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 2ppb_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N -1.605 119.621 121.223 0.004 0.000 2.688 2 L HA 0.341 4.681 4.340 -0.000 0.000 0.216 2 L C 1.058 177.932 176.870 0.007 0.000 1.036 2 L CA -0.053 54.790 54.840 0.005 0.000 0.906 2 L CB -0.106 41.956 42.059 0.004 0.000 1.501 2 L HN 0.849 nan 8.230 nan 0.000 0.489 3 D N 0.173 120.577 120.400 0.006 0.000 2.188 3 D HA -0.071 4.569 4.640 -0.000 0.000 0.239 3 D C 1.953 178.260 176.300 0.010 0.000 1.059 3 D CA 1.506 55.511 54.000 0.008 0.000 0.931 3 D CB 0.399 41.203 40.800 0.007 0.000 1.011 3 D HN -0.030 nan 8.370 nan 0.000 0.424 4 S N -1.098 114.609 115.700 0.011 0.000 2.425 4 S HA -0.013 4.456 4.470 -0.000 0.000 0.225 4 S C 1.694 176.304 174.600 0.015 0.000 1.024 4 S CA 0.786 58.995 58.200 0.015 0.000 0.951 4 S CB 0.091 63.300 63.200 0.015 0.000 0.796 4 S HN 0.034 nan 8.310 nan 0.000 0.498 5 K N 1.139 121.545 120.400 0.011 0.000 2.116 5 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 5 K C 1.778 178.384 176.600 0.010 0.000 1.052 5 K CA 0.446 56.739 56.287 0.009 0.000 0.952 5 K CB -0.590 31.912 32.500 0.003 0.000 0.729 5 K HN 0.202 nan 8.250 nan 0.000 0.446 6 L N 1.429 122.658 121.223 0.010 0.000 2.083 6 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 6 L C 0.619 177.499 176.870 0.017 0.000 1.083 6 L CA 1.630 56.477 54.840 0.012 0.000 0.752 6 L CB -0.279 41.786 42.059 0.010 0.000 0.899 6 L HN -0.033 nan 8.230 nan 0.000 0.433 7 K N 0.764 121.175 120.400 0.018 0.000 2.146 7 K HA 0.282 4.602 4.320 -0.000 0.000 0.220 7 K C -0.607 176.010 176.600 0.029 0.000 1.227 7 K CA 0.140 56.441 56.287 0.023 0.000 1.185 7 K CB -0.474 32.039 32.500 0.021 0.000 1.333 7 K HN 0.363 nan 8.250 nan 0.000 0.242 8 A N 3.499 126.338 122.820 0.031 0.000 2.380 8 A HA 0.529 4.849 4.320 -0.000 0.000 0.315 8 A C -2.590 175.024 177.584 0.050 0.000 1.101 8 A CA -1.892 50.166 52.037 0.035 0.000 0.771 8 A CB 0.848 19.862 19.000 0.023 0.000 1.287 8 A HN 0.348 nan 8.150 nan 0.000 0.436 9 P HA 0.100 nan 4.420 nan 0.000 0.257 9 P C -0.536 176.831 177.300 0.112 0.000 1.189 9 P CA 0.393 63.546 63.100 0.089 0.000 0.780 9 P CB 0.258 32.012 31.700 0.090 0.000 0.772 10 V N 6.551 126.531 119.914 0.111 0.000 2.381 10 V HA 0.007 4.127 4.120 -0.000 0.000 0.257 10 V C 0.468 176.675 176.094 0.188 0.000 1.057 10 V CA -0.037 62.335 62.300 0.119 0.000 1.013 10 V CB -1.109 30.755 31.823 0.069 0.000 1.069 10 V HN 0.390 nan 8.190 nan 0.000 0.484 11 F N 5.973 125.943 119.950 0.032 0.000 2.466 11 F HA 0.387 4.914 4.527 -0.000 0.000 0.363 11 F C 0.933 176.764 175.800 0.051 0.000 1.109 11 F CA -0.406 57.626 58.000 0.054 0.000 1.161 11 F CB 0.565 39.599 39.000 0.056 0.000 1.117 11 F HN 0.566 nan 8.300 nan 0.000 0.539 12 T N 3.466 117.897 114.554 -0.204 0.000 2.823 12 T HA 0.788 5.138 4.350 -0.000 0.000 0.279 12 T C -0.811 173.632 174.700 -0.429 0.000 0.998 12 T CA -0.820 61.143 62.100 -0.229 0.000 0.994 12 T CB 1.555 70.338 68.868 -0.142 0.000 0.960 12 T HN 0.268 nan 8.240 nan 0.000 0.448 13 V N 2.957 122.641 119.914 -0.383 0.000 2.680 13 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 13 V C -0.149 175.661 176.094 -0.473 0.000 1.052 13 V CA -1.080 60.877 62.300 -0.573 0.000 0.908 13 V CB 2.023 33.593 31.823 -0.422 0.000 1.001 13 V HN 0.920 nan 8.190 nan 0.000 0.431 14 R N 1.589 121.715 120.500 -0.624 0.000 2.680 14 R HA 0.499 4.839 4.340 -0.000 0.000 0.278 14 R C -0.914 175.063 176.300 -0.537 0.000 1.582 14 R CA -0.249 55.571 56.100 -0.467 0.000 1.177 14 R CB 1.826 31.886 30.300 -0.400 0.000 1.232 14 R HN 0.732 nan 8.270 nan 0.000 0.528 15 T N 1.264 115.581 114.554 -0.396 0.000 2.812 15 T HA 0.184 4.534 4.350 -0.000 0.000 0.282 15 T C -1.090 173.513 174.700 -0.161 0.000 0.990 15 T CA -0.535 61.373 62.100 -0.320 0.000 0.960 15 T CB 1.421 70.131 68.868 -0.264 0.000 0.948 15 T HN 0.363 nan 8.240 nan 0.000 0.438 16 Q N 3.974 123.711 119.800 -0.106 0.000 2.325 16 Q HA 0.548 4.888 4.340 -0.000 0.000 0.262 16 Q C 0.512 176.536 176.000 0.039 0.000 0.968 16 Q CA 0.338 56.131 55.803 -0.017 0.000 0.877 16 Q CB 1.032 29.781 28.738 0.019 0.000 1.253 16 Q HN 1.195 nan 8.270 nan 0.000 0.448 17 G N 4.234 113.056 108.800 0.037 0.000 2.641 17 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 17 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 17 G C -0.063 174.876 174.900 0.064 0.000 1.315 17 G CA 0.144 45.279 45.100 0.058 0.000 0.907 17 G HN 0.789 nan 8.290 nan 0.000 0.572 18 R N 0.012 120.562 120.500 0.082 0.000 2.472 18 R HA 0.322 4.662 4.340 -0.000 0.000 0.279 18 R C 1.370 177.745 176.300 0.126 0.000 0.953 18 R CA 0.593 56.746 56.100 0.088 0.000 1.088 18 R CB 0.554 30.896 30.300 0.070 0.000 1.197 18 R HN 0.456 nan 8.270 nan 0.000 0.536 19 E N 0.269 120.569 120.200 0.167 0.000 2.110 19 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 19 E C -0.273 176.537 176.600 0.349 0.000 0.950 19 E CA 0.681 57.237 56.400 0.260 0.000 0.840 19 E CB 0.170 30.032 29.700 0.270 0.000 0.809 19 E HN 0.211 nan 8.360 nan 0.000 0.465 20 Y N -0.454 119.892 120.300 0.076 0.000 2.457 20 Y HA 0.589 5.138 4.550 -0.000 0.000 0.333 20 Y C -0.363 175.433 175.900 -0.174 0.000 1.119 20 Y CA -0.786 57.212 58.100 -0.170 0.000 1.143 20 Y CB 1.782 40.132 38.460 -0.183 0.000 1.230 20 Y HN 0.060 nan 8.280 nan 0.000 0.469 21 G N 4.758 113.284 108.800 -0.457 0.000 2.029 21 G HA2 0.171 4.131 3.960 -0.000 0.000 0.293 21 G HA3 0.171 4.131 3.960 -0.000 0.000 0.293 21 G C -1.926 172.525 174.900 -0.748 0.000 1.362 21 G CA -0.714 44.039 45.100 -0.579 0.000 1.226 21 G HN 0.630 nan 8.290 nan 0.000 0.599 22 E N 0.808 120.415 120.200 -0.990 0.000 2.343 22 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 22 E C -1.077 175.047 176.600 -0.792 0.000 1.047 22 E CA -0.183 55.793 56.400 -0.707 0.000 0.874 22 E CB 1.578 30.910 29.700 -0.614 0.000 1.033 22 E HN 0.323 nan 8.360 nan 0.000 0.409 23 F N 1.358 121.146 119.950 -0.270 0.000 2.659 23 F HA 0.234 4.761 4.527 -0.000 0.000 0.342 23 F C -0.521 175.143 175.800 -0.226 0.000 1.168 23 F CA -0.773 57.033 58.000 -0.323 0.000 1.003 23 F CB 1.311 40.154 39.000 -0.262 0.000 1.267 23 F HN 0.122 nan 8.300 nan 0.000 0.463 24 V N 4.743 124.579 119.914 -0.131 0.000 2.472 24 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 24 V C -0.829 175.269 176.094 0.007 0.000 1.037 24 V CA -0.717 61.556 62.300 -0.046 0.000 0.908 24 V CB 1.965 33.743 31.823 -0.076 0.000 0.985 24 V HN 0.540 nan 8.190 nan 0.000 0.454 25 L N 4.981 126.267 121.223 0.105 0.000 2.541 25 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 25 L C -0.730 176.220 176.870 0.132 0.000 0.966 25 L CA 0.230 55.178 54.840 0.180 0.000 0.871 25 L CB 1.441 43.682 42.059 0.303 0.000 1.232 25 L HN 0.894 nan 8.230 nan 0.000 0.408 26 E N 5.294 125.558 120.200 0.107 0.000 2.430 26 E HA 0.638 4.988 4.350 -0.000 0.000 0.279 26 E C -3.119 173.524 176.600 0.072 0.000 1.003 26 E CA -2.013 54.437 56.400 0.083 0.000 0.801 26 E CB 2.842 32.577 29.700 0.058 0.000 1.313 26 E HN 0.266 nan 8.360 nan 0.000 0.459 27 P HA 0.438 nan 4.420 nan 0.000 0.281 27 P C -0.933 176.419 177.300 0.087 0.000 1.264 27 P CA -0.528 62.609 63.100 0.061 0.000 0.824 27 P CB 0.733 32.458 31.700 0.042 0.000 1.092 28 L N -0.108 121.171 121.223 0.093 0.000 2.388 28 L HA 0.461 4.801 4.340 -0.000 0.000 0.264 28 L C 0.885 177.803 176.870 0.080 0.000 0.998 28 L CA -1.031 53.901 54.840 0.153 0.000 0.817 28 L CB 1.563 43.741 42.059 0.198 0.000 1.338 28 L HN 0.265 nan 8.230 nan 0.000 0.414 29 E N 0.985 121.242 120.200 0.094 0.000 4.428 29 E HA 0.041 4.391 4.350 -0.000 0.000 0.575 29 E C -0.072 176.256 176.600 -0.453 0.000 0.701 29 E CA 0.025 56.306 56.400 -0.200 0.000 3.828 29 E CB 0.215 29.784 29.700 -0.218 0.000 2.242 29 E HN 0.352 nan 8.360 nan 0.000 0.355 30 R N -0.448 119.610 120.500 -0.738 0.000 2.254 30 R HA 0.318 4.658 4.340 -0.000 0.000 0.318 30 R C 0.167 176.080 176.300 -0.646 0.000 1.031 30 R CA 0.708 56.492 56.100 -0.527 0.000 0.905 30 R CB 0.383 30.476 30.300 -0.345 0.000 1.050 30 R HN 0.568 nan 8.270 nan 0.000 0.456 31 G N 4.153 112.789 108.800 -0.274 0.000 2.356 31 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.296 31 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.296 31 G C 0.251 175.236 174.900 0.142 0.000 1.022 31 G CA 0.757 45.817 45.100 -0.067 0.000 0.961 31 G HN 0.698 nan 8.290 nan 0.000 0.510 32 F N -0.682 119.296 119.950 0.047 0.000 2.622 32 F HA 0.166 4.693 4.527 -0.000 0.000 0.288 32 F C 2.683 178.530 175.800 0.078 0.000 1.120 32 F CA 0.201 58.231 58.000 0.050 0.000 1.423 32 F CB 0.171 39.191 39.000 0.034 0.000 1.127 32 F HN 0.337 nan 8.300 nan 0.000 0.588 33 G N 0.365 109.339 108.800 0.291 0.000 2.442 33 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 33 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 33 G C 1.656 176.764 174.900 0.346 0.000 1.141 33 G CA 1.010 46.266 45.100 0.261 0.000 0.763 33 G HN 0.186 nan 8.290 nan 0.000 0.554 34 V N 0.864 120.974 119.914 0.327 0.000 2.358 34 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 34 V C 3.147 179.411 176.094 0.283 0.000 1.047 34 V CA 2.292 64.842 62.300 0.417 0.000 1.035 34 V CB -0.634 31.340 31.823 0.252 0.000 0.658 34 V HN 0.404 nan 8.190 nan 0.000 0.452 35 T N 0.338 115.025 114.554 0.221 0.000 2.881 35 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 35 T C 1.681 176.402 174.700 0.035 0.000 1.068 35 T CA 1.364 63.541 62.100 0.127 0.000 1.131 35 T CB -0.129 68.829 68.868 0.149 0.000 0.871 35 T HN 0.340 nan 8.240 nan 0.000 0.479 36 L N -0.080 121.171 121.223 0.047 0.000 2.286 36 L HA 0.308 4.648 4.340 -0.000 0.000 0.203 36 L C 3.036 179.840 176.870 -0.109 0.000 1.068 36 L CA 0.683 55.506 54.840 -0.028 0.000 0.811 36 L CB -0.924 41.136 42.059 0.002 0.000 0.989 36 L HN 0.251 nan 8.230 nan 0.000 0.467 37 G N 0.297 109.023 108.800 -0.124 0.000 2.446 37 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 37 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 37 G C 1.352 175.612 174.900 -1.067 0.000 1.168 37 G CA 0.949 45.688 45.100 -0.601 0.000 0.771 37 G HN 0.336 nan 8.290 nan 0.000 0.551 38 N N 1.028 119.236 118.700 -0.820 0.000 2.084 38 N HA -0.067 4.673 4.740 -0.000 0.000 0.190 38 N C -0.272 175.077 175.510 -0.269 0.000 1.030 38 N CA 1.286 54.038 53.050 -0.497 0.000 0.849 38 N CB -0.374 38.060 38.487 -0.088 0.000 1.012 38 N HN 0.166 nan 8.380 nan 0.000 0.423 39 P HA -0.086 nan 4.420 nan 0.000 0.214 39 P C 1.668 178.895 177.300 -0.121 0.000 1.163 39 P CA 0.989 64.020 63.100 -0.115 0.000 0.883 39 P CB -0.096 31.550 31.700 -0.090 0.000 0.788 40 L N -1.173 119.959 121.223 -0.152 0.000 2.079 40 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 40 L C 2.829 179.626 176.870 -0.122 0.000 1.081 40 L CA 1.354 56.117 54.840 -0.128 0.000 0.752 40 L CB -0.664 41.314 42.059 -0.135 0.000 0.896 40 L HN -0.056 nan 8.230 nan 0.000 0.433 41 R N 0.894 121.280 120.500 -0.189 0.000 2.070 41 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 41 R C 2.328 178.594 176.300 -0.055 0.000 1.137 41 R CA 1.591 57.613 56.100 -0.129 0.000 0.945 41 R CB -0.262 29.914 30.300 -0.207 0.000 0.845 41 R HN 0.348 nan 8.270 nan 0.000 0.430 42 R N 0.053 120.516 120.500 -0.062 0.000 2.152 42 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 42 R C 2.170 178.465 176.300 -0.007 0.000 1.117 42 R CA 0.950 57.036 56.100 -0.022 0.000 0.981 42 R CB -0.130 30.154 30.300 -0.026 0.000 0.870 42 R HN 0.248 nan 8.270 nan 0.000 0.451 43 I N 0.647 121.207 120.570 -0.018 0.000 2.277 43 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 43 I C 2.301 178.426 176.117 0.013 0.000 1.094 43 I CA 1.018 62.319 61.300 0.003 0.000 1.393 43 I CB -0.917 37.080 38.000 -0.005 0.000 1.078 43 I HN 0.128 nan 8.210 nan 0.000 0.417 44 L N 0.054 121.278 121.223 0.002 0.000 2.189 44 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 44 L C 2.351 179.247 176.870 0.043 0.000 1.097 44 L CA 1.171 56.022 54.840 0.018 0.000 0.764 44 L CB -0.328 41.740 42.059 0.015 0.000 0.900 44 L HN 0.201 nan 8.230 nan 0.000 0.436 45 L N -2.008 119.241 121.223 0.043 0.000 2.221 45 L HA -0.010 4.330 4.340 -0.000 0.000 0.202 45 L C 2.534 179.443 176.870 0.065 0.000 1.074 45 L CA 1.556 56.431 54.840 0.058 0.000 0.795 45 L CB -0.431 41.660 42.059 0.054 0.000 0.960 45 L HN 0.276 nan 8.230 nan 0.000 0.458 46 S N -2.311 113.424 115.700 0.058 0.000 2.499 46 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 46 S C 1.844 176.487 174.600 0.072 0.000 1.050 46 S CA 0.567 58.810 58.200 0.072 0.000 0.928 46 S CB -0.164 63.074 63.200 0.063 0.000 0.803 46 S HN 0.286 nan 8.310 nan 0.000 0.506 47 S N 2.301 118.036 115.700 0.058 0.000 2.371 47 S HA 0.324 4.794 4.470 -0.000 0.000 0.221 47 S C 0.862 175.484 174.600 0.038 0.000 1.036 47 S CA -0.069 58.163 58.200 0.055 0.000 0.965 47 S CB -0.801 62.435 63.200 0.060 0.000 0.845 47 S HN 0.543 nan 8.310 nan 0.000 0.475 48 I N 4.997 125.587 120.570 0.034 0.000 2.906 48 I HA 0.032 4.202 4.170 -0.000 0.000 0.302 48 I C -2.210 173.915 176.117 0.015 0.000 1.220 48 I CA -1.066 60.246 61.300 0.020 0.000 1.441 48 I CB -0.046 37.970 38.000 0.028 0.000 1.336 48 I HN 0.119 nan 8.210 nan 0.000 0.565 49 P HA 0.324 nan 4.420 nan 0.000 0.284 49 P C -0.222 177.040 177.300 -0.064 0.000 1.253 49 P CA -0.050 63.000 63.100 -0.084 0.000 0.800 49 P CB 2.071 33.705 31.700 -0.111 0.000 0.961 50 G N 1.459 110.211 108.800 -0.079 0.000 2.933 50 G HA2 0.688 4.648 3.960 -0.000 0.000 0.203 50 G HA3 0.688 4.648 3.960 -0.000 0.000 0.203 50 G C -1.188 173.794 174.900 0.137 0.000 1.170 50 G CA -0.407 44.706 45.100 0.022 0.000 0.880 50 G HN 0.633 nan 8.290 nan 0.000 0.573 51 T N -2.601 112.110 114.554 0.263 0.000 2.903 51 T HA 0.879 5.229 4.350 -0.000 0.000 0.299 51 T C -0.586 174.213 174.700 0.164 0.000 1.093 51 T CA -0.077 62.191 62.100 0.280 0.000 1.002 51 T CB 1.879 70.653 68.868 -0.156 0.000 1.127 51 T HN 2.194 nan 8.240 nan 0.000 0.488 52 A N 0.948 123.779 122.820 0.017 0.000 2.590 52 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 52 A C -0.817 176.672 177.584 -0.159 0.000 1.050 52 A CA -0.907 51.005 52.037 -0.209 0.000 0.697 52 A CB 0.981 19.657 19.000 -0.540 0.000 1.277 52 A HN 1.040 nan 8.150 nan 0.000 0.411 53 V N 2.373 122.220 119.914 -0.111 0.000 2.458 53 V HA 0.140 4.260 4.120 -0.000 0.000 0.287 53 V C 1.266 177.295 176.094 -0.108 0.000 1.009 53 V CA 1.387 63.643 62.300 -0.073 0.000 1.091 53 V CB 0.306 32.104 31.823 -0.041 0.000 0.960 53 V HN 0.997 nan 8.190 nan 0.000 0.476 54 T N 2.579 117.072 114.554 -0.102 0.000 3.051 54 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 54 T C 0.681 175.330 174.700 -0.085 0.000 1.085 54 T CA 0.899 62.896 62.100 -0.171 0.000 1.109 54 T CB 0.287 69.053 68.868 -0.169 0.000 0.921 54 T HN 0.634 nan 8.240 nan 0.000 0.488 55 S N -0.273 115.412 115.700 -0.025 0.000 2.587 55 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 55 S C -2.076 172.546 174.600 0.037 0.000 1.154 55 S CA -0.667 57.544 58.200 0.019 0.000 0.824 55 S CB 1.463 64.678 63.200 0.025 0.000 1.118 55 S HN -0.028 nan 8.310 nan 0.000 0.462 56 V N 2.532 122.482 119.914 0.060 0.000 3.049 56 V HA 0.608 4.728 4.120 -0.000 0.000 0.309 56 V C -1.800 174.376 176.094 0.138 0.000 1.148 56 V CA -0.713 61.635 62.300 0.080 0.000 0.990 56 V CB 1.936 33.783 31.823 0.040 0.000 1.039 56 V HN 0.888 nan 8.190 nan 0.000 0.430 57 Y N 4.278 124.581 120.300 0.006 0.000 2.373 57 Y HA 0.638 5.188 4.550 -0.000 0.000 0.327 57 Y C -0.809 175.091 175.900 -0.000 0.000 1.036 57 Y CA -0.946 57.154 58.100 0.000 0.000 1.265 57 Y CB 0.896 39.359 38.460 0.006 0.000 1.108 57 Y HN 0.498 nan 8.280 nan 0.000 0.471 58 I N 5.291 125.567 120.570 -0.491 0.000 2.474 58 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 58 I C 1.304 176.895 176.117 -0.876 0.000 1.048 58 I CA 0.087 61.095 61.300 -0.487 0.000 1.383 58 I CB 1.337 39.163 38.000 -0.290 0.000 1.412 58 I HN 0.752 nan 8.210 nan 0.000 0.531 59 E N 2.842 122.696 120.200 -0.576 0.000 2.051 59 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 59 E C 0.454 176.887 176.600 -0.277 0.000 0.991 59 E CA 1.302 57.435 56.400 -0.446 0.000 0.799 59 E CB 0.270 29.920 29.700 -0.084 0.000 0.748 59 E HN 0.578 nan 8.360 nan 0.000 0.449 60 D N 0.231 120.516 120.400 -0.192 0.000 2.350 60 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 60 D C 0.009 176.239 176.300 -0.118 0.000 1.031 60 D CA 0.134 54.070 54.000 -0.107 0.000 0.861 60 D CB 0.651 41.410 40.800 -0.067 0.000 0.926 60 D HN -0.100 nan 8.370 nan 0.000 0.520 61 V N 1.445 121.242 119.914 -0.195 0.000 2.607 61 V HA 0.105 4.225 4.120 -0.000 0.000 0.289 61 V C 1.360 177.383 176.094 -0.118 0.000 1.053 61 V CA -0.121 62.073 62.300 -0.177 0.000 0.996 61 V CB 2.049 33.738 31.823 -0.223 0.000 0.995 61 V HN -0.077 nan 8.190 nan 0.000 0.476 62 L N 3.331 124.544 121.223 -0.016 0.000 2.445 62 L HA 0.245 4.585 4.340 -0.000 0.000 0.207 62 L C 0.827 177.805 176.870 0.179 0.000 1.053 62 L CA 0.511 55.432 54.840 0.135 0.000 0.841 62 L CB -0.075 42.135 42.059 0.252 0.000 1.074 62 L HN 0.832 nan 8.230 nan 0.000 0.479 63 H N -2.380 116.658 119.070 -0.053 0.000 2.754 63 H HA 0.270 4.826 4.556 -0.000 0.000 0.352 63 H C 0.258 175.408 175.328 -0.296 0.000 1.213 63 H CA -0.876 55.096 56.048 -0.127 0.000 1.244 63 H CB 0.620 30.379 29.762 -0.006 0.000 1.843 63 H HN -0.041 nan 8.280 nan 0.000 0.587 64 E N 0.495 120.349 120.200 -0.576 0.000 2.285 64 E HA -0.050 4.299 4.350 -0.000 0.000 0.194 64 E C -0.075 176.077 176.600 -0.747 0.000 0.997 64 E CA 0.467 56.422 56.400 -0.742 0.000 0.845 64 E CB 0.013 29.177 29.700 -0.892 0.000 0.782 64 E HN 0.505 nan 8.360 nan 0.000 0.491 65 F N 0.734 120.684 119.950 -0.001 0.000 2.713 65 F HA 0.315 4.841 4.527 -0.000 0.000 0.294 65 F C 0.543 176.283 175.800 -0.100 0.000 1.152 65 F CA -0.600 57.398 58.000 -0.004 0.000 1.385 65 F CB 0.411 39.463 39.000 0.085 0.000 0.981 65 F HN -0.236 nan 8.300 nan 0.000 0.514 66 S N -0.301 115.274 115.700 -0.207 0.000 2.713 66 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 66 S C 0.068 174.595 174.600 -0.122 0.000 1.161 66 S CA -0.589 57.468 58.200 -0.238 0.000 0.999 66 S CB 1.885 64.813 63.200 -0.454 0.000 1.039 66 S HN 0.205 nan 8.310 nan 0.000 0.548 67 T N 1.188 115.689 114.554 -0.089 0.000 2.848 67 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 67 T C -0.957 173.706 174.700 -0.063 0.000 0.995 67 T CA -0.607 61.458 62.100 -0.058 0.000 0.970 67 T CB 0.106 68.960 68.868 -0.024 0.000 0.976 67 T HN 0.413 nan 8.240 nan 0.000 0.441 68 I N 6.857 127.389 120.570 -0.062 0.000 2.331 68 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 68 I C -2.041 174.052 176.117 -0.041 0.000 0.998 68 I CA -2.517 58.747 61.300 -0.060 0.000 1.267 68 I CB 1.686 39.642 38.000 -0.073 0.000 1.386 68 I HN 0.463 nan 8.210 nan 0.000 0.476 69 P HA 0.070 nan 4.420 nan 0.000 0.268 69 P C 0.911 178.197 177.300 -0.023 0.000 1.208 69 P CA 0.376 63.462 63.100 -0.023 0.000 0.777 69 P CB 0.582 32.271 31.700 -0.019 0.000 0.875 70 G N 0.138 108.928 108.800 -0.016 0.000 2.196 70 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.268 70 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.268 70 G C -0.059 174.831 174.900 -0.016 0.000 0.975 70 G CA 0.288 45.379 45.100 -0.015 0.000 0.648 70 G HN 0.538 nan 8.290 nan 0.000 0.538 71 V N 1.162 121.065 119.914 -0.019 0.000 2.350 71 V HA 0.399 4.519 4.120 -0.000 0.000 0.285 71 V C 1.431 177.520 176.094 -0.008 0.000 1.014 71 V CA -0.032 62.256 62.300 -0.019 0.000 0.831 71 V CB 1.461 33.261 31.823 -0.037 0.000 1.000 71 V HN 0.307 nan 8.190 nan 0.000 0.433 72 K N 3.100 123.505 120.400 0.008 0.000 1.987 72 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 72 K C 1.073 177.683 176.600 0.016 0.000 1.051 72 K CA 1.508 57.805 56.287 0.017 0.000 0.942 72 K CB 0.156 32.678 32.500 0.036 0.000 0.722 72 K HN 0.881 nan 8.250 nan 0.000 0.444 73 E N 2.328 122.543 120.200 0.025 0.000 2.438 73 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 73 E C -0.546 176.049 176.600 -0.008 0.000 1.103 73 E CA 0.098 56.508 56.400 0.016 0.000 0.959 73 E CB 0.130 29.837 29.700 0.012 0.000 0.958 73 E HN 0.300 nan 8.360 nan 0.000 0.447 74 D N -0.238 120.158 120.400 -0.006 0.000 2.217 74 D HA 0.182 4.821 4.640 -0.000 0.000 0.248 74 D C 0.971 177.249 176.300 -0.036 0.000 1.008 74 D CA -0.885 53.104 54.000 -0.018 0.000 0.914 74 D CB 1.146 41.949 40.800 0.004 0.000 1.182 74 D HN 0.108 nan 8.370 nan 0.000 0.451 75 V N 1.153 121.029 119.914 -0.064 0.000 2.313 75 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 75 V C 2.188 178.239 176.094 -0.071 0.000 1.070 75 V CA 1.851 64.096 62.300 -0.092 0.000 1.057 75 V CB -0.531 31.202 31.823 -0.151 0.000 0.653 75 V HN 0.608 nan 8.190 nan 0.000 0.450 76 V N -0.445 119.442 119.914 -0.045 0.000 2.295 76 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 76 V C 2.499 178.592 176.094 -0.001 0.000 1.049 76 V CA 2.280 64.572 62.300 -0.014 0.000 1.024 76 V CB -0.657 31.192 31.823 0.043 0.000 0.648 76 V HN 0.638 nan 8.190 nan 0.000 0.447 77 E N 0.141 120.343 120.200 0.003 0.000 2.106 77 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 77 E C 2.148 178.745 176.600 -0.005 0.000 0.984 77 E CA 1.446 57.852 56.400 0.009 0.000 0.806 77 E CB -0.057 29.653 29.700 0.018 0.000 0.750 77 E HN 0.657 nan 8.360 nan 0.000 0.458 78 I N 1.105 121.660 120.570 -0.025 0.000 2.133 78 I HA -0.266 3.904 4.170 -0.000 0.000 0.238 78 I C 2.631 178.735 176.117 -0.021 0.000 1.074 78 I CA 0.927 62.203 61.300 -0.040 0.000 1.342 78 I CB -0.634 37.331 38.000 -0.057 0.000 1.053 78 I HN 0.150 nan 8.210 nan 0.000 0.404 79 I N 0.091 120.647 120.570 -0.023 0.000 2.423 79 I HA -0.256 3.913 4.170 -0.000 0.000 0.254 79 I C 2.339 178.457 176.117 0.000 0.000 1.151 79 I CA 1.616 62.909 61.300 -0.012 0.000 1.421 79 I CB -0.873 37.112 38.000 -0.025 0.000 1.079 79 I HN 0.205 nan 8.210 nan 0.000 0.431 80 L N 1.133 122.357 121.223 0.002 0.000 2.005 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 80 L C 2.271 179.146 176.870 0.009 0.000 1.072 80 L CA 1.923 56.769 54.840 0.008 0.000 0.744 80 L CB -0.554 41.513 42.059 0.013 0.000 0.895 80 L HN 0.318 nan 8.230 nan 0.000 0.433 81 N N -0.469 118.236 118.700 0.009 0.000 2.348 81 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 81 N C 1.797 177.320 175.510 0.022 0.000 1.019 81 N CA 1.002 54.061 53.050 0.015 0.000 0.880 81 N CB -0.109 38.379 38.487 0.002 0.000 0.965 81 N HN 0.355 nan 8.380 nan 0.000 0.437 82 L N 0.875 122.111 121.223 0.021 0.000 2.156 82 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 82 L C 2.021 178.896 176.870 0.009 0.000 1.095 82 L CA 0.896 55.755 54.840 0.032 0.000 0.770 82 L CB -0.153 41.928 42.059 0.036 0.000 0.914 82 L HN 0.121 nan 8.230 nan 0.000 0.439 83 K N 0.013 120.413 120.400 0.000 0.000 2.211 83 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 83 K C 1.784 178.376 176.600 -0.015 0.000 1.047 83 K CA 1.145 57.423 56.287 -0.015 0.000 0.935 83 K CB -0.021 32.472 32.500 -0.011 0.000 0.728 83 K HN 0.187 nan 8.250 nan 0.000 0.452 84 E N 0.712 120.911 120.200 -0.000 0.000 2.347 84 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 84 E C 0.083 176.690 176.600 0.011 0.000 1.008 84 E CA 0.119 56.522 56.400 0.004 0.000 0.852 84 E CB -0.044 29.663 29.700 0.013 0.000 0.783 84 E HN 0.059 nan 8.360 nan 0.000 0.505 85 L N 0.995 122.227 121.223 0.015 0.000 2.477 85 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 85 L C -0.449 176.419 176.870 -0.003 0.000 1.157 85 L CA 0.017 54.868 54.840 0.018 0.000 0.889 85 L CB 0.809 42.876 42.059 0.014 0.000 1.158 85 L HN -0.132 nan 8.230 nan 0.000 0.473 86 V N 7.700 127.616 119.914 0.004 0.000 2.334 86 V HA 0.588 4.708 4.120 -0.000 0.000 0.281 86 V C -0.354 175.731 176.094 -0.014 0.000 1.016 86 V CA -0.213 62.082 62.300 -0.007 0.000 0.832 86 V CB 1.502 33.328 31.823 0.005 0.000 0.999 86 V HN 0.757 nan 8.190 nan 0.000 0.439 87 V N 4.922 124.812 119.914 -0.040 0.000 2.850 87 V HA 0.796 4.915 4.120 -0.000 0.000 0.315 87 V C -0.289 175.718 176.094 -0.145 0.000 1.064 87 V CA -0.929 61.350 62.300 -0.036 0.000 0.979 87 V CB 1.815 33.671 31.823 0.055 0.000 1.039 87 V HN 0.974 nan 8.190 nan 0.000 0.452 88 R N 2.908 123.356 120.500 -0.087 0.000 2.507 88 R HA 0.423 4.763 4.340 -0.000 0.000 0.298 88 R C -1.985 174.314 176.300 -0.002 0.000 1.087 88 R CA -0.373 55.638 56.100 -0.149 0.000 0.917 88 R CB 1.089 31.361 30.300 -0.046 0.000 1.173 88 R HN 0.738 nan 8.270 nan 0.000 0.472 89 F N 3.293 123.253 119.950 0.015 0.000 2.378 89 F HA 0.381 4.908 4.527 -0.000 0.000 0.325 89 F C 1.311 177.118 175.800 0.010 0.000 1.097 89 F CA -1.297 56.708 58.000 0.009 0.000 1.079 89 F CB 0.500 39.502 39.000 0.004 0.000 1.240 89 F HN 0.325 nan 8.300 nan 0.000 0.519 90 L N 0.354 121.703 121.223 0.210 0.000 2.513 90 L HA 0.251 4.591 4.340 -0.000 0.000 0.222 90 L C -0.040 176.888 176.870 0.096 0.000 1.096 90 L CA 0.605 55.512 54.840 0.112 0.000 0.857 90 L CB -0.352 41.755 42.059 0.081 0.000 1.026 90 L HN 0.535 nan 8.230 nan 0.000 0.469 91 N N -2.231 116.538 118.700 0.115 0.000 2.484 91 N HA 0.238 4.977 4.740 -0.000 0.000 0.269 91 N C -2.173 173.383 175.510 0.077 0.000 1.237 91 N CA -1.250 51.844 53.050 0.074 0.000 0.838 91 N CB 2.064 40.577 38.487 0.043 0.000 1.593 91 N HN -0.439 nan 8.380 nan 0.000 0.485 92 P HA -0.210 nan 4.420 nan 0.000 0.218 92 P C 1.313 178.626 177.300 0.022 0.000 1.150 92 P CA 1.490 64.614 63.100 0.041 0.000 0.841 92 P CB 0.346 32.058 31.700 0.020 0.000 0.784 93 S N -1.411 114.294 115.700 0.009 0.000 2.423 93 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 93 S C 0.826 175.401 174.600 -0.041 0.000 1.028 93 S CA 0.879 59.070 58.200 -0.014 0.000 1.000 93 S CB -0.774 62.417 63.200 -0.014 0.000 0.797 93 S HN -0.046 nan 8.310 nan 0.000 0.487 94 L N 2.275 123.469 121.223 -0.047 0.000 2.352 94 L HA 0.403 4.742 4.340 -0.000 0.000 0.272 94 L C 1.065 177.858 176.870 -0.128 0.000 1.109 94 L CA 0.152 54.894 54.840 -0.162 0.000 0.952 94 L CB 0.964 42.851 42.059 -0.285 0.000 1.314 94 L HN 0.256 nan 8.230 nan 0.000 0.427 95 Q N 0.152 119.895 119.800 -0.095 0.000 2.134 95 Q HA 0.080 4.420 4.340 -0.000 0.000 0.195 95 Q C 0.538 176.511 176.000 -0.045 0.000 0.958 95 Q CA 0.791 56.579 55.803 -0.026 0.000 0.840 95 Q CB 0.421 29.148 28.738 -0.019 0.000 0.918 95 Q HN 0.517 nan 8.270 nan 0.000 0.467 96 T N 0.422 114.904 114.554 -0.121 0.000 2.985 96 T HA 0.489 4.839 4.350 -0.000 0.000 0.315 96 T C -1.440 173.141 174.700 -0.199 0.000 1.001 96 T CA -0.567 61.465 62.100 -0.115 0.000 1.016 96 T CB 0.869 69.707 68.868 -0.050 0.000 0.993 96 T HN -0.126 nan 8.240 nan 0.000 0.454 97 V N 5.317 125.056 119.914 -0.292 0.000 2.459 97 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 97 V C 0.425 176.427 176.094 -0.154 0.000 1.029 97 V CA -0.689 61.443 62.300 -0.280 0.000 0.874 97 V CB 2.048 33.584 31.823 -0.478 0.000 0.985 97 V HN 0.979 nan 8.190 nan 0.000 0.438 98 T N 6.555 121.046 114.554 -0.105 0.000 2.738 98 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 98 T C -0.299 174.371 174.700 -0.050 0.000 0.962 98 T CA -0.331 61.733 62.100 -0.060 0.000 0.972 98 T CB 0.492 69.340 68.868 -0.034 0.000 0.928 98 T HN 0.199 nan 8.240 nan 0.000 0.474 99 L N 4.308 125.486 121.223 -0.075 0.000 2.331 99 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 99 L C -0.282 176.648 176.870 0.099 0.000 1.106 99 L CA -0.154 54.639 54.840 -0.078 0.000 0.824 99 L CB 0.418 42.239 42.059 -0.396 0.000 1.142 99 L HN 0.453 nan 8.230 nan 0.000 0.443 100 L N 4.950 126.288 121.223 0.191 0.000 2.334 100 L HA 0.717 5.057 4.340 -0.000 0.000 0.276 100 L C -0.589 176.455 176.870 0.291 0.000 1.014 100 L CA -0.204 54.769 54.840 0.221 0.000 0.815 100 L CB 1.760 43.891 42.059 0.119 0.000 1.268 100 L HN 0.513 nan 8.230 nan 0.000 0.428 101 L N 2.641 123.977 121.223 0.188 0.000 2.513 101 L HA 0.664 5.004 4.340 -0.000 0.000 0.261 101 L C -1.834 175.011 176.870 -0.042 0.000 0.945 101 L CA -0.495 54.341 54.840 -0.006 0.000 0.848 101 L CB 1.906 43.735 42.059 -0.383 0.000 1.334 101 L HN 0.613 nan 8.230 nan 0.000 0.407 102 K N 4.599 124.962 120.400 -0.062 0.000 2.581 102 K HA 0.832 5.152 4.320 -0.000 0.000 0.249 102 K C -1.408 175.152 176.600 -0.066 0.000 0.966 102 K CA -0.560 55.696 56.287 -0.051 0.000 0.811 102 K CB 2.286 34.778 32.500 -0.013 0.000 1.223 102 K HN 0.709 nan 8.250 nan 0.000 0.438 103 A N 2.423 125.198 122.820 -0.075 0.000 2.475 103 A HA 0.635 4.955 4.320 -0.000 0.000 0.301 103 A C -1.252 176.301 177.584 -0.052 0.000 1.059 103 A CA -0.607 51.389 52.037 -0.068 0.000 0.710 103 A CB 1.813 20.758 19.000 -0.091 0.000 1.288 103 A HN 0.709 nan 8.150 nan 0.000 0.408 104 E N 0.378 120.554 120.200 -0.039 0.000 2.392 104 E HA 0.605 4.954 4.350 -0.000 0.000 0.269 104 E C 0.326 176.911 176.600 -0.025 0.000 0.924 104 E CA 0.309 56.691 56.400 -0.031 0.000 0.784 104 E CB 2.248 31.935 29.700 -0.023 0.000 1.292 104 E HN 1.968 nan 8.360 nan 0.000 0.447 105 G N 2.319 111.106 108.800 -0.021 0.000 2.593 105 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 105 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 105 G C -2.332 172.559 174.900 -0.015 0.000 1.312 105 G CA -0.303 44.787 45.100 -0.016 0.000 0.896 105 G HN 0.483 nan 8.290 nan 0.000 0.574 106 P HA 0.230 nan 4.420 nan 0.000 0.261 106 P C -0.016 177.280 177.300 -0.007 0.000 1.650 106 P CA 0.770 63.865 63.100 -0.007 0.000 0.846 106 P CB -0.115 31.581 31.700 -0.006 0.000 1.758 107 K N 0.635 121.029 120.400 -0.010 0.000 2.328 107 K HA 0.290 4.610 4.320 -0.000 0.000 0.246 107 K C -0.384 176.213 176.600 -0.004 0.000 0.955 107 K CA -0.740 55.541 56.287 -0.009 0.000 0.817 107 K CB 1.777 34.266 32.500 -0.019 0.000 1.208 107 K HN -0.025 nan 8.250 nan 0.000 0.432 108 E N 1.794 121.998 120.200 0.008 0.000 2.289 108 E HA 0.153 4.503 4.350 -0.000 0.000 0.278 108 E C -0.741 175.858 176.600 -0.002 0.000 1.032 108 E CA -0.614 55.807 56.400 0.034 0.000 0.854 108 E CB 1.662 31.399 29.700 0.061 0.000 1.046 108 E HN 0.188 nan 8.360 nan 0.000 0.409 109 V N 4.960 124.853 119.914 -0.035 0.000 2.348 109 V HA 0.152 4.272 4.120 -0.000 0.000 0.270 109 V C 0.278 176.306 176.094 -0.110 0.000 1.037 109 V CA -0.585 61.650 62.300 -0.109 0.000 0.872 109 V CB 0.352 32.074 31.823 -0.169 0.000 1.002 109 V HN 0.510 nan 8.190 nan 0.000 0.464 110 K N 3.303 123.652 120.400 -0.085 0.000 2.211 110 K HA 0.688 5.008 4.320 -0.000 0.000 0.237 110 K C 1.102 177.663 176.600 -0.065 0.000 1.002 110 K CA -0.470 55.796 56.287 -0.035 0.000 0.885 110 K CB 1.744 34.253 32.500 0.014 0.000 1.136 110 K HN 0.477 nan 8.250 nan 0.000 0.448 111 A N 0.920 123.776 122.820 0.061 0.000 2.168 111 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 111 A C 1.696 179.447 177.584 0.277 0.000 1.152 111 A CA 0.837 53.021 52.037 0.246 0.000 0.716 111 A CB -0.446 18.733 19.000 0.298 0.000 0.794 111 A HN 0.706 nan 8.150 nan 0.000 0.465 112 R N -0.520 120.052 120.500 0.119 0.000 2.299 112 R HA 0.061 4.401 4.340 -0.000 0.000 0.197 112 R C 0.182 176.519 176.300 0.062 0.000 0.971 112 R CA 1.025 57.192 56.100 0.112 0.000 1.030 112 R CB -0.452 29.890 30.300 0.069 0.000 0.932 112 R HN 0.236 nan 8.270 nan 0.000 0.477 113 D N 0.676 121.045 120.400 -0.051 0.000 2.347 113 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 113 D C -0.385 175.830 176.300 -0.141 0.000 0.976 113 D CA 0.530 54.452 54.000 -0.131 0.000 0.884 113 D CB -0.008 40.651 40.800 -0.235 0.000 0.915 113 D HN 0.089 nan 8.370 nan 0.000 0.526 114 F N 1.090 121.047 119.950 0.013 0.000 2.495 114 F HA 0.112 4.639 4.527 -0.000 0.000 0.365 114 F C 0.379 176.189 175.800 0.017 0.000 1.090 114 F CA -1.320 56.689 58.000 0.015 0.000 1.235 114 F CB 0.360 39.373 39.000 0.022 0.000 1.119 114 F HN -0.195 nan 8.300 nan 0.000 0.562 115 L N 4.028 125.374 121.223 0.205 0.000 2.534 115 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 115 L C -2.509 174.434 176.870 0.121 0.000 1.178 115 L CA -2.001 52.914 54.840 0.124 0.000 0.907 115 L CB -1.238 40.874 42.059 0.087 0.000 1.164 115 L HN 0.285 nan 8.230 nan 0.000 0.482 116 P HA 0.143 nan 4.420 nan 0.000 0.264 116 P C -0.639 176.690 177.300 0.048 0.000 1.183 116 P CA -0.019 63.124 63.100 0.072 0.000 0.763 116 P CB 0.752 32.488 31.700 0.060 0.000 0.807 117 V N 2.787 122.723 119.914 0.036 0.000 2.555 117 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 117 V C 1.281 177.384 176.094 0.015 0.000 1.038 117 V CA -0.136 62.172 62.300 0.013 0.000 0.887 117 V CB 1.136 32.951 31.823 -0.014 0.000 0.991 117 V HN 0.709 nan 8.190 nan 0.000 0.434 118 A N 3.195 126.019 122.820 0.007 0.000 1.870 118 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 118 A C 1.500 179.095 177.584 0.019 0.000 1.286 118 A CA 2.851 54.895 52.037 0.010 0.000 0.682 118 A CB -0.685 18.315 19.000 0.001 0.000 0.844 118 A HN 0.922 nan 8.150 nan 0.000 0.460 119 D N -2.209 118.198 120.400 0.011 0.000 2.328 119 D HA 0.323 4.963 4.640 -0.000 0.000 0.221 119 D C -0.149 176.195 176.300 0.075 0.000 1.072 119 D CA 0.137 54.157 54.000 0.034 0.000 0.850 119 D CB 0.523 41.336 40.800 0.022 0.000 0.922 119 D HN 0.176 nan 8.370 nan 0.000 0.516 120 V N 0.511 120.467 119.914 0.070 0.000 2.667 120 V HA 0.461 4.581 4.120 -0.000 0.000 0.308 120 V C -0.943 175.221 176.094 0.117 0.000 1.048 120 V CA -0.643 61.747 62.300 0.149 0.000 0.928 120 V CB 1.985 33.883 31.823 0.125 0.000 1.004 120 V HN 0.034 nan 8.190 nan 0.000 0.444 121 E N 4.893 125.173 120.200 0.132 0.000 2.293 121 E HA 0.561 4.910 4.350 -0.000 0.000 0.270 121 E C -1.528 175.117 176.600 0.075 0.000 0.879 121 E CA -0.744 55.708 56.400 0.087 0.000 0.756 121 E CB 1.974 31.716 29.700 0.071 0.000 1.208 121 E HN 0.659 nan 8.360 nan 0.000 0.428 122 I N 4.969 125.579 120.570 0.065 0.000 2.330 122 I HA 0.214 4.383 4.170 -0.000 0.000 0.286 122 I C 0.346 176.498 176.117 0.058 0.000 1.025 122 I CA -0.613 60.722 61.300 0.058 0.000 1.197 122 I CB 1.105 39.152 38.000 0.079 0.000 1.358 122 I HN 0.685 nan 8.210 nan 0.000 0.467 123 M N 3.863 123.490 119.600 0.045 0.000 2.561 123 M HA 0.115 4.595 4.480 -0.000 0.000 0.238 123 M C 0.677 177.007 176.300 0.049 0.000 1.131 123 M CA 0.692 56.019 55.300 0.046 0.000 1.046 123 M CB -0.329 32.295 32.600 0.040 0.000 1.532 123 M HN 0.356 nan 8.290 nan 0.000 0.497 124 N N -0.474 118.259 118.700 0.054 0.000 2.914 124 N HA 0.243 4.983 4.740 -0.000 0.000 0.304 124 N C -2.329 173.231 175.510 0.083 0.000 1.727 124 N CA -1.506 51.580 53.050 0.060 0.000 0.986 124 N CB 0.589 39.108 38.487 0.053 0.000 1.297 124 N HN 0.041 nan 8.380 nan 0.000 0.490 125 P HA -0.084 nan 4.420 nan 0.000 0.212 125 P C 0.830 178.178 177.300 0.081 0.000 1.180 125 P CA 1.103 64.257 63.100 0.089 0.000 0.906 125 P CB 0.304 32.046 31.700 0.070 0.000 0.782 126 D N -0.869 119.569 120.400 0.064 0.000 2.384 126 D HA -0.070 4.570 4.640 -0.000 0.000 0.222 126 D C 0.378 176.723 176.300 0.074 0.000 0.976 126 D CA -0.049 53.986 54.000 0.059 0.000 0.915 126 D CB -0.803 40.024 40.800 0.045 0.000 0.896 126 D HN -0.048 nan 8.370 nan 0.000 0.523 127 L N 0.500 121.771 121.223 0.081 0.000 2.559 127 L HA 0.100 4.440 4.340 -0.000 0.000 0.282 127 L C -0.227 176.707 176.870 0.107 0.000 1.232 127 L CA 0.032 54.926 54.840 0.091 0.000 0.885 127 L CB 0.191 42.301 42.059 0.085 0.000 1.131 127 L HN 0.011 nan 8.230 nan 0.000 0.498 128 H N 4.490 123.572 119.070 0.020 0.000 2.782 128 H HA 0.310 4.866 4.556 -0.000 0.000 0.285 128 H C 0.503 175.837 175.328 0.010 0.000 1.093 128 H CA -0.372 55.680 56.048 0.007 0.000 1.410 128 H CB 0.626 30.388 29.762 -0.000 0.000 1.439 128 H HN 0.699 nan 8.280 nan 0.000 0.469 129 I N 3.507 123.831 120.570 -0.410 0.000 2.429 129 I HA 0.271 4.441 4.170 -0.000 0.000 0.247 129 I C 0.913 176.645 176.117 -0.641 0.000 1.099 129 I CA 1.233 62.300 61.300 -0.388 0.000 1.422 129 I CB -0.787 37.089 38.000 -0.206 0.000 1.112 129 I HN 0.714 nan 8.210 nan 0.000 0.430 130 A N -0.552 121.847 122.820 -0.702 0.000 2.566 130 A HA 0.606 4.926 4.320 -0.000 0.000 0.290 130 A C -0.805 176.764 177.584 -0.025 0.000 1.071 130 A CA -0.381 51.415 52.037 -0.401 0.000 0.658 130 A CB 0.712 19.602 19.000 -0.183 0.000 1.285 130 A HN 0.017 nan 8.150 nan 0.000 0.427 131 T N 1.502 116.130 114.554 0.124 0.000 2.788 131 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 131 T C -0.857 173.865 174.700 0.037 0.000 1.009 131 T CA -0.044 62.130 62.100 0.124 0.000 0.949 131 T CB 0.200 69.148 68.868 0.133 0.000 0.946 131 T HN 0.394 nan 8.240 nan 0.000 0.453 132 L N 3.284 124.515 121.223 0.012 0.000 2.289 132 L HA 0.420 4.760 4.340 -0.000 0.000 0.285 132 L C 1.421 178.290 176.870 -0.002 0.000 1.049 132 L CA -0.120 54.716 54.840 -0.006 0.000 0.804 132 L CB 1.207 43.252 42.059 -0.023 0.000 1.195 132 L HN 0.666 nan 8.230 nan 0.000 0.428 133 E N 2.276 122.473 120.200 -0.004 0.000 2.040 133 E HA 0.083 4.433 4.350 -0.000 0.000 0.205 133 E C -0.364 176.232 176.600 -0.007 0.000 0.936 133 E CA 0.487 56.885 56.400 -0.004 0.000 0.900 133 E CB 0.494 30.192 29.700 -0.004 0.000 0.889 133 E HN 0.502 nan 8.360 nan 0.000 0.503 134 E N -1.659 118.536 120.200 -0.008 0.000 2.343 134 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 134 E C -0.621 175.973 176.600 -0.010 0.000 0.910 134 E CA 0.084 56.479 56.400 -0.009 0.000 0.757 134 E CB 1.761 31.457 29.700 -0.006 0.000 1.218 134 E HN 0.625 nan 8.360 nan 0.000 0.435 135 G N 1.912 110.706 108.800 -0.011 0.000 2.283 135 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 135 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 135 G C 0.525 175.416 174.900 -0.016 0.000 1.029 135 G CA 0.386 45.479 45.100 -0.012 0.000 0.840 135 G HN 0.571 nan 8.290 nan 0.000 0.505 136 G N 0.050 108.839 108.800 -0.018 0.000 2.457 136 G HA2 0.550 4.510 3.960 -0.000 0.000 0.316 136 G HA3 0.550 4.510 3.960 -0.000 0.000 0.316 136 G C 0.276 175.158 174.900 -0.030 0.000 1.030 136 G CA -0.760 44.326 45.100 -0.024 0.000 1.073 136 G HN 0.527 nan 8.290 nan 0.000 0.430 137 R N 2.481 122.961 120.500 -0.033 0.000 2.246 137 R HA 0.371 4.711 4.340 -0.000 0.000 0.332 137 R C -1.209 175.061 176.300 -0.049 0.000 0.974 137 R CA -0.840 55.238 56.100 -0.036 0.000 0.837 137 R CB 1.818 32.100 30.300 -0.029 0.000 1.145 137 R HN 0.386 nan 8.270 nan 0.000 0.467 138 L N 3.014 124.204 121.223 -0.054 0.000 2.372 138 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 138 L C -1.383 175.450 176.870 -0.061 0.000 0.989 138 L CA -0.450 54.349 54.840 -0.068 0.000 0.841 138 L CB 1.623 43.633 42.059 -0.081 0.000 1.225 138 L HN 0.421 nan 8.230 nan 0.000 0.414 139 N N 6.245 124.912 118.700 -0.055 0.000 2.531 139 N HA 0.658 5.398 4.740 -0.000 0.000 0.268 139 N C -1.240 174.262 175.510 -0.014 0.000 1.023 139 N CA -0.412 52.624 53.050 -0.023 0.000 0.896 139 N CB 1.186 39.672 38.487 -0.000 0.000 1.233 139 N HN 0.826 nan 8.380 nan 0.000 0.512 140 M N 0.421 120.035 119.600 0.024 0.000 2.658 140 M HA 0.676 5.156 4.480 -0.000 0.000 0.295 140 M C -1.301 175.095 176.300 0.160 0.000 1.248 140 M CA -0.643 54.698 55.300 0.069 0.000 0.843 140 M CB 2.560 35.180 32.600 0.033 0.000 1.749 140 M HN 0.071 nan 8.290 nan 0.000 0.464 141 E N 1.686 122.009 120.200 0.207 0.000 2.235 141 E HA 0.485 4.835 4.350 -0.000 0.000 0.252 141 E C -1.188 175.501 176.600 0.149 0.000 0.886 141 E CA -0.971 55.540 56.400 0.185 0.000 0.767 141 E CB 2.268 32.073 29.700 0.175 0.000 1.205 141 E HN 0.606 nan 8.360 nan 0.000 0.421 142 V N 1.120 121.106 119.914 0.120 0.000 2.347 142 V HA 0.552 4.672 4.120 -0.000 0.000 0.280 142 V C 0.037 176.128 176.094 -0.005 0.000 1.021 142 V CA -1.089 61.246 62.300 0.058 0.000 0.847 142 V CB 1.114 32.968 31.823 0.053 0.000 0.990 142 V HN 0.522 nan 8.190 nan 0.000 0.444 143 R N 4.287 124.789 120.500 0.003 0.000 2.694 143 R HA 0.631 4.971 4.340 -0.000 0.000 0.268 143 R C -0.765 175.530 176.300 -0.008 0.000 1.061 143 R CA 0.165 56.257 56.100 -0.013 0.000 1.133 143 R CB 1.059 31.353 30.300 -0.010 0.000 1.020 143 R HN 0.803 nan 8.270 nan 0.000 0.475 144 V N 2.742 122.667 119.914 0.019 0.000 2.668 144 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 144 V C -1.083 175.151 176.094 0.234 0.000 1.071 144 V CA -0.960 61.417 62.300 0.127 0.000 0.894 144 V CB 2.034 33.978 31.823 0.202 0.000 1.008 144 V HN 0.818 nan 8.190 nan 0.000 0.425 145 D N 1.448 122.063 120.400 0.359 0.000 2.559 145 D HA 0.627 5.267 4.640 -0.000 0.000 0.250 145 D C -0.675 175.978 176.300 0.589 0.000 1.135 145 D CA -0.758 53.495 54.000 0.421 0.000 0.955 145 D CB 2.239 43.220 40.800 0.301 0.000 1.442 145 D HN 0.468 nan 8.370 nan 0.000 0.471 146 R N 0.115 120.800 120.500 0.309 0.000 2.295 146 R HA 0.735 5.075 4.340 -0.000 0.000 0.324 146 R C -0.194 175.730 176.300 -0.627 0.000 0.968 146 R CA -0.382 55.692 56.100 -0.043 0.000 0.837 146 R CB 1.174 31.522 30.300 0.080 0.000 1.133 146 R HN 0.530 nan 8.270 nan 0.000 0.450 147 G N 1.133 108.914 108.800 -1.698 0.000 2.846 147 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 147 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 147 G C -1.641 172.581 174.900 -1.129 0.000 1.242 147 G CA -0.330 43.740 45.100 -1.717 0.000 0.800 147 G HN 0.380 nan 8.290 nan 0.000 0.538 148 V N -0.062 119.542 119.914 -0.517 0.000 2.888 148 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 148 V C 0.923 177.138 176.094 0.201 0.000 1.114 148 V CA 0.685 62.950 62.300 -0.057 0.000 0.940 148 V CB 0.902 32.700 31.823 -0.042 0.000 1.021 148 V HN 2.407 nan 8.190 nan 0.000 0.426 149 G N 2.803 111.750 108.800 0.244 0.000 2.562 149 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.250 149 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.250 149 G C -1.015 174.106 174.900 0.369 0.000 1.269 149 G CA 0.646 45.903 45.100 0.262 0.000 0.919 149 G HN 1.722 nan 8.290 nan 0.000 0.574 150 Y N 0.203 120.594 120.300 0.152 0.000 2.335 150 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 150 Y C -0.172 175.801 175.900 0.122 0.000 0.977 150 Y CA -1.283 56.883 58.100 0.110 0.000 1.114 150 Y CB 1.792 40.291 38.460 0.064 0.000 1.182 150 Y HN 0.707 nan 8.280 nan 0.000 0.463 151 V N 9.094 128.952 119.914 -0.093 0.000 2.380 151 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 151 V C -2.375 173.510 176.094 -0.348 0.000 1.015 151 V CA -2.178 60.011 62.300 -0.185 0.000 0.834 151 V CB 1.319 33.270 31.823 0.213 0.000 1.009 151 V HN 0.723 nan 8.190 nan 0.000 0.428 152 P HA 0.073 nan 4.420 nan 0.000 0.266 152 P C 0.832 177.817 177.300 -0.526 0.000 1.193 152 P CA 0.120 62.945 63.100 -0.458 0.000 0.770 152 P CB 0.822 32.298 31.700 -0.374 0.000 0.836 153 A N 2.718 125.348 122.820 -0.317 0.000 2.131 153 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 153 A C 1.847 179.191 177.584 -0.399 0.000 1.158 153 A CA 1.656 53.487 52.037 -0.344 0.000 0.665 153 A CB -0.921 18.076 19.000 -0.005 0.000 0.795 153 A HN 0.532 nan 8.150 nan 0.000 0.460 154 E N -0.423 119.601 120.200 -0.295 0.000 2.112 154 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 154 E C 1.993 178.463 176.600 -0.218 0.000 0.979 154 E CA 1.320 57.610 56.400 -0.184 0.000 0.814 154 E CB -0.090 29.545 29.700 -0.108 0.000 0.762 154 E HN 0.717 nan 8.360 nan 0.000 0.460 155 K N 0.275 120.485 120.400 -0.317 0.000 2.025 155 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 155 K C 2.094 178.613 176.600 -0.135 0.000 1.049 155 K CA 1.707 57.868 56.287 -0.210 0.000 0.933 155 K CB -0.114 32.269 32.500 -0.196 0.000 0.714 155 K HN 0.395 nan 8.250 nan 0.000 0.438 156 H N -1.661 117.402 119.070 -0.013 0.000 2.370 156 H HA 0.172 4.728 4.556 -0.000 0.000 0.304 156 H C 0.807 176.141 175.328 0.009 0.000 1.055 156 H CA 0.491 56.543 56.048 0.008 0.000 1.373 156 H CB -0.530 29.247 29.762 0.026 0.000 1.423 156 H HN 0.314 nan 8.280 nan 0.000 0.533 157 G N 3.424 112.328 108.800 0.173 0.000 2.387 157 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.270 157 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.270 157 G C -0.222 174.765 174.900 0.146 0.000 0.957 157 G CA 0.196 45.376 45.100 0.134 0.000 1.352 157 G HN 0.319 nan 8.290 nan 0.000 0.457 158 I N 1.379 122.052 120.570 0.173 0.000 2.519 158 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 158 I C 0.506 176.658 176.117 0.058 0.000 1.047 158 I CA -0.105 61.245 61.300 0.083 0.000 1.381 158 I CB 1.574 39.595 38.000 0.036 0.000 1.417 158 I HN 0.175 nan 8.210 nan 0.000 0.540 159 K N 5.011 125.430 120.400 0.032 0.000 2.895 159 K HA 0.198 4.518 4.320 -0.000 0.000 0.191 159 K C -0.025 176.571 176.600 -0.007 0.000 1.117 159 K CA -0.331 55.968 56.287 0.020 0.000 0.988 159 K CB 0.891 33.404 32.500 0.022 0.000 1.181 159 K HN 0.406 nan 8.250 nan 0.000 0.598 160 D N 0.486 120.875 120.400 -0.020 0.000 2.103 160 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 160 D C 0.548 176.790 176.300 -0.097 0.000 0.978 160 D CA 1.004 54.973 54.000 -0.053 0.000 0.829 160 D CB 0.536 41.303 40.800 -0.055 0.000 0.981 160 D HN 0.182 nan 8.370 nan 0.000 0.464 161 R N 0.367 120.791 120.500 -0.128 0.000 2.637 161 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 161 R C 1.641 177.903 176.300 -0.064 0.000 0.963 161 R CA -0.413 55.569 56.100 -0.198 0.000 0.901 161 R CB 1.820 31.784 30.300 -0.560 0.000 1.160 161 R HN -0.067 nan 8.270 nan 0.000 0.457 162 I N 0.184 120.733 120.570 -0.035 0.000 2.264 162 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 162 I C 0.849 177.010 176.117 0.074 0.000 1.111 162 I CA 1.637 62.950 61.300 0.021 0.000 1.382 162 I CB -0.222 37.790 38.000 0.021 0.000 1.060 162 I HN 0.618 nan 8.210 nan 0.000 0.418 163 N N 1.088 119.872 118.700 0.140 0.000 2.336 163 N HA 0.287 5.027 4.740 -0.000 0.000 0.189 163 N C 0.749 176.399 175.510 0.232 0.000 1.113 163 N CA 0.047 53.214 53.050 0.195 0.000 0.858 163 N CB 0.269 38.906 38.487 0.249 0.000 0.970 163 N HN 0.461 nan 8.380 nan 0.000 0.471 164 A N 1.038 124.019 122.820 0.268 0.000 2.429 164 A HA 0.342 4.662 4.320 -0.000 0.000 0.242 164 A C -0.035 177.617 177.584 0.114 0.000 1.088 164 A CA 0.225 52.413 52.037 0.251 0.000 0.784 164 A CB 0.139 19.252 19.000 0.189 0.000 1.038 164 A HN 0.226 nan 8.150 nan 0.000 0.501 165 I N 0.397 121.011 120.570 0.073 0.000 2.447 165 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 165 I C -2.658 173.481 176.117 0.037 0.000 1.023 165 I CA -2.178 59.137 61.300 0.024 0.000 1.083 165 I CB 1.991 39.960 38.000 -0.051 0.000 1.245 165 I HN 0.311 nan 8.210 nan 0.000 0.434 166 P HA 0.173 nan 4.420 nan 0.000 0.270 166 P C -0.851 176.506 177.300 0.095 0.000 1.223 166 P CA -0.210 62.954 63.100 0.106 0.000 0.785 166 P CB 0.792 32.593 31.700 0.168 0.000 0.923 167 V N -1.415 118.579 119.914 0.134 0.000 2.876 167 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 167 V C -0.474 175.723 176.094 0.171 0.000 1.085 167 V CA -1.106 61.255 62.300 0.102 0.000 0.945 167 V CB 1.923 33.770 31.823 0.039 0.000 1.017 167 V HN 0.331 nan 8.190 nan 0.000 0.428 168 D N 2.427 122.906 120.400 0.132 0.000 2.458 168 D HA 0.356 4.996 4.640 -0.000 0.000 0.243 168 D C 0.347 176.717 176.300 0.116 0.000 1.146 168 D CA 0.496 54.600 54.000 0.173 0.000 0.877 168 D CB 1.619 42.547 40.800 0.214 0.000 1.176 168 D HN 1.006 nan 8.370 nan 0.000 0.461 169 A N 2.417 125.310 122.820 0.122 0.000 2.309 169 A HA 0.373 4.693 4.320 -0.000 0.000 0.290 169 A C -0.046 177.485 177.584 -0.089 0.000 1.206 169 A CA -0.634 51.289 52.037 -0.191 0.000 0.850 169 A CB 0.606 19.400 19.000 -0.343 0.000 1.118 169 A HN 0.364 nan 8.150 nan 0.000 0.523 170 V N 4.480 124.266 119.914 -0.213 0.000 2.250 170 V HA 0.184 4.303 4.120 -0.000 0.000 0.268 170 V C -0.134 175.914 176.094 -0.076 0.000 1.043 170 V CA 0.018 62.278 62.300 -0.067 0.000 0.814 170 V CB -0.199 31.597 31.823 -0.045 0.000 1.072 170 V HN 0.899 nan 8.190 nan 0.000 0.451 171 F N 1.018 121.019 119.950 0.086 0.000 2.789 171 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 171 F C 1.818 177.638 175.800 0.034 0.000 1.132 171 F CA 0.269 58.298 58.000 0.048 0.000 1.404 171 F CB 0.248 39.281 39.000 0.056 0.000 1.114 171 F HN 0.404 nan 8.300 nan 0.000 0.584 172 S N 1.924 117.753 115.700 0.214 0.000 2.443 172 S HA 0.107 4.577 4.470 -0.000 0.000 0.284 172 S C -1.798 172.866 174.600 0.107 0.000 1.206 172 S CA -1.131 57.154 58.200 0.140 0.000 1.074 172 S CB 0.474 63.738 63.200 0.107 0.000 0.963 172 S HN -0.098 nan 8.310 nan 0.000 0.501 173 P HA 0.144 nan 4.420 nan 0.000 0.253 173 P C -0.792 176.560 177.300 0.086 0.000 1.281 173 P CA 0.209 63.352 63.100 0.071 0.000 0.792 173 P CB 0.205 31.931 31.700 0.045 0.000 1.193 174 V N 0.153 120.124 119.914 0.095 0.000 2.588 174 V HA 0.326 4.446 4.120 -0.000 0.000 0.304 174 V C 1.351 177.512 176.094 0.111 0.000 1.042 174 V CA -0.513 61.860 62.300 0.123 0.000 0.877 174 V CB 2.629 34.527 31.823 0.124 0.000 0.996 174 V HN -0.126 nan 8.190 nan 0.000 0.425 175 R N 2.759 123.336 120.500 0.129 0.000 2.105 175 R HA 0.310 4.650 4.340 -0.000 0.000 0.214 175 R C 0.855 177.219 176.300 0.106 0.000 1.091 175 R CA 0.431 56.578 56.100 0.078 0.000 1.007 175 R CB 0.444 30.752 30.300 0.013 0.000 0.912 175 R HN 0.675 nan 8.270 nan 0.000 0.450 176 R N -0.010 120.612 120.500 0.203 0.000 2.668 176 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 176 R C -1.791 174.706 176.300 0.329 0.000 1.019 176 R CA -0.664 55.578 56.100 0.237 0.000 0.894 176 R CB 2.240 32.667 30.300 0.211 0.000 1.228 176 R HN -0.044 nan 8.270 nan 0.000 0.460 177 V N 1.581 121.644 119.914 0.247 0.000 2.919 177 V HA 0.951 5.071 4.120 -0.000 0.000 0.316 177 V C -0.779 175.465 176.094 0.250 0.000 1.077 177 V CA -0.486 61.947 62.300 0.222 0.000 0.977 177 V CB 1.831 33.737 31.823 0.138 0.000 1.039 177 V HN 0.961 nan 8.190 nan 0.000 0.441 178 A N 3.311 126.284 122.820 0.255 0.000 2.532 178 A HA 0.846 5.166 4.320 -0.000 0.000 0.296 178 A C -1.285 176.515 177.584 0.360 0.000 1.058 178 A CA -0.479 51.738 52.037 0.299 0.000 0.729 178 A CB 1.339 20.487 19.000 0.247 0.000 1.285 178 A HN 1.321 nan 8.150 nan 0.000 0.396 179 F N 0.365 120.359 119.950 0.074 0.000 2.569 179 F HA 0.821 5.348 4.527 -0.000 0.000 0.312 179 F C -0.598 175.235 175.800 0.054 0.000 1.109 179 F CA -0.719 57.318 58.000 0.062 0.000 0.919 179 F CB 1.682 40.720 39.000 0.062 0.000 1.211 179 F HN 0.515 nan 8.300 nan 0.000 0.446 180 Q N 2.892 122.643 119.800 -0.083 0.000 2.365 180 Q HA 0.587 4.927 4.340 -0.000 0.000 0.269 180 Q C -1.435 174.498 176.000 -0.110 0.000 1.061 180 Q CA -1.333 54.356 55.803 -0.190 0.000 0.816 180 Q CB 3.485 32.175 28.738 -0.080 0.000 1.325 180 Q HN 0.700 nan 8.270 nan 0.000 0.446 181 V N 2.442 122.269 119.914 -0.145 0.000 2.266 181 V HA 0.157 4.277 4.120 -0.000 0.000 0.271 181 V C -0.164 175.905 176.094 -0.042 0.000 1.032 181 V CA -0.527 61.741 62.300 -0.053 0.000 0.806 181 V CB 0.897 32.694 31.823 -0.043 0.000 1.052 181 V HN 0.717 nan 8.190 nan 0.000 0.449 182 E N 3.211 123.398 120.200 -0.022 0.000 2.204 182 E HA 0.370 4.720 4.350 -0.000 0.000 0.276 182 E C -0.935 175.659 176.600 -0.010 0.000 0.974 182 E CA -0.888 55.500 56.400 -0.019 0.000 0.815 182 E CB 1.405 31.095 29.700 -0.017 0.000 1.119 182 E HN 0.535 nan 8.360 nan 0.000 0.393 183 D N 2.109 122.501 120.400 -0.013 0.000 2.449 183 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 183 D C -0.268 176.029 176.300 -0.006 0.000 1.149 183 D CA 0.654 54.647 54.000 -0.011 0.000 0.878 183 D CB 1.340 42.131 40.800 -0.014 0.000 1.198 183 D HN 0.417 nan 8.370 nan 0.000 0.446 184 T N -0.184 114.368 114.554 -0.003 0.000 2.906 184 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 184 T C -1.004 173.695 174.700 -0.002 0.000 1.061 184 T CA -1.068 61.032 62.100 0.000 0.000 1.000 184 T CB 1.161 70.034 68.868 0.008 0.000 1.103 184 T HN 0.465 nan 8.240 nan 0.000 0.486 185 R N 3.122 123.621 120.500 -0.001 0.000 2.295 185 R HA 0.680 5.020 4.340 -0.000 0.000 0.324 185 R C -1.462 174.838 176.300 0.000 0.000 0.968 185 R CA -0.872 55.227 56.100 -0.002 0.000 0.837 185 R CB 0.513 30.811 30.300 -0.004 0.000 1.133 185 R HN 0.222 nan 8.270 nan 0.000 0.450 186 L N 4.277 125.500 121.223 0.000 0.000 2.294 186 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 186 L C 1.542 178.412 176.870 -0.000 0.000 1.015 186 L CA 0.157 54.998 54.840 0.002 0.000 0.831 186 L CB 1.309 43.370 42.059 0.004 0.000 1.217 186 L HN 1.028 nan 8.230 nan 0.000 0.420 187 G N 2.854 111.654 108.800 0.000 0.000 3.011 187 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.312 187 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.312 187 G C 1.163 176.062 174.900 -0.002 0.000 1.189 187 G CA 1.729 46.829 45.100 -0.001 0.000 1.054 187 G HN 0.746 nan 8.290 nan 0.000 0.823 188 Q N -0.588 119.211 119.800 -0.002 0.000 1.946 188 Q HA 0.082 4.422 4.340 -0.000 0.000 0.199 188 Q C 1.459 177.456 176.000 -0.006 0.000 0.979 188 Q CA 0.845 56.646 55.803 -0.003 0.000 0.834 188 Q CB -0.000 28.736 28.738 -0.002 0.000 0.899 188 Q HN 0.363 nan 8.270 nan 0.000 0.431 189 R N 1.663 122.158 120.500 -0.008 0.000 2.387 189 R HA 0.155 4.495 4.340 -0.000 0.000 0.314 189 R C 0.649 176.941 176.300 -0.014 0.000 0.958 189 R CA 0.320 56.413 56.100 -0.012 0.000 0.846 189 R CB 1.329 31.620 30.300 -0.016 0.000 1.147 189 R HN 0.428 nan 8.270 nan 0.000 0.447 190 T N -1.071 113.475 114.554 -0.014 0.000 2.951 190 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 190 T C 0.282 174.970 174.700 -0.020 0.000 1.073 190 T CA 0.762 62.853 62.100 -0.015 0.000 1.134 190 T CB -0.489 68.372 68.868 -0.013 0.000 0.884 190 T HN 0.703 nan 8.240 nan 0.000 0.479 191 D N 1.595 121.978 120.400 -0.027 0.000 2.385 191 D HA 0.431 5.071 4.640 -0.000 0.000 0.260 191 D C -0.524 175.748 176.300 -0.046 0.000 1.326 191 D CA -0.177 53.801 54.000 -0.038 0.000 1.023 191 D CB -0.327 40.445 40.800 -0.045 0.000 1.083 191 D HN 0.342 nan 8.370 nan 0.000 0.517 192 L N 1.499 122.700 121.223 -0.036 0.000 2.415 192 L HA 0.453 4.793 4.340 -0.000 0.000 0.256 192 L C -0.825 176.033 176.870 -0.021 0.000 1.010 192 L CA -0.950 53.870 54.840 -0.033 0.000 0.826 192 L CB 2.462 44.512 42.059 -0.014 0.000 1.405 192 L HN 0.154 nan 8.230 nan 0.000 0.410 193 D N 1.242 121.636 120.400 -0.010 0.000 2.192 193 D HA 0.453 5.093 4.640 -0.000 0.000 0.246 193 D C -0.932 175.397 176.300 0.048 0.000 1.042 193 D CA -0.466 53.546 54.000 0.020 0.000 0.847 193 D CB 1.651 42.476 40.800 0.041 0.000 1.186 193 D HN 0.175 nan 8.370 nan 0.000 0.461 194 K N 2.933 123.362 120.400 0.048 0.000 2.535 194 K HA 0.407 4.727 4.320 -0.000 0.000 0.253 194 K C -1.756 174.889 176.600 0.076 0.000 0.953 194 K CA -0.850 55.471 56.287 0.058 0.000 0.863 194 K CB 1.030 33.550 32.500 0.033 0.000 1.111 194 K HN 0.307 nan 8.250 nan 0.000 0.431 195 L N 4.291 125.584 121.223 0.116 0.000 2.287 195 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 195 L C -0.873 176.084 176.870 0.145 0.000 1.022 195 L CA 0.208 55.144 54.840 0.159 0.000 0.814 195 L CB 1.495 43.687 42.059 0.223 0.000 1.217 195 L HN 0.676 nan 8.230 nan 0.000 0.420 196 T N 4.294 118.929 114.554 0.135 0.000 2.864 196 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 196 T C -0.659 174.137 174.700 0.160 0.000 1.011 196 T CA -0.619 61.543 62.100 0.104 0.000 0.975 196 T CB 0.667 69.553 68.868 0.030 0.000 0.962 196 T HN 0.807 nan 8.240 nan 0.000 0.448 197 L N 2.725 124.058 121.223 0.184 0.000 2.305 197 L HA 0.818 5.158 4.340 -0.000 0.000 0.284 197 L C -0.575 176.387 176.870 0.153 0.000 1.013 197 L CA -1.076 53.891 54.840 0.212 0.000 0.819 197 L CB 1.236 43.412 42.059 0.196 0.000 1.227 197 L HN 0.522 nan 8.230 nan 0.000 0.417 198 R N 5.067 125.635 120.500 0.113 0.000 2.254 198 R HA 0.650 4.989 4.340 -0.000 0.000 0.318 198 R C -1.120 175.233 176.300 0.087 0.000 1.031 198 R CA -0.194 55.930 56.100 0.039 0.000 0.905 198 R CB 1.133 31.475 30.300 0.069 0.000 1.050 198 R HN 0.603 nan 8.270 nan 0.000 0.456 199 I N 1.755 122.375 120.570 0.082 0.000 2.465 199 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 199 I C -0.668 175.535 176.117 0.145 0.000 1.014 199 I CA -0.591 60.794 61.300 0.142 0.000 1.093 199 I CB 1.289 39.390 38.000 0.170 0.000 1.267 199 I HN 0.341 nan 8.210 nan 0.000 0.431 200 W N 4.474 125.900 121.300 0.211 0.000 2.529 200 W HA 0.628 5.288 4.660 -0.000 0.000 0.321 200 W C -0.540 176.040 176.519 0.102 0.000 1.047 200 W CA -0.507 56.925 57.345 0.145 0.000 1.216 200 W CB 2.416 31.892 29.460 0.027 0.000 1.357 200 W HN 0.466 nan 8.180 nan 0.000 0.489 201 T N -0.885 113.883 114.554 0.357 0.000 2.876 201 T HA 0.116 4.466 4.350 -0.000 0.000 0.289 201 T C 0.751 175.549 174.700 0.164 0.000 1.014 201 T CA -0.663 61.564 62.100 0.212 0.000 0.986 201 T CB 2.144 71.109 68.868 0.162 0.000 1.021 201 T HN 0.404 nan 8.240 nan 0.000 0.458 202 D N 0.798 121.261 120.400 0.104 0.000 2.263 202 D HA 0.049 4.689 4.640 -0.000 0.000 0.208 202 D C 1.603 177.938 176.300 0.059 0.000 0.971 202 D CA 1.459 55.498 54.000 0.065 0.000 0.867 202 D CB -0.501 40.323 40.800 0.040 0.000 0.929 202 D HN 1.122 nan 8.370 nan 0.000 0.492 203 G N -0.501 108.338 108.800 0.065 0.000 2.481 203 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.200 203 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.200 203 G C 1.150 176.063 174.900 0.021 0.000 1.012 203 G CA 0.712 45.842 45.100 0.051 0.000 0.676 203 G HN 0.419 nan 8.290 nan 0.000 0.488 204 S N -0.104 115.593 115.700 -0.005 0.000 2.368 204 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 204 S C 1.510 176.083 174.600 -0.045 0.000 1.044 204 S CA 3.098 61.262 58.200 -0.060 0.000 1.062 204 S CB -0.515 62.634 63.200 -0.084 0.000 0.931 204 S HN 1.913 nan 8.310 nan 0.000 0.440 205 V N -2.172 117.738 119.914 -0.007 0.000 3.166 205 V HA 0.767 4.887 4.120 -0.000 0.000 0.317 205 V C 0.026 176.148 176.094 0.047 0.000 1.136 205 V CA -0.625 61.681 62.300 0.010 0.000 1.035 205 V CB 1.293 33.120 31.823 0.006 0.000 1.110 205 V HN 0.159 nan 8.190 nan 0.000 0.450 206 T N 1.001 115.589 114.554 0.057 0.000 2.943 206 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 206 T C -1.964 172.803 174.700 0.112 0.000 1.015 206 T CA -1.435 60.716 62.100 0.086 0.000 1.042 206 T CB 1.717 70.635 68.868 0.084 0.000 1.055 206 T HN 0.751 nan 8.240 nan 0.000 0.500 207 P HA -0.097 nan 4.420 nan 0.000 0.216 207 P C 1.540 178.967 177.300 0.212 0.000 1.153 207 P CA 0.460 63.691 63.100 0.217 0.000 0.858 207 P CB 0.094 31.959 31.700 0.276 0.000 0.789 208 L N 0.340 121.747 121.223 0.308 0.000 2.017 208 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 208 L C 2.077 178.964 176.870 0.029 0.000 1.073 208 L CA 1.920 56.895 54.840 0.224 0.000 0.745 208 L CB -1.683 40.597 42.059 0.369 0.000 0.894 208 L HN -0.022 nan 8.230 nan 0.000 0.432 209 E N -0.609 119.625 120.200 0.057 0.000 2.049 209 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 209 E C 2.160 178.753 176.600 -0.011 0.000 1.007 209 E CA 1.415 57.826 56.400 0.019 0.000 0.809 209 E CB -0.326 29.391 29.700 0.028 0.000 0.749 209 E HN 0.627 nan 8.360 nan 0.000 0.450 210 A N 1.323 124.144 122.820 0.001 0.000 1.873 210 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 210 A C 2.212 179.763 177.584 -0.055 0.000 1.193 210 A CA 1.571 53.602 52.037 -0.009 0.000 0.629 210 A CB -0.835 18.180 19.000 0.025 0.000 0.826 210 A HN 0.261 nan 8.150 nan 0.000 0.447 211 L N 0.691 121.845 121.223 -0.116 0.000 1.990 211 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 211 L C 2.021 178.800 176.870 -0.152 0.000 1.072 211 L CA 2.628 57.351 54.840 -0.195 0.000 0.755 211 L CB -1.082 40.707 42.059 -0.449 0.000 0.889 211 L HN 0.580 nan 8.230 nan 0.000 0.432 212 N N -1.393 117.227 118.700 -0.132 0.000 2.069 212 N HA -0.260 4.480 4.740 -0.000 0.000 0.191 212 N C 1.819 177.280 175.510 -0.082 0.000 1.031 212 N CA 1.599 54.586 53.050 -0.105 0.000 0.852 212 N CB -0.041 38.404 38.487 -0.072 0.000 1.018 212 N HN 0.575 nan 8.380 nan 0.000 0.423 213 Q N 0.283 120.046 119.800 -0.060 0.000 2.096 213 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 213 Q C 2.173 178.146 176.000 -0.044 0.000 0.982 213 Q CA 1.557 57.333 55.803 -0.046 0.000 0.850 213 Q CB -0.130 28.590 28.738 -0.031 0.000 0.901 213 Q HN 0.417 nan 8.270 nan 0.000 0.422 214 A N 0.374 123.165 122.820 -0.049 0.000 1.851 214 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 214 A C 2.294 179.848 177.584 -0.051 0.000 1.195 214 A CA 1.607 53.619 52.037 -0.042 0.000 0.622 214 A CB -1.138 17.828 19.000 -0.056 0.000 0.831 214 A HN 0.274 nan 8.150 nan 0.000 0.444 215 V N 0.043 119.908 119.914 -0.081 0.000 2.469 215 V HA -0.218 3.901 4.120 -0.000 0.000 0.251 215 V C 2.584 178.629 176.094 -0.081 0.000 1.064 215 V CA 2.500 64.746 62.300 -0.092 0.000 1.066 215 V CB -0.534 31.212 31.823 -0.129 0.000 0.667 215 V HN 0.586 nan 8.190 nan 0.000 0.461 216 E N 0.010 120.164 120.200 -0.077 0.000 2.047 216 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 216 E C 2.066 178.624 176.600 -0.069 0.000 0.987 216 E CA 1.727 58.080 56.400 -0.078 0.000 0.799 216 E CB -0.242 29.414 29.700 -0.072 0.000 0.752 216 E HN 0.682 nan 8.360 nan 0.000 0.449 217 I N 1.032 121.582 120.570 -0.033 0.000 2.335 217 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 217 I C 2.493 178.667 176.117 0.095 0.000 1.129 217 I CA 0.479 61.786 61.300 0.011 0.000 1.402 217 I CB -0.287 37.757 38.000 0.072 0.000 1.069 217 I HN 0.111 nan 8.210 nan 0.000 0.424 218 L N 0.757 122.012 121.223 0.054 0.000 2.044 218 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 218 L C 2.567 179.439 176.870 0.004 0.000 1.075 218 L CA 1.710 56.584 54.840 0.057 0.000 0.747 218 L CB -0.741 41.308 42.059 -0.017 0.000 0.903 218 L HN 0.051 nan 8.230 nan 0.000 0.435 219 R N -0.129 120.332 120.500 -0.065 0.000 2.073 219 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 219 R C 2.173 178.375 176.300 -0.163 0.000 1.134 219 R CA 1.914 57.948 56.100 -0.110 0.000 0.952 219 R CB -0.250 29.979 30.300 -0.119 0.000 0.850 219 R HN 0.558 nan 8.270 nan 0.000 0.433 220 E N -0.860 119.215 120.200 -0.209 0.000 2.130 220 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 220 E C 1.919 178.149 176.600 -0.616 0.000 0.998 220 E CA 1.103 57.261 56.400 -0.403 0.000 0.806 220 E CB -0.133 29.350 29.700 -0.362 0.000 0.738 220 E HN 0.486 nan 8.360 nan 0.000 0.459 221 H N -0.369 118.599 119.070 -0.171 0.000 2.470 221 H HA -0.024 4.532 4.556 -0.000 0.000 0.289 221 H C 1.986 177.342 175.328 0.047 0.000 1.033 221 H CA 0.631 56.721 56.048 0.070 0.000 1.331 221 H CB 0.138 29.995 29.762 0.158 0.000 1.414 221 H HN 0.094 nan 8.280 nan 0.000 0.545 222 L N 1.187 122.415 121.223 0.009 0.000 2.376 222 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 222 L C 2.438 179.273 176.870 -0.059 0.000 1.133 222 L CA 1.390 56.176 54.840 -0.090 0.000 0.816 222 L CB -0.428 41.537 42.059 -0.158 0.000 0.933 222 L HN 0.303 nan 8.230 nan 0.000 0.449 223 T N -5.050 109.426 114.554 -0.130 0.000 3.067 223 T HA -0.120 4.230 4.350 -0.000 0.000 0.257 223 T C 1.537 176.253 174.700 0.027 0.000 1.105 223 T CA 0.365 62.394 62.100 -0.118 0.000 1.104 223 T CB -0.490 68.220 68.868 -0.263 0.000 0.925 223 T HN 0.197 nan 8.240 nan 0.000 0.498 224 Y N 0.339 120.749 120.300 0.184 0.000 2.632 224 Y HA 0.325 4.875 4.550 -0.000 0.000 0.301 224 Y C 0.852 176.867 175.900 0.192 0.000 1.172 224 Y CA -1.207 56.994 58.100 0.168 0.000 1.328 224 Y CB -0.836 37.728 38.460 0.172 0.000 1.016 224 Y HN 0.288 nan 8.280 nan 0.000 0.529 225 F N -1.610 118.418 119.950 0.131 0.000 2.664 225 F HA 0.103 4.630 4.527 0.000 0.000 0.301 225 F C 2.084 177.914 175.800 0.050 0.000 1.126 225 F CA -0.173 57.874 58.000 0.077 0.000 1.373 225 F CB -0.162 38.866 39.000 0.046 0.000 1.042 225 F HN -0.074 nan 8.300 nan 0.000 0.535 226 S N 0.777 116.592 115.700 0.191 0.000 2.317 226 S HA -0.061 4.409 4.470 -0.000 0.000 0.212 226 S C 0.816 175.458 174.600 0.070 0.000 1.030 226 S CA 0.377 58.645 58.200 0.114 0.000 0.970 226 S CB -0.511 62.742 63.200 0.089 0.000 0.928 226 S HN 0.543 nan 8.310 nan 0.000 0.451 227 N N 2.320 121.051 118.700 0.052 0.000 2.437 227 N HA 0.384 5.123 4.740 -0.000 0.000 0.243 227 N C -2.867 172.645 175.510 0.003 0.000 1.041 227 N CA -1.244 51.822 53.050 0.025 0.000 0.940 227 N CB 0.802 39.303 38.487 0.022 0.000 1.133 227 N HN 0.186 nan 8.380 nan 0.000 0.506 228 P HA 0.145 nan 4.420 nan 0.000 0.273 228 P C -0.611 176.678 177.300 -0.018 0.000 1.250 228 P CA -0.142 62.949 63.100 -0.015 0.000 0.793 228 P CB 0.712 32.410 31.700 -0.003 0.000 1.011 229 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 229 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481