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 1km2_1_A DATA FIRST_RESID 12 DATA SEQUENCE MNRLILAMDL MNRDDALRVT GEVREYIDTV KIGYPLVLSE GMDIIAEFRK DATA SEQUENCE RFGCRIIADF KVADIPETNE KICRATFKAG ADAIIVHGFP GADSVRACLN DATA SEQUENCE VAEEMGREVF LLTEMSHPGA EMFIQGAADE IARMGVDLGV KNYVGPSTRP DATA SEQUENCE ERLSRLREII GQDSFLISPG VGAAGGDPGE TLRFADAIIV GRSIYLADNP DATA SEQUENCE AAAAAGIIES I 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.350 176.300 0.084 0.000 1.140 12 M CA 0.000 55.344 55.300 0.073 0.000 0.988 12 M CB 0.000 32.636 32.600 0.060 0.000 1.302 13 N N 2.513 121.260 118.700 0.078 0.000 2.778 13 N HA -0.218 4.523 4.740 0.001 0.000 0.249 13 N C -0.536 175.015 175.510 0.069 0.000 1.069 13 N CA 1.244 54.340 53.050 0.077 0.000 0.831 13 N CB -0.799 37.748 38.487 0.100 0.000 1.142 13 N HN 0.812 nan 8.380 nan 0.000 0.573 14 R N -2.408 118.141 120.500 0.083 0.000 3.758 14 R HA -0.201 4.139 4.340 0.001 0.000 0.299 14 R C -0.967 175.372 176.300 0.065 0.000 1.182 14 R CA 0.935 57.086 56.100 0.085 0.000 0.809 14 R CB -1.494 28.843 30.300 0.061 0.000 1.249 14 R HN 0.327 nan 8.270 nan 0.000 0.497 15 L N 0.827 122.092 121.223 0.069 0.000 2.381 15 L HA 0.574 4.914 4.340 0.001 0.000 0.274 15 L C -0.567 176.337 176.870 0.058 0.000 0.988 15 L CA -0.640 54.231 54.840 0.052 0.000 0.824 15 L CB 1.626 43.713 42.059 0.047 0.000 1.263 15 L HN 0.095 nan 8.230 nan 0.000 0.410 16 I N 5.477 126.072 120.570 0.041 0.000 2.406 16 I HA 0.318 4.489 4.170 0.001 0.000 0.290 16 I C -0.783 175.349 176.117 0.025 0.000 0.999 16 I CA -0.902 60.417 61.300 0.032 0.000 1.124 16 I CB 1.877 39.884 38.000 0.012 0.000 1.289 16 I HN 0.476 nan 8.210 nan 0.000 0.441 17 L N 7.008 128.251 121.223 0.033 0.000 2.319 17 L HA 0.526 4.866 4.340 0.001 0.000 0.280 17 L C 0.290 177.188 176.870 0.046 0.000 1.099 17 L CA 0.135 55.004 54.840 0.047 0.000 0.828 17 L CB 0.975 43.065 42.059 0.052 0.000 1.150 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.281 129.147 122.820 0.078 0.000 2.506 18 A HA 0.438 4.758 4.320 0.001 0.000 0.320 18 A C -0.002 177.657 177.584 0.125 0.000 1.424 18 A CA -0.509 51.574 52.037 0.077 0.000 1.044 18 A CB -0.333 18.724 19.000 0.095 0.000 1.140 18 A HN 0.748 nan 8.150 nan 0.000 0.538 19 M N 3.108 122.712 119.600 0.007 0.000 2.725 19 M HA 0.234 4.714 4.480 0.001 0.000 0.322 19 M C -0.635 175.540 176.300 -0.207 0.000 1.393 19 M CA -0.794 54.453 55.300 -0.088 0.000 1.452 19 M CB -0.478 32.094 32.600 -0.048 0.000 1.242 19 M HN 0.510 nan 8.290 nan 0.000 0.487 20 D N 3.578 123.751 120.400 -0.377 0.000 2.424 20 D HA 0.165 4.806 4.640 0.001 0.000 0.220 20 D C 0.121 176.145 176.300 -0.461 0.000 1.150 20 D CA 0.142 53.953 54.000 -0.316 0.000 0.831 20 D CB 0.179 40.941 40.800 -0.064 0.000 0.981 20 D HN 0.470 nan 8.370 nan 0.000 0.500 21 L N 0.322 121.181 121.223 -0.606 0.000 2.467 21 L HA 0.177 4.517 4.340 0.001 0.000 0.270 21 L C 1.722 178.492 176.870 -0.165 0.000 1.205 21 L CA 0.018 54.639 54.840 -0.365 0.000 0.828 21 L CB 0.799 42.693 42.059 -0.276 0.000 1.101 21 L HN -0.210 nan 8.230 nan 0.000 0.479 22 M N 1.162 120.710 119.600 -0.088 0.000 2.382 22 M HA 0.074 4.554 4.480 0.001 0.000 0.247 22 M C -0.159 176.132 176.300 -0.014 0.000 1.104 22 M CA 0.090 55.365 55.300 -0.043 0.000 1.030 22 M CB 0.053 32.638 32.600 -0.025 0.000 1.424 22 M HN 0.692 nan 8.290 nan 0.000 0.486 23 N N -0.587 118.110 118.700 -0.004 0.000 2.314 23 N HA 0.280 5.020 4.740 0.001 0.000 0.304 23 N C 0.304 175.844 175.510 0.049 0.000 1.073 23 N CA -0.818 52.244 53.050 0.021 0.000 0.822 23 N CB 1.135 39.634 38.487 0.021 0.000 1.280 23 N HN -0.059 nan 8.380 nan 0.000 0.489 24 R N 1.161 121.703 120.500 0.069 0.000 2.096 24 R HA -0.200 4.140 4.340 0.001 0.000 0.240 24 R C 0.258 176.629 176.300 0.119 0.000 1.139 24 R CA 2.038 58.210 56.100 0.120 0.000 0.952 24 R CB -0.299 30.065 30.300 0.107 0.000 0.854 24 R HN 0.703 nan 8.270 nan 0.000 0.436 25 D N 0.443 120.889 120.400 0.077 0.000 2.117 25 D HA -0.148 4.492 4.640 0.001 0.000 0.197 25 D C 1.469 177.810 176.300 0.068 0.000 0.987 25 D CA 1.309 55.348 54.000 0.065 0.000 0.829 25 D CB -0.356 40.471 40.800 0.045 0.000 0.961 25 D HN 0.317 nan 8.370 nan 0.000 0.460 26 D N 0.458 120.894 120.400 0.060 0.000 2.117 26 D HA -0.049 4.592 4.640 0.001 0.000 0.198 26 D C 2.037 178.378 176.300 0.068 0.000 0.982 26 D CA 1.054 55.086 54.000 0.053 0.000 0.828 26 D CB -0.255 40.566 40.800 0.035 0.000 0.967 26 D HN 0.120 nan 8.370 nan 0.000 0.464 27 A N 0.869 123.748 122.820 0.098 0.000 1.902 27 A HA -0.116 4.204 4.320 0.001 0.000 0.217 27 A C 2.392 180.109 177.584 0.221 0.000 1.181 27 A CA 0.905 53.047 52.037 0.175 0.000 0.623 27 A CB -0.771 18.381 19.000 0.254 0.000 0.818 27 A HN 0.185 nan 8.150 nan 0.000 0.443 28 L N -1.158 120.178 121.223 0.187 0.000 2.056 28 L HA -0.158 4.182 4.340 0.001 0.000 0.207 28 L C 2.799 179.722 176.870 0.088 0.000 1.078 28 L CA 1.627 56.535 54.840 0.115 0.000 0.749 28 L CB -0.486 41.635 42.059 0.103 0.000 0.901 28 L HN 0.473 nan 8.230 nan 0.000 0.433 29 R N 0.174 120.716 120.500 0.070 0.000 2.070 29 R HA -0.156 4.185 4.340 0.001 0.000 0.233 29 R C 2.213 178.527 176.300 0.023 0.000 1.137 29 R CA 1.858 57.988 56.100 0.050 0.000 0.945 29 R CB -0.266 30.063 30.300 0.048 0.000 0.845 29 R HN 0.141 nan 8.270 nan 0.000 0.430 30 V N 0.581 120.510 119.914 0.025 0.000 2.358 30 V HA -0.213 3.908 4.120 0.001 0.000 0.246 30 V C 2.286 178.348 176.094 -0.054 0.000 1.047 30 V CA 2.292 64.604 62.300 0.020 0.000 1.035 30 V CB -0.579 31.284 31.823 0.066 0.000 0.658 30 V HN 0.498 nan 8.190 nan 0.000 0.452 31 T N 0.392 114.857 114.554 -0.150 0.000 2.746 31 T HA -0.128 4.223 4.350 0.001 0.000 0.267 31 T C 1.911 176.264 174.700 -0.578 0.000 1.039 31 T CA 1.555 63.402 62.100 -0.421 0.000 1.142 31 T CB -0.643 67.798 68.868 -0.711 0.000 0.866 31 T HN 0.621 nan 8.240 nan 0.000 0.444 32 G N 1.176 109.741 108.800 -0.392 0.000 2.422 32 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 32 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 32 G C 1.435 176.311 174.900 -0.038 0.000 1.146 32 G CA 0.545 45.597 45.100 -0.081 0.000 0.769 32 G HN 0.514 nan 8.290 nan 0.000 0.547 33 E N -0.208 119.980 120.200 -0.021 0.000 2.204 33 E HA -0.060 4.291 4.350 0.001 0.000 0.194 33 E C 2.430 179.071 176.600 0.068 0.000 0.989 33 E CA 1.210 57.627 56.400 0.029 0.000 0.824 33 E CB 0.032 29.758 29.700 0.043 0.000 0.756 33 E HN 0.509 nan 8.360 nan 0.000 0.477 34 V N -1.461 118.479 119.914 0.045 0.000 3.483 34 V HA 0.244 4.364 4.120 0.001 0.000 0.301 34 V C 1.729 177.876 176.094 0.089 0.000 1.389 34 V CA -0.100 62.301 62.300 0.168 0.000 1.101 34 V CB 0.439 32.344 31.823 0.136 0.000 0.971 34 V HN -0.041 nan 8.190 nan 0.000 0.434 35 R N 3.205 123.675 120.500 -0.050 0.000 2.127 35 R HA -0.195 4.146 4.340 0.001 0.000 0.238 35 R C 2.116 178.367 176.300 -0.082 0.000 1.134 35 R CA 2.362 58.418 56.100 -0.073 0.000 0.975 35 R CB -0.720 29.547 30.300 -0.055 0.000 0.865 35 R HN 0.845 nan 8.270 nan 0.000 0.447 36 E N -1.305 118.775 120.200 -0.199 0.000 2.333 36 E HA -0.221 4.129 4.350 0.001 0.000 0.198 36 E C 0.904 177.260 176.600 -0.407 0.000 1.007 36 E CA 1.219 57.416 56.400 -0.339 0.000 0.845 36 E CB -0.325 29.074 29.700 -0.501 0.000 0.766 36 E HN 0.586 nan 8.360 nan 0.000 0.507 37 Y N 1.247 121.545 120.300 -0.002 0.000 2.478 37 Y HA 0.288 4.838 4.550 0.001 0.000 0.261 37 Y C 1.374 177.278 175.900 0.006 0.000 1.127 37 Y CA -0.401 57.700 58.100 0.002 0.000 1.288 37 Y CB 0.354 38.813 38.460 -0.002 0.000 1.084 37 Y HN 0.128 nan 8.280 nan 0.000 0.530 38 I N -2.868 117.765 120.570 0.106 0.000 3.239 38 I HA 0.525 4.695 4.170 0.001 0.000 0.314 38 I C -0.461 175.686 176.117 0.050 0.000 1.126 38 I CA -0.941 60.407 61.300 0.079 0.000 0.973 38 I CB 2.587 40.629 38.000 0.069 0.000 1.252 38 I HN -0.092 nan 8.210 nan 0.000 0.463 39 D N -0.641 119.793 120.400 0.057 0.000 2.523 39 D HA 0.157 4.797 4.640 0.001 0.000 0.269 39 D C -0.435 175.904 176.300 0.065 0.000 1.374 39 D CA 0.054 54.088 54.000 0.057 0.000 0.820 39 D CB 0.461 41.290 40.800 0.049 0.000 1.211 39 D HN 0.570 nan 8.370 nan 0.000 0.502 40 T N 0.409 115.002 114.554 0.065 0.000 2.928 40 T HA 0.556 4.907 4.350 0.001 0.000 0.296 40 T C -0.885 173.844 174.700 0.047 0.000 1.000 40 T CA -0.529 61.608 62.100 0.061 0.000 0.989 40 T CB 2.456 71.365 68.868 0.068 0.000 1.005 40 T HN -0.094 nan 8.240 nan 0.000 0.442 41 V N 3.353 123.296 119.914 0.048 0.000 2.495 41 V HA 0.520 4.640 4.120 0.001 0.000 0.298 41 V C 0.028 176.105 176.094 -0.028 0.000 1.031 41 V CA -0.972 61.351 62.300 0.037 0.000 0.871 41 V CB 1.953 33.849 31.823 0.121 0.000 0.988 41 V HN 0.733 nan 8.190 nan 0.000 0.432 42 K N 5.113 125.478 120.400 -0.058 0.000 2.253 42 K HA 0.611 4.931 4.320 0.001 0.000 0.277 42 K C -1.120 175.399 176.600 -0.133 0.000 1.053 42 K CA -0.398 55.817 56.287 -0.120 0.000 0.892 42 K CB 0.744 33.174 32.500 -0.117 0.000 1.102 42 K HN 0.626 nan 8.250 nan 0.000 0.469 43 I N 3.597 124.053 120.570 -0.189 0.000 2.404 43 I HA 0.365 4.535 4.170 0.001 0.000 0.293 43 I C 0.568 176.598 176.117 -0.144 0.000 0.992 43 I CA -0.656 60.525 61.300 -0.199 0.000 1.149 43 I CB 1.954 39.793 38.000 -0.269 0.000 1.315 43 I HN 0.779 nan 8.210 nan 0.000 0.446 44 G N 3.493 112.257 108.800 -0.060 0.000 3.175 44 G HA2 0.308 4.268 3.960 0.001 0.000 0.255 44 G HA3 0.308 4.268 3.960 0.001 0.000 0.255 44 G C 0.091 175.037 174.900 0.077 0.000 1.352 44 G CA -0.260 44.849 45.100 0.015 0.000 1.037 44 G HN 0.585 nan 8.290 nan 0.000 0.556 45 Y N 0.341 120.689 120.300 0.080 0.000 2.352 45 Y HA -0.043 4.507 4.550 0.001 0.000 0.292 45 Y C -0.003 175.860 175.900 -0.061 0.000 1.136 45 Y CA 0.827 58.881 58.100 -0.077 0.000 1.227 45 Y CB -0.444 37.925 38.460 -0.151 0.000 0.991 45 Y HN 0.310 nan 8.280 nan 0.000 0.545 46 P HA -0.216 nan 4.420 nan 0.000 0.215 46 P C 1.556 178.858 177.300 0.004 0.000 1.153 46 P CA 1.291 64.411 63.100 0.033 0.000 0.853 46 P CB 0.041 31.744 31.700 0.005 0.000 0.788 47 L N -1.156 120.058 121.223 -0.015 0.000 2.127 47 L HA -0.018 4.322 4.340 0.001 0.000 0.203 47 L C 2.154 179.020 176.870 -0.007 0.000 1.080 47 L CA 1.570 56.386 54.840 -0.040 0.000 0.768 47 L CB -1.079 40.913 42.059 -0.112 0.000 0.924 47 L HN -0.225 nan 8.230 nan 0.000 0.444 48 V N -0.068 119.867 119.914 0.035 0.000 2.407 48 V HA -0.260 3.860 4.120 0.001 0.000 0.248 48 V C 2.445 178.562 176.094 0.039 0.000 1.055 48 V CA 1.828 64.165 62.300 0.062 0.000 1.049 48 V CB -0.459 31.452 31.823 0.146 0.000 0.662 48 V HN 0.408 nan 8.190 nan 0.000 0.455 49 L N -0.693 120.550 121.223 0.033 0.000 2.395 49 L HA -0.039 4.301 4.340 0.001 0.000 0.218 49 L C 2.283 179.140 176.870 -0.020 0.000 1.130 49 L CA 0.876 55.701 54.840 -0.025 0.000 0.826 49 L CB -0.342 41.674 42.059 -0.071 0.000 0.941 49 L HN 0.301 nan 8.230 nan 0.000 0.451 50 S N -0.963 114.734 115.700 -0.005 0.000 2.441 50 S HA 0.027 4.498 4.470 0.001 0.000 0.224 50 S C 1.519 176.121 174.600 0.003 0.000 1.043 50 S CA 0.476 58.673 58.200 -0.005 0.000 0.948 50 S CB 0.279 63.476 63.200 -0.005 0.000 0.810 50 S HN 0.346 nan 8.310 nan 0.000 0.504 51 E N 0.370 120.576 120.200 0.011 0.000 2.539 51 E HA 0.349 4.700 4.350 0.001 0.000 0.215 51 E C 0.729 177.345 176.600 0.026 0.000 0.965 51 E CA 0.233 56.646 56.400 0.022 0.000 1.019 51 E CB 1.055 30.777 29.700 0.035 0.000 1.059 51 E HN 0.405 nan 8.360 nan 0.000 0.496 52 G N 1.677 110.490 108.800 0.022 0.000 2.663 52 G HA2 -0.201 3.759 3.960 0.001 0.000 0.686 52 G HA3 -0.201 3.759 3.960 0.001 0.000 0.686 52 G C 0.563 175.489 174.900 0.044 0.000 1.246 52 G CA -0.231 44.886 45.100 0.027 0.000 0.795 52 G HN -0.079 nan 8.290 nan 0.000 0.627 53 M N 0.355 119.987 119.600 0.053 0.000 2.358 53 M HA -0.037 4.444 4.480 0.001 0.000 0.264 53 M C 1.838 178.179 176.300 0.069 0.000 1.064 53 M CA 1.631 56.978 55.300 0.080 0.000 1.093 53 M CB -0.890 31.763 32.600 0.088 0.000 1.401 53 M HN 0.614 nan 8.290 nan 0.000 0.440 54 D N 0.311 120.745 120.400 0.058 0.000 2.309 54 D HA -0.101 4.540 4.640 0.001 0.000 0.212 54 D C 1.757 178.103 176.300 0.077 0.000 0.968 54 D CA 0.586 54.622 54.000 0.060 0.000 0.882 54 D CB -0.266 40.564 40.800 0.050 0.000 0.918 54 D HN 0.286 nan 8.370 nan 0.000 0.503 55 I N 0.522 121.136 120.570 0.074 0.000 2.567 55 I HA -0.185 3.986 4.170 0.001 0.000 0.257 55 I C 1.892 178.067 176.117 0.096 0.000 1.184 55 I CA 0.743 62.104 61.300 0.102 0.000 1.451 55 I CB 0.030 38.049 38.000 0.032 0.000 1.089 55 I HN -0.041 nan 8.210 nan 0.000 0.441 56 I N 0.040 120.637 120.570 0.045 0.000 2.202 56 I HA -0.270 3.900 4.170 0.001 0.000 0.242 56 I C 2.558 178.745 176.117 0.117 0.000 1.091 56 I CA 1.337 62.660 61.300 0.039 0.000 1.368 56 I CB -0.618 37.394 38.000 0.020 0.000 1.058 56 I HN 0.239 nan 8.210 nan 0.000 0.410 57 A N 0.104 122.984 122.820 0.099 0.000 1.930 57 A HA -0.250 4.070 4.320 0.001 0.000 0.217 57 A C 2.285 179.931 177.584 0.103 0.000 1.175 57 A CA 1.797 53.888 52.037 0.090 0.000 0.627 57 A CB -0.608 18.430 19.000 0.064 0.000 0.815 57 A HN 0.508 nan 8.150 nan 0.000 0.443 58 E N -1.225 119.055 120.200 0.133 0.000 2.051 58 E HA -0.193 4.157 4.350 0.001 0.000 0.192 58 E C 1.642 178.314 176.600 0.120 0.000 0.991 58 E CA 1.279 57.744 56.400 0.109 0.000 0.799 58 E CB -0.248 29.535 29.700 0.138 0.000 0.748 58 E HN 0.533 nan 8.360 nan 0.000 0.449 59 F N 0.999 120.972 119.950 0.038 0.000 2.102 59 F HA -0.072 4.456 4.527 0.001 0.000 0.298 59 F C 2.681 178.555 175.800 0.123 0.000 1.105 59 F CA 1.507 59.601 58.000 0.156 0.000 1.239 59 F CB -0.457 38.692 39.000 0.250 0.000 0.991 59 F HN -0.031 nan 8.300 nan 0.000 0.474 60 R N 0.495 121.162 120.500 0.278 0.000 2.091 60 R HA -0.221 4.119 4.340 0.001 0.000 0.238 60 R C 2.365 178.708 176.300 0.072 0.000 1.136 60 R CA 1.980 58.179 56.100 0.166 0.000 0.959 60 R CB -0.253 30.118 30.300 0.118 0.000 0.856 60 R HN 0.225 nan 8.270 nan 0.000 0.437 61 K N 0.074 120.483 120.400 0.016 0.000 2.007 61 K HA -0.179 4.141 4.320 0.001 0.000 0.206 61 K C 2.248 178.764 176.600 -0.140 0.000 1.047 61 K CA 1.413 57.673 56.287 -0.045 0.000 0.937 61 K CB -0.158 32.315 32.500 -0.044 0.000 0.718 61 K HN 0.047 nan 8.250 nan 0.000 0.438 62 R N -0.602 119.719 120.500 -0.299 0.000 2.096 62 R HA -0.092 4.248 4.340 0.001 0.000 0.235 62 R C 1.509 177.433 176.300 -0.627 0.000 1.127 62 R CA 1.755 57.510 56.100 -0.575 0.000 0.968 62 R CB -0.092 29.630 30.300 -0.964 0.000 0.861 62 R HN 0.252 nan 8.270 nan 0.000 0.440 63 F N -1.102 118.803 119.950 -0.075 0.000 2.704 63 F HA 0.340 4.868 4.527 0.001 0.000 0.304 63 F C 1.362 177.151 175.800 -0.018 0.000 1.094 63 F CA 0.125 58.088 58.000 -0.061 0.000 1.275 63 F CB 0.893 39.845 39.000 -0.081 0.000 1.073 63 F HN 0.205 nan 8.300 nan 0.000 0.586 64 G N 1.153 110.015 108.800 0.104 0.000 2.283 64 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 64 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 64 G C -0.118 174.844 174.900 0.104 0.000 1.029 64 G CA 0.148 45.295 45.100 0.078 0.000 0.840 64 G HN 0.377 nan 8.290 nan 0.000 0.505 65 C N -0.024 119.368 119.300 0.153 0.000 2.399 65 C HA 0.768 5.229 4.460 0.001 0.000 0.348 65 C C 0.945 176.003 174.990 0.114 0.000 1.183 65 C CA -1.298 57.800 59.018 0.133 0.000 2.023 65 C CB 1.352 29.189 27.740 0.162 0.000 2.361 65 C HN 0.555 nan 8.230 nan 0.000 0.521 66 R N 1.733 122.282 120.500 0.083 0.000 2.539 66 R HA 0.483 4.823 4.340 0.001 0.000 0.275 66 R C -0.639 175.699 176.300 0.063 0.000 1.077 66 R CA -0.140 55.999 56.100 0.064 0.000 1.097 66 R CB 0.421 30.751 30.300 0.050 0.000 1.018 66 R HN 0.510 nan 8.270 nan 0.000 0.483 67 I N 4.405 125.002 120.570 0.044 0.000 2.418 67 I HA 0.362 4.532 4.170 0.001 0.000 0.287 67 I C 0.303 176.388 176.117 -0.054 0.000 1.008 67 I CA -0.734 60.567 61.300 0.002 0.000 1.104 67 I CB 1.443 39.447 38.000 0.007 0.000 1.264 67 I HN 0.404 nan 8.210 nan 0.000 0.438 68 I N 5.136 125.633 120.570 -0.121 0.000 2.321 68 I HA 0.398 4.568 4.170 0.001 0.000 0.291 68 I C 0.604 176.537 176.117 -0.306 0.000 0.998 68 I CA -0.582 60.593 61.300 -0.208 0.000 1.227 68 I CB 1.722 39.531 38.000 -0.319 0.000 1.368 68 I HN 0.624 nan 8.210 nan 0.000 0.466 69 A N 4.765 127.328 122.820 -0.429 0.000 2.310 69 A HA 0.191 4.512 4.320 0.001 0.000 0.300 69 A C -0.128 176.996 177.584 -0.767 0.000 1.269 69 A CA -0.346 51.186 52.037 -0.842 0.000 0.909 69 A CB -0.006 18.180 19.000 -1.357 0.000 1.144 69 A HN 0.676 nan 8.150 nan 0.000 0.540 70 D N 3.068 123.166 120.400 -0.503 0.000 2.563 70 D HA 0.213 4.853 4.640 0.001 0.000 0.222 70 D C 0.032 176.272 176.300 -0.099 0.000 1.145 70 D CA -0.085 53.759 54.000 -0.260 0.000 1.001 70 D CB -0.561 40.139 40.800 -0.168 0.000 1.049 70 D HN 0.548 nan 8.370 nan 0.000 0.515 71 F N 1.425 121.147 119.950 -0.379 0.000 2.727 71 F HA 0.079 4.606 4.527 0.001 0.000 0.302 71 F C 1.077 176.826 175.800 -0.085 0.000 1.097 71 F CA -0.845 56.863 58.000 -0.487 0.000 1.330 71 F CB 0.384 39.110 39.000 -0.457 0.000 1.084 71 F HN -0.018 nan 8.300 nan 0.000 0.578 72 K N 1.169 121.618 120.400 0.082 0.000 3.177 72 K HA -0.187 4.134 4.320 0.001 0.000 0.266 72 K C -0.392 176.345 176.600 0.228 0.000 0.937 72 K CA 0.087 56.411 56.287 0.063 0.000 0.702 72 K CB -2.243 30.342 32.500 0.142 0.000 1.365 72 K HN 0.073 nan 8.250 nan 0.000 0.466 73 V N 0.250 120.273 119.914 0.182 0.000 2.509 73 V HA 0.119 4.239 4.120 0.001 0.000 0.297 73 V C 1.242 177.468 176.094 0.220 0.000 1.014 73 V CA 1.075 63.492 62.300 0.194 0.000 1.127 73 V CB 0.906 32.812 31.823 0.138 0.000 0.925 73 V HN 0.525 nan 8.190 nan 0.000 0.480 74 A N 3.810 126.746 122.820 0.192 0.000 3.165 74 A HA 0.416 4.736 4.320 0.001 0.000 0.212 74 A C -0.229 177.413 177.584 0.097 0.000 0.935 74 A CA -0.434 51.704 52.037 0.168 0.000 1.100 74 A CB 0.047 19.150 19.000 0.172 0.000 1.260 74 A HN 0.719 nan 8.150 nan 0.000 0.532 75 D N 0.010 120.460 120.400 0.084 0.000 2.689 75 D HA 0.539 5.179 4.640 0.001 0.000 0.255 75 D C 0.475 176.803 176.300 0.046 0.000 1.113 75 D CA -0.349 53.682 54.000 0.053 0.000 1.115 75 D CB 1.587 42.413 40.800 0.043 0.000 1.334 75 D HN 0.478 nan 8.370 nan 0.000 0.621 76 I N -1.844 118.744 120.570 0.031 0.000 3.004 76 I HA 0.217 4.388 4.170 0.001 0.000 0.287 76 I C -1.818 174.318 176.117 0.031 0.000 1.144 76 I CA -1.316 60.000 61.300 0.026 0.000 1.353 76 I CB 0.363 38.373 38.000 0.016 0.000 1.417 76 I HN 0.112 nan 8.210 nan 0.000 0.602 77 P HA -0.187 nan 4.420 nan 0.000 0.216 77 P C 1.116 178.435 177.300 0.031 0.000 1.157 77 P CA 1.770 64.889 63.100 0.031 0.000 0.880 77 P CB 0.098 31.813 31.700 0.025 0.000 0.791 78 E N -1.420 118.795 120.200 0.024 0.000 2.110 78 E HA -0.123 4.227 4.350 0.001 0.000 0.193 78 E C 1.970 178.585 176.600 0.024 0.000 0.988 78 E CA 1.609 58.023 56.400 0.023 0.000 0.804 78 E CB -1.139 28.571 29.700 0.017 0.000 0.745 78 E HN 0.233 nan 8.360 nan 0.000 0.458 79 T N 0.583 115.151 114.554 0.023 0.000 2.896 79 T HA -0.042 4.308 4.350 0.001 0.000 0.263 79 T C 1.453 176.173 174.700 0.033 0.000 1.050 79 T CA 0.886 62.999 62.100 0.023 0.000 1.140 79 T CB -0.196 68.682 68.868 0.018 0.000 0.877 79 T HN 0.069 nan 8.240 nan 0.000 0.457 80 N N 1.447 120.171 118.700 0.041 0.000 2.104 80 N HA -0.075 4.665 4.740 0.001 0.000 0.190 80 N C 1.885 177.423 175.510 0.046 0.000 1.024 80 N CA 1.037 54.117 53.050 0.051 0.000 0.853 80 N CB -0.223 38.299 38.487 0.058 0.000 1.008 80 N HN 0.536 nan 8.380 nan 0.000 0.424 81 E N 0.616 120.843 120.200 0.045 0.000 2.077 81 E HA -0.147 4.203 4.350 0.001 0.000 0.193 81 E C 1.733 178.359 176.600 0.044 0.000 0.989 81 E CA 0.976 57.407 56.400 0.051 0.000 0.800 81 E CB -0.033 29.696 29.700 0.049 0.000 0.746 81 E HN 0.405 nan 8.360 nan 0.000 0.452 82 K N 0.543 120.964 120.400 0.035 0.000 2.057 82 K HA -0.107 4.213 4.320 0.001 0.000 0.207 82 K C 2.206 178.821 176.600 0.025 0.000 1.049 82 K CA 1.006 57.310 56.287 0.030 0.000 0.931 82 K CB -0.128 32.386 32.500 0.023 0.000 0.714 82 K HN 0.101 nan 8.250 nan 0.000 0.440 83 I N 0.824 121.411 120.570 0.028 0.000 2.163 83 I HA -0.373 3.798 4.170 0.001 0.000 0.243 83 I C 2.405 178.514 176.117 -0.013 0.000 1.085 83 I CA 1.035 62.359 61.300 0.039 0.000 1.347 83 I CB -0.385 37.660 38.000 0.075 0.000 1.044 83 I HN 0.270 nan 8.210 nan 0.000 0.408 84 C N 0.097 119.358 119.300 -0.065 0.000 2.429 84 C HA -0.142 4.318 4.460 0.001 0.000 0.277 84 C C 2.954 177.798 174.990 -0.243 0.000 1.262 84 C CA 0.740 59.596 59.018 -0.271 0.000 1.733 84 C CB -1.182 26.491 27.740 -0.111 0.000 2.010 84 C HN 0.449 nan 8.230 nan 0.000 0.483 85 R N 1.112 121.609 120.500 -0.005 0.000 2.081 85 R HA -0.125 4.216 4.340 0.001 0.000 0.235 85 R C 2.230 178.563 176.300 0.055 0.000 1.131 85 R CA 1.764 57.915 56.100 0.085 0.000 0.960 85 R CB -0.385 29.965 30.300 0.084 0.000 0.856 85 R HN 0.486 nan 8.270 nan 0.000 0.436 86 A N -0.386 122.448 122.820 0.023 0.000 1.933 86 A HA -0.113 4.207 4.320 0.001 0.000 0.218 86 A C 2.110 179.718 177.584 0.039 0.000 1.175 86 A CA 1.917 53.978 52.037 0.041 0.000 0.628 86 A CB -0.680 18.347 19.000 0.045 0.000 0.814 86 A HN 0.444 nan 8.150 nan 0.000 0.444 87 T N -0.461 114.070 114.554 -0.039 0.000 2.777 87 T HA -0.055 4.296 4.350 0.001 0.000 0.266 87 T C 1.464 176.112 174.700 -0.087 0.000 1.040 87 T CA 1.457 63.502 62.100 -0.090 0.000 1.141 87 T CB -0.379 68.330 68.868 -0.265 0.000 0.868 87 T HN 0.397 nan 8.240 nan 0.000 0.444 88 F N 1.628 121.598 119.950 0.032 0.000 2.259 88 F HA 0.175 4.702 4.527 0.001 0.000 0.298 88 F C 2.262 178.075 175.800 0.022 0.000 1.088 88 F CA 0.172 58.181 58.000 0.014 0.000 1.358 88 F CB -0.579 38.429 39.000 0.013 0.000 1.040 88 F HN 0.084 nan 8.300 nan 0.000 0.505 89 K N 0.774 121.290 120.400 0.193 0.000 2.147 89 K HA -0.117 4.203 4.320 0.001 0.000 0.205 89 K C 2.012 178.671 176.600 0.099 0.000 1.049 89 K CA 1.221 57.582 56.287 0.123 0.000 0.936 89 K CB -0.241 32.314 32.500 0.091 0.000 0.722 89 K HN 0.167 nan 8.250 nan 0.000 0.446 90 A N -0.035 122.842 122.820 0.096 0.000 2.209 90 A HA 0.140 4.461 4.320 0.001 0.000 0.212 90 A C 1.414 179.047 177.584 0.081 0.000 1.158 90 A CA 1.048 53.134 52.037 0.081 0.000 0.742 90 A CB -0.445 18.606 19.000 0.084 0.000 0.790 90 A HN 0.628 nan 8.150 nan 0.000 0.472 91 G N -2.493 106.368 108.800 0.103 0.000 2.179 91 G HA2 0.147 4.108 3.960 0.001 0.000 0.220 91 G HA3 0.147 4.108 3.960 0.001 0.000 0.220 91 G C 0.416 175.376 174.900 0.099 0.000 0.990 91 G CA 0.120 45.276 45.100 0.093 0.000 0.646 91 G HN 1.536 nan 8.290 nan 0.000 0.517 92 A N 0.356 123.244 122.820 0.113 0.000 2.462 92 A HA 0.523 4.844 4.320 0.001 0.000 0.243 92 A C 1.172 178.867 177.584 0.186 0.000 1.076 92 A CA 0.868 52.960 52.037 0.091 0.000 0.773 92 A CB 0.283 19.267 19.000 -0.026 0.000 1.010 92 A HN 0.234 nan 8.150 nan 0.000 0.493 93 D N 0.498 120.963 120.400 0.109 0.000 2.249 93 D HA 0.258 4.899 4.640 0.001 0.000 0.205 93 D C 0.694 177.081 176.300 0.145 0.000 0.962 93 D CA 1.729 55.782 54.000 0.088 0.000 0.860 93 D CB 0.287 41.121 40.800 0.057 0.000 0.955 93 D HN 0.708 nan 8.370 nan 0.000 0.505 94 A N 0.134 123.084 122.820 0.218 0.000 2.609 94 A HA 0.661 4.981 4.320 0.001 0.000 0.291 94 A C -1.626 176.076 177.584 0.197 0.000 1.096 94 A CA -0.591 51.637 52.037 0.318 0.000 0.684 94 A CB 1.833 21.063 19.000 0.383 0.000 1.282 94 A HN 0.071 nan 8.150 nan 0.000 0.412 95 I N 0.671 121.371 120.570 0.217 0.000 2.686 95 I HA 0.571 4.742 4.170 0.001 0.000 0.295 95 I C -1.393 174.747 176.117 0.039 0.000 1.114 95 I CA -1.099 60.172 61.300 -0.048 0.000 1.038 95 I CB 1.563 39.445 38.000 -0.197 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.314 127.839 120.570 -0.075 0.000 2.342 96 I HA 0.341 4.512 4.170 0.001 0.000 0.291 96 I C -0.696 175.416 176.117 -0.009 0.000 1.010 96 I CA -0.538 60.753 61.300 -0.016 0.000 1.308 96 I CB 1.466 39.404 38.000 -0.102 0.000 1.400 96 I HN 0.197 nan 8.210 nan 0.000 0.488 97 V N 5.825 125.755 119.914 0.027 0.000 2.604 97 V HA 0.317 4.437 4.120 0.001 0.000 0.305 97 V C 0.002 176.127 176.094 0.051 0.000 1.043 97 V CA -0.821 61.510 62.300 0.052 0.000 0.888 97 V CB 1.773 33.642 31.823 0.077 0.000 0.995 97 V HN 0.553 nan 8.190 nan 0.000 0.429 98 H N 2.518 121.654 119.070 0.109 0.000 2.652 98 H HA 0.218 4.774 4.556 0.001 0.000 0.349 98 H C 1.027 176.438 175.328 0.139 0.000 1.099 98 H CA 0.871 56.999 56.048 0.133 0.000 1.417 98 H CB 1.904 31.753 29.762 0.144 0.000 1.457 98 H HN 0.838 nan 8.280 nan 0.000 0.568 99 G N 2.617 111.615 108.800 0.330 0.000 2.796 99 G HA2 -0.157 3.803 3.960 0.001 0.000 0.210 99 G HA3 -0.157 3.803 3.960 0.001 0.000 0.210 99 G C 1.340 176.375 174.900 0.224 0.000 1.146 99 G CA -0.215 45.023 45.100 0.230 0.000 0.779 99 G HN 0.517 nan 8.290 nan 0.000 0.535 100 F N 2.236 122.261 119.950 0.124 0.000 2.250 100 F HA 0.063 4.590 4.527 0.001 0.000 0.301 100 F C -0.146 175.667 175.800 0.022 0.000 1.077 100 F CA 0.604 58.635 58.000 0.053 0.000 1.348 100 F CB -0.366 38.637 39.000 0.005 0.000 1.040 100 F HN 0.114 nan 8.300 nan 0.000 0.509 101 P HA 0.190 nan 4.420 nan 0.000 0.242 101 P C -0.077 177.220 177.300 -0.006 0.000 1.197 101 P CA 1.073 64.206 63.100 0.054 0.000 0.765 101 P CB -0.088 31.665 31.700 0.087 0.000 0.936 102 G N -1.174 107.615 108.800 -0.017 0.000 2.555 102 G HA2 0.070 4.030 3.960 0.001 0.000 0.686 102 G HA3 0.070 4.030 3.960 0.001 0.000 0.686 102 G C 0.708 175.613 174.900 0.008 0.000 1.275 102 G CA -0.476 44.607 45.100 -0.028 0.000 0.871 102 G HN 0.067 nan 8.290 nan 0.000 0.603 103 A N -0.253 122.568 122.820 0.002 0.000 1.930 103 A HA 0.076 4.396 4.320 0.001 0.000 0.217 103 A C 2.162 179.758 177.584 0.020 0.000 1.175 103 A CA 2.606 54.653 52.037 0.016 0.000 0.627 103 A CB -0.577 18.430 19.000 0.010 0.000 0.815 103 A HN 1.405 nan 8.150 nan 0.000 0.443 104 D N -0.239 120.170 120.400 0.015 0.000 2.144 104 D HA -0.094 4.547 4.640 0.001 0.000 0.200 104 D C 1.812 178.128 176.300 0.028 0.000 0.978 104 D CA 1.635 55.646 54.000 0.018 0.000 0.833 104 D CB -0.912 39.895 40.800 0.012 0.000 0.961 104 D HN 0.286 nan 8.370 nan 0.000 0.470 105 S N -0.366 115.354 115.700 0.033 0.000 2.383 105 S HA -0.055 4.415 4.470 0.001 0.000 0.227 105 S C 2.186 176.820 174.600 0.056 0.000 1.026 105 S CA 0.760 58.988 58.200 0.047 0.000 0.981 105 S CB -0.155 63.078 63.200 0.055 0.000 0.818 105 S HN 0.197 nan 8.310 nan 0.000 0.472 106 V N 1.774 121.720 119.914 0.054 0.000 2.379 106 V HA -0.073 4.047 4.120 0.001 0.000 0.245 106 V C 2.469 178.591 176.094 0.045 0.000 1.044 106 V CA 1.573 63.906 62.300 0.055 0.000 1.036 106 V CB -0.571 31.282 31.823 0.050 0.000 0.664 106 V HN 0.266 nan 8.190 nan 0.000 0.453 107 R N 1.466 121.988 120.500 0.037 0.000 2.105 107 R HA -0.115 4.225 4.340 0.001 0.000 0.239 107 R C 2.102 178.426 176.300 0.041 0.000 1.135 107 R CA 1.919 58.039 56.100 0.033 0.000 0.967 107 R CB -1.028 29.287 30.300 0.026 0.000 0.861 107 R HN 0.444 nan 8.270 nan 0.000 0.442 108 A N -0.436 122.411 122.820 0.044 0.000 1.908 108 A HA -0.180 4.140 4.320 0.001 0.000 0.218 108 A C 2.535 180.160 177.584 0.068 0.000 1.181 108 A CA 1.688 53.755 52.037 0.050 0.000 0.627 108 A CB -1.050 17.979 19.000 0.047 0.000 0.818 108 A HN 0.547 nan 8.150 nan 0.000 0.445 109 C N -0.868 118.477 119.300 0.074 0.000 2.453 109 C HA 0.003 4.463 4.460 0.001 0.000 0.277 109 C C 2.608 177.672 174.990 0.123 0.000 1.262 109 C CA 0.861 59.941 59.018 0.103 0.000 1.718 109 C CB -1.520 26.276 27.740 0.094 0.000 2.031 109 C HN 0.627 nan 8.230 nan 0.000 0.480 110 L N 1.183 122.452 121.223 0.078 0.000 2.079 110 L HA -0.190 4.151 4.340 0.001 0.000 0.210 110 L C 2.241 179.141 176.870 0.051 0.000 1.081 110 L CA 1.694 56.566 54.840 0.053 0.000 0.752 110 L CB -0.834 41.239 42.059 0.024 0.000 0.896 110 L HN 0.528 nan 8.230 nan 0.000 0.433 111 N N -0.701 118.031 118.700 0.054 0.000 2.120 111 N HA -0.159 4.581 4.740 0.001 0.000 0.188 111 N C 1.818 177.365 175.510 0.062 0.000 1.024 111 N CA 1.079 54.157 53.050 0.046 0.000 0.852 111 N CB -0.014 38.499 38.487 0.043 0.000 1.003 111 N HN 0.056 nan 8.380 nan 0.000 0.424 112 V N 1.318 121.297 119.914 0.108 0.000 2.427 112 V HA -0.162 3.958 4.120 0.001 0.000 0.248 112 V C 2.348 178.530 176.094 0.146 0.000 1.051 112 V CA 1.734 64.128 62.300 0.157 0.000 1.048 112 V CB -0.830 31.130 31.823 0.228 0.000 0.666 112 V HN 0.327 nan 8.190 nan 0.000 0.456 113 A N -0.249 122.660 122.820 0.149 0.000 1.933 113 A HA -0.283 4.038 4.320 0.001 0.000 0.218 113 A C 2.301 179.797 177.584 -0.146 0.000 1.175 113 A CA 2.058 54.033 52.037 -0.102 0.000 0.628 113 A CB -0.471 18.522 19.000 -0.012 0.000 0.814 113 A HN 0.637 nan 8.150 nan 0.000 0.444 114 E N -0.328 119.840 120.200 -0.053 0.000 2.072 114 E HA -0.240 4.111 4.350 0.001 0.000 0.191 114 E C 2.035 178.604 176.600 -0.052 0.000 0.985 114 E CA 1.248 57.616 56.400 -0.054 0.000 0.801 114 E CB -0.195 29.491 29.700 -0.023 0.000 0.750 114 E HN 0.756 nan 8.360 nan 0.000 0.452 115 E N -0.190 119.995 120.200 -0.025 0.000 2.110 115 E HA -0.180 4.171 4.350 0.001 0.000 0.193 115 E C 1.663 178.241 176.600 -0.037 0.000 0.988 115 E CA 1.220 57.612 56.400 -0.014 0.000 0.804 115 E CB 0.044 29.757 29.700 0.020 0.000 0.745 115 E HN 0.344 nan 8.360 nan 0.000 0.458 116 M N -0.915 118.637 119.600 -0.081 0.000 2.371 116 M HA 0.212 4.693 4.480 0.001 0.000 0.246 116 M C 0.857 177.037 176.300 -0.199 0.000 1.103 116 M CA 0.515 55.742 55.300 -0.123 0.000 1.010 116 M CB 1.340 33.876 32.600 -0.106 0.000 1.457 116 M HN 0.239 nan 8.290 nan 0.000 0.486 117 G N 2.163 110.848 108.800 -0.191 0.000 2.246 117 G HA2 -0.210 3.751 3.960 0.001 0.000 0.273 117 G HA3 -0.210 3.751 3.960 0.001 0.000 0.273 117 G C -0.073 174.673 174.900 -0.257 0.000 1.055 117 G CA 0.035 45.028 45.100 -0.178 0.000 0.851 117 G HN 0.347 nan 8.290 nan 0.000 0.500 118 R N -0.498 119.752 120.500 -0.418 0.000 3.084 118 R HA 0.770 5.110 4.340 0.001 0.000 0.234 118 R C 0.107 176.215 176.300 -0.321 0.000 1.433 118 R CA -0.729 55.060 56.100 -0.519 0.000 1.053 118 R CB 0.647 30.149 30.300 -1.330 0.000 1.449 118 R HN 0.462 nan 8.270 nan 0.000 0.505 119 E N 0.058 120.158 120.200 -0.167 0.000 2.312 119 E HA 0.473 4.824 4.350 0.001 0.000 0.267 119 E C -0.998 175.691 176.600 0.149 0.000 0.894 119 E CA -0.968 55.418 56.400 -0.023 0.000 0.773 119 E CB 2.828 32.518 29.700 -0.016 0.000 1.241 119 E HN 0.025 nan 8.360 nan 0.000 0.432 120 V N 2.602 122.557 119.914 0.067 0.000 2.459 120 V HA 0.361 4.481 4.120 0.001 0.000 0.295 120 V C -1.002 175.081 176.094 -0.020 0.000 1.029 120 V CA -0.574 61.794 62.300 0.112 0.000 0.874 120 V CB 0.669 32.526 31.823 0.057 0.000 0.985 120 V HN 0.506 nan 8.190 nan 0.000 0.438 121 F N 4.655 124.586 119.950 -0.032 0.000 2.427 121 F HA 0.553 5.081 4.527 0.001 0.000 0.346 121 F C -0.099 175.637 175.800 -0.107 0.000 1.120 121 F CA -0.682 57.274 58.000 -0.073 0.000 1.033 121 F CB 1.690 40.678 39.000 -0.020 0.000 1.126 121 F HN 0.285 nan 8.300 nan 0.000 0.462 122 L N 5.646 126.811 121.223 -0.097 0.000 2.265 122 L HA 0.474 4.814 4.340 0.001 0.000 0.288 122 L C -0.960 175.959 176.870 0.081 0.000 1.058 122 L CA -0.632 54.180 54.840 -0.048 0.000 0.809 122 L CB 0.751 42.705 42.059 -0.175 0.000 1.179 122 L HN 0.519 nan 8.230 nan 0.000 0.429 123 L N 5.049 126.320 121.223 0.080 0.000 2.278 123 L HA 0.373 4.713 4.340 0.001 0.000 0.287 123 L C 1.107 178.079 176.870 0.170 0.000 1.072 123 L CA 0.855 55.746 54.840 0.084 0.000 0.819 123 L CB 0.934 42.941 42.059 -0.085 0.000 1.176 123 L HN 0.911 nan 8.230 nan 0.000 0.435 124 T N 0.833 115.503 114.554 0.194 0.000 3.046 124 T HA 0.204 4.555 4.350 0.001 0.000 0.242 124 T C 0.483 175.293 174.700 0.184 0.000 1.018 124 T CA 0.243 62.467 62.100 0.207 0.000 1.131 124 T CB -0.021 68.965 68.868 0.196 0.000 0.904 124 T HN 0.584 nan 8.240 nan 0.000 0.459 125 E N -0.019 120.265 120.200 0.140 0.000 2.308 125 E HA 0.535 4.886 4.350 0.001 0.000 0.275 125 E C -1.196 175.466 176.600 0.103 0.000 0.890 125 E CA -0.742 55.723 56.400 0.109 0.000 0.754 125 E CB 1.933 31.669 29.700 0.061 0.000 1.207 125 E HN 0.253 nan 8.360 nan 0.000 0.426 126 M N 1.816 121.484 119.600 0.114 0.000 2.283 126 M HA 0.183 4.663 4.480 0.001 0.000 0.314 126 M C 1.214 177.572 176.300 0.096 0.000 1.153 126 M CA -0.165 55.229 55.300 0.157 0.000 1.084 126 M CB 1.429 34.222 32.600 0.320 0.000 1.468 126 M HN 0.719 nan 8.290 nan 0.000 0.474 127 S N -0.961 114.834 115.700 0.158 0.000 2.503 127 S HA 0.009 4.479 4.470 0.001 0.000 0.217 127 S C 0.621 175.267 174.600 0.078 0.000 0.999 127 S CA -0.167 58.088 58.200 0.091 0.000 0.914 127 S CB -0.367 62.885 63.200 0.085 0.000 0.782 127 S HN 0.772 nan 8.310 nan 0.000 0.520 128 H N 0.963 120.039 119.070 0.010 0.000 2.544 128 H HA 0.432 4.989 4.556 0.001 0.000 0.365 128 H C -2.301 173.024 175.328 -0.005 0.000 1.268 128 H CA -1.785 54.266 56.048 0.005 0.000 1.400 128 H CB -0.528 29.240 29.762 0.011 0.000 1.538 128 H HN -0.078 nan 8.280 nan 0.000 0.597 129 P HA -0.101 nan 4.420 nan 0.000 0.216 129 P C 1.731 178.881 177.300 -0.251 0.000 1.153 129 P CA 2.347 65.362 63.100 -0.142 0.000 0.858 129 P CB -0.416 31.260 31.700 -0.041 0.000 0.789 130 G N -0.128 108.524 108.800 -0.248 0.000 2.501 130 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 130 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 130 G C 1.556 176.253 174.900 -0.338 0.000 1.114 130 G CA 0.716 45.703 45.100 -0.187 0.000 0.757 130 G HN 0.344 nan 8.290 nan 0.000 0.559 131 A N 0.782 123.172 122.820 -0.718 0.000 2.070 131 A HA -0.006 4.314 4.320 0.001 0.000 0.220 131 A C 2.082 179.537 177.584 -0.215 0.000 1.159 131 A CA 1.597 53.390 52.037 -0.406 0.000 0.656 131 A CB -0.244 18.518 19.000 -0.397 0.000 0.800 131 A HN 0.500 nan 8.150 nan 0.000 0.453 132 E N -0.668 119.399 120.200 -0.221 0.000 2.274 132 E HA -0.080 4.271 4.350 0.001 0.000 0.194 132 E C 1.856 178.334 176.600 -0.203 0.000 0.996 132 E CA 0.745 57.047 56.400 -0.164 0.000 0.840 132 E CB -0.221 29.392 29.700 -0.144 0.000 0.772 132 E HN 0.690 nan 8.360 nan 0.000 0.491 133 M N -0.620 118.800 119.600 -0.299 0.000 2.086 133 M HA -0.109 4.371 4.480 0.001 0.000 0.261 133 M C 1.197 177.063 176.300 -0.722 0.000 1.067 133 M CA 1.877 56.828 55.300 -0.582 0.000 1.116 133 M CB 0.008 32.145 32.600 -0.772 0.000 1.348 133 M HN 0.135 nan 8.290 nan 0.000 0.407 134 F N -2.234 117.679 119.950 -0.061 0.000 2.671 134 F HA 0.238 4.766 4.527 0.001 0.000 0.303 134 F C 1.802 177.588 175.800 -0.024 0.000 0.935 134 F CA -0.351 57.631 58.000 -0.029 0.000 1.136 134 F CB 0.036 38.987 39.000 -0.081 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.694 121.282 120.570 0.030 0.000 2.202 135 I HA -0.276 3.895 4.170 0.001 0.000 0.242 135 I C 2.583 178.777 176.117 0.130 0.000 1.091 135 I CA 1.541 62.855 61.300 0.024 0.000 1.368 135 I CB -0.392 37.581 38.000 -0.045 0.000 1.058 135 I HN 0.235 nan 8.210 nan 0.000 0.410 136 Q N 1.080 120.910 119.800 0.051 0.000 2.112 136 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 136 Q C 2.197 178.241 176.000 0.072 0.000 0.987 136 Q CA 2.099 57.926 55.803 0.041 0.000 0.858 136 Q CB -0.369 28.360 28.738 -0.015 0.000 0.905 136 Q HN 0.575 nan 8.270 nan 0.000 0.420 137 G N -0.489 108.366 108.800 0.092 0.000 2.470 137 G HA2 -0.139 3.821 3.960 0.001 0.000 0.220 137 G HA3 -0.139 3.821 3.960 0.001 0.000 0.220 137 G C 1.154 176.132 174.900 0.131 0.000 1.121 137 G CA 0.750 45.910 45.100 0.100 0.000 0.766 137 G HN 0.476 nan 8.290 nan 0.000 0.553 138 A N -0.003 122.943 122.820 0.209 0.000 2.303 138 A HA 0.705 5.026 4.320 0.001 0.000 0.217 138 A C 2.450 180.135 177.584 0.168 0.000 1.205 138 A CA 1.181 53.337 52.037 0.197 0.000 0.875 138 A CB -0.083 19.107 19.000 0.316 0.000 0.910 138 A HN 0.489 nan 8.150 nan 0.000 0.501 139 A N 0.919 123.837 122.820 0.162 0.000 1.908 139 A HA -0.217 4.103 4.320 0.001 0.000 0.218 139 A C 1.671 179.308 177.584 0.087 0.000 1.181 139 A CA 2.078 54.196 52.037 0.134 0.000 0.627 139 A CB -0.500 18.560 19.000 0.100 0.000 0.818 139 A HN 0.407 nan 8.150 nan 0.000 0.445 140 D N -0.804 119.628 120.400 0.055 0.000 2.117 140 D HA -0.134 4.506 4.640 0.001 0.000 0.197 140 D C 1.901 178.222 176.300 0.034 0.000 0.987 140 D CA 1.437 55.453 54.000 0.027 0.000 0.829 140 D CB -0.364 40.442 40.800 0.010 0.000 0.961 140 D HN 0.707 nan 8.370 nan 0.000 0.460 141 E N 0.033 120.258 120.200 0.041 0.000 2.106 141 E HA -0.111 4.239 4.350 0.001 0.000 0.192 141 E C 2.213 178.841 176.600 0.048 0.000 0.984 141 E CA 0.424 56.843 56.400 0.032 0.000 0.806 141 E CB -0.009 29.701 29.700 0.017 0.000 0.750 141 E HN 0.248 nan 8.360 nan 0.000 0.458 142 I N 0.695 121.311 120.570 0.077 0.000 2.226 142 I HA -0.255 3.916 4.170 0.001 0.000 0.245 142 I C 2.506 178.704 176.117 0.136 0.000 1.100 142 I CA 0.973 62.338 61.300 0.109 0.000 1.374 142 I CB -0.267 37.835 38.000 0.170 0.000 1.057 142 I HN 0.153 nan 8.210 nan 0.000 0.413 143 A N 0.637 123.531 122.820 0.122 0.000 1.898 143 A HA -0.193 4.128 4.320 0.001 0.000 0.216 143 A C 2.394 180.035 177.584 0.095 0.000 1.181 143 A CA 1.369 53.479 52.037 0.122 0.000 0.620 143 A CB -0.526 18.474 19.000 -0.000 0.000 0.819 143 A HN 0.282 nan 8.150 nan 0.000 0.442 144 R N -1.288 119.244 120.500 0.053 0.000 2.081 144 R HA -0.110 4.231 4.340 0.001 0.000 0.235 144 R C 2.348 178.686 176.300 0.064 0.000 1.131 144 R CA 1.656 57.779 56.100 0.040 0.000 0.960 144 R CB -0.363 29.951 30.300 0.022 0.000 0.856 144 R HN 0.715 nan 8.270 nan 0.000 0.436 145 M N -0.109 119.533 119.600 0.071 0.000 2.117 145 M HA -0.114 4.367 4.480 0.001 0.000 0.262 145 M C 2.015 178.372 176.300 0.095 0.000 1.065 145 M CA 2.197 57.536 55.300 0.066 0.000 1.114 145 M CB -0.353 32.280 32.600 0.055 0.000 1.361 145 M HN 0.241 nan 8.290 nan 0.000 0.408 146 G N -0.192 108.702 108.800 0.157 0.000 2.440 146 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 146 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 146 G C 1.333 176.357 174.900 0.207 0.000 1.154 146 G CA 1.134 46.353 45.100 0.199 0.000 0.767 146 G HN 0.412 nan 8.290 nan 0.000 0.552 147 V N 1.411 121.452 119.914 0.211 0.000 2.343 147 V HA -0.156 3.964 4.120 0.001 0.000 0.247 147 V C 2.546 178.692 176.094 0.087 0.000 1.051 147 V CA 2.177 64.566 62.300 0.148 0.000 1.036 147 V CB -0.424 31.444 31.823 0.075 0.000 0.654 147 V HN 0.279 nan 8.190 nan 0.000 0.451 148 D N 0.070 120.510 120.400 0.067 0.000 2.178 148 D HA -0.100 4.541 4.640 0.001 0.000 0.201 148 D C 1.869 178.192 176.300 0.039 0.000 0.980 148 D CA 1.131 55.157 54.000 0.043 0.000 0.842 148 D CB -0.133 40.688 40.800 0.034 0.000 0.948 148 D HN 0.369 nan 8.370 nan 0.000 0.472 149 L N -0.821 120.429 121.223 0.045 0.000 2.591 149 L HA 0.186 4.527 4.340 0.001 0.000 0.228 149 L C 1.450 178.334 176.870 0.023 0.000 1.133 149 L CA 0.366 55.224 54.840 0.031 0.000 0.880 149 L CB 0.032 42.108 42.059 0.028 0.000 1.033 149 L HN 0.110 nan 8.230 nan 0.000 0.450 150 G N 0.068 108.890 108.800 0.036 0.000 2.141 150 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 150 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 150 G C 0.259 175.164 174.900 0.008 0.000 0.982 150 G CA -0.015 45.100 45.100 0.026 0.000 0.662 150 G HN 0.083 nan 8.290 nan 0.000 0.527 151 V N 0.882 120.797 119.914 0.001 0.000 2.655 151 V HA 0.316 4.437 4.120 0.001 0.000 0.300 151 V C 1.202 177.261 176.094 -0.059 0.000 1.044 151 V CA 0.630 62.859 62.300 -0.119 0.000 1.095 151 V CB 1.478 33.136 31.823 -0.275 0.000 0.952 151 V HN 0.243 nan 8.190 nan 0.000 0.485 152 K N 2.621 122.937 120.400 -0.140 0.000 2.402 152 K HA 0.311 4.632 4.320 0.001 0.000 0.204 152 K C -0.143 176.431 176.600 -0.042 0.000 1.056 152 K CA 0.008 56.298 56.287 0.005 0.000 1.069 152 K CB 0.418 32.906 32.500 -0.020 0.000 0.888 152 K HN 0.590 nan 8.250 nan 0.000 0.546 153 N N 0.512 118.973 118.700 -0.399 0.000 2.295 153 N HA 0.319 5.059 4.740 0.001 0.000 0.293 153 N C -1.219 173.950 175.510 -0.568 0.000 1.040 153 N CA -0.366 52.377 53.050 -0.511 0.000 0.840 153 N CB 1.651 39.329 38.487 -1.348 0.000 1.468 153 N HN -0.145 nan 8.380 nan 0.000 0.478 154 Y N -0.474 119.821 120.300 -0.008 0.000 2.581 154 Y HA 0.543 5.093 4.550 0.001 0.000 0.345 154 Y C -0.192 175.821 175.900 0.188 0.000 1.036 154 Y CA -0.890 57.271 58.100 0.103 0.000 1.042 154 Y CB 1.793 40.280 38.460 0.045 0.000 1.289 154 Y HN 0.085 nan 8.280 nan 0.000 0.471 155 V N 1.280 121.373 119.914 0.298 0.000 2.588 155 V HA 0.933 5.053 4.120 0.001 0.000 0.304 155 V C -0.115 176.063 176.094 0.140 0.000 1.042 155 V CA -0.599 61.809 62.300 0.179 0.000 0.877 155 V CB 1.454 33.346 31.823 0.115 0.000 0.996 155 V HN 0.938 nan 8.190 nan 0.000 0.425 156 G N 3.902 112.757 108.800 0.091 0.000 2.672 156 G HA2 0.768 4.729 3.960 0.001 0.000 0.292 156 G HA3 0.768 4.729 3.960 0.001 0.000 0.292 156 G C -3.288 171.638 174.900 0.044 0.000 1.375 156 G CA -1.544 43.595 45.100 0.065 0.000 0.890 156 G HN 0.492 nan 8.290 nan 0.000 0.476 157 P HA 0.147 nan 4.420 nan 0.000 0.282 157 P C 0.740 178.053 177.300 0.023 0.000 1.274 157 P CA 0.031 63.148 63.100 0.028 0.000 0.770 157 P CB 2.012 33.723 31.700 0.020 0.000 0.867 158 S N 3.244 118.962 115.700 0.029 0.000 2.402 158 S HA -0.112 4.358 4.470 0.001 0.000 0.229 158 S C 1.683 176.300 174.600 0.027 0.000 1.021 158 S CA 2.066 60.286 58.200 0.034 0.000 0.974 158 S CB -1.021 62.194 63.200 0.026 0.000 0.800 158 S HN 0.631 nan 8.310 nan 0.000 0.484 159 T N -0.489 114.075 114.554 0.017 0.000 3.051 159 T HA 0.102 4.453 4.350 0.001 0.000 0.269 159 T C 0.793 175.493 174.700 -0.001 0.000 1.127 159 T CA 0.395 62.500 62.100 0.008 0.000 1.107 159 T CB -0.286 68.585 68.868 0.005 0.000 0.898 159 T HN 0.358 nan 8.240 nan 0.000 0.517 160 R N 1.031 121.528 120.500 -0.006 0.000 2.639 160 R HA 0.276 4.617 4.340 0.001 0.000 0.273 160 R C -2.593 173.684 176.300 -0.038 0.000 1.732 160 R CA -1.698 54.388 56.100 -0.023 0.000 1.586 160 R CB 1.405 31.682 30.300 -0.038 0.000 1.263 160 R HN 0.151 nan 8.270 nan 0.000 0.615 161 P HA -0.239 nan 4.420 nan 0.000 0.219 161 P C 1.282 178.448 177.300 -0.223 0.000 1.146 161 P CA 1.056 64.144 63.100 -0.019 0.000 0.808 161 P CB 0.340 32.129 31.700 0.149 0.000 0.779 162 E N 0.057 120.169 120.200 -0.148 0.000 2.150 162 E HA -0.175 4.176 4.350 0.001 0.000 0.193 162 E C 1.678 178.145 176.600 -0.221 0.000 0.985 162 E CA 1.160 57.446 56.400 -0.191 0.000 0.814 162 E CB -0.612 29.032 29.700 -0.095 0.000 0.752 162 E HN 0.158 nan 8.360 nan 0.000 0.466 163 R N 0.265 120.669 120.500 -0.162 0.000 2.093 163 R HA 0.059 4.399 4.340 0.001 0.000 0.224 163 R C 2.452 178.646 176.300 -0.176 0.000 1.101 163 R CA 0.496 56.516 56.100 -0.133 0.000 0.979 163 R CB -0.956 29.298 30.300 -0.076 0.000 0.877 163 R HN 0.227 nan 8.270 nan 0.000 0.441 164 L N 0.967 122.061 121.223 -0.216 0.000 2.083 164 L HA -0.079 4.262 4.340 0.001 0.000 0.209 164 L C 2.398 179.014 176.870 -0.423 0.000 1.083 164 L CA 1.637 56.344 54.840 -0.222 0.000 0.752 164 L CB -0.692 41.293 42.059 -0.123 0.000 0.899 164 L HN 0.092 nan 8.230 nan 0.000 0.433 165 S N -0.924 114.291 115.700 -0.808 0.000 2.368 165 S HA -0.231 4.240 4.470 0.001 0.000 0.224 165 S C 2.276 176.661 174.600 -0.357 0.000 1.029 165 S CA 1.245 58.893 58.200 -0.920 0.000 0.988 165 S CB -0.290 62.277 63.200 -1.056 0.000 0.838 165 S HN 0.455 nan 8.310 nan 0.000 0.462 166 R N 1.020 121.360 120.500 -0.266 0.000 2.091 166 R HA 0.006 4.346 4.340 0.001 0.000 0.238 166 R C 2.157 178.380 176.300 -0.128 0.000 1.136 166 R CA 1.743 57.752 56.100 -0.151 0.000 0.959 166 R CB -1.269 28.961 30.300 -0.116 0.000 0.856 166 R HN 0.492 nan 8.270 nan 0.000 0.437 167 L N 0.498 121.638 121.223 -0.137 0.000 2.056 167 L HA -0.017 4.323 4.340 0.001 0.000 0.207 167 L C 2.257 179.039 176.870 -0.147 0.000 1.078 167 L CA 1.993 56.759 54.840 -0.124 0.000 0.749 167 L CB -0.723 41.281 42.059 -0.093 0.000 0.901 167 L HN 0.163 nan 8.230 nan 0.000 0.433 168 R N 0.280 120.708 120.500 -0.120 0.000 2.096 168 R HA -0.201 4.139 4.340 0.001 0.000 0.235 168 R C 2.238 178.498 176.300 -0.068 0.000 1.127 168 R CA 1.973 58.031 56.100 -0.070 0.000 0.968 168 R CB -0.649 29.670 30.300 0.032 0.000 0.861 168 R HN 0.659 nan 8.270 nan 0.000 0.440 169 E N -0.261 119.896 120.200 -0.072 0.000 2.077 169 E HA -0.165 4.185 4.350 0.001 0.000 0.193 169 E C 1.863 178.424 176.600 -0.065 0.000 0.989 169 E CA 1.674 58.043 56.400 -0.052 0.000 0.800 169 E CB -0.131 29.537 29.700 -0.053 0.000 0.746 169 E HN 0.458 nan 8.360 nan 0.000 0.452 170 I N 1.408 121.922 120.570 -0.092 0.000 2.202 170 I HA -0.230 3.940 4.170 0.001 0.000 0.242 170 I C 2.524 178.561 176.117 -0.133 0.000 1.091 170 I CA 1.014 62.256 61.300 -0.097 0.000 1.368 170 I CB -0.282 37.658 38.000 -0.099 0.000 1.058 170 I HN 0.312 nan 8.210 nan 0.000 0.410 171 I N -1.153 119.282 120.570 -0.224 0.000 3.251 171 I HA 0.314 4.484 4.170 0.001 0.000 0.277 171 I C 1.045 177.082 176.117 -0.133 0.000 1.268 171 I CA 0.408 61.532 61.300 -0.292 0.000 1.449 171 I CB -0.807 36.783 38.000 -0.682 0.000 1.083 171 I HN 0.241 nan 8.210 nan 0.000 0.464 172 G N 1.661 110.412 108.800 -0.082 0.000 2.746 172 G HA2 -0.194 3.767 3.960 0.001 0.000 0.685 172 G HA3 -0.194 3.767 3.960 0.001 0.000 0.685 172 G C -0.012 174.886 174.900 -0.003 0.000 1.350 172 G CA -0.060 45.023 45.100 -0.027 0.000 0.837 172 G HN 0.284 nan 8.290 nan 0.000 0.564 173 Q N -0.274 119.537 119.800 0.018 0.000 2.378 173 Q HA 0.016 4.356 4.340 0.001 0.000 0.205 173 Q C 1.658 177.691 176.000 0.054 0.000 0.954 173 Q CA 1.475 57.300 55.803 0.037 0.000 0.901 173 Q CB 0.115 28.875 28.738 0.035 0.000 0.981 173 Q HN 0.693 nan 8.270 nan 0.000 0.483 174 D N 0.432 120.862 120.400 0.051 0.000 2.323 174 D HA 0.021 4.661 4.640 0.001 0.000 0.209 174 D C 0.260 176.619 176.300 0.099 0.000 0.973 174 D CA 0.254 54.293 54.000 0.065 0.000 0.874 174 D CB 0.343 41.171 40.800 0.046 0.000 0.930 174 D HN -0.031 nan 8.370 nan 0.000 0.521 175 S N 0.343 116.106 115.700 0.107 0.000 2.592 175 S HA 0.209 4.680 4.470 0.001 0.000 0.271 175 S C -0.208 174.534 174.600 0.237 0.000 1.326 175 S CA -0.556 57.750 58.200 0.178 0.000 1.024 175 S CB 0.865 64.171 63.200 0.176 0.000 0.921 175 S HN 0.063 nan 8.310 nan 0.000 0.527 176 F N 2.852 122.860 119.950 0.095 0.000 2.410 176 F HA 0.615 5.142 4.527 0.001 0.000 0.349 176 F C -0.741 175.164 175.800 0.174 0.000 1.117 176 F CA -1.145 56.913 58.000 0.095 0.000 1.104 176 F CB 0.705 39.726 39.000 0.035 0.000 1.122 176 F HN 0.321 nan 8.300 nan 0.000 0.483 177 L N 8.884 129.934 121.223 -0.287 0.000 2.376 177 L HA 0.611 4.951 4.340 0.001 0.000 0.275 177 L C -1.108 175.582 176.870 -0.301 0.000 0.987 177 L CA -0.725 54.034 54.840 -0.135 0.000 0.828 177 L CB 1.347 43.392 42.059 -0.023 0.000 1.249 177 L HN 0.579 nan 8.230 nan 0.000 0.409 178 I N 1.003 121.495 120.570 -0.130 0.000 2.648 178 I HA 0.824 4.994 4.170 0.001 0.000 0.304 178 I C -0.656 175.445 176.117 -0.026 0.000 1.009 178 I CA -0.529 60.697 61.300 -0.124 0.000 1.114 178 I CB 2.171 40.114 38.000 -0.094 0.000 1.293 178 I HN 0.630 nan 8.210 nan 0.000 0.449 179 S N 5.908 121.592 115.700 -0.027 0.000 2.736 179 S HA 0.656 5.126 4.470 0.001 0.000 0.285 179 S C -2.818 171.783 174.600 0.002 0.000 1.163 179 S CA -1.073 57.129 58.200 0.003 0.000 1.025 179 S CB 1.764 64.975 63.200 0.018 0.000 1.030 179 S HN 0.667 nan 8.310 nan 0.000 0.486 180 P HA 0.608 nan 4.420 nan 0.000 0.286 180 P C 0.448 177.760 177.300 0.019 0.000 1.292 180 P CA 0.024 63.128 63.100 0.008 0.000 0.842 180 P CB 1.186 32.890 31.700 0.006 0.000 1.207 181 G N -1.456 107.354 108.800 0.016 0.000 2.148 181 G HA2 -0.136 3.825 3.960 0.001 0.000 0.203 181 G HA3 -0.136 3.825 3.960 0.001 0.000 0.203 181 G C -0.337 174.567 174.900 0.006 0.000 0.993 181 G CA -0.229 44.882 45.100 0.019 0.000 0.661 181 G HN 0.471 nan 8.290 nan 0.000 0.518 182 V N 0.654 120.567 119.914 -0.003 0.000 2.461 182 V HA 0.696 4.816 4.120 0.001 0.000 0.275 182 V C 1.533 177.612 176.094 -0.026 0.000 1.047 182 V CA 1.147 63.441 62.300 -0.011 0.000 0.955 182 V CB 0.525 32.342 31.823 -0.011 0.000 0.988 182 V HN 1.956 nan 8.190 nan 0.000 0.471 183 G N 4.946 113.730 108.800 -0.027 0.000 3.226 183 G HA2 -0.209 3.752 3.960 0.001 0.000 0.270 183 G HA3 -0.209 3.752 3.960 0.001 0.000 0.270 183 G C 1.160 176.036 174.900 -0.040 0.000 1.592 183 G CA 0.352 45.428 45.100 -0.040 0.000 1.055 183 G HN 1.319 nan 8.290 nan 0.000 0.582 184 A N 0.479 123.266 122.820 -0.056 0.000 1.917 184 A HA 0.263 4.583 4.320 0.001 0.000 0.219 184 A C 2.845 180.414 177.584 -0.026 0.000 1.182 184 A CA 3.816 55.823 52.037 -0.050 0.000 0.633 184 A CB -0.957 17.999 19.000 -0.073 0.000 0.819 184 A HN 2.226 nan 8.150 nan 0.000 0.448 185 A N -2.637 120.174 122.820 -0.015 0.000 2.208 185 A HA 0.411 4.731 4.320 0.001 0.000 0.209 185 A C 1.828 179.412 177.584 0.001 0.000 1.161 185 A CA 1.318 53.356 52.037 0.002 0.000 0.782 185 A CB -0.638 18.373 19.000 0.018 0.000 0.816 185 A HN 1.892 nan 8.150 nan 0.000 0.477 186 G N -2.155 106.641 108.800 -0.006 0.000 2.253 186 G HA2 -0.005 3.956 3.960 0.001 0.000 0.209 186 G HA3 -0.005 3.956 3.960 0.001 0.000 0.209 186 G C 0.751 175.650 174.900 -0.002 0.000 0.997 186 G CA 0.042 45.139 45.100 -0.005 0.000 0.640 186 G HN 1.346 nan 8.290 nan 0.000 0.496 187 G N 0.141 108.941 108.800 0.001 0.000 2.491 187 G HA2 0.441 4.402 3.960 0.001 0.000 0.242 187 G HA3 0.441 4.402 3.960 0.001 0.000 0.242 187 G C -0.530 174.371 174.900 0.002 0.000 1.266 187 G CA 0.715 45.819 45.100 0.006 0.000 0.844 187 G HN 0.418 nan 8.290 nan 0.000 0.571 188 D N 1.436 121.841 120.400 0.008 0.000 2.193 188 D HA 0.414 5.054 4.640 0.001 0.000 0.244 188 D C -1.374 174.927 176.300 0.002 0.000 1.064 188 D CA -1.822 52.179 54.000 0.002 0.000 0.845 188 D CB 2.203 43.006 40.800 0.005 0.000 1.148 188 D HN 0.020 nan 8.370 nan 0.000 0.464 189 P HA -0.068 nan 4.420 nan 0.000 0.213 189 P C 1.326 178.618 177.300 -0.013 0.000 1.170 189 P CA 1.339 64.433 63.100 -0.011 0.000 0.902 189 P CB 0.100 31.789 31.700 -0.019 0.000 0.789 190 G N -0.092 108.697 108.800 -0.019 0.000 2.421 190 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 190 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 190 G C 1.541 176.416 174.900 -0.043 0.000 1.171 190 G CA 0.659 45.740 45.100 -0.031 0.000 0.775 190 G HN 0.201 nan 8.290 nan 0.000 0.543 191 E N 0.374 120.561 120.200 -0.021 0.000 2.110 191 E HA -0.086 4.265 4.350 0.001 0.000 0.193 191 E C 2.787 179.398 176.600 0.018 0.000 0.988 191 E CA 1.329 57.723 56.400 -0.010 0.000 0.804 191 E CB -0.648 29.075 29.700 0.037 0.000 0.745 191 E HN 0.341 nan 8.360 nan 0.000 0.458 192 T N 1.716 116.296 114.554 0.043 0.000 2.788 192 T HA -0.062 4.288 4.350 0.001 0.000 0.268 192 T C 1.944 176.671 174.700 0.045 0.000 1.044 192 T CA 0.641 62.794 62.100 0.088 0.000 1.139 192 T CB -0.125 68.776 68.868 0.054 0.000 0.867 192 T HN 0.103 nan 8.240 nan 0.000 0.454 193 L N 0.539 121.748 121.223 -0.023 0.000 2.622 193 L HA 0.094 4.435 4.340 0.001 0.000 0.233 193 L C 2.508 179.293 176.870 -0.142 0.000 1.156 193 L CA 0.506 55.315 54.840 -0.052 0.000 0.866 193 L CB -0.349 41.687 42.059 -0.039 0.000 0.980 193 L HN 0.154 nan 8.230 nan 0.000 0.448 194 R N -0.740 119.588 120.500 -0.287 0.000 2.189 194 R HA -0.054 4.287 4.340 0.001 0.000 0.218 194 R C 1.402 177.255 176.300 -0.745 0.000 1.074 194 R CA 1.305 57.048 56.100 -0.596 0.000 0.991 194 R CB 0.038 29.759 30.300 -0.966 0.000 0.883 194 R HN 0.322 nan 8.270 nan 0.000 0.457 195 F N -0.990 118.950 119.950 -0.016 0.000 2.640 195 F HA 0.361 4.888 4.527 0.001 0.000 0.285 195 F C 0.958 176.738 175.800 -0.032 0.000 1.031 195 F CA -0.603 57.384 58.000 -0.022 0.000 1.240 195 F CB 0.176 39.163 39.000 -0.023 0.000 1.011 195 F HN -0.143 nan 8.300 nan 0.000 0.656 196 A N 0.473 123.368 122.820 0.125 0.000 2.279 196 A HA 0.280 4.600 4.320 0.001 0.000 0.303 196 A C 0.591 178.157 177.584 -0.030 0.000 1.108 196 A CA -0.370 51.682 52.037 0.024 0.000 0.830 196 A CB 0.277 19.283 19.000 0.009 0.000 1.106 196 A HN 0.219 nan 8.150 nan 0.000 0.493 197 D N 0.139 120.472 120.400 -0.113 0.000 2.249 197 D HA 0.239 4.879 4.640 0.001 0.000 0.205 197 D C 0.629 176.901 176.300 -0.046 0.000 0.962 197 D CA 1.724 55.681 54.000 -0.072 0.000 0.860 197 D CB 0.291 41.021 40.800 -0.116 0.000 0.955 197 D HN 0.664 nan 8.370 nan 0.000 0.505 198 A N 0.568 123.313 122.820 -0.125 0.000 2.572 198 A HA 0.598 4.919 4.320 0.001 0.000 0.295 198 A C -0.868 176.692 177.584 -0.040 0.000 1.072 198 A CA -0.811 51.206 52.037 -0.035 0.000 0.691 198 A CB 1.278 20.298 19.000 0.033 0.000 1.291 198 A HN 0.104 nan 8.150 nan 0.000 0.404 199 I N -0.769 119.796 120.570 -0.007 0.000 2.525 199 I HA 0.737 4.908 4.170 0.001 0.000 0.301 199 I C -0.806 175.308 176.117 -0.005 0.000 0.992 199 I CA -0.815 60.481 61.300 -0.008 0.000 1.162 199 I CB 1.520 39.519 38.000 -0.003 0.000 1.332 199 I HN 0.468 nan 8.210 nan 0.000 0.458 200 I N 5.447 126.010 120.570 -0.011 0.000 2.359 200 I HA 0.468 4.639 4.170 0.001 0.000 0.294 200 I C -0.676 175.438 176.117 -0.005 0.000 0.987 200 I CA -0.813 60.481 61.300 -0.010 0.000 1.225 200 I CB 1.886 39.872 38.000 -0.023 0.000 1.366 200 I HN 0.354 nan 8.210 nan 0.000 0.466 201 V N 5.545 125.460 119.914 0.002 0.000 2.569 201 V HA 0.519 4.639 4.120 0.001 0.000 0.301 201 V C 0.454 176.554 176.094 0.011 0.000 1.044 201 V CA -0.333 61.962 62.300 -0.010 0.000 0.874 201 V CB 1.372 33.181 31.823 -0.024 0.000 1.002 201 V HN 0.966 nan 8.190 nan 0.000 0.424 202 G N 3.185 111.976 108.800 -0.014 0.000 2.529 202 G HA2 0.116 4.076 3.960 0.001 0.000 0.220 202 G HA3 0.116 4.076 3.960 0.001 0.000 0.220 202 G C 1.094 175.713 174.900 -0.468 0.000 1.976 202 G CA -0.104 45.008 45.100 0.021 0.000 0.789 202 G HN 0.547 nan 8.290 nan 0.000 0.695 203 R N 0.594 120.649 120.500 -0.741 0.000 2.103 203 R HA -0.083 4.258 4.340 0.001 0.000 0.242 203 R C 2.848 178.849 176.300 -0.497 0.000 1.142 203 R CA 1.681 57.216 56.100 -0.941 0.000 0.960 203 R CB -0.433 29.573 30.300 -0.490 0.000 0.858 203 R HN 0.297 nan 8.270 nan 0.000 0.439 204 S N 0.327 115.860 115.700 -0.278 0.000 2.419 204 S HA -0.095 4.375 4.470 0.001 0.000 0.235 204 S C 1.808 176.321 174.600 -0.145 0.000 1.019 204 S CA 1.047 59.146 58.200 -0.167 0.000 0.982 204 S CB -0.072 63.061 63.200 -0.112 0.000 0.789 204 S HN 0.253 nan 8.310 nan 0.000 0.490 205 I N -0.165 120.312 120.570 -0.154 0.000 2.685 205 I HA -0.025 4.146 4.170 0.001 0.000 0.251 205 I C 2.116 178.220 176.117 -0.021 0.000 1.102 205 I CA 0.591 61.848 61.300 -0.072 0.000 1.442 205 I CB -0.300 37.688 38.000 -0.019 0.000 1.194 205 I HN 0.373 nan 8.210 nan 0.000 0.448 206 Y N 0.815 121.112 120.300 -0.006 0.000 2.561 206 Y HA 0.152 4.702 4.550 0.001 0.000 0.291 206 Y C 1.626 177.529 175.900 0.005 0.000 1.141 206 Y CA 0.710 58.812 58.100 0.003 0.000 1.303 206 Y CB -0.872 37.594 38.460 0.011 0.000 1.015 206 Y HN 0.047 nan 8.280 nan 0.000 0.547 207 L N 0.510 121.698 121.223 -0.058 0.000 2.640 207 L HA 0.468 4.808 4.340 0.001 0.000 0.230 207 L C 1.321 178.186 176.870 -0.010 0.000 1.123 207 L CA -0.159 54.683 54.840 0.004 0.000 0.900 207 L CB -0.282 41.729 42.059 -0.079 0.000 1.146 207 L HN 0.251 nan 8.230 nan 0.000 0.484 208 A N 0.069 122.874 122.820 -0.025 0.000 2.425 208 A HA 0.028 4.348 4.320 0.001 0.000 0.242 208 A C 0.761 178.348 177.584 0.004 0.000 1.077 208 A CA -0.203 51.822 52.037 -0.020 0.000 0.781 208 A CB 0.271 19.252 19.000 -0.032 0.000 1.020 208 A HN 0.131 nan 8.150 nan 0.000 0.494 209 D N 0.014 120.414 120.400 -0.000 0.000 2.178 209 D HA -0.069 4.571 4.640 0.001 0.000 0.202 209 D C 0.160 176.467 176.300 0.012 0.000 0.974 209 D CA 1.485 55.490 54.000 0.008 0.000 0.841 209 D CB 0.120 40.922 40.800 0.004 0.000 0.953 209 D HN 0.501 nan 8.370 nan 0.000 0.478 210 N N -0.550 118.153 118.700 0.005 0.000 2.716 210 N HA 0.145 4.886 4.740 0.001 0.000 0.253 210 N C -2.279 173.232 175.510 0.001 0.000 1.170 210 N CA -1.721 51.334 53.050 0.009 0.000 0.807 210 N CB 1.822 40.312 38.487 0.005 0.000 1.183 210 N HN -0.269 nan 8.380 nan 0.000 0.524 211 P HA -0.106 nan 4.420 nan 0.000 0.216 211 P C 1.041 178.338 177.300 -0.005 0.000 1.153 211 P CA 1.453 64.560 63.100 0.012 0.000 0.858 211 P CB 0.369 32.096 31.700 0.044 0.000 0.789 212 A N -0.149 122.690 122.820 0.032 0.000 1.902 212 A HA -0.139 4.181 4.320 0.001 0.000 0.217 212 A C 2.324 179.855 177.584 -0.088 0.000 1.181 212 A CA 2.184 54.259 52.037 0.063 0.000 0.623 212 A CB -1.606 17.501 19.000 0.179 0.000 0.818 212 A HN 0.201 nan 8.150 nan 0.000 0.443 213 A N -0.230 122.561 122.820 -0.049 0.000 1.902 213 A HA 0.185 4.505 4.320 0.001 0.000 0.217 213 A C 2.498 180.006 177.584 -0.127 0.000 1.181 213 A CA 2.025 54.015 52.037 -0.078 0.000 0.623 213 A CB -0.975 18.005 19.000 -0.034 0.000 0.818 213 A HN 1.036 nan 8.150 nan 0.000 0.443 214 A N -0.069 122.687 122.820 -0.106 0.000 1.877 214 A HA 0.159 4.479 4.320 0.001 0.000 0.216 214 A C 2.517 180.001 177.584 -0.167 0.000 1.186 214 A CA 2.121 54.092 52.037 -0.110 0.000 0.620 214 A CB -1.044 17.909 19.000 -0.080 0.000 0.822 214 A HN 1.036 nan 8.150 nan 0.000 0.443 215 A N -0.107 122.575 122.820 -0.229 0.000 1.877 215 A HA 0.151 4.471 4.320 0.001 0.000 0.216 215 A C 2.526 179.812 177.584 -0.496 0.000 1.186 215 A CA 2.172 54.017 52.037 -0.321 0.000 0.620 215 A CB -1.095 17.709 19.000 -0.327 0.000 0.822 215 A HN 1.099 nan 8.150 nan 0.000 0.443 216 A N -0.472 121.921 122.820 -0.713 0.000 1.908 216 A HA 0.076 4.397 4.320 0.001 0.000 0.218 216 A C 2.414 179.851 177.584 -0.244 0.000 1.181 216 A CA 2.044 53.736 52.037 -0.575 0.000 0.627 216 A CB -1.413 17.348 19.000 -0.398 0.000 0.818 216 A HN 0.754 nan 8.150 nan 0.000 0.445 217 G N -0.074 108.615 108.800 -0.185 0.000 2.418 217 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 217 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 217 G C 1.531 176.375 174.900 -0.092 0.000 1.158 217 G CA 1.123 46.158 45.100 -0.108 0.000 0.771 217 G HN 0.481 nan 8.290 nan 0.000 0.545 218 I N 0.554 121.060 120.570 -0.108 0.000 2.179 218 I HA -0.134 4.036 4.170 0.001 0.000 0.242 218 I C 2.652 178.732 176.117 -0.062 0.000 1.088 218 I CA 0.837 62.091 61.300 -0.077 0.000 1.357 218 I CB -0.175 37.779 38.000 -0.077 0.000 1.051 218 I HN 0.137 nan 8.210 nan 0.000 0.409 219 I N 0.246 120.769 120.570 -0.079 0.000 2.286 219 I HA -0.273 3.897 4.170 0.001 0.000 0.248 219 I C 2.599 178.704 176.117 -0.020 0.000 1.115 219 I CA 1.263 62.542 61.300 -0.035 0.000 1.392 219 I CB -0.397 37.593 38.000 -0.018 0.000 1.065 219 I HN 0.307 nan 8.210 nan 0.000 0.418 220 E N 0.877 121.057 120.200 -0.034 0.000 2.285 220 E HA -0.147 4.204 4.350 0.001 0.000 0.194 220 E C 2.159 178.747 176.600 -0.019 0.000 0.997 220 E CA 1.284 57.673 56.400 -0.018 0.000 0.845 220 E CB 0.108 29.795 29.700 -0.021 0.000 0.782 220 E HN 0.491 nan 8.360 nan 0.000 0.491 221 S N 0.338 116.021 115.700 -0.027 0.000 2.522 221 S HA -0.000 4.470 4.470 0.001 0.000 0.227 221 S C 1.444 176.032 174.600 -0.020 0.000 0.986 221 S CA 0.209 58.394 58.200 -0.024 0.000 0.929 221 S CB -0.569 62.613 63.200 -0.029 0.000 0.769 221 S HN 0.347 nan 8.310 nan 0.000 0.529 222 I N 0.000 120.560 120.570 -0.017 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 222 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494