.701 52.763 52.037 0.041 0.000 0.632 170 A CB -0.291 18.719 19.000 0.018 0.000 0.819 170 A HN 0.373 nan 8.150 nan 0.000 0.445 171 R N -1.561 119.003 120.500 0.106 0.000 2.070 171 R HA -0.110 4.226 4.340 -0.006 0.000 0.233 171 R C 1.987 178.411 176.300 0.206 0.000 1.137 171 R CA 1.569 57.761 56.100 0.153 0.000 0.945 171 R CB -0.598 29.780 30.300 0.130 0.000 0.845 171 R HN 0.517 nan 8.270 nan 0.000 0.430 172 F N 2.148 122.086 119.950 -0.020 0.000 2.087 172 F HA -0.257 4.267 4.527 -0.005 0.000 0.299 172 F C 2.029 177.777 175.800 -0.086 0.000 1.100 172 F CA 1.699 59.644 58.000 -0.093 0.000 1.226 172 F CB -0.289 38.603 39.000 -0.179 0.000 0.983 172 F HN -0.125 nan 8.300 nan 0.000 0.479 173 R N -1.219 119.168 120.500 -0.188 0.000 2.075 173 R HA -0.164 4.173 4.340 -0.006 0.000 0.232 173 R C 2.506 178.741 176.300 -0.108 0.000 1.126 173 R CA 1.307 57.230 56.100 -0.294 0.000 0.963 173 R CB -1.075 29.093 30.300 -0.220 0.000 0.858 173 R HN 0.482 nan 8.270 nan 0.000 0.435 174 H N 1.276 120.300 119.070 -0.077 0.000 2.319 174 H HA -0.118 4.434 4.556 -0.006 0.000 0.299 174 H C 2.000 177.333 175.328 0.009 0.000 1.092 174 H CA 1.741 57.772 56.048 -0.029 0.000 1.302 174 H CB 0.063 29.826 29.762 0.002 0.000 1.373 174 H HN 0.127 nan 8.280 nan 0.000 0.497 175 L N 0.070 121.285 121.223 -0.014 0.000 2.083 175 L HA -0.210 4.127 4.340 -0.006 0.000 0.209 175 L C 3.069 179.965 176.870 0.044 0.000 1.083 175 L CA 1.038 55.877 54.840 -0.002 0.000 0.752 175 L CB -0.329 41.814 42.059 0.139 0.000 0.899 175 L HN 0.316 nan 8.230 nan 0.000 0.433 176 M N -0.708 118.895 119.600 0.006 0.000 2.117 176 M HA -0.196 4.281 4.480 -0.006 0.000 0.262 176 M C 2.554 178.847 176.300 -0.012 0.000 1.065 176 M CA 1.885 57.209 55.300 0.040 0.000 1.114 176 M CB -0.469 32.040 32.600 -0.151 0.000 1.361 176 M HN 0.341 nan 8.290 nan 0.000 0.408 177 A N -0.291 122.465 122.820 -0.107 0.000 1.902 177 A HA -0.256 4.061 4.320 -0.006 0.000 0.217 177 A C 1.968 179.506 177.584 -0.076 0.000 1.181 177 A CA 1.929 53.897 52.037 -0.116 0.000 0.623 177 A CB -0.850 18.083 19.000 -0.112 0.000 0.818 177 A HN 0.584 nan 8.150 nan 0.000 0.443 178 Q N -1.435 118.293 119.800 -0.119 0.000 2.050 178 Q HA -0.280 4.056 4.340 -0.006 0.000 0.202 178 Q C 1.990 178.008 176.000 0.030 0.000 0.980 178 Q CA 2.094 57.839 55.803 -0.096 0.000 0.840 178 Q CB -0.257 28.368 28.738 -0.187 0.000 0.898 178 Q HN 0.859 nan 8.270 nan 0.000 0.424 179 H N -0.895 118.190 119.070 0.025 0.000 2.423 179 H HA 0.039 4.592 4.556 -0.005 0.000 0.297 179 H C 1.511 176.909 175.328 0.117 0.000 1.075 179 H CA 1.469 57.583 56.048 0.110 0.000 1.342 179 H CB 0.074 29.973 29.762 0.228 0.000 1.395 179 H HN 0.368 nan 8.280 nan 0.000 0.530 180 A N -0.643 122.255 122.820 0.130 0.000 2.119 180 A HA 0.228 4.545 4.320 -0.006 0.000 0.216 180 A C 1.947 179.626 177.584 0.158 0.000 1.152 180 A CA 0.900 53.028 52.037 0.152 0.000 0.708 180 A CB -0.637 18.295 19.000 -0.113 0.000 0.805 180 A HN 0.681 nan 8.150 nan 0.000 0.460 181 G N -1.266 107.566 108.800 0.054 0.000 2.137 181 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.237 181 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.237 181 G C 0.253 175.187 174.900 0.057 0.000 1.002 181 G CA 0.756 45.887 45.100 0.051 0.000 0.702 181 G HN 1.810 nan 8.290 nan 0.000 0.515 182 V N -3.286 116.641 119.914 0.022 0.000 3.141 182 V HA 0.864 4.981 4.120 -0.006 0.000 0.312 182 V C 0.215 176.336 176.094 0.046 0.000 1.157 182 V CA -0.840 61.483 62.300 0.039 0.000 1.041 182 V CB 1.857 33.679 31.823 -0.002 0.000 1.071 182 V HN 0.296 nan 8.190 nan 0.000 0.441 183 D N 1.175 121.650 120.400 0.124 0.000 2.399 183 D HA 0.357 4.994 4.640 -0.006 0.000 0.241 183 D C 1.467 177.749 176.300 -0.030 0.000 1.133 183 D CA 1.093 55.125 54.000 0.053 0.000 0.890 183 D CB 1.568 42.392 40.800 0.040 0.000 1.201 183 D HN 0.909 nan 8.370 nan 0.000 0.432 184 G N 1.552 110.330 108.800 -0.037 0.000 2.475 184 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.220 184 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.220 184 G C 1.401 176.216 174.900 -0.141 0.000 1.125 184 G CA 1.523 46.591 45.100 -0.053 0.000 0.755 184 G HN 0.680 nan 8.290 nan 0.000 0.565 185 T N -2.476 111.922 114.554 -0.259 0.000 3.007 185 T HA -0.072 4.274 4.350 -0.006 0.000 0.270 185 T C 1.777 176.268 174.700 -0.349 0.000 1.107 185 T CA 1.175 63.084 62.100 -0.318 0.000 1.118 185 T CB -0.385 68.252 68.868 -0.385 0.000 0.889 185 T HN 0.444 nan 8.240 nan 0.000 0.506 186 H N 1.232 120.250 119.070 -0.086 0.000 2.533 186 H HA 0.638 5.190 4.556 -0.006 0.000 0.271 186 H C 0.877 176.103 175.328 -0.171 0.000 1.000 186 H CA 0.040 56.016 56.048 -0.120 0.000 1.149 186 H CB -0.250 29.429 29.762 -0.138 0.000 1.375 186 H HN 0.557 nan 8.280 nan 0.000 0.582 187 A N 1.147 123.903 122.820 -0.107 0.000 2.305 187 A HA 0.380 4.697 4.320 -0.006 0.000 0.322 187 A C -0.558 176.937 177.584 -0.148 0.000 1.187 187 A CA -0.487 51.448 52.037 -0.170 0.000 0.825 187 A CB 1.328 20.199 19.000 -0.216 0.000 1.164 187 A HN 0.421 nan 8.150 nan 0.000 0.498 188 H N 0.992 119.889 119.070 -0.288 0.000 2.600 188 H HA 0.665 5.218 4.556 -0.005 0.000 0.357 188 H C -0.454 174.601 175.328 -0.455 0.000 1.106 188 H CA 0.243 56.095 56.048 -0.328 0.000 1.193 188 H CB 1.904 31.506 29.762 -0.267 0.000 1.594 188 H HN 1.100 nan 8.280 nan 0.000 0.526 189 G N 3.523 111.661 108.800 -1.103 0.000 2.564 189 G HA2 0.326 4.282 3.960 -0.006 0.000 0.300 189 G HA3 0.326 4.282 3.960 -0.006 0.000 0.300 189 G C -2.541 172.057 174.900 -0.503 0.000 1.538 189 G CA -0.656 43.967 45.100 -0.794 0.000 0.870 189 G HN 0.357 nan 8.290 nan 0.000 0.575 190 Y N 0.096 120.412 120.300 0.026 0.000 2.429 190 Y HA 0.635 5.182 4.550 -0.005 0.000 0.342 190 Y C 0.253 176.160 175.900 0.011 0.000 1.004 190 Y CA -1.266 56.841 58.100 0.012 0.000 1.075 190 Y CB 2.492 40.934 38.460 -0.030 0.000 1.214 190 Y HN 0.374 nan 8.280 nan 0.000 0.455 191 V N 5.359 125.355 119.914 0.136 0.000 2.370 191 V HA 0.443 4.560 4.120 -0.006 0.000 0.279 191 V C -0.158 175.930 176.094 -0.011 0.000 1.029 191 V CA -0.671 61.608 62.300 -0.034 0.000 0.870 191 V CB 0.856 32.640 31.823 -0.065 0.000 0.984 191 V HN 0.585 nan 8.190 nan 0.000 0.451 192 L N 4.090 125.290 121.223 -0.038 0.000 2.313 192 L HA 0.987 5.324 4.340 -0.006 0.000 0.268 192 L C 0.987 177.815 176.870 -0.070 0.000 1.010 192 L CA 0.071 54.876 54.840 -0.058 0.000 0.814 192 L CB 1.715 43.743 42.059 -0.051 0.000 1.304 192 L HN 0.852 nan 8.230 nan 0.000 0.441 193 G N 1.017 109.754 108.800 -0.105 0.000 2.503 193 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.235 193 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.235 193 G C -0.449 174.410 174.900 -0.068 0.000 1.179 193 G CA -0.098 44.933 45.100 -0.114 0.000 0.944 193 G HN 0.744 nan 8.290 nan 0.000 0.580 194 E N 0.638 120.811 120.200 -0.045 0.000 2.194 194 E HA 0.420 4.767 4.350 -0.006 0.000 0.284 194 E C 0.106 176.720 176.600 0.022 0.000 1.035 194 E CA -0.574 55.819 56.400 -0.012 0.000 0.836 194 E CB 0.320 30.006 29.700 -0.024 0.000 1.070 194 E HN 0.644 nan 8.360 nan 0.000 0.401 195 H N 4.007 123.051 119.070 -0.044 0.000 3.145 195 H HA 0.252 4.804 4.556 -0.007 0.000 0.288 195 H C 0.265 175.576 175.328 -0.028 0.000 0.969 195 H CA 1.849 57.877 56.048 -0.033 0.000 1.444 195 H CB -0.047 29.701 29.762 -0.023 0.000 1.500 195 H HN 0.763 nan 8.280 nan 0.000 0.552 196 G N 3.981 112.562 108.800 -0.365 0.000 2.270 196 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.268 196 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.268 196 G C 0.371 175.174 174.900 -0.161 0.000 1.312 196 G CA -0.086 44.823 45.100 -0.319 0.000 1.050 196 G HN 0.513 nan 8.290 nan 0.000 0.474 197 D N 0.460 120.788 120.400 -0.119 0.000 2.221 197 D HA -0.112 4.525 4.640 -0.006 0.000 0.204 197 D C 2.332 178.597 176.300 -0.060 0.000 0.982 197 D CA 1.891 55.845 54.000 -0.077 0.000 0.857 197 D CB -0.094 40.670 40.800 -0.060 0.000 0.934 197 D HN 0.573 nan 8.370 nan 0.000 0.475 198 S N 0.286 115.950 115.700 -0.059 0.000 2.614 198 S HA 0.040 4.506 4.470 -0.006 0.000 0.230 198 S C 0.465 175.040 174.600 -0.041 0.000 0.952 198 S CA -0.665 57.510 58.200 -0.041 0.000 0.949 198 S CB -0.156 63.024 63.200 -0.033 0.000 0.786 198 S HN 0.300 nan 8.310 nan 0.000 0.478 199 E N 0.779 120.949 120.200 -0.051 0.000 2.319 199 E HA 0.487 4.833 4.350 -0.006 0.000 0.268 199 E C -1.097 175.466 176.600 -0.061 0.000 1.050 199 E CA -0.961 55.408 56.400 -0.051 0.000 0.878 199 E CB 1.313 30.986 29.700 -0.044 0.000 1.066 199 E HN 0.052 nan 8.360 nan 0.000 0.406 200 V N 3.851 123.727 119.914 -0.064 0.000 2.370 200 V HA 0.180 4.296 4.120 -0.006 0.000 0.283 200 V C 0.150 176.163 176.094 -0.136 0.000 1.023 200 V CA -0.735 61.527 62.300 -0.063 0.000 0.857 200 V CB 0.912 32.723 31.823 -0.020 0.000 0.985 200 V HN 0.601 nan 8.190 nan 0.000 0.443 201 L N 4.391 125.475 121.223 -0.231 0.000 2.361 201 L HA 0.395 4.732 4.340 -0.006 0.000 0.278 201 L C 1.075 177.772 176.870 -0.287 0.000 1.113 201 L CA -0.189 54.321 54.840 -0.550 0.000 0.849 201 L CB 1.007 42.470 42.059 -0.994 0.000 1.155 201 L HN 0.765 nan 8.230 nan 0.000 0.452 202 A N 3.747 126.476 122.820 -0.151 0.000 3.077 202 A HA 0.038 4.355 4.320 -0.006 0.000 0.255 202 A C 0.866 178.563 177.584 0.188 0.000 1.728 202 A CA -0.393 51.697 52.037 0.088 0.000 1.383 202 A CB -0.761 18.351 19.000 0.186 0.000 1.097 202 A HN 0.958 nan 8.150 nan 0.000 0.634 203 W N 0.590 122.009 121.300 0.198 0.000 2.336 203 W HA -0.304 4.352 4.660 -0.006 0.000 0.277 203 W C 2.495 179.152 176.519 0.230 0.000 1.211 203 W CA 1.581 59.099 57.345 0.289 0.000 1.187 203 W CB -0.021 29.565 29.460 0.210 0.000 1.132 203 W HN 0.744 nan 8.180 nan 0.000 0.562 204 S N -1.047 114.883 115.700 0.384 0.000 2.447 204 S HA -0.132 4.334 4.470 -0.006 0.000 0.233 204 S C 1.594 176.331 174.600 0.229 0.000 1.006 204 S CA 1.167 59.531 58.200 0.274 0.000 0.957 204 S CB -0.630 62.696 63.200 0.209 0.000 0.773 204 S HN 0.189 nan 8.310 nan 0.000 0.507 205 S N 0.325 116.162 115.700 0.229 0.000 2.629 205 S HA 0.657 5.123 4.470 -0.006 0.000 0.236 205 S C 0.508 175.207 174.600 0.164 0.000 1.010 205 S CA -0.104 58.208 58.200 0.187 0.000 0.981 205 S CB -0.039 63.290 63.200 0.216 0.000 0.919 205 S HN 0.690 nan 8.310 nan 0.000 0.514 206 A N 1.836 124.757 122.820 0.169 0.000 2.511 206 A HA 0.655 4.972 4.320 -0.006 0.000 0.242 206 A C -0.230 177.370 177.584 0.026 0.000 1.069 206 A CA 0.141 52.201 52.037 0.039 0.000 0.763 206 A CB -0.064 18.992 19.000 0.092 0.000 1.001 206 A HN 0.624 nan 8.150 nan 0.000 0.498 207 M N 2.607 122.173 119.600 -0.057 0.000 2.378 207 M HA 0.465 4.941 4.480 -0.006 0.000 0.289 207 M C -0.308 175.901 176.300 -0.152 0.000 1.136 207 M CA -0.072 55.190 55.300 -0.064 0.000 0.917 207 M CB 2.390 34.970 32.600 -0.033 0.000 1.669 207 M HN 0.303 nan 8.290 nan 0.000 0.461 208 V N 2.705 122.495 119.914 -0.206 0.000 3.408 208 V HA 0.248 4.365 4.120 -0.006 0.000 0.263 208 V C -1.892 174.012 176.094 -0.316 0.000 1.503 208 V CA -0.069 62.016 62.300 -0.359 0.000 1.046 208 V CB -0.104 31.305 31.823 -0.691 0.000 0.851 208 V HN 0.652 nan 8.190 nan 0.000 0.435 209 P HA 0.017 nan 4.420 nan 0.000 0.316 209 P C 1.374 178.649 177.300 -0.041 0.000 1.413 209 P CA 1.414 64.521 63.100 0.011 0.000 0.828 209 P CB -0.074 31.651 31.700 0.041 0.000 1.787 210 A N -1.181 121.363 122.820 -0.459 0.000 3.405 210 A HA -0.389 3.927 4.320 -0.006 0.000 0.235 210 A C 1.793 179.276 177.584 -0.169 0.000 1.099 210 A CA 2.823 54.597 52.037 -0.437 0.000 1.096 210 A CB -2.604 16.405 19.000 0.017 0.000 1.338 210 A HN 0.554 nan 8.150 nan 0.000 0.641 211 D N -2.073 118.284 120.400 -0.072 0.000 2.219 211 D HA 0.024 4.660 4.640 -0.006 0.000 0.205 211 D C 1.419 177.704 176.300 -0.023 0.000 0.970 211 D CA 1.270 55.256 54.000 -0.025 0.000 0.851 211 D CB -0.376 40.427 40.800 0.004 0.000 0.943 211 D HN 0.688 nan 8.370 nan 0.000 0.488 212 F N 1.051 120.902 119.950 -0.164 0.000 2.128 212 F HA -0.117 4.406 4.527 -0.005 0.000 0.295 212 F C 2.091 177.808 175.800 -0.137 0.000 1.100 212 F CA 0.944 58.857 58.000 -0.145 0.000 1.260 212 F CB -0.017 38.886 39.000 -0.162 0.000 1.009 212 F HN -0.218 nan 8.300 nan 0.000 0.476 213 M N 0.238 119.816 119.600 -0.037 0.000 2.213 213 M HA -0.214 4.263 4.480 -0.006 0.000 0.263 213 M C 2.184 178.437 176.300 -0.078 0.000 1.062 213 M CA 1.460 56.733 55.300 -0.044 0.000 1.105 213 M CB -1.675 30.917 32.600 -0.014 0.000 1.385 213 M HN 0.407 nan 8.290 nan 0.000 0.417 214 Q N 0.226 119.977 119.800 -0.081 0.000 2.079 214 Q HA -0.070 4.266 4.340 -0.006 0.000 0.200 214 Q C 2.059 177.992 176.000 -0.111 0.000 0.974 214 Q CA 1.747 57.517 55.803 -0.055 0.000 0.840 214 Q CB 0.010 28.733 28.738 -0.027 0.000 0.898 214 Q HN 0.468 nan 8.270 nan 0.000 0.430 215 A N 0.263 122.971 122.820 -0.186 0.000 1.969 215 A HA -0.124 4.193 4.320 -0.006 0.000 0.218 215 A C 1.909 179.326 177.584 -0.278 0.000 1.169 215 A CA 1.071 52.976 52.037 -0.220 0.000 0.635 215 A CB -0.200 18.649 19.000 -0.252 0.000 0.810 215 A HN 0.371 nan 8.150 nan 0.000 0.445 216 Q N -1.073 118.487 119.800 -0.399 0.000 2.425 216 Q HA -0.009 4.328 4.340 -0.006 0.000 0.204 216 Q C 0.099 175.993 176.000 -0.177 0.000 0.933 216 Q CA 0.552 56.139 55.803 -0.359 0.000 0.939 216 Q CB -0.087 28.323 28.738 -0.545 0.000 1.044 216 Q HN 0.723 nan 8.270 nan 0.000 0.513 217 N N -0.016 118.609 118.700 -0.126 0.000 2.783 217 N HA -0.175 4.561 4.740 -0.006 0.000 0.247 217 N C -1.492 174.007 175.510 -0.019 0.000 1.089 217 N CA 0.312 53.330 53.050 -0.054 0.000 0.690 217 N CB -1.380 37.077 38.487 -0.051 0.000 0.991 217 N HN 0.182 nan 8.380 nan 0.000 0.552 218 L N 0.413 121.639 121.223 0.006 0.000 2.334 218 L HA 0.633 4.970 4.340 -0.006 0.000 0.276 218 L C -1.713 175.272 176.870 0.193 0.000 1.014 218 L CA -1.966 52.915 54.840 0.068 0.000 0.815 218 L CB 1.594 43.685 42.059 0.053 0.000 1.268 218 L HN 0.009 nan 8.230 nan 0.000 0.428 219 P HA -0.086 nan 4.420 nan 0.000 0.267 219 P C -1.256 176.342 177.300 0.495 0.000 1.209 219 P CA 0.063 63.339 63.100 0.293 0.000 0.763 219 P CB 0.511 32.348 31.700 0.227 0.000 0.816 220 W N 5.333 126.686 121.300 0.089 0.000 2.756 220 W HA 0.273 4.929 4.660 -0.006 0.000 0.333 220 W C -1.239 175.267 176.519 -0.022 0.000 1.025 220 W CA -0.593 56.772 57.345 0.034 0.000 1.246 220 W CB 1.982 31.474 29.460 0.054 0.000 1.358 220 W HN 0.501 nan 8.180 nan 0.000 0.444 221 N N 1.513 119.953 118.700 -0.434 0.000 2.815 221 N HA 0.092 4.828 4.740 -0.006 0.000 0.253 221 N C -0.020 175.211 175.510 -0.465 0.000 1.202 221 N CA -0.627 52.222 53.050 -0.334 0.000 0.925 221 N CB 1.113 39.510 38.487 -0.149 0.000 1.622 221 N HN 0.373 nan 8.380 nan 0.000 0.497 222 E N -0.157 119.818 120.200 -0.375 0.000 2.271 222 E HA -0.361 3.985 4.350 -0.006 0.000 0.209 222 E C 0.738 177.136 176.600 -0.336 0.000 1.046 222 E CA 2.148 58.326 56.400 -0.370 0.000 0.840 222 E CB -0.104 29.453 29.700 -0.237 0.000 0.738 222 E HN 0.599 nan 8.360 nan 0.000 0.470 223 Q N -0.268 119.372 119.800 -0.266 0.000 2.046 223 Q HA -0.092 4.245 4.340 -0.006 0.000 0.200 223 Q C 2.293 178.146 176.000 -0.245 0.000 0.975 223 Q CA 1.111 56.791 55.803 -0.204 0.000 0.836 223 Q CB -0.170 28.488 28.738 -0.133 0.000 0.896 223 Q HN 0.147 nan 8.270 nan 0.000 0.428 224 V N 0.833 120.542 119.914 -0.340 0.000 2.332 224 V HA -0.314 3.803 4.120 -0.006 0.000 0.248 224 V C 2.116 177.938 176.094 -0.454 0.000 1.055 224 V CA 2.103 64.159 62.300 -0.407 0.000 1.038 224 V CB -0.455 31.026 31.823 -0.571 0.000 0.651 224 V HN 0.302 nan 8.190 nan 0.000 0.450 225 R N 0.219 120.307 120.500 -0.687 0.000 2.081 225 R HA -0.084 4.252 4.340 -0.006 0.000 0.235 225 R C 2.463 178.658 176.300 -0.174 0.000 1.131 225 R CA 1.432 57.166 56.100 -0.610 0.000 0.960 225 R CB -0.695 28.870 30.300 -1.224 0.000 0.856 225 R HN 0.522 nan 8.270 nan 0.000 0.436 226 A N 1.575 124.264 122.820 -0.218 0.000 1.940 226 A HA -0.257 4.059 4.320 -0.006 0.000 0.219 226 A C 2.060 179.631 177.584 -0.023 0.000 1.176 226 A CA 1.812 53.795 52.037 -0.091 0.000 0.631 226 A CB -0.335 18.596 19.000 -0.115 0.000 0.814 226 A HN 0.116 nan 8.150 nan 0.000 0.446 227 K N 0.292 120.666 120.400 -0.043 0.000 2.001 227 K HA -0.018 4.299 4.320 -0.006 0.000 0.208 227 K C 1.609 178.249 176.600 0.067 0.000 1.048 227 K CA 1.706 57.994 56.287 0.003 0.000 0.932 227 K CB -0.655 31.836 32.500 -0.015 0.000 0.715 227 K HN 0.458 nan 8.250 nan 0.000 0.437 228 I N 1.290 121.932 120.570 0.119 0.000 2.151 228 I HA -0.336 3.831 4.170 -0.006 0.000 0.243 228 I C 2.332 178.583 176.117 0.224 0.000 1.080 228 I CA 1.825 63.267 61.300 0.237 0.000 1.339 228 I CB -0.466 37.804 38.000 0.451 0.000 1.039 228 I HN 0.408 nan 8.210 nan 0.000 0.409 229 D N 0.656 121.204 120.400 0.248 0.000 2.126 229 D HA -0.291 4.346 4.640 -0.006 0.000 0.190 229 D C 2.022 178.362 176.300 0.066 0.000 1.001 229 D CA 1.961 56.052 54.000 0.152 0.000 0.841 229 D CB -0.051 40.845 40.800 0.161 0.000 0.949 229 D HN 0.453 nan 8.370 nan 0.000 0.446 230 E N -0.294 119.941 120.200 0.058 0.000 2.023 230 E HA -0.175 4.171 4.350 -0.006 0.000 0.196 230 E C 2.180 178.804 176.600 0.041 0.000 1.003 230 E CA 1.633 58.053 56.400 0.033 0.000 0.809 230 E CB -0.527 29.188 29.700 0.025 0.000 0.755 230 E HN 0.304 nan 8.360 nan 0.000 0.449 231 G N -0.180 108.659 108.800 0.065 0.000 2.440 231 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.218 231 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.218 231 G C 1.640 176.587 174.900 0.079 0.000 1.154 231 G CA 1.453 46.599 45.100 0.076 0.000 0.767 231 G HN 0.320 nan 8.290 nan 0.000 0.552 232 T N 1.099 115.705 114.554 0.088 0.000 2.580 232 T HA -0.179 4.167 4.350 -0.006 0.000 0.265 232 T C 2.158 176.875 174.700 0.027 0.000 1.063 232 T CA 1.677 63.818 62.100 0.068 0.000 1.170 232 T CB -0.190 68.681 68.868 0.005 0.000 0.863 232 T HN 0.561 nan 8.240 nan 0.000 0.418 233 R N 1.866 122.365 120.500 -0.002 0.000 2.363 233 R HA 0.190 4.526 4.340 -0.006 0.000 0.236 233 R C 0.382 176.673 176.300 -0.015 0.000 0.966 233 R CA -0.080 56.008 56.100 -0.019 0.000 1.100 233 R CB -0.826 29.448 30.300 -0.044 0.000 1.125 233 R HN 0.415 nan 8.270 nan 0.000 0.514 247 Y N 3.932 124.018 120.300 -0.357 0.000 2.698 247 Y HA 0.341 4.887 4.550 -0.007 0.000 0.261 247 Y C 0.655 176.434 175.900 -0.202 0.000 1.104 247 Y CA -0.671 57.298 58.100 -0.219 0.000 1.145 247 Y CB 0.006 38.386 38.460 -0.134 0.000 1.191 247 Y HN 0.637 nan 8.280 nan 0.000 0.564 248 Y N -0.278 120.093 120.300 0.118 0.000 2.243 248 Y HA 0.043 4.591 4.550 -0.004 0.000 0.293 248 Y C 2.387 178.328 175.900 0.068 0.000 1.124 248 Y CA 1.250 59.412 58.100 0.104 0.000 1.159 248 Y CB -0.726 37.777 38.460 0.072 0.000 1.008 248 Y HN 0.289 nan 8.280 nan 0.000 0.527 249 G N -0.000 108.907 108.800 0.180 0.000 2.421 249 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.216 249 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.216 249 G C 1.674 176.622 174.900 0.080 0.000 1.171 249 G CA 1.123 46.281 45.100 0.096 0.000 0.775 249 G HN 0.327 nan 8.290 nan 0.000 0.543 250 I N 1.944 122.568 120.570 0.090 0.000 2.315 250 I HA 0.070 4.237 4.170 -0.006 0.000 0.248 250 I C 2.706 178.872 176.117 0.081 0.000 1.117 250 I CA 1.261 62.609 61.300 0.080 0.000 1.404 250 I CB -0.808 37.259 38.000 0.112 0.000 1.071 250 I HN 0.095 nan 8.210 nan 0.000 0.419 251 G N 0.109 108.978 108.800 0.116 0.000 2.459 251 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.217 251 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.217 251 G C 1.754 176.704 174.900 0.083 0.000 1.183 251 G CA 0.901 46.068 45.100 0.113 0.000 0.776 251 G HN 0.580 nan 8.290 nan 0.000 0.552 252 A N 0.983 123.855 122.820 0.087 0.000 1.933 252 A HA 0.293 4.610 4.320 -0.006 0.000 0.218 252 A C 2.792 180.388 177.584 0.020 0.000 1.175 252 A CA 2.233 54.298 52.037 0.046 0.000 0.628 252 A CB -0.692 18.333 19.000 0.041 0.000 0.814 252 A HN 0.798 nan 8.150 nan 0.000 0.444 253 A N -0.665 122.169 122.820 0.023 0.000 1.898 253 A HA 0.035 4.352 4.320 -0.006 0.000 0.216 253 A C 1.967 179.551 177.584 -0.001 0.000 1.181 253 A CA 1.566 53.607 52.037 0.006 0.000 0.620 253 A CB -0.499 18.505 19.000 0.006 0.000 0.819 253 A HN 0.376 nan 8.150 nan 0.000 0.442 254 L N -0.299 120.927 121.223 0.006 0.000 2.079 254 L HA -0.138 4.199 4.340 -0.006 0.000 0.210 254 L C 2.931 179.796 176.870 -0.008 0.000 1.081 254 L CA 1.876 56.714 54.840 -0.003 0.000 0.752 254 L CB -1.219 40.843 42.059 0.005 0.000 0.896 254 L HN 0.418 nan 8.230 nan 0.000 0.433 255 A N -1.174 121.645 122.820 -0.003 0.000 1.969 255 A HA -0.198 4.118 4.320 -0.006 0.000 0.218 255 A C 2.668 180.238 177.584 -0.022 0.000 1.169 255 A CA 1.605 53.633 52.037 -0.014 0.000 0.635 255 A CB -0.516 18.476 19.000 -0.013 0.000 0.810 255 A HN 0.282 nan 8.150 nan 0.000 0.445 256 R N -0.310 120.179 120.500 -0.018 0.000 2.115 256 R HA 0.082 4.418 4.340 -0.006 0.000 0.226 256 R C 1.936 178.224 176.300 -0.020 0.000 1.100 256 R CA 1.309 57.397 56.100 -0.021 0.000 0.980 256 R CB -1.061 29.229 30.300 -0.017 0.000 0.875 256 R HN 0.706 nan 8.270 nan 0.000 0.445 257 I N 0.087 120.646 120.570 -0.019 0.000 2.252 257 I HA -0.168 3.999 4.170 -0.006 0.000 0.245 257 I C 2.496 178.600 176.117 -0.022 0.000 1.102 257 I CA 1.959 63.247 61.300 -0.020 0.000 1.385 257 I CB -0.505 37.482 38.000 -0.022 0.000 1.064 257 I HN 0.294 nan 8.210 nan 0.000 0.414 258 T N 0.202 114.741 114.554 -0.025 0.000 2.759 258 T HA -0.196 4.151 4.350 -0.006 0.000 0.269 258 T C 1.720 176.402 174.700 -0.030 0.000 1.042 258 T CA 1.450 63.533 62.100 -0.028 0.000 1.140 258 T CB -0.257 68.592 68.868 -0.031 0.000 0.864 258 T HN 0.408 nan 8.240 nan 0.000 0.455 259 E N 0.820 121.001 120.200 -0.032 0.000 2.152 259 E HA 0.049 4.396 4.350 -0.006 0.000 0.192 259 E C 2.469 179.052 176.600 -0.027 0.000 0.983 259 E CA 0.736 57.114 56.400 -0.036 0.000 0.818 259 E CB -0.163 29.512 29.700 -0.041 0.000 0.758 259 E HN 0.472 nan 8.360 nan 0.000 0.467 260 A N 0.744 123.550 122.820 -0.022 0.000 1.930 260 A HA -0.133 4.183 4.320 -0.006 0.000 0.217 260 A C 2.424 179.998 177.584 -0.016 0.000 1.175 260 A CA 1.062 53.089 52.037 -0.017 0.000 0.627 260 A CB -0.488 18.503 19.000 -0.015 0.000 0.815 260 A HN 0.108 nan 8.150 nan 0.000 0.443 261 V N 0.181 120.084 119.914 -0.018 0.000 2.244 261 V HA -0.231 3.886 4.120 -0.006 0.000 0.244 261 V C 2.536 178.620 176.094 -0.017 0.000 1.042 261 V CA 1.842 64.132 62.300 -0.017 0.000 1.006 261 V CB -0.897 30.914 31.823 -0.019 0.000 0.641 261 V HN 0.563 nan 8.190 nan 0.000 0.446 262 L N -0.348 120.862 121.223 -0.021 0.000 2.079 262 L HA -0.181 4.156 4.340 -0.006 0.000 0.210 262 L C 2.364 179.223 176.870 -0.018 0.000 1.081 262 L CA 1.683 56.510 54.840 -0.021 0.000 0.752 262 L CB -0.440 41.602 42.059 -0.029 0.000 0.896 262 L HN 0.299 nan 8.230 nan 0.000 0.433 263 R N -0.765 119.724 120.500 -0.019 0.000 2.468 263 R HA 0.039 4.375 4.340 -0.006 0.000 0.280 263 R C -0.149 176.146 176.300 -0.009 0.000 0.963 263 R CA -0.176 55.916 56.100 -0.014 0.000 1.083 263 R CB 0.101 30.390 30.300 -0.018 0.000 1.200 263 R HN 0.055 nan 8.270 nan 0.000 0.541 264 D N 1.645 122.039 120.400 -0.009 0.000 2.802 264 D HA -0.208 4.428 4.640 -0.006 0.000 0.229 264 D C 0.479 176.777 176.300 -0.004 0.000 1.203 264 D CA 0.610 54.607 54.000 -0.006 0.000 0.712 264 D CB -0.364 40.434 40.800 -0.003 0.000 0.973 264 D HN 0.278 nan 8.370 nan 0.000 0.407 265 R N 0.736 121.233 120.500 -0.005 0.000 2.254 265 R HA 0.091 4.427 4.340 -0.006 0.000 0.195 265 R C 0.556 176.856 176.300 0.000 0.000 0.957 265 R CA 0.060 56.158 56.100 -0.003 0.000 1.024 265 R CB 0.310 30.607 30.300 -0.006 0.000 0.952 265 R HN 0.168 nan 8.270 nan 0.000 0.484 266 R N -0.814 119.686 120.500 0.000 0.000 3.261 266 R HA -0.144 4.193 4.340 -0.006 0.000 0.257 266 R C -0.959 175.346 176.300 0.007 0.000 1.014 266 R CA 0.817 56.919 56.100 0.003 0.000 0.681 266 R CB -2.791 27.513 30.300 0.006 0.000 1.155 266 R HN 0.259 nan 8.270 nan 0.000 0.424 267 A N 0.020 122.843 122.820 0.004 0.000 2.327 267 A HA 0.583 4.899 4.320 -0.006 0.000 0.283 267 A C 0.575 178.168 177.584 0.014 0.000 1.127 267 A CA -0.473 51.571 52.037 0.010 0.000 0.810 267 A CB 1.160 20.162 19.000 0.004 0.000 1.066 267 A HN 0.124 nan 8.150 nan 0.000 0.492 268 V N 3.885 123.820 119.914 0.035 0.000 2.353 268 V HA 0.343 4.459 4.120 -0.006 0.000 0.264 268 V C -0.180 175.941 176.094 0.046 0.000 1.049 268 V CA 0.246 62.573 62.300 0.046 0.000 0.896 268 V CB -0.210 31.678 31.823 0.108 0.000 1.025 268 V HN 0.666 nan 8.190 nan 0.000 0.475 269 L N 4.064 125.286 121.223 -0.002 0.000 2.381 269 L HA 0.512 4.848 4.340 -0.006 0.000 0.268 269 L C 0.580 177.415 176.870 -0.059 0.000 0.997 269 L CA -0.652 54.182 54.840 -0.009 0.000 0.818 269 L CB 2.620 44.670 42.059 -0.016 0.000 1.310 269 L HN 0.633 nan 8.230 nan 0.000 0.416 270 T N -0.232 114.291 114.554 -0.051 0.000 4.098 270 T HA 0.331 4.677 4.350 -0.006 0.000 0.291 270 T C 0.070 174.722 174.700 -0.079 0.000 1.440 270 T CA -0.655 61.386 62.100 -0.099 0.000 1.164 270 T CB -0.837 67.993 68.868 -0.064 0.000 1.313 270 T HN 0.314 nan 8.240 nan 0.000 0.951 271 V N -0.281 119.585 119.914 -0.080 0.000 2.904 271 V HA 0.640 4.757 4.120 -0.006 0.000 0.305 271 V C 0.595 176.645 176.094 -0.073 0.000 1.067 271 V CA -1.093 61.166 62.300 -0.068 0.000 1.044 271 V CB 1.321 33.112 31.823 -0.054 0.000 1.050 271 V HN 0.537 nan 8.190 nan 0.000 0.475 272 S N 1.888 117.552 115.700 -0.061 0.000 2.513 272 S HA 0.752 5.219 4.470 -0.006 0.000 0.276 272 S C -0.119 174.459 174.600 -0.036 0.000 1.254 272 S CA 0.272 58.441 58.200 -0.052 0.000 1.053 272 S CB 0.105 63.281 63.200 -0.040 0.000 0.958 272 S HN 1.789 nan 8.310 nan 0.000 0.491 273 A N 5.768 128.567 122.820 -0.036 0.000 2.606 273 A HA 0.771 5.088 4.320 -0.006 0.000 0.293 273 A C -3.142 174.440 177.584 -0.004 0.000 1.082 273 A CA -1.758 50.269 52.037 -0.016 0.000 0.685 273 A CB 0.989 19.977 19.000 -0.019 0.000 1.284 273 A HN 0.574 nan 8.150 nan 0.000 0.408 274 P HA 0.163 nan 4.420 nan 0.000 0.260 274 P C -0.493 176.837 177.300 0.050 0.000 1.185 274 P CA 0.899 64.018 63.100 0.031 0.000 0.763 274 P CB 0.321 32.040 31.700 0.032 0.000 0.776 275 T N 6.557 121.160 114.554 0.081 0.000 2.809 275 T HA 0.300 4.647 4.350 -0.006 0.000 0.296 275 T C -1.667 173.160 174.700 0.212 0.000 1.015 275 T CA -1.407 60.787 62.100 0.157 0.000 0.954 275 T CB 1.416 70.387 68.868 0.172 0.000 0.950 275 T HN 0.274 nan 8.240 nan 0.000 0.450 276 P HA 0.019 nan 4.420 nan 0.000 0.245 276 P C 0.695 178.028 177.300 0.054 0.000 1.212 276 P CA 0.470 63.626 63.100 0.093 0.000 0.774 276 P CB 0.313 32.051 31.700 0.064 0.000 0.999 277 E N -1.033 119.212 120.200 0.075 0.000 2.465 277 E HA 0.062 4.409 4.350 -0.006 0.000 0.195 277 E C -0.659 175.653 176.600 -0.480 0.000 1.028 277 E CA -0.401 55.890 56.400 -0.182 0.000 0.899 277 E CB 0.071 29.620 29.700 -0.252 0.000 1.032 277 E HN 0.137 nan 8.360 nan 0.000 0.468 286 S N 0.725 116.434 115.700 0.014 0.000 2.489 286 S HA 0.828 5.295 4.470 -0.006 0.000 0.277 286 S C -0.724 173.857 174.600 -0.032 0.000 1.230 286 S CA -0.243 57.955 58.200 -0.003 0.000 1.053 286 S CB 0.293 63.492 63.200 -0.001 0.000 0.955 286 S HN 1.009 nan 8.310 nan 0.000 0.488 287 L N 3.510 124.698 121.223 -0.060 0.000 2.376 287 L HA 0.570 4.906 4.340 -0.006 0.000 0.258 287 L C -0.570 176.235 176.870 -0.108 0.000 1.013 287 L CA -0.212 54.561 54.840 -0.113 0.000 0.822 287 L CB 2.395 44.322 42.059 -0.220 0.000 1.388 287 L HN 0.550 nan 8.230 nan 0.000 0.413 288 S N 2.725 118.357 115.700 -0.114 0.000 2.411 288 S HA 0.714 5.180 4.470 -0.006 0.000 0.294 288 S C -0.575 173.931 174.600 -0.158 0.000 1.115 288 S CA -0.336 57.796 58.200 -0.113 0.000 1.071 288 S CB -0.066 63.087 63.200 -0.078 0.000 0.967 288 S HN 0.358 nan 8.310 nan 0.000 0.488 289 L N 4.394 125.507 121.223 -0.184 0.000 2.301 289 L HA 0.599 4.935 4.340 -0.006 0.000 0.264 289 L C -2.323 174.372 176.870 -0.291 0.000 1.016 289 L CA -2.940 51.752 54.840 -0.246 0.000 0.821 289 L CB 1.846 43.743 42.059 -0.270 0.000 1.346 289 L HN 0.304 nan 8.230 nan 0.000 0.429 290 P HA 0.156 nan 4.420 nan 0.000 0.271 290 P C -1.349 175.795 177.300 -0.261 0.000 1.226 290 P CA 0.025 62.856 63.100 -0.448 0.000 0.765 290 P CB 0.408 31.590 31.700 -0.863 0.000 0.835 291 R N 1.920 122.322 120.500 -0.164 0.000 2.621 291 R HA 0.443 4.780 4.340 -0.006 0.000 0.284 291 R C -0.753 175.511 176.300 -0.060 0.000 0.998 291 R CA -1.257 54.777 56.100 -0.110 0.000 0.895 291 R CB 1.999 32.240 30.300 -0.099 0.000 1.195 291 R HN 0.194 nan 8.270 nan 0.000 0.450 292 V N 3.510 123.400 119.914 -0.039 0.000 2.479 292 V HA 0.120 4.236 4.120 -0.006 0.000 0.281 292 V C 0.132 176.216 176.094 -0.017 0.000 1.031 292 V CA -0.081 62.209 62.300 -0.017 0.000 1.038 292 V CB 1.078 32.898 31.823 -0.007 0.000 0.981 292 V HN 0.421 nan 8.190 nan 0.000 0.478 293 V N 4.742 124.648 119.914 -0.013 0.000 2.495 293 V HA 0.928 5.044 4.120 -0.006 0.000 0.298 293 V C 0.583 176.671 176.094 -0.010 0.000 1.031 293 V CA 0.243 62.535 62.300 -0.014 0.000 0.871 293 V CB 1.488 33.300 31.823 -0.018 0.000 0.988 293 V HN 1.005 nan 8.190 nan 0.000 0.432 294 G N 2.730 111.524 108.800 -0.009 0.000 3.085 294 G HA2 0.343 4.300 3.960 -0.006 0.000 0.264 294 G HA3 0.343 4.300 3.960 -0.006 0.000 0.264 294 G C 0.278 175.173 174.900 -0.009 0.000 1.206 294 G CA -0.395 44.701 45.100 -0.007 0.000 0.809 294 G HN 0.383 nan 8.290 nan 0.000 0.592 295 R N -0.481 120.015 120.500 -0.007 0.000 2.115 295 R HA 0.026 4.363 4.340 -0.006 0.000 0.226 295 R C 1.446 177.742 176.300 -0.007 0.000 1.100 295 R CA 0.917 57.012 56.100 -0.007 0.000 0.980 295 R CB -0.009 30.288 30.300 -0.005 0.000 0.875 295 R HN 0.362 nan 8.270 nan 0.000 0.445 296 Q N -0.002 119.795 119.800 -0.005 0.000 2.228 296 Q HA 0.170 4.507 4.340 -0.006 0.000 0.211 296 Q C 0.602 176.599 176.000 -0.005 0.000 0.890 296 Q CA 0.368 56.169 55.803 -0.004 0.000 0.953 296 Q CB 0.437 29.174 28.738 -0.002 0.000 1.053 296 Q HN 0.488 nan 8.270 nan 0.000 0.471 297 G N 0.126 108.921 108.800 -0.008 0.000 2.509 297 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.259 297 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.259 297 G C -0.269 174.624 174.900 -0.011 0.000 1.169 297 G CA -0.280 44.814 45.100 -0.010 0.000 0.953 297 G HN 0.173 nan 8.290 nan 0.000 0.563 298 V N 2.446 122.353 119.914 -0.012 0.000 2.446 298 V HA 0.410 4.527 4.120 -0.006 0.000 0.276 298 V C 1.289 177.377 176.094 -0.010 0.000 1.030 298 V CA 0.294 62.585 62.300 -0.016 0.000 1.033 298 V CB 0.082 31.893 31.823 -0.020 0.000 0.993 298 V HN 0.613 nan 8.190 nan 0.000 0.477 302 T N 1.621 116.144 114.554 -0.051 0.000 2.841 302 T HA 0.574 4.921 4.350 -0.006 0.000 0.285 302 T C -0.840 173.740 174.700 -0.201 0.000 0.991 302 T CA -0.550 61.451 62.100 -0.165 0.000 0.966 302 T CB 0.862 69.589 68.868 -0.235 0.000 0.962 302 T HN 0.570 nan 8.240 nan 0.000 0.438 303 L N 4.582 125.672 121.223 -0.223 0.000 2.272 303 L HA 0.334 4.671 4.340 -0.006 0.000 0.284 303 L C 0.326 177.092 176.870 -0.173 0.000 1.045 303 L CA -0.813 53.956 54.840 -0.118 0.000 0.842 303 L CB 0.209 42.230 42.059 -0.063 0.000 1.224 303 L HN 0.608 nan 8.230 nan 0.000 0.430 304 H N 4.554 123.632 119.070 0.012 0.000 2.944 304 H HA 0.186 4.738 4.556 -0.006 0.000 0.278 304 H C -1.884 173.474 175.328 0.050 0.000 1.083 304 H CA -1.493 54.575 56.048 0.033 0.000 1.479 304 H CB 0.416 30.216 29.762 0.063 0.000 1.486 304 H HN 0.402 nan 8.280 nan 0.000 0.493 305 P HA 0.152 nan 4.420 nan 0.000 0.275 305 P C -0.084 177.313 177.300 0.162 0.000 1.228 305 P CA -0.625 62.570 63.100 0.158 0.000 0.786 305 P CB 0.746 32.556 31.700 0.183 0.000 0.927 306 K N 3.438 123.928 120.400 0.151 0.000 2.338 306 K HA 0.343 4.659 4.320 -0.006 0.000 0.290 306 K C 0.076 176.756 176.600 0.134 0.000 1.069 306 K CA -0.281 56.083 56.287 0.127 0.000 0.941 306 K CB -0.807 nan 32.500 nan 0.000 1.023 306 K HN 0.469 nan 8.250 nan 0.000 0.477 307 L N 1.754 123.053 121.223 0.126 0.000 2.334 307 L HA 0.537 4.873 4.340 -0.006 0.000 0.270 307 L C 1.341 178.275 176.870 0.108 0.000 1.018 307 L CA -1.210 53.706 54.840 0.127 0.000 0.811 307 L CB 2.012 44.146 42.059 0.126 0.000 1.271 307 L HN 0.829 nan 8.230 nan 0.000 0.443 308 T N -1.987 112.633 114.554 0.110 0.000 2.856 308 T HA 0.099 4.445 4.350 -0.006 0.000 0.306 308 T C 1.353 176.102 174.700 0.080 0.000 1.062 308 T CA -0.075 62.080 62.100 0.092 0.000 1.083 308 T CB 1.201 70.127 68.868 0.096 0.000 0.984 308 T HN 0.748 nan 8.240 nan 0.000 0.542 309 G N 0.855 109.695 108.800 0.065 0.000 2.469 309 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.219 309 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.219 309 G C 1.155 176.090 174.900 0.058 0.000 1.150 309 G CA 0.806 45.940 45.100 0.056 0.000 0.763 309 G HN 0.801 nan 8.290 nan 0.000 0.561 310 D N 0.325 120.760 120.400 0.058 0.000 2.219 310 D HA -0.009 4.628 4.640 -0.006 0.000 0.205 310 D C 2.452 178.792 176.300 0.067 0.000 0.970 310 D CA 0.695 54.728 54.000 0.056 0.000 0.851 310 D CB -0.098 40.732 40.800 0.050 0.000 0.943 310 D HN 0.504 nan 8.370 nan 0.000 0.488 311 E N 0.261 120.510 120.200 0.082 0.000 2.028 311 E HA -0.183 4.164 4.350 -0.006 0.000 0.190 311 E C 1.958 178.609 176.600 0.086 0.000 0.984 311 E CA 0.661 57.115 56.400 0.091 0.000 0.800 311 E CB -0.046 29.722 29.700 0.112 0.000 0.758 311 E HN 0.073 nan 8.360 nan 0.000 0.448 312 Q N 1.259 121.116 119.800 0.094 0.000 2.291 312 Q HA -0.227 4.109 4.340 -0.006 0.000 0.206 312 Q C 2.001 178.060 176.000 0.099 0.000 0.976 312 Q CA 1.484 57.352 55.803 0.109 0.000 0.875 312 Q CB -0.019 28.782 28.738 0.105 0.000 0.927 312 Q HN 0.254 nan 8.270 nan 0.000 0.450 313 Q N 0.240 120.085 119.800 0.075 0.000 1.975 313 Q HA -0.264 4.072 4.340 -0.006 0.000 0.205 313 Q C 1.644 177.681 176.000 0.060 0.000 0.990 313 Q CA 2.146 57.985 55.803 0.061 0.000 0.845 313 Q CB -0.069 28.698 28.738 0.048 0.000 0.913 313 Q HN 0.355 nan 8.270 nan 0.000 0.420 314 K N 0.448 120.879 120.400 0.051 0.000 2.152 314 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 314 K C 2.202 178.826 176.600 0.040 0.000 1.048 314 K CA 1.173 57.483 56.287 0.038 0.000 0.933 314 K CB -0.220 32.297 32.500 0.028 0.000 0.721 314 K HN 0.282 nan 8.250 nan 0.000 0.447 315 L N 1.421 122.677 121.223 0.056 0.000 1.948 315 L HA -0.247 4.090 4.340 -0.006 0.000 0.212 315 L C 2.174 179.105 176.870 0.101 0.000 1.074 315 L CA 1.709 56.576 54.840 0.046 0.000 0.753 315 L CB -0.246 41.857 42.059 0.075 0.000 0.888 315 L HN 0.248 nan 8.230 nan 0.000 0.432 316 E N -0.681 119.642 120.200 0.205 0.000 2.130 316 E HA -0.345 4.002 4.350 -0.006 0.000 0.196 316 E C 2.004 178.685 176.600 0.135 0.000 0.998 316 E CA 1.522 58.069 56.400 0.244 0.000 0.806 316 E CB -0.134 29.664 29.700 0.164 0.000 0.738 316 E HN 0.508 nan 8.360 nan 0.000 0.459 317 Q N 0.508 120.359 119.800 0.085 0.000 2.002 317 Q HA -0.227 4.110 4.340 -0.006 0.000 0.204 317 Q C 2.330 178.356 176.000 0.045 0.000 0.988 317 Q CA 1.956 57.791 55.803 0.053 0.000 0.843 317 Q CB -0.207 28.552 28.738 0.036 0.000 0.908 317 Q HN 0.136 nan 8.270 nan 0.000 0.420 318 S N -0.511 115.209 115.700 0.032 0.000 2.383 318 S HA -0.192 4.275 4.470 -0.006 0.000 0.229 318 S C 1.898 176.510 174.600 0.021 0.000 1.030 318 S CA 1.161 59.367 58.200 0.011 0.000 1.002 318 S CB -0.491 62.700 63.200 -0.014 0.000 0.829 318 S HN 0.563 nan 8.310 nan 0.000 0.467 319 A N 0.949 123.801 122.820 0.053 0.000 1.884 319 A HA -0.072 4.245 4.320 -0.006 0.000 0.219 319 A C 2.354 179.984 177.584 0.076 0.000 1.197 319 A CA 2.219 54.313 52.037 0.095 0.000 0.637 319 A CB -1.776 17.395 19.000 0.285 0.000 0.827 319 A HN 0.639 nan 8.150 nan 0.000 0.450 320 G N -0.928 107.913 108.800 0.070 0.000 2.404 320 G HA2 -0.079 3.877 3.960 -0.006 0.000 0.215 320 G HA3 -0.079 3.877 3.960 -0.006 0.000 0.215 320 G C 1.385 176.301 174.900 0.027 0.000 1.174 320 G CA 1.092 46.219 45.100 0.045 0.000 0.780 320 G HN 0.421 nan 8.290 nan 0.000 0.537 321 V N 1.027 120.953 119.914 0.020 0.000 3.099 321 V HA -0.117 4.000 4.120 -0.006 0.000 0.269 321 V C 2.556 178.652 176.094 0.004 0.000 1.150 321 V CA 1.121 63.425 62.300 0.008 0.000 1.165 321 V CB -0.444 31.381 31.823 0.002 0.000 0.756 321 V HN 0.339 nan 8.190 nan 0.000 0.527 322 L N -1.207 120.022 121.223 0.010 0.000 2.200 322 L HA 0.066 4.402 4.340 -0.006 0.000 0.200 322 L C 2.506 179.381 176.870 0.008 0.000 1.072 322 L CA 0.500 55.343 54.840 0.006 0.000 0.787 322 L CB -0.495 41.569 42.059 0.008 0.000 0.957 322 L HN 0.058 nan 8.230 nan 0.000 0.459 323 R N 0.754 121.265 120.500 0.018 0.000 2.316 323 R HA -0.122 4.215 4.340 -0.006 0.000 0.257 323 R C 0.737 177.041 176.300 0.006 0.000 1.198 323 R CA 1.127 57.237 56.100 0.016 0.000 1.026 323 R CB -0.591 29.722 30.300 0.021 0.000 0.872 323 R HN 0.442 nan 8.270 nan 0.000 0.482 324 G N 0.000 108.801 108.800 0.002 0.000 5.446 324 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 324 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 324 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925