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 3bfn_1_A DATA FIRST_RESID 35 DATA SEQUENCE LYFQGPPARV RVAVRLRPFV XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE DATA SEQUENCE TLKYQFDAFY GERSTQQDIY AGSVQPILRH LLEGQNASVL AYGPTGAGKT DATA SEQUENCE HTMLGSPEQP GVIPRALMDL LQLTREEGAE GRPWALSVTM SYLEIYQEKV DATA SEQUENCE LDLLDPASGD LVIREDCRGN ILIPGLSQKP ISSFADFERH FLPASRXXXX DATA SEQUENCE XXXXXXXRSS RSHAVLLVKV DQRERLAPFR QREGKLYLID LAGSEDXXXX DATA SEQUENCE XXXXXXXXXX GAINTSLFVL GKVVDALNQG LPRVPYRDSK LTRLLQDSLG DATA SEQUENCE GSAHSILIAN IAPERRFYLD TVSALNFAAR SKEVI 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 35 L HA 0.000 nan 4.340 nan 0.000 0.249 35 L C 0.000 176.922 176.870 0.087 0.000 1.165 35 L CA 0.000 54.895 54.840 0.091 0.000 0.813 35 L CB 0.000 42.119 42.059 0.100 0.000 0.961 36 Y N 2.580 122.842 120.300 -0.064 0.000 2.243 36 Y HA 0.189 4.740 4.550 0.000 0.000 0.293 36 Y C 0.799 176.517 175.900 -0.305 0.000 1.124 36 Y CA 1.030 59.002 58.100 -0.213 0.000 1.159 36 Y CB 0.169 38.436 38.460 -0.321 0.000 1.008 36 Y HN 0.403 nan 8.280 nan 0.000 0.527 37 F N -0.119 119.865 119.950 0.058 0.000 2.219 37 F HA 0.381 4.908 4.527 0.000 0.000 0.249 37 F C 1.797 177.580 175.800 -0.029 0.000 0.872 37 F CA 0.259 58.233 58.000 -0.042 0.000 1.132 37 F CB -1.005 38.018 39.000 0.039 0.000 1.994 37 F HN -0.029 nan 8.300 nan 0.000 0.603 38 Q N 0.079 120.006 119.800 0.212 0.000 2.423 38 Q HA 0.255 4.595 4.340 0.000 0.000 0.332 38 Q C 0.031 176.055 176.000 0.039 0.000 1.355 38 Q CA 1.260 57.119 55.803 0.094 0.000 0.947 38 Q CB -2.556 26.230 28.738 0.080 0.000 1.189 38 Q HN 2.103 nan 8.270 nan 0.000 0.418 39 G N -0.982 107.832 108.800 0.022 0.000 2.627 39 G HA2 0.441 4.401 3.960 0.000 0.000 0.680 39 G HA3 0.441 4.401 3.960 0.000 0.000 0.680 39 G C -2.256 172.600 174.900 -0.072 0.000 1.341 39 G CA -0.169 44.918 45.100 -0.021 0.000 0.835 39 G HN 1.110 nan 8.290 nan 0.000 0.643 40 P HA 0.454 nan 4.420 nan 0.000 0.278 40 P C -2.069 175.168 177.300 -0.105 0.000 1.238 40 P CA -1.056 61.976 63.100 -0.113 0.000 0.794 40 P CB 0.286 31.934 31.700 -0.087 0.000 0.955 41 P HA 0.096 nan 4.420 nan 0.000 0.269 41 P C -0.214 177.038 177.300 -0.081 0.000 1.217 41 P CA -0.158 62.892 63.100 -0.084 0.000 0.783 41 P CB 0.207 31.868 31.700 -0.065 0.000 0.898 42 A N 2.932 125.702 122.820 -0.084 0.000 2.483 42 A HA 0.100 4.421 4.320 0.000 0.000 0.238 42 A C 0.716 178.250 177.584 -0.083 0.000 1.070 42 A CA -0.106 51.867 52.037 -0.107 0.000 0.770 42 A CB -0.179 18.727 19.000 -0.158 0.000 1.008 42 A HN 0.489 nan 8.150 nan 0.000 0.497 43 R N 0.275 120.725 120.500 -0.082 0.000 2.615 43 R HA 0.383 4.723 4.340 0.000 0.000 0.270 43 R C -0.828 175.443 176.300 -0.048 0.000 1.081 43 R CA -0.519 55.542 56.100 -0.064 0.000 1.154 43 R CB 0.599 30.866 30.300 -0.055 0.000 1.063 43 R HN 0.444 nan 8.270 nan 0.000 0.519 44 V N 3.849 123.741 119.914 -0.036 0.000 2.364 44 V HA 0.206 4.326 4.120 0.000 0.000 0.272 44 V C 0.433 176.532 176.094 0.007 0.000 1.036 44 V CA -0.736 61.560 62.300 -0.008 0.000 0.880 44 V CB 0.942 32.756 31.823 -0.014 0.000 0.991 44 V HN 0.545 nan 8.190 nan 0.000 0.460 45 R N 3.304 123.826 120.500 0.038 0.000 2.543 45 R HA 0.421 4.761 4.340 0.000 0.000 0.277 45 R C -0.319 176.043 176.300 0.103 0.000 1.074 45 R CA -0.180 55.959 56.100 0.065 0.000 1.076 45 R CB 1.353 31.701 30.300 0.080 0.000 0.993 45 R HN 0.676 nan 8.270 nan 0.000 0.459 46 V N -1.282 118.719 119.914 0.145 0.000 2.588 46 V HA 0.917 5.037 4.120 0.000 0.000 0.304 46 V C -0.410 175.907 176.094 0.372 0.000 1.042 46 V CA -1.021 61.430 62.300 0.251 0.000 0.877 46 V CB 1.833 33.797 31.823 0.234 0.000 0.996 46 V HN 0.826 nan 8.190 nan 0.000 0.425 47 A N 3.771 126.772 122.820 0.301 0.000 2.454 47 A HA 0.936 5.256 4.320 0.000 0.000 0.302 47 A C -0.789 176.751 177.584 -0.075 0.000 1.079 47 A CA -0.537 51.599 52.037 0.165 0.000 0.731 47 A CB 2.166 21.319 19.000 0.255 0.000 1.299 47 A HN 2.059 nan 8.150 nan 0.000 0.413 48 V N 1.730 121.443 119.914 -0.335 0.000 2.628 48 V HA 0.795 4.915 4.120 0.000 0.000 0.306 48 V C -0.332 175.723 176.094 -0.066 0.000 1.045 48 V CA -0.809 61.283 62.300 -0.346 0.000 0.905 48 V CB 1.594 32.988 31.823 -0.714 0.000 0.997 48 V HN 0.926 nan 8.190 nan 0.000 0.436 49 R N 5.458 125.930 120.500 -0.047 0.000 2.422 49 R HA 0.463 4.803 4.340 0.000 0.000 0.307 49 R C -1.640 174.608 176.300 -0.086 0.000 1.004 49 R CA -0.777 55.292 56.100 -0.050 0.000 0.882 49 R CB 1.450 31.730 30.300 -0.033 0.000 1.164 49 R HN 0.711 nan 8.270 nan 0.000 0.489 50 L N 5.883 127.040 121.223 -0.110 0.000 2.315 50 L HA 0.304 4.644 4.340 0.000 0.000 0.283 50 L C 0.106 176.894 176.870 -0.137 0.000 1.089 50 L CA 0.033 54.815 54.840 -0.097 0.000 0.833 50 L CB 0.505 42.566 42.059 0.002 0.000 1.170 50 L HN 0.579 nan 8.230 nan 0.000 0.442 51 R N 5.349 125.745 120.500 -0.174 0.000 2.577 51 R HA 0.676 5.017 4.340 0.000 0.000 0.269 51 R C -2.450 173.732 176.300 -0.196 0.000 1.084 51 R CA -1.566 54.427 56.100 -0.179 0.000 1.163 51 R CB -0.431 29.742 30.300 -0.211 0.000 1.100 51 R HN 0.396 nan 8.270 nan 0.000 0.547 52 P HA 0.011 nan 4.420 nan 0.000 0.273 52 P C -0.751 176.469 177.300 -0.133 0.000 1.250 52 P CA -0.278 62.770 63.100 -0.087 0.000 0.793 52 P CB 0.250 31.940 31.700 -0.017 0.000 1.011 53 F N -0.564 119.369 119.950 -0.028 0.000 2.553 53 F HA 0.150 4.677 4.527 0.000 0.000 0.356 53 F C 1.049 176.837 175.800 -0.020 0.000 1.142 53 F CA 0.884 58.876 58.000 -0.012 0.000 1.322 53 F CB 0.095 39.102 39.000 0.012 0.000 1.126 53 F HN -0.054 nan 8.300 nan 0.000 0.599 85 T N 2.406 116.969 114.554 0.015 0.000 2.885 85 T HA 0.535 4.885 4.350 0.000 0.000 0.285 85 T C -0.323 174.370 174.700 -0.012 0.000 1.019 85 T CA -0.683 61.431 62.100 0.023 0.000 1.010 85 T CB 0.746 69.624 68.868 0.017 0.000 1.022 85 T HN 0.206 nan 8.240 nan 0.000 0.466 86 L N 2.648 123.868 121.223 -0.005 0.000 2.282 86 L HA 0.553 4.893 4.340 0.000 0.000 0.288 86 L C 0.269 177.028 176.870 -0.186 0.000 1.033 86 L CA -0.717 54.039 54.840 -0.141 0.000 0.807 86 L CB 1.062 43.064 42.059 -0.096 0.000 1.209 86 L HN 0.389 nan 8.230 nan 0.000 0.423 87 K N 3.550 123.768 120.400 -0.303 0.000 2.339 87 K HA 0.421 4.741 4.320 0.000 0.000 0.264 87 K C -1.592 174.821 176.600 -0.313 0.000 0.986 87 K CA -0.543 55.627 56.287 -0.194 0.000 0.866 87 K CB 0.935 33.367 32.500 -0.113 0.000 1.103 87 K HN 0.343 nan 8.250 nan 0.000 0.441 88 Y N 1.714 122.013 120.300 -0.002 0.000 2.360 88 Y HA 0.243 4.793 4.550 0.000 0.000 0.337 88 Y C 0.380 176.257 175.900 -0.039 0.000 1.039 88 Y CA -0.685 57.398 58.100 -0.029 0.000 1.109 88 Y CB 1.679 40.194 38.460 0.091 0.000 1.201 88 Y HN 0.318 nan 8.280 nan 0.000 0.458 89 Q N 3.159 122.921 119.800 -0.064 0.000 2.293 89 Q HA 0.449 4.789 4.340 0.000 0.000 0.261 89 Q C -1.464 174.337 176.000 -0.331 0.000 0.960 89 Q CA -0.445 55.308 55.803 -0.084 0.000 0.882 89 Q CB 1.972 30.654 28.738 -0.093 0.000 1.275 89 Q HN 0.647 nan 8.270 nan 0.000 0.445 90 F N -0.066 119.903 119.950 0.031 0.000 2.654 90 F HA 0.275 4.802 4.527 0.000 0.000 0.334 90 F C 1.340 177.153 175.800 0.021 0.000 1.078 90 F CA -0.720 57.302 58.000 0.037 0.000 0.986 90 F CB 1.134 40.175 39.000 0.068 0.000 1.362 90 F HN 0.438 nan 8.300 nan 0.000 0.498 91 D N 0.346 120.889 120.400 0.240 0.000 2.234 91 D HA 0.192 4.832 4.640 0.000 0.000 0.205 91 D C 0.140 176.505 176.300 0.108 0.000 0.962 91 D CA 0.972 55.052 54.000 0.134 0.000 0.855 91 D CB 0.403 41.269 40.800 0.110 0.000 0.951 91 D HN 0.373 nan 8.370 nan 0.000 0.500 92 A N 0.083 122.979 122.820 0.127 0.000 2.594 92 A HA 0.523 4.843 4.320 0.000 0.000 0.295 92 A C -1.953 175.592 177.584 -0.066 0.000 1.071 92 A CA -0.621 51.384 52.037 -0.054 0.000 0.685 92 A CB 1.691 20.585 19.000 -0.176 0.000 1.285 92 A HN 0.004 nan 8.150 nan 0.000 0.405 93 F N 1.494 121.207 119.950 -0.395 0.000 2.539 93 F HA 0.696 5.223 4.527 0.000 0.000 0.328 93 F C -1.865 173.659 175.800 -0.459 0.000 1.148 93 F CA -1.096 56.702 58.000 -0.337 0.000 0.940 93 F CB 1.060 39.962 39.000 -0.165 0.000 1.194 93 F HN 0.481 nan 8.300 nan 0.000 0.438 94 Y N 5.034 124.943 120.300 -0.652 0.000 2.342 94 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 94 Y C 0.840 176.165 175.900 -0.959 0.000 0.965 94 Y CA -0.574 57.153 58.100 -0.621 0.000 1.159 94 Y CB 1.488 39.767 38.460 -0.302 0.000 1.157 94 Y HN 0.772 nan 8.280 nan 0.000 0.486 95 G N 0.722 109.066 108.800 -0.760 0.000 2.510 95 G HA2 0.385 4.345 3.960 0.000 0.000 0.280 95 G HA3 0.385 4.345 3.960 0.000 0.000 0.280 95 G C 0.822 175.604 174.900 -0.195 0.000 1.386 95 G CA 0.123 44.911 45.100 -0.519 0.000 1.047 95 G HN 0.658 nan 8.290 nan 0.000 0.527 96 E N -0.875 119.269 120.200 -0.093 0.000 2.274 96 E HA -0.058 4.292 4.350 0.000 0.000 0.194 96 E C 2.222 178.805 176.600 -0.029 0.000 0.996 96 E CA 1.171 57.539 56.400 -0.054 0.000 0.840 96 E CB -0.353 29.336 29.700 -0.018 0.000 0.772 96 E HN 0.545 nan 8.360 nan 0.000 0.491 97 R N 0.869 121.356 120.500 -0.021 0.000 2.313 97 R HA 0.095 4.435 4.340 0.000 0.000 0.199 97 R C 1.149 177.447 176.300 -0.005 0.000 0.958 97 R CA 0.574 56.672 56.100 -0.004 0.000 1.047 97 R CB 0.119 30.424 30.300 0.009 0.000 0.955 97 R HN 0.358 nan 8.270 nan 0.000 0.481 98 S N 0.695 116.385 115.700 -0.017 0.000 2.523 98 S HA 0.194 4.665 4.470 0.000 0.000 0.275 98 S C 0.424 175.016 174.600 -0.013 0.000 1.281 98 S CA -0.770 57.432 58.200 0.004 0.000 1.050 98 S CB 1.486 64.719 63.200 0.055 0.000 0.937 98 S HN 0.202 nan 8.310 nan 0.000 0.492 99 T N 1.090 115.637 114.554 -0.011 0.000 2.910 99 T HA 0.375 4.725 4.350 0.000 0.000 0.279 99 T C 1.132 175.806 174.700 -0.044 0.000 0.989 99 T CA -0.790 61.305 62.100 -0.009 0.000 0.968 99 T CB 0.663 69.529 68.868 -0.003 0.000 1.135 99 T HN 0.546 nan 8.240 nan 0.000 0.562 100 Q N -0.117 119.658 119.800 -0.041 0.000 2.096 100 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 100 Q C 2.181 178.148 176.000 -0.055 0.000 0.982 100 Q CA 1.868 57.622 55.803 -0.082 0.000 0.850 100 Q CB -0.589 28.078 28.738 -0.118 0.000 0.901 100 Q HN 0.792 nan 8.270 nan 0.000 0.422 101 Q N 1.150 120.932 119.800 -0.029 0.000 2.084 101 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 101 Q C 1.375 177.394 176.000 0.032 0.000 0.978 101 Q CA 1.533 57.352 55.803 0.027 0.000 0.844 101 Q CB -0.186 28.559 28.738 0.012 0.000 0.898 101 Q HN 0.282 nan 8.270 nan 0.000 0.426 102 D N -0.110 120.284 120.400 -0.009 0.000 2.106 102 D HA -0.187 4.453 4.640 0.000 0.000 0.191 102 D C 1.770 178.000 176.300 -0.117 0.000 0.997 102 D CA 1.423 55.420 54.000 -0.005 0.000 0.834 102 D CB -0.179 40.637 40.800 0.026 0.000 0.956 102 D HN 0.299 nan 8.370 nan 0.000 0.448 103 I N 0.016 120.392 120.570 -0.324 0.000 2.202 103 I HA -0.251 3.919 4.170 0.000 0.000 0.242 103 I C 2.413 178.383 176.117 -0.246 0.000 1.091 103 I CA 0.949 61.871 61.300 -0.630 0.000 1.368 103 I CB -1.318 36.363 38.000 -0.531 0.000 1.058 103 I HN 0.048 nan 8.210 nan 0.000 0.410 104 Y N 2.204 122.385 120.300 -0.199 0.000 2.114 104 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 104 Y C 2.678 178.533 175.900 -0.074 0.000 1.143 104 Y CA 1.979 60.006 58.100 -0.122 0.000 1.135 104 Y CB -0.420 37.972 38.460 -0.113 0.000 0.980 104 Y HN 0.102 nan 8.280 nan 0.000 0.499 105 A N -0.008 122.750 122.820 -0.104 0.000 1.933 105 A HA -0.083 4.237 4.320 0.000 0.000 0.218 105 A C 2.448 179.965 177.584 -0.111 0.000 1.175 105 A CA 1.730 53.679 52.037 -0.145 0.000 0.628 105 A CB -1.665 17.331 19.000 -0.006 0.000 0.814 105 A HN 0.613 nan 8.150 nan 0.000 0.444 106 G N -1.589 107.200 108.800 -0.018 0.000 2.394 106 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 106 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 106 G C 1.507 176.455 174.900 0.081 0.000 1.165 106 G CA 1.391 46.553 45.100 0.103 0.000 0.784 106 G HN 0.522 nan 8.290 nan 0.000 0.535 107 S N -1.501 114.213 115.700 0.024 0.000 2.649 107 S HA 0.274 4.744 4.470 0.000 0.000 0.246 107 S C 1.532 176.104 174.600 -0.047 0.000 1.057 107 S CA -0.011 58.215 58.200 0.044 0.000 1.051 107 S CB 1.120 64.405 63.200 0.141 0.000 1.018 107 S HN 0.138 nan 8.310 nan 0.000 0.569 108 V N 1.059 120.858 119.914 -0.193 0.000 3.029 108 V HA 0.112 4.232 4.120 0.000 0.000 0.230 108 V C 2.176 178.039 176.094 -0.386 0.000 1.254 108 V CA 0.444 62.604 62.300 -0.233 0.000 1.276 108 V CB -0.511 31.219 31.823 -0.156 0.000 1.080 108 V HN 0.301 nan 8.190 nan 0.000 0.495 109 Q N 0.833 120.152 119.800 -0.801 0.000 2.133 109 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 109 Q C -0.409 175.413 176.000 -0.297 0.000 0.991 109 Q CA 2.726 58.131 55.803 -0.663 0.000 0.867 109 Q CB -1.023 27.256 28.738 -0.765 0.000 0.911 109 Q HN 0.486 nan 8.270 nan 0.000 0.417 110 P HA -0.120 nan 4.420 nan 0.000 0.225 110 P C 1.175 178.399 177.300 -0.127 0.000 1.148 110 P CA 1.208 64.223 63.100 -0.141 0.000 0.779 110 P CB -0.317 31.338 31.700 -0.074 0.000 0.780 111 I N -4.970 115.535 120.570 -0.107 0.000 3.226 111 I HA -0.009 4.161 4.170 0.000 0.000 0.277 111 I C 1.613 177.656 176.117 -0.123 0.000 1.243 111 I CA 0.527 61.787 61.300 -0.066 0.000 1.459 111 I CB -0.684 37.300 38.000 -0.028 0.000 1.093 111 I HN -0.158 nan 8.210 nan 0.000 0.453 112 L N 2.241 123.376 121.223 -0.147 0.000 2.042 112 L HA -0.177 4.163 4.340 0.000 0.000 0.210 112 L C 3.022 179.779 176.870 -0.187 0.000 1.076 112 L CA 2.013 56.775 54.840 -0.130 0.000 0.749 112 L CB -0.815 41.183 42.059 -0.101 0.000 0.893 112 L HN 0.437 nan 8.230 nan 0.000 0.432 113 R N -0.780 119.543 120.500 -0.295 0.000 2.193 113 R HA -0.169 4.171 4.340 0.000 0.000 0.229 113 R C 1.876 177.940 176.300 -0.394 0.000 1.110 113 R CA 1.306 57.194 56.100 -0.354 0.000 0.988 113 R CB -0.687 29.369 30.300 -0.407 0.000 0.871 113 R HN 0.457 nan 8.270 nan 0.000 0.458 114 H N 0.957 119.913 119.070 -0.191 0.000 2.502 114 H HA 0.064 4.620 4.556 0.000 0.000 0.283 114 H C 2.109 177.375 175.328 -0.104 0.000 1.015 114 H CA 1.041 56.988 56.048 -0.169 0.000 1.298 114 H CB 0.054 29.623 29.762 -0.322 0.000 1.411 114 H HN 0.237 nan 8.280 nan 0.000 0.556 115 L N 0.524 121.730 121.223 -0.029 0.000 2.131 115 L HA -0.138 4.202 4.340 0.000 0.000 0.210 115 L C 1.948 178.766 176.870 -0.086 0.000 1.092 115 L CA 0.859 55.675 54.840 -0.039 0.000 0.759 115 L CB -0.324 41.701 42.059 -0.056 0.000 0.903 115 L HN 0.184 nan 8.230 nan 0.000 0.435 116 L N -0.411 120.727 121.223 -0.143 0.000 2.645 116 L HA 0.027 4.368 4.340 0.000 0.000 0.235 116 L C 1.249 177.973 176.870 -0.243 0.000 1.150 116 L CA 0.142 54.846 54.840 -0.226 0.000 0.911 116 L CB -0.283 41.616 42.059 -0.268 0.000 1.077 116 L HN 0.240 nan 8.230 nan 0.000 0.438 117 E N 0.465 120.589 120.200 -0.126 0.000 2.501 117 E HA 0.167 4.517 4.350 0.000 0.000 0.200 117 E C 1.395 177.980 176.600 -0.025 0.000 1.016 117 E CA 0.421 56.777 56.400 -0.072 0.000 0.921 117 E CB 0.893 30.605 29.700 0.020 0.000 1.034 117 E HN 0.416 nan 8.360 nan 0.000 0.468 118 G N 1.781 110.560 108.800 -0.035 0.000 2.143 118 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 118 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 118 G C 0.234 175.156 174.900 0.038 0.000 0.981 118 G CA 0.224 45.329 45.100 0.008 0.000 0.665 118 G HN 0.299 nan 8.290 nan 0.000 0.528 119 Q N -0.134 119.701 119.800 0.058 0.000 2.215 119 Q HA 0.574 4.914 4.340 0.000 0.000 0.256 119 Q C -0.283 175.776 176.000 0.099 0.000 0.972 119 Q CA -0.882 54.979 55.803 0.097 0.000 0.889 119 Q CB 0.921 29.757 28.738 0.165 0.000 1.281 119 Q HN 0.270 nan 8.270 nan 0.000 0.456 120 N N -0.091 118.679 118.700 0.116 0.000 2.443 120 N HA 0.730 5.470 4.740 0.000 0.000 0.293 120 N C -1.411 174.198 175.510 0.164 0.000 1.159 120 N CA -0.469 52.655 53.050 0.123 0.000 0.904 120 N CB 1.868 40.436 38.487 0.135 0.000 1.214 120 N HN 0.641 nan 8.380 nan 0.000 0.513 121 A N -0.049 122.869 122.820 0.165 0.000 2.515 121 A HA 0.734 5.054 4.320 0.000 0.000 0.298 121 A C -1.027 176.684 177.584 0.211 0.000 1.059 121 A CA -0.565 51.579 52.037 0.178 0.000 0.698 121 A CB 1.115 20.196 19.000 0.135 0.000 1.289 121 A HN 0.433 nan 8.150 nan 0.000 0.404 122 S N 0.253 116.069 115.700 0.194 0.000 2.561 122 S HA 0.621 5.091 4.470 0.000 0.000 0.303 122 S C -0.872 173.821 174.600 0.156 0.000 1.110 122 S CA -0.456 57.869 58.200 0.208 0.000 1.034 122 S CB 1.581 64.874 63.200 0.154 0.000 1.010 122 S HN 0.772 nan 8.310 nan 0.000 0.482 123 V N 4.557 124.566 119.914 0.158 0.000 2.409 123 V HA 0.562 4.682 4.120 0.000 0.000 0.291 123 V C -1.086 175.089 176.094 0.136 0.000 1.020 123 V CA -0.662 61.715 62.300 0.128 0.000 0.848 123 V CB 0.954 32.841 31.823 0.107 0.000 0.990 123 V HN 0.681 nan 8.190 nan 0.000 0.430 124 L N 4.100 125.400 121.223 0.129 0.000 2.385 124 L HA 0.855 5.195 4.340 0.000 0.000 0.273 124 L C 0.238 177.194 176.870 0.144 0.000 0.990 124 L CA -0.557 54.364 54.840 0.136 0.000 0.821 124 L CB 1.927 44.066 42.059 0.132 0.000 1.279 124 L HN 0.674 nan 8.230 nan 0.000 0.412 125 A N 2.688 125.590 122.820 0.137 0.000 2.252 125 A HA 0.601 4.921 4.320 0.000 0.000 0.309 125 A C -1.316 176.355 177.584 0.145 0.000 1.285 125 A CA -0.248 51.865 52.037 0.128 0.000 0.900 125 A CB 0.091 19.147 19.000 0.094 0.000 1.157 125 A HN 0.646 nan 8.150 nan 0.000 0.536 126 Y N 2.060 122.369 120.300 0.014 0.000 2.468 126 Y HA 0.646 5.196 4.550 0.000 0.000 0.342 126 Y C 0.432 176.303 175.900 -0.048 0.000 1.021 126 Y CA 0.622 58.693 58.100 -0.047 0.000 1.079 126 Y CB 1.951 40.355 38.460 -0.093 0.000 1.226 126 Y HN 1.335 nan 8.280 nan 0.000 0.460 127 G N 4.053 112.486 108.800 -0.611 0.000 2.359 127 G HA2 0.117 4.077 3.960 0.000 0.000 0.314 127 G HA3 0.117 4.077 3.960 0.000 0.000 0.314 127 G C -3.425 171.304 174.900 -0.284 0.000 1.364 127 G CA -1.229 43.663 45.100 -0.346 0.000 0.978 127 G HN 0.453 nan 8.290 nan 0.000 0.615 128 P HA 0.342 nan 4.420 nan 0.000 0.272 128 P C 0.430 177.744 177.300 0.023 0.000 1.230 128 P CA 0.115 63.199 63.100 -0.027 0.000 0.788 128 P CB 0.325 32.096 31.700 0.118 0.000 0.949 129 T N 1.436 116.019 114.554 0.048 0.000 2.908 129 T HA 0.301 4.651 4.350 0.000 0.000 0.301 129 T C 1.430 176.241 174.700 0.184 0.000 1.019 129 T CA 1.723 63.867 62.100 0.074 0.000 1.152 129 T CB -0.609 68.289 68.868 0.050 0.000 0.966 129 T HN 0.823 nan 8.240 nan 0.000 0.540 130 G N 2.096 110.973 108.800 0.129 0.000 2.213 130 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 130 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 130 G C 1.115 175.985 174.900 -0.050 0.000 0.991 130 G CA 0.224 45.415 45.100 0.153 0.000 0.629 130 G HN 1.012 nan 8.290 nan 0.000 0.517 131 A N -0.073 122.684 122.820 -0.106 0.000 2.014 131 A HA 0.510 4.830 4.320 0.000 0.000 0.218 131 A C 2.544 180.027 177.584 -0.168 0.000 1.163 131 A CA 2.463 54.351 52.037 -0.248 0.000 0.652 131 A CB -0.385 18.513 19.000 -0.171 0.000 0.808 131 A HN 2.495 nan 8.150 nan 0.000 0.449 132 G N -1.271 107.484 108.800 -0.074 0.000 2.147 132 G HA2 -0.151 3.809 3.960 0.000 0.000 0.128 132 G HA3 -0.151 3.809 3.960 0.000 0.000 0.128 132 G C 0.700 175.629 174.900 0.047 0.000 1.026 132 G CA 0.437 45.528 45.100 -0.014 0.000 0.693 132 G HN 0.411 nan 8.290 nan 0.000 0.499 133 K N -0.198 120.220 120.400 0.030 0.000 2.002 133 K HA -0.062 4.258 4.320 0.000 0.000 0.209 133 K C 2.478 179.123 176.600 0.074 0.000 1.048 133 K CA 1.914 58.229 56.287 0.047 0.000 0.930 133 K CB -0.279 32.241 32.500 0.033 0.000 0.714 133 K HN 0.284 nan 8.250 nan 0.000 0.438 134 T N 0.004 114.610 114.554 0.085 0.000 2.867 134 T HA -0.146 4.205 4.350 0.000 0.000 0.268 134 T C 1.678 176.438 174.700 0.099 0.000 1.057 134 T CA 1.396 63.556 62.100 0.099 0.000 1.136 134 T CB -0.319 68.609 68.868 0.099 0.000 0.874 134 T HN 0.361 nan 8.240 nan 0.000 0.466 135 H N 1.222 120.303 119.070 0.018 0.000 2.321 135 H HA -0.079 4.478 4.556 0.000 0.000 0.300 135 H C 2.244 177.569 175.328 -0.005 0.000 1.087 135 H CA 2.108 58.159 56.048 0.004 0.000 1.319 135 H CB -0.428 29.325 29.762 -0.014 0.000 1.379 135 H HN 0.172 nan 8.280 nan 0.000 0.501 136 T N 0.774 115.347 114.554 0.032 0.000 2.674 136 T HA -0.142 4.208 4.350 0.000 0.000 0.265 136 T C 2.016 176.686 174.700 -0.050 0.000 1.039 136 T CA 1.618 63.697 62.100 -0.035 0.000 1.150 136 T CB -0.095 68.781 68.868 0.014 0.000 0.864 136 T HN 0.252 nan 8.240 nan 0.000 0.427 137 M N -0.135 119.469 119.600 0.006 0.000 2.193 137 M HA 0.210 4.690 4.480 0.000 0.000 0.265 137 M C 2.144 178.450 176.300 0.011 0.000 1.071 137 M CA 1.128 56.446 55.300 0.029 0.000 1.140 137 M CB -0.952 31.699 32.600 0.086 0.000 1.369 137 M HN 0.211 nan 8.290 nan 0.000 0.423 138 L N -1.125 120.110 121.223 0.021 0.000 2.435 138 L HA 0.441 4.781 4.340 0.000 0.000 0.195 138 L C 1.207 178.058 176.870 -0.033 0.000 1.072 138 L CA 1.573 56.434 54.840 0.034 0.000 0.833 138 L CB -0.411 41.730 42.059 0.138 0.000 1.081 138 L HN 0.461 nan 8.230 nan 0.000 0.485 139 G N -0.353 108.398 108.800 -0.082 0.000 2.539 139 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 139 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 139 G C -0.312 174.563 174.900 -0.042 0.000 1.233 139 G CA -0.095 44.899 45.100 -0.176 0.000 0.936 139 G HN 0.627 nan 8.290 nan 0.000 0.571 140 S N 0.558 116.231 115.700 -0.045 0.000 2.627 140 S HA 0.706 5.176 4.470 0.000 0.000 0.283 140 S C -1.811 172.789 174.600 0.000 0.000 1.127 140 S CA -0.288 57.918 58.200 0.010 0.000 0.863 140 S CB 2.535 65.756 63.200 0.034 0.000 1.121 140 S HN 0.503 nan 8.310 nan 0.000 0.479 141 P HA -0.105 nan 4.420 nan 0.000 0.218 141 P C 1.197 178.491 177.300 -0.010 0.000 1.148 141 P CA 1.032 64.136 63.100 0.007 0.000 0.822 141 P CB 0.287 31.997 31.700 0.018 0.000 0.784 142 E N -0.349 119.851 120.200 -0.001 0.000 2.028 142 E HA -0.134 4.217 4.350 0.000 0.000 0.191 142 E C 0.620 177.210 176.600 -0.016 0.000 0.988 142 E CA 0.891 57.289 56.400 -0.003 0.000 0.799 142 E CB 0.014 29.723 29.700 0.015 0.000 0.755 142 E HN 0.298 nan 8.360 nan 0.000 0.447 143 Q N 0.936 120.726 119.800 -0.018 0.000 2.788 143 Q HA 0.284 4.624 4.340 0.000 0.000 0.261 143 Q C -2.504 173.420 176.000 -0.125 0.000 1.029 143 Q CA -2.065 53.708 55.803 -0.050 0.000 0.848 143 Q CB 1.786 30.535 28.738 0.018 0.000 1.185 143 Q HN 0.107 nan 8.270 nan 0.000 0.482 144 P HA -0.041 nan 4.420 nan 0.000 0.266 144 P C 0.240 177.425 177.300 -0.191 0.000 1.195 144 P CA 0.316 63.333 63.100 -0.138 0.000 0.768 144 P CB 0.877 32.488 31.700 -0.148 0.000 0.838 145 G N 1.117 109.809 108.800 -0.180 0.000 2.531 145 G HA2 0.240 4.200 3.960 0.000 0.000 0.281 145 G HA3 0.240 4.200 3.960 0.000 0.000 0.281 145 G C 1.079 175.875 174.900 -0.173 0.000 1.382 145 G CA -0.604 44.385 45.100 -0.185 0.000 1.045 145 G HN 0.263 nan 8.290 nan 0.000 0.533 146 V N 0.035 119.887 119.914 -0.103 0.000 2.343 146 V HA -0.162 3.958 4.120 0.000 0.000 0.247 146 V C 2.822 178.852 176.094 -0.106 0.000 1.051 146 V CA 1.602 63.875 62.300 -0.045 0.000 1.036 146 V CB -0.750 31.109 31.823 0.060 0.000 0.654 146 V HN 0.552 nan 8.190 nan 0.000 0.451 147 I N 0.559 121.070 120.570 -0.098 0.000 2.099 147 I HA -0.175 3.995 4.170 0.000 0.000 0.239 147 I C 0.149 176.146 176.117 -0.200 0.000 1.066 147 I CA 1.972 63.177 61.300 -0.158 0.000 1.324 147 I CB -1.542 36.353 38.000 -0.176 0.000 1.037 147 I HN 0.358 nan 8.210 nan 0.000 0.401 148 P HA -0.163 nan 4.420 nan 0.000 0.215 148 P C 1.471 178.647 177.300 -0.206 0.000 1.153 148 P CA 1.660 64.791 63.100 0.051 0.000 0.853 148 P CB -0.196 31.564 31.700 0.099 0.000 0.788 149 R N 0.047 120.311 120.500 -0.394 0.000 2.083 149 R HA -0.077 4.263 4.340 0.000 0.000 0.237 149 R C 2.586 178.546 176.300 -0.567 0.000 1.137 149 R CA 1.693 57.381 56.100 -0.687 0.000 0.951 149 R CB -1.213 28.323 30.300 -1.274 0.000 0.851 149 R HN 0.136 nan 8.270 nan 0.000 0.434 150 A N 1.005 123.608 122.820 -0.361 0.000 1.883 150 A HA -0.172 4.149 4.320 0.000 0.000 0.217 150 A C 2.144 179.654 177.584 -0.123 0.000 1.186 150 A CA 1.350 53.366 52.037 -0.035 0.000 0.624 150 A CB -0.495 18.524 19.000 0.032 0.000 0.822 150 A HN 0.163 nan 8.150 nan 0.000 0.444 151 L N -0.968 120.123 121.223 -0.220 0.000 2.056 151 L HA -0.149 4.191 4.340 0.000 0.000 0.207 151 L C 2.721 179.556 176.870 -0.058 0.000 1.078 151 L CA 1.680 56.373 54.840 -0.244 0.000 0.749 151 L CB -0.397 41.264 42.059 -0.664 0.000 0.901 151 L HN 0.548 nan 8.230 nan 0.000 0.433 152 M N -0.403 119.153 119.600 -0.072 0.000 2.073 152 M HA -0.275 4.205 4.480 0.000 0.000 0.258 152 M C 1.720 177.961 176.300 -0.098 0.000 1.070 152 M CA 2.196 57.403 55.300 -0.155 0.000 1.103 152 M CB -0.507 31.868 32.600 -0.374 0.000 1.321 152 M HN 0.224 nan 8.290 nan 0.000 0.405 153 D N 0.545 120.889 120.400 -0.093 0.000 2.097 153 D HA -0.124 4.516 4.640 0.000 0.000 0.197 153 D C 1.963 178.241 176.300 -0.036 0.000 0.984 153 D CA 1.072 55.049 54.000 -0.038 0.000 0.826 153 D CB -0.434 40.393 40.800 0.046 0.000 0.973 153 D HN 0.313 nan 8.370 nan 0.000 0.460 154 L N 0.443 121.640 121.223 -0.044 0.000 2.046 154 L HA -0.066 4.274 4.340 0.000 0.000 0.208 154 L C 2.146 178.986 176.870 -0.050 0.000 1.077 154 L CA 1.280 56.087 54.840 -0.056 0.000 0.747 154 L CB -0.420 41.594 42.059 -0.075 0.000 0.896 154 L HN 0.037 nan 8.230 nan 0.000 0.432 155 L N -1.466 119.733 121.223 -0.040 0.000 2.156 155 L HA -0.192 4.148 4.340 0.000 0.000 0.208 155 L C 2.739 179.602 176.870 -0.012 0.000 1.095 155 L CA 1.256 56.087 54.840 -0.016 0.000 0.770 155 L CB -0.785 41.285 42.059 0.018 0.000 0.914 155 L HN 0.355 nan 8.230 nan 0.000 0.439 156 Q N 0.517 120.303 119.800 -0.022 0.000 2.079 156 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 156 Q C 2.229 178.213 176.000 -0.026 0.000 0.974 156 Q CA 1.646 57.434 55.803 -0.024 0.000 0.840 156 Q CB -0.602 28.115 28.738 -0.035 0.000 0.898 156 Q HN 0.553 nan 8.270 nan 0.000 0.430 157 L N 1.348 122.549 121.223 -0.036 0.000 2.046 157 L HA -0.069 4.271 4.340 0.000 0.000 0.208 157 L C 2.669 179.513 176.870 -0.043 0.000 1.077 157 L CA 3.043 57.855 54.840 -0.047 0.000 0.747 157 L CB -1.202 40.819 42.059 -0.063 0.000 0.896 157 L HN 0.670 nan 8.230 nan 0.000 0.432 158 T N -3.241 111.290 114.554 -0.038 0.000 3.023 158 T HA -0.149 4.201 4.350 0.000 0.000 0.266 158 T C 2.077 176.775 174.700 -0.004 0.000 1.093 158 T CA 0.909 62.994 62.100 -0.026 0.000 1.129 158 T CB -0.486 68.366 68.868 -0.026 0.000 0.899 158 T HN 0.427 nan 8.240 nan 0.000 0.491 159 R N 0.728 121.226 120.500 -0.002 0.000 2.148 159 R HA -0.004 4.337 4.340 0.000 0.000 0.227 159 R C 2.397 178.701 176.300 0.007 0.000 1.103 159 R CA 1.472 57.576 56.100 0.007 0.000 0.983 159 R CB -0.089 30.215 30.300 0.007 0.000 0.874 159 R HN 0.634 nan 8.270 nan 0.000 0.451 160 E N -0.129 120.070 120.200 -0.002 0.000 2.057 160 E HA -0.093 4.257 4.350 0.000 0.000 0.190 160 E C 1.517 178.121 176.600 0.006 0.000 0.969 160 E CA 0.607 57.006 56.400 -0.002 0.000 0.812 160 E CB 0.261 29.952 29.700 -0.014 0.000 0.777 160 E HN 0.221 nan 8.360 nan 0.000 0.455 161 E N -0.355 119.844 120.200 -0.002 0.000 2.268 161 E HA -0.088 4.262 4.350 0.000 0.000 0.195 161 E C 1.436 178.073 176.600 0.062 0.000 0.995 161 E CA 1.056 57.463 56.400 0.011 0.000 0.836 161 E CB 0.185 29.860 29.700 -0.042 0.000 0.763 161 E HN 0.319 nan 8.360 nan 0.000 0.491 162 G N 0.385 109.217 108.800 0.052 0.000 3.453 162 G HA2 0.367 4.327 3.960 0.000 0.000 0.263 162 G HA3 0.367 4.327 3.960 0.000 0.000 0.263 162 G C 0.588 175.522 174.900 0.056 0.000 1.060 162 G CA 0.260 45.405 45.100 0.076 0.000 0.793 162 G HN 0.255 nan 8.290 nan 0.000 0.532 163 A N 0.258 123.103 122.820 0.042 0.000 2.521 163 A HA 0.264 4.584 4.320 0.000 0.000 0.237 163 A C 0.579 178.184 177.584 0.034 0.000 1.087 163 A CA -0.056 52.000 52.037 0.032 0.000 0.777 163 A CB 0.165 19.179 19.000 0.024 0.000 1.035 163 A HN 0.361 nan 8.150 nan 0.000 0.510 164 E N -0.449 119.767 120.200 0.026 0.000 2.415 164 E HA 0.307 4.657 4.350 0.000 0.000 0.263 164 E C 1.252 177.864 176.600 0.020 0.000 0.995 164 E CA 1.114 57.528 56.400 0.022 0.000 0.915 164 E CB -0.014 29.696 29.700 0.018 0.000 0.951 164 E HN 1.390 nan 8.360 nan 0.000 0.449 165 G N 4.175 112.986 108.800 0.018 0.000 2.195 165 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 165 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 165 G C 0.260 175.170 174.900 0.016 0.000 0.984 165 G CA -0.123 44.985 45.100 0.013 0.000 0.633 165 G HN 0.464 nan 8.290 nan 0.000 0.525 166 R N 0.420 120.938 120.500 0.031 0.000 2.531 166 R HA 0.410 4.750 4.340 0.000 0.000 0.273 166 R C -1.495 174.832 176.300 0.045 0.000 1.070 166 R CA -1.607 54.525 56.100 0.052 0.000 1.112 166 R CB 0.548 30.896 30.300 0.080 0.000 1.049 166 R HN 0.071 nan 8.270 nan 0.000 0.508 167 P HA -0.003 nan 4.420 nan 0.000 0.237 167 P C -0.661 176.527 177.300 -0.187 0.000 1.178 167 P CA 0.691 63.745 63.100 -0.077 0.000 0.766 167 P CB 0.230 31.883 31.700 -0.078 0.000 0.876 168 W N 0.152 121.436 121.300 -0.027 0.000 2.656 168 W HA 0.614 5.275 4.660 0.000 0.000 0.327 168 W C -0.571 175.945 176.519 -0.005 0.000 1.041 168 W CA -0.948 56.387 57.345 -0.017 0.000 1.229 168 W CB 1.319 30.768 29.460 -0.017 0.000 1.397 168 W HN -0.263 nan 8.180 nan 0.000 0.479 169 A N 5.116 128.072 122.820 0.227 0.000 2.310 169 A HA 0.643 4.963 4.320 0.000 0.000 0.300 169 A C -0.780 176.918 177.584 0.189 0.000 1.269 169 A CA -0.359 51.775 52.037 0.160 0.000 0.909 169 A CB -0.053 19.008 19.000 0.102 0.000 1.144 169 A HN 0.687 nan 8.150 nan 0.000 0.540 170 L N 2.234 123.540 121.223 0.137 0.000 2.309 170 L HA 0.594 4.934 4.340 0.000 0.000 0.282 170 L C 0.464 177.369 176.870 0.058 0.000 1.036 170 L CA -0.375 54.518 54.840 0.089 0.000 0.806 170 L CB 1.870 43.956 42.059 0.046 0.000 1.220 170 L HN 0.628 nan 8.230 nan 0.000 0.429 171 S N 2.547 118.275 115.700 0.046 0.000 2.779 171 S HA 0.520 4.990 4.470 0.000 0.000 0.293 171 S C -0.735 173.875 174.600 0.016 0.000 1.150 171 S CA -0.533 57.687 58.200 0.034 0.000 1.057 171 S CB 1.126 64.351 63.200 0.041 0.000 1.021 171 S HN 0.261 nan 8.310 nan 0.000 0.485 172 V N 4.871 124.790 119.914 0.008 0.000 2.509 172 V HA 0.690 4.810 4.120 0.000 0.000 0.284 172 V C 0.658 176.750 176.094 -0.003 0.000 1.047 172 V CA -0.423 61.873 62.300 -0.007 0.000 0.952 172 V CB 1.327 33.139 31.823 -0.018 0.000 0.988 172 V HN 0.957 nan 8.190 nan 0.000 0.469 173 T N 2.503 117.048 114.554 -0.014 0.000 2.906 173 T HA 0.838 5.188 4.350 0.000 0.000 0.295 173 T C -0.715 173.974 174.700 -0.019 0.000 1.061 173 T CA -0.942 61.149 62.100 -0.015 0.000 1.000 173 T CB 2.012 70.870 68.868 -0.016 0.000 1.103 173 T HN 0.710 nan 8.240 nan 0.000 0.486 174 M N 0.552 120.147 119.600 -0.009 0.000 2.602 174 M HA 0.868 5.348 4.480 0.000 0.000 0.312 174 M C -1.121 175.197 176.300 0.030 0.000 1.181 174 M CA -0.714 54.600 55.300 0.022 0.000 0.910 174 M CB 2.440 35.101 32.600 0.101 0.000 1.723 174 M HN 0.512 nan 8.290 nan 0.000 0.459 175 S N 0.622 116.367 115.700 0.076 0.000 2.569 175 S HA 0.744 5.214 4.470 0.000 0.000 0.280 175 S C -2.098 172.660 174.600 0.264 0.000 1.111 175 S CA -0.572 57.702 58.200 0.124 0.000 0.887 175 S CB 1.841 65.094 63.200 0.089 0.000 1.095 175 S HN 0.676 nan 8.310 nan 0.000 0.476 176 Y N 2.688 123.045 120.300 0.094 0.000 2.361 176 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 176 Y C -1.606 174.345 175.900 0.085 0.000 1.044 176 Y CA -1.539 56.633 58.100 0.121 0.000 1.085 176 Y CB 0.694 39.225 38.460 0.118 0.000 1.194 176 Y HN 0.709 nan 8.280 nan 0.000 0.438 177 L N 2.723 123.957 121.223 0.018 0.000 2.403 177 L HA 0.891 5.231 4.340 0.000 0.000 0.253 177 L C -1.261 175.538 176.870 -0.118 0.000 1.045 177 L CA -1.167 53.634 54.840 -0.065 0.000 0.845 177 L CB 2.370 44.467 42.059 0.062 0.000 1.447 177 L HN 0.575 nan 8.230 nan 0.000 0.411 178 E N 0.900 121.052 120.200 -0.080 0.000 2.266 178 E HA 0.690 5.041 4.350 0.000 0.000 0.268 178 E C -1.524 175.113 176.600 0.062 0.000 0.879 178 E CA -0.820 55.564 56.400 -0.027 0.000 0.762 178 E CB 2.404 32.044 29.700 -0.098 0.000 1.199 178 E HN 0.687 nan 8.360 nan 0.000 0.422 179 I N 3.552 124.199 120.570 0.128 0.000 2.339 179 I HA 0.318 4.488 4.170 0.000 0.000 0.290 179 I C -1.315 174.881 176.117 0.132 0.000 0.994 179 I CA -1.020 60.376 61.300 0.159 0.000 1.191 179 I CB 0.859 39.015 38.000 0.260 0.000 1.343 179 I HN 0.568 nan 8.210 nan 0.000 0.458 180 Y N 5.734 126.012 120.300 -0.037 0.000 2.361 180 Y HA 0.220 4.770 4.550 0.000 0.000 0.328 180 Y C -0.019 175.855 175.900 -0.043 0.000 1.044 180 Y CA -1.043 57.011 58.100 -0.078 0.000 1.085 180 Y CB 1.222 39.639 38.460 -0.072 0.000 1.194 180 Y HN 0.636 nan 8.280 nan 0.000 0.438 181 Q N 5.040 124.510 119.800 -0.551 0.000 2.416 181 Q HA -0.264 4.076 4.340 0.000 0.000 0.319 181 Q C -0.272 175.615 176.000 -0.187 0.000 1.318 181 Q CA 1.218 56.764 55.803 -0.428 0.000 0.915 181 Q CB -0.640 27.725 28.738 -0.622 0.000 1.184 181 Q HN 0.807 nan 8.270 nan 0.000 0.444 182 E N -2.136 118.016 120.200 -0.080 0.000 2.722 182 E HA -0.207 4.143 4.350 0.000 0.000 0.265 182 E C -0.591 176.012 176.600 0.004 0.000 1.081 182 E CA 1.416 57.812 56.400 -0.007 0.000 0.781 182 E CB -0.860 28.834 29.700 -0.010 0.000 1.372 182 E HN 0.572 nan 8.360 nan 0.000 0.423 183 K N -0.181 120.226 120.400 0.012 0.000 2.259 183 K HA 0.580 4.900 4.320 0.000 0.000 0.252 183 K C -0.010 176.629 176.600 0.065 0.000 0.936 183 K CA -0.811 55.499 56.287 0.037 0.000 0.810 183 K CB 2.433 34.957 32.500 0.040 0.000 1.143 183 K HN -0.187 nan 8.250 nan 0.000 0.427 184 V N 4.564 124.512 119.914 0.056 0.000 2.370 184 V HA 0.376 4.496 4.120 0.000 0.000 0.279 184 V C -0.393 175.728 176.094 0.045 0.000 1.029 184 V CA -0.706 61.630 62.300 0.060 0.000 0.870 184 V CB 0.669 32.527 31.823 0.059 0.000 0.984 184 V HN 0.550 nan 8.190 nan 0.000 0.451 185 L N 3.683 124.927 121.223 0.035 0.000 2.381 185 L HA 0.530 4.870 4.340 0.000 0.000 0.274 185 L C -0.599 176.262 176.870 -0.015 0.000 0.988 185 L CA -0.668 54.178 54.840 0.010 0.000 0.824 185 L CB 2.254 44.316 42.059 0.005 0.000 1.263 185 L HN 0.491 nan 8.230 nan 0.000 0.410 186 D N 3.075 123.469 120.400 -0.009 0.000 2.338 186 D HA 0.166 4.806 4.640 0.000 0.000 0.255 186 D C 0.743 177.014 176.300 -0.047 0.000 1.237 186 D CA 0.080 54.073 54.000 -0.011 0.000 0.883 186 D CB 1.352 42.158 40.800 0.010 0.000 1.087 186 D HN 0.434 nan 8.370 nan 0.000 0.485 187 L N 3.560 124.724 121.223 -0.099 0.000 2.478 187 L HA -0.007 4.333 4.340 0.000 0.000 0.223 187 L C 2.009 178.858 176.870 -0.036 0.000 1.140 187 L CA 0.309 55.059 54.840 -0.148 0.000 0.842 187 L CB 0.013 41.818 42.059 -0.424 0.000 0.953 187 L HN 0.450 nan 8.230 nan 0.000 0.452 188 L N -1.069 120.170 121.223 0.027 0.000 2.375 188 L HA 0.052 4.393 4.340 0.000 0.000 0.215 188 L C 0.434 177.320 176.870 0.028 0.000 1.108 188 L CA 0.477 55.349 54.840 0.054 0.000 0.830 188 L CB 0.039 42.139 42.059 0.068 0.000 0.959 188 L HN 0.120 nan 8.230 nan 0.000 0.457 189 D N 0.703 121.110 120.400 0.011 0.000 2.513 189 D HA 0.201 4.842 4.640 0.000 0.000 0.295 189 D C -2.452 173.845 176.300 -0.006 0.000 1.202 189 D CA -2.006 51.998 54.000 0.006 0.000 0.849 189 D CB 1.053 41.859 40.800 0.010 0.000 1.116 189 D HN -0.075 nan 8.370 nan 0.000 0.502 190 P HA 0.248 nan 4.420 nan 0.000 0.274 190 P C -0.032 177.258 177.300 -0.018 0.000 1.237 190 P CA -0.105 62.979 63.100 -0.027 0.000 0.793 190 P CB 1.012 32.688 31.700 -0.041 0.000 0.977 191 A N 1.507 124.317 122.820 -0.017 0.000 2.739 191 A HA -0.135 4.185 4.320 0.000 0.000 0.296 191 A C 0.990 178.572 177.584 -0.003 0.000 1.488 191 A CA 1.057 53.089 52.037 -0.010 0.000 0.746 191 A CB -2.725 16.268 19.000 -0.011 0.000 1.047 191 A HN 0.687 nan 8.150 nan 0.000 0.477 192 S N -1.197 114.503 115.700 -0.001 0.000 2.603 192 S HA 0.529 4.999 4.470 0.000 0.000 0.232 192 S C 1.672 176.276 174.600 0.008 0.000 1.016 192 S CA 0.985 59.187 58.200 0.004 0.000 0.976 192 S CB 0.130 63.334 63.200 0.006 0.000 0.921 192 S HN 2.732 nan 8.310 nan 0.000 0.516 193 G N 1.428 110.233 108.800 0.008 0.000 2.728 193 G HA2 -0.115 3.845 3.960 0.000 0.000 0.294 193 G HA3 -0.115 3.845 3.960 0.000 0.000 0.294 193 G C -1.123 173.788 174.900 0.018 0.000 1.342 193 G CA -0.353 44.755 45.100 0.013 0.000 0.866 193 G HN 0.373 nan 8.290 nan 0.000 0.534 194 D N 0.241 120.654 120.400 0.022 0.000 2.401 194 D HA 0.368 5.008 4.640 0.000 0.000 0.254 194 D C 0.785 177.100 176.300 0.025 0.000 1.192 194 D CA 0.284 54.299 54.000 0.026 0.000 0.885 194 D CB 0.276 41.090 40.800 0.023 0.000 1.147 194 D HN 0.504 nan 8.370 nan 0.000 0.478 195 L N 3.338 124.579 121.223 0.030 0.000 2.325 195 L HA 0.342 4.682 4.340 0.000 0.000 0.279 195 L C 0.310 177.200 176.870 0.033 0.000 1.054 195 L CA -1.095 53.764 54.840 0.031 0.000 0.804 195 L CB 1.889 43.970 42.059 0.036 0.000 1.200 195 L HN 0.123 nan 8.230 nan 0.000 0.436 196 V N 4.882 124.814 119.914 0.029 0.000 2.465 196 V HA 0.391 4.512 4.120 0.000 0.000 0.279 196 V C 0.126 176.239 176.094 0.032 0.000 1.045 196 V CA -0.326 61.991 62.300 0.028 0.000 0.938 196 V CB 1.343 33.179 31.823 0.023 0.000 0.986 196 V HN 0.486 nan 8.190 nan 0.000 0.467 197 I N 8.295 128.885 120.570 0.033 0.000 2.365 197 I HA 0.555 4.725 4.170 0.000 0.000 0.291 197 I C 0.392 176.525 176.117 0.027 0.000 1.004 197 I CA -0.445 60.876 61.300 0.034 0.000 1.311 197 I CB 0.772 38.793 38.000 0.035 0.000 1.401 197 I HN 0.560 nan 8.210 nan 0.000 0.491 198 R N 4.388 124.903 120.500 0.026 0.000 3.029 198 R HA 0.640 4.980 4.340 0.000 0.000 0.239 198 R C -0.849 175.460 176.300 0.015 0.000 1.351 198 R CA -0.949 55.162 56.100 0.019 0.000 1.052 198 R CB 1.562 31.875 30.300 0.020 0.000 1.354 198 R HN 0.593 nan 8.270 nan 0.000 0.499 199 E N 1.024 121.230 120.200 0.010 0.000 2.331 199 E HA 0.189 4.539 4.350 0.000 0.000 0.275 199 E C -1.356 175.249 176.600 0.007 0.000 0.895 199 E CA -0.542 55.861 56.400 0.004 0.000 0.753 199 E CB 1.733 31.430 29.700 -0.007 0.000 1.216 199 E HN 0.576 nan 8.360 nan 0.000 0.434 200 D N 1.270 121.675 120.400 0.009 0.000 2.466 200 D HA 0.120 4.760 4.640 0.000 0.000 0.262 200 D C 0.739 177.044 176.300 0.008 0.000 1.177 200 D CA -0.465 53.541 54.000 0.011 0.000 1.035 200 D CB 0.654 41.464 40.800 0.016 0.000 1.105 200 D HN 0.436 nan 8.370 nan 0.000 0.551 201 C N -0.883 118.423 119.300 0.010 0.000 2.430 201 C HA 0.014 4.474 4.460 0.000 0.000 0.288 201 C C 2.052 177.048 174.990 0.011 0.000 1.448 201 C CA 0.289 59.313 59.018 0.010 0.000 1.784 201 C CB -1.280 26.467 27.740 0.011 0.000 1.776 201 C HN 0.512 nan 8.230 nan 0.000 0.547 202 R N 0.033 120.541 120.500 0.013 0.000 2.334 202 R HA 0.228 4.568 4.340 0.000 0.000 0.216 202 R C 1.686 177.991 176.300 0.009 0.000 0.905 202 R CA 0.654 56.763 56.100 0.015 0.000 1.064 202 R CB 0.046 30.358 30.300 0.021 0.000 1.046 202 R HN 0.510 nan 8.270 nan 0.000 0.508 203 G N 1.090 109.891 108.800 0.001 0.000 2.176 203 G HA2 -0.251 3.710 3.960 0.000 0.000 0.253 203 G HA3 -0.251 3.710 3.960 0.000 0.000 0.253 203 G C -0.311 174.581 174.900 -0.014 0.000 0.979 203 G CA -0.325 44.768 45.100 -0.013 0.000 0.641 203 G HN 0.278 nan 8.290 nan 0.000 0.530 204 N N 1.008 119.710 118.700 0.004 0.000 2.497 204 N HA 0.326 5.066 4.740 0.000 0.000 0.268 204 N C 0.630 176.148 175.510 0.013 0.000 1.171 204 N CA -0.011 53.048 53.050 0.014 0.000 0.948 204 N CB 0.896 39.399 38.487 0.027 0.000 1.069 204 N HN 0.146 nan 8.380 nan 0.000 0.460 205 I N 3.071 123.653 120.570 0.019 0.000 2.575 205 I HA 0.253 4.423 4.170 0.000 0.000 0.285 205 I C 0.536 176.686 176.117 0.054 0.000 1.085 205 I CA -0.255 61.060 61.300 0.025 0.000 1.403 205 I CB 0.160 38.171 38.000 0.018 0.000 1.409 205 I HN 0.364 nan 8.210 nan 0.000 0.557 206 L N 4.930 126.182 121.223 0.048 0.000 2.472 206 L HA 0.666 5.006 4.340 0.000 0.000 0.260 206 L C -1.085 175.817 176.870 0.053 0.000 0.963 206 L CA -0.765 54.108 54.840 0.055 0.000 0.829 206 L CB 2.320 44.404 42.059 0.041 0.000 1.348 206 L HN 0.269 nan 8.230 nan 0.000 0.408 207 I N 2.314 122.920 120.570 0.061 0.000 2.388 207 I HA 0.379 4.549 4.170 0.000 0.000 0.281 207 I C -2.205 173.938 176.117 0.043 0.000 1.046 207 I CA -1.660 59.672 61.300 0.053 0.000 1.187 207 I CB 1.198 39.237 38.000 0.066 0.000 1.351 207 I HN 0.393 nan 8.210 nan 0.000 0.472 208 P HA 0.091 nan 4.420 nan 0.000 0.265 208 P C 0.973 178.288 177.300 0.026 0.000 1.193 208 P CA 0.523 63.639 63.100 0.028 0.000 0.765 208 P CB 0.688 32.401 31.700 0.023 0.000 0.823 209 G N 1.569 110.383 108.800 0.024 0.000 2.153 209 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 209 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 209 G C -0.145 174.769 174.900 0.024 0.000 0.994 209 G CA -0.103 45.009 45.100 0.021 0.000 0.698 209 G HN 0.599 nan 8.290 nan 0.000 0.521 210 L N 2.545 123.787 121.223 0.031 0.000 2.361 210 L HA 0.638 4.978 4.340 0.000 0.000 0.278 210 L C 1.001 177.889 176.870 0.029 0.000 1.113 210 L CA -0.010 54.852 54.840 0.037 0.000 0.849 210 L CB 0.820 42.911 42.059 0.054 0.000 1.155 210 L HN 0.534 nan 8.230 nan 0.000 0.452 211 S N 4.313 120.027 115.700 0.023 0.000 2.549 211 S HA 0.351 4.821 4.470 0.000 0.000 0.283 211 S C -0.311 174.289 174.600 0.001 0.000 1.320 211 S CA -0.631 57.574 58.200 0.008 0.000 1.058 211 S CB 0.570 63.771 63.200 0.002 0.000 0.882 211 S HN 0.737 nan 8.310 nan 0.000 0.498 212 Q N 1.490 121.279 119.800 -0.018 0.000 2.325 212 Q HA 0.397 4.737 4.340 0.000 0.000 0.270 212 Q C -0.976 174.978 176.000 -0.077 0.000 1.020 212 Q CA -0.874 54.910 55.803 -0.032 0.000 0.785 212 Q CB 1.718 30.448 28.738 -0.013 0.000 1.259 212 Q HN 0.484 nan 8.270 nan 0.000 0.452 213 K N 3.504 123.819 120.400 -0.140 0.000 2.265 213 K HA 0.403 4.723 4.320 0.000 0.000 0.267 213 K C -2.542 173.984 176.600 -0.123 0.000 0.994 213 K CA -2.249 53.887 56.287 -0.251 0.000 0.860 213 K CB 1.378 33.443 32.500 -0.724 0.000 1.099 213 K HN 0.385 nan 8.250 nan 0.000 0.448 214 P HA 0.198 nan 4.420 nan 0.000 0.271 214 P C -0.254 177.070 177.300 0.040 0.000 1.220 214 P CA -0.247 62.854 63.100 0.002 0.000 0.768 214 P CB 0.363 32.073 31.700 0.017 0.000 0.848 215 I N -0.826 119.772 120.570 0.048 0.000 2.647 215 I HA 0.553 4.723 4.170 0.000 0.000 0.295 215 I C 0.504 176.654 176.117 0.055 0.000 1.078 215 I CA -0.729 60.619 61.300 0.080 0.000 1.048 215 I CB 2.398 40.465 38.000 0.111 0.000 1.239 215 I HN 0.233 nan 8.210 nan 0.000 0.421 216 S N 3.262 118.999 115.700 0.061 0.000 3.056 216 S HA 0.255 4.725 4.470 0.000 0.000 0.255 216 S C 0.716 175.352 174.600 0.060 0.000 1.079 216 S CA 0.661 58.891 58.200 0.049 0.000 0.810 216 S CB -0.149 63.078 63.200 0.045 0.000 0.810 216 S HN 0.919 nan 8.310 nan 0.000 0.477 217 S N 0.120 115.865 115.700 0.076 0.000 2.745 217 S HA 0.584 5.054 4.470 0.000 0.000 0.292 217 S C 0.443 175.135 174.600 0.153 0.000 1.133 217 S CA -0.546 57.717 58.200 0.105 0.000 0.998 217 S CB 0.515 63.768 63.200 0.088 0.000 1.087 217 S HN 0.288 nan 8.310 nan 0.000 0.551 218 F N 1.204 121.180 119.950 0.044 0.000 2.206 218 F HA 0.144 4.672 4.527 0.000 0.000 0.298 218 F C 2.483 178.359 175.800 0.127 0.000 1.090 218 F CA 1.264 59.316 58.000 0.086 0.000 1.323 218 F CB -0.852 38.170 39.000 0.037 0.000 1.028 218 F HN 0.759 nan 8.300 nan 0.000 0.492 219 A N -0.090 122.813 122.820 0.139 0.000 1.978 219 A HA -0.200 4.120 4.320 0.000 0.000 0.220 219 A C 1.940 179.498 177.584 -0.044 0.000 1.170 219 A CA 1.985 54.039 52.037 0.028 0.000 0.636 219 A CB -0.875 18.156 19.000 0.051 0.000 0.810 219 A HN 0.392 nan 8.150 nan 0.000 0.448 220 D N -0.888 119.517 120.400 0.009 0.000 2.097 220 D HA -0.150 4.490 4.640 0.000 0.000 0.195 220 D C 1.578 177.912 176.300 0.058 0.000 0.989 220 D CA 1.347 55.367 54.000 0.034 0.000 0.827 220 D CB -0.540 40.320 40.800 0.099 0.000 0.966 220 D HN 0.457 nan 8.370 nan 0.000 0.456 221 F N 2.134 121.989 119.950 -0.158 0.000 2.043 221 F HA -0.195 4.332 4.527 0.000 0.000 0.297 221 F C 2.140 177.807 175.800 -0.221 0.000 1.121 221 F CA 1.644 59.498 58.000 -0.243 0.000 1.199 221 F CB -0.381 38.294 39.000 -0.543 0.000 0.968 221 F HN -0.075 nan 8.300 nan 0.000 0.478 222 E N 0.029 119.886 120.200 -0.571 0.000 2.085 222 E HA -0.305 4.046 4.350 0.000 0.000 0.194 222 E C 2.393 178.808 176.600 -0.309 0.000 0.994 222 E CA 1.316 57.430 56.400 -0.478 0.000 0.801 222 E CB -0.434 29.108 29.700 -0.263 0.000 0.743 222 E HN 0.409 nan 8.360 nan 0.000 0.453 223 R N 0.304 120.644 120.500 -0.266 0.000 2.159 223 R HA -0.234 4.106 4.340 0.000 0.000 0.249 223 R C 2.219 178.299 176.300 -0.367 0.000 1.136 223 R CA 2.045 57.950 56.100 -0.325 0.000 0.951 223 R CB -0.199 29.838 30.300 -0.437 0.000 0.876 223 R HN 0.365 nan 8.270 nan 0.000 0.440 224 H N -1.955 117.031 119.070 -0.141 0.000 2.465 224 H HA -0.048 4.508 4.556 0.000 0.000 0.289 224 H C 1.741 176.976 175.328 -0.155 0.000 1.022 224 H CA 1.108 57.092 56.048 -0.106 0.000 1.340 224 H CB -0.168 29.567 29.762 -0.046 0.000 1.437 224 H HN 0.249 nan 8.280 nan 0.000 0.539 225 F N 1.680 121.393 119.950 -0.395 0.000 2.118 225 F HA -0.045 4.482 4.527 0.000 0.000 0.293 225 F C 2.301 177.906 175.800 -0.325 0.000 1.102 225 F CA 0.635 58.309 58.000 -0.543 0.000 1.247 225 F CB -0.480 37.783 39.000 -1.228 0.000 1.017 225 F HN -0.092 nan 8.300 nan 0.000 0.475 226 L N 0.572 121.671 121.223 -0.207 0.000 1.990 226 L HA -0.207 4.133 4.340 0.000 0.000 0.213 226 L C -0.451 176.312 176.870 -0.178 0.000 1.072 226 L CA 1.763 56.509 54.840 -0.156 0.000 0.755 226 L CB -2.304 39.703 42.059 -0.088 0.000 0.889 226 L HN 0.172 nan 8.230 nan 0.000 0.432 227 P HA -0.082 nan 4.420 nan 0.000 0.219 227 P C 1.311 178.547 177.300 -0.108 0.000 1.150 227 P CA 1.489 64.526 63.100 -0.106 0.000 0.814 227 P CB 0.006 31.657 31.700 -0.081 0.000 0.787 228 A N -0.676 122.073 122.820 -0.117 0.000 2.014 228 A HA -0.087 4.233 4.320 0.000 0.000 0.218 228 A C 2.431 179.958 177.584 -0.093 0.000 1.163 228 A CA 1.540 53.539 52.037 -0.064 0.000 0.652 228 A CB -1.503 17.546 19.000 0.083 0.000 0.808 228 A HN 0.133 nan 8.150 nan 0.000 0.449 229 S N -0.888 114.678 115.700 -0.222 0.000 2.474 229 S HA 0.007 4.477 4.470 0.000 0.000 0.235 229 S C 1.020 175.550 174.600 -0.117 0.000 0.997 229 S CA 0.652 58.722 58.200 -0.216 0.000 0.949 229 S CB -0.148 62.800 63.200 -0.419 0.000 0.766 229 S HN 0.664 nan 8.310 nan 0.000 0.517 243 S N 1.082 116.728 115.700 -0.091 0.000 2.481 243 S HA -0.007 4.463 4.470 0.000 0.000 0.231 243 S C 1.790 176.373 174.600 -0.029 0.000 0.996 243 S CA 1.656 59.816 58.200 -0.067 0.000 0.942 243 S CB 0.069 63.244 63.200 -0.042 0.000 0.768 243 S HN 0.563 nan 8.310 nan 0.000 0.520 244 S N 1.827 117.514 115.700 -0.022 0.000 2.474 244 S HA 0.117 4.587 4.470 0.000 0.000 0.235 244 S C 1.565 176.157 174.600 -0.013 0.000 0.997 244 S CA 0.524 58.719 58.200 -0.008 0.000 0.949 244 S CB -0.149 63.049 63.200 -0.003 0.000 0.766 244 S HN 0.592 nan 8.310 nan 0.000 0.517 245 R N 1.043 121.534 120.500 -0.014 0.000 2.472 245 R HA 0.226 4.566 4.340 0.000 0.000 0.279 245 R C -0.039 176.264 176.300 0.005 0.000 0.953 245 R CA 0.027 56.134 56.100 0.012 0.000 1.088 245 R CB 0.605 30.952 30.300 0.078 0.000 1.197 245 R HN 0.374 nan 8.270 nan 0.000 0.536 246 S N -0.464 115.202 115.700 -0.057 0.000 2.632 246 S HA 0.425 4.895 4.470 0.000 0.000 0.289 246 S C -0.786 173.730 174.600 -0.140 0.000 1.115 246 S CA -1.054 57.076 58.200 -0.117 0.000 0.889 246 S CB 1.675 64.856 63.200 -0.032 0.000 1.116 246 S HN 0.071 nan 8.310 nan 0.000 0.486 247 H N 0.784 119.905 119.070 0.085 0.000 2.552 247 H HA 0.643 5.199 4.556 0.000 0.000 0.311 247 H C -0.132 175.238 175.328 0.069 0.000 1.071 247 H CA -0.351 55.745 56.048 0.079 0.000 1.307 247 H CB 1.114 30.929 29.762 0.088 0.000 1.416 247 H HN 0.885 nan 8.280 nan 0.000 0.464 248 A N 4.134 127.075 122.820 0.203 0.000 2.260 248 A HA 0.442 4.762 4.320 0.000 0.000 0.312 248 A C -0.168 177.592 177.584 0.294 0.000 1.321 248 A CA -0.621 51.517 52.037 0.168 0.000 0.928 248 A CB 0.152 19.273 19.000 0.201 0.000 1.158 248 A HN 0.447 nan 8.150 nan 0.000 0.542 249 V N 4.551 124.634 119.914 0.281 0.000 2.313 249 V HA 0.264 4.384 4.120 0.000 0.000 0.278 249 V C -0.354 176.054 176.094 0.523 0.000 1.017 249 V CA -0.445 62.075 62.300 0.367 0.000 0.823 249 V CB 0.964 32.966 31.823 0.299 0.000 1.010 249 V HN 0.801 nan 8.190 nan 0.000 0.443 250 L N 6.490 128.026 121.223 0.523 0.000 2.276 250 L HA 0.613 4.953 4.340 0.000 0.000 0.286 250 L C -0.634 176.362 176.870 0.211 0.000 1.061 250 L CA -0.071 55.014 54.840 0.409 0.000 0.807 250 L CB 1.272 43.474 42.059 0.237 0.000 1.177 250 L HN 0.622 nan 8.230 nan 0.000 0.429 251 L N 6.648 127.937 121.223 0.109 0.000 2.313 251 L HA 0.643 4.983 4.340 0.000 0.000 0.283 251 L C -1.150 175.645 176.870 -0.125 0.000 1.013 251 L CA -0.212 54.526 54.840 -0.169 0.000 0.816 251 L CB 1.719 43.640 42.059 -0.230 0.000 1.236 251 L HN 0.381 nan 8.230 nan 0.000 0.419 252 V N 5.410 125.213 119.914 -0.184 0.000 2.378 252 V HA 0.459 4.579 4.120 0.000 0.000 0.288 252 V C -0.166 175.841 176.094 -0.144 0.000 1.016 252 V CA -0.727 61.492 62.300 -0.135 0.000 0.840 252 V CB 1.282 33.020 31.823 -0.143 0.000 0.994 252 V HN 0.746 nan 8.190 nan 0.000 0.431 253 K N 4.009 124.347 120.400 -0.103 0.000 2.265 253 K HA 0.664 4.984 4.320 0.000 0.000 0.267 253 K C -1.211 175.359 176.600 -0.051 0.000 0.994 253 K CA -0.501 55.737 56.287 -0.081 0.000 0.860 253 K CB 1.755 34.218 32.500 -0.062 0.000 1.099 253 K HN 0.505 nan 8.250 nan 0.000 0.448 254 V N 3.842 123.729 119.914 -0.046 0.000 2.328 254 V HA 0.153 4.273 4.120 0.000 0.000 0.278 254 V C -0.441 175.647 176.094 -0.011 0.000 1.021 254 V CA -0.802 61.478 62.300 -0.034 0.000 0.838 254 V CB 1.063 32.855 31.823 -0.052 0.000 0.999 254 V HN 0.796 nan 8.190 nan 0.000 0.447 255 D N 3.694 124.101 120.400 0.011 0.000 2.210 255 D HA 0.580 5.220 4.640 0.000 0.000 0.249 255 D C -0.347 175.998 176.300 0.074 0.000 1.078 255 D CA -0.109 53.916 54.000 0.041 0.000 0.875 255 D CB 1.045 41.870 40.800 0.043 0.000 1.175 255 D HN 0.618 nan 8.370 nan 0.000 0.440 256 Q N 2.098 121.972 119.800 0.124 0.000 2.347 256 Q HA 0.523 4.863 4.340 0.000 0.000 0.271 256 Q C -0.876 175.356 176.000 0.386 0.000 1.064 256 Q CA -0.899 55.048 55.803 0.240 0.000 0.800 256 Q CB 3.010 31.811 28.738 0.105 0.000 1.304 256 Q HN 0.229 nan 8.270 nan 0.000 0.438 257 R N 1.902 122.665 120.500 0.438 0.000 2.510 257 R HA 0.214 4.554 4.340 0.000 0.000 0.294 257 R C -1.147 175.117 176.300 -0.060 0.000 1.056 257 R CA -0.324 55.895 56.100 0.199 0.000 0.918 257 R CB 1.467 31.842 30.300 0.125 0.000 1.187 257 R HN 0.710 nan 8.270 nan 0.000 0.437 258 E N 2.823 122.693 120.200 -0.550 0.000 2.376 258 E HA 0.039 4.389 4.350 0.000 0.000 0.266 258 E C 0.487 176.818 176.600 -0.448 0.000 1.009 258 E CA 0.146 55.950 56.400 -0.993 0.000 0.902 258 E CB 0.978 29.961 29.700 -1.194 0.000 0.972 258 E HN 0.470 nan 8.360 nan 0.000 0.439 259 R N 2.447 122.690 120.500 -0.429 0.000 2.265 259 R HA 0.195 4.535 4.340 0.000 0.000 0.194 259 R C 0.324 176.416 176.300 -0.347 0.000 0.931 259 R CA 0.198 56.180 56.100 -0.198 0.000 1.032 259 R CB 0.304 30.537 30.300 -0.112 0.000 0.980 259 R HN 0.370 nan 8.270 nan 0.000 0.497 260 L N -0.331 120.492 121.223 -0.666 0.000 2.298 260 L HA 0.537 4.877 4.340 0.000 0.000 0.268 260 L C 0.057 176.038 176.870 -1.483 0.000 1.010 260 L CA -1.230 53.090 54.840 -0.868 0.000 0.812 260 L CB 1.088 42.877 42.059 -0.449 0.000 1.331 260 L HN -0.072 nan 8.230 nan 0.000 0.450 261 A N 0.951 123.050 122.820 -1.201 0.000 2.445 261 A HA 0.311 4.631 4.320 0.000 0.000 0.242 261 A C -1.612 175.729 177.584 -0.404 0.000 1.075 261 A CA -0.752 50.846 52.037 -0.732 0.000 0.777 261 A CB -0.423 18.497 19.000 -0.134 0.000 1.013 261 A HN 0.639 nan 8.150 nan 0.000 0.493 262 P HA 0.089 nan 4.420 nan 0.000 0.249 262 P C -0.255 177.095 177.300 0.083 0.000 1.241 262 P CA 0.119 63.199 63.100 -0.032 0.000 0.781 262 P CB -0.346 31.356 31.700 0.003 0.000 1.088 263 F N -1.823 118.036 119.950 -0.152 0.000 3.043 263 F HA -0.229 4.298 4.527 0.000 0.000 0.290 263 F C 0.796 176.517 175.800 -0.132 0.000 0.844 263 F CA -0.006 57.893 58.000 -0.167 0.000 1.184 263 F CB -2.415 36.523 39.000 -0.104 0.000 1.246 263 F HN -0.009 nan 8.300 nan 0.000 0.536 264 R N 0.365 120.845 120.500 -0.033 0.000 2.784 264 R HA 0.390 4.730 4.340 0.000 0.000 0.266 264 R C 0.117 176.476 176.300 0.097 0.000 1.044 264 R CA 0.265 56.401 56.100 0.060 0.000 1.151 264 R CB 0.345 30.724 30.300 0.131 0.000 1.037 264 R HN 0.373 nan 8.270 nan 0.000 0.478 265 Q N 1.010 120.911 119.800 0.169 0.000 2.285 265 Q HA 0.370 4.710 4.340 0.000 0.000 0.269 265 Q C -1.074 175.044 176.000 0.198 0.000 1.030 265 Q CA -0.752 55.169 55.803 0.196 0.000 0.788 265 Q CB 2.579 31.392 28.738 0.123 0.000 1.266 265 Q HN 0.560 nan 8.270 nan 0.000 0.438 266 R N 0.444 121.077 120.500 0.222 0.000 2.831 266 R HA 0.691 5.031 4.340 0.000 0.000 0.266 266 R C -1.210 175.143 176.300 0.088 0.000 1.051 266 R CA -1.118 55.061 56.100 0.132 0.000 0.943 266 R CB 1.895 32.260 30.300 0.108 0.000 1.228 266 R HN 0.512 nan 8.270 nan 0.000 0.467 267 E N 0.510 120.740 120.200 0.050 0.000 2.343 267 E HA 0.468 4.818 4.350 0.000 0.000 0.278 267 E C -1.484 175.123 176.600 0.011 0.000 0.910 267 E CA -1.033 55.383 56.400 0.027 0.000 0.757 267 E CB 2.475 32.194 29.700 0.032 0.000 1.218 267 E HN 0.794 nan 8.360 nan 0.000 0.435 268 G N 2.755 111.550 108.800 -0.009 0.000 2.530 268 G HA2 0.499 4.459 3.960 0.000 0.000 0.316 268 G HA3 0.499 4.459 3.960 0.000 0.000 0.316 268 G C -1.223 173.661 174.900 -0.028 0.000 1.298 268 G CA -0.650 44.445 45.100 -0.007 0.000 0.948 268 G HN 0.335 nan 8.290 nan 0.000 0.486 269 K N 1.009 121.396 120.400 -0.021 0.000 2.235 269 K HA 0.480 4.800 4.320 0.000 0.000 0.266 269 K C -0.977 175.566 176.600 -0.095 0.000 0.980 269 K CA -0.679 55.547 56.287 -0.101 0.000 0.849 269 K CB 2.274 34.718 32.500 -0.093 0.000 1.098 269 K HN 0.317 nan 8.250 nan 0.000 0.445 270 L N 4.339 125.460 121.223 -0.170 0.000 2.287 270 L HA 0.400 4.740 4.340 0.000 0.000 0.287 270 L C -1.640 175.111 176.870 -0.198 0.000 1.022 270 L CA -0.299 54.484 54.840 -0.096 0.000 0.814 270 L CB 0.425 42.445 42.059 -0.064 0.000 1.217 270 L HN 0.498 nan 8.230 nan 0.000 0.420 271 Y N 5.657 125.991 120.300 0.057 0.000 2.328 271 Y HA 0.568 5.119 4.550 0.000 0.000 0.337 271 Y C -0.420 175.527 175.900 0.078 0.000 1.008 271 Y CA -0.386 57.760 58.100 0.076 0.000 1.129 271 Y CB 1.370 39.880 38.460 0.082 0.000 1.185 271 Y HN 0.417 nan 8.280 nan 0.000 0.476 272 L N 6.210 127.567 121.223 0.222 0.000 2.342 272 L HA 0.572 4.912 4.340 0.000 0.000 0.276 272 L C -0.922 176.083 176.870 0.224 0.000 0.997 272 L CA -0.306 54.637 54.840 0.173 0.000 0.838 272 L CB 1.070 43.182 42.059 0.089 0.000 1.224 272 L HN 0.551 nan 8.230 nan 0.000 0.416 273 I N 2.349 123.042 120.570 0.205 0.000 2.466 273 I HA 0.296 4.466 4.170 0.000 0.000 0.289 273 I C -0.897 175.331 176.117 0.185 0.000 1.026 273 I CA -0.422 61.007 61.300 0.214 0.000 1.078 273 I CB 2.418 40.525 38.000 0.178 0.000 1.249 273 I HN 0.444 nan 8.210 nan 0.000 0.429 274 D N 7.686 128.210 120.400 0.206 0.000 2.460 274 D HA 0.420 5.060 4.640 0.000 0.000 0.232 274 D C -0.492 175.917 176.300 0.181 0.000 1.079 274 D CA -0.232 53.872 54.000 0.174 0.000 0.864 274 D CB 0.760 41.670 40.800 0.185 0.000 1.048 274 D HN 0.306 nan 8.370 nan 0.000 0.523 275 L N 1.675 122.997 121.223 0.164 0.000 2.466 275 L HA 0.486 4.826 4.340 0.000 0.000 0.257 275 L C 1.224 178.216 176.870 0.203 0.000 1.189 275 L CA -0.942 54.047 54.840 0.248 0.000 0.813 275 L CB 0.573 42.721 42.059 0.148 0.000 1.118 275 L HN 0.369 nan 8.230 nan 0.000 0.471 276 A N 0.726 123.729 122.820 0.305 0.000 2.466 276 A HA 0.383 4.703 4.320 0.000 0.000 0.238 276 A C 0.620 178.188 177.584 -0.026 0.000 1.074 276 A CA 0.133 52.200 52.037 0.050 0.000 0.774 276 A CB -0.180 18.764 19.000 -0.092 0.000 1.015 276 A HN 0.807 nan 8.150 nan 0.000 0.498 277 G N 0.257 109.023 108.800 -0.057 0.000 2.305 277 G HA2 0.326 4.286 3.960 0.000 0.000 0.243 277 G HA3 0.326 4.286 3.960 0.000 0.000 0.243 277 G C 1.045 175.845 174.900 -0.167 0.000 1.288 277 G CA 0.385 45.418 45.100 -0.111 0.000 0.901 277 G HN 1.495 nan 8.290 nan 0.000 0.516 278 S N 1.052 116.560 115.700 -0.320 0.000 2.561 278 S HA -0.063 4.407 4.470 0.000 0.000 0.225 278 S C 1.612 176.142 174.600 -0.117 0.000 0.977 278 S CA 0.982 58.970 58.200 -0.354 0.000 0.926 278 S CB -0.037 62.724 63.200 -0.732 0.000 0.769 278 S HN 0.654 nan 8.310 nan 0.000 0.533 279 E N 1.907 122.067 120.200 -0.067 0.000 2.169 279 E HA -0.110 4.240 4.350 0.000 0.000 0.202 279 E C 0.364 176.969 176.600 0.008 0.000 1.016 279 E CA 1.580 57.973 56.400 -0.011 0.000 0.817 279 E CB -0.327 29.369 29.700 -0.006 0.000 0.736 279 E HN 0.622 nan 8.360 nan 0.000 0.462 296 A N 2.199 125.029 122.820 0.015 0.000 2.407 296 A HA 0.694 5.014 4.320 0.000 0.000 0.248 296 A C 0.477 178.074 177.584 0.020 0.000 1.082 296 A CA -0.161 51.879 52.037 0.005 0.000 0.785 296 A CB 0.228 19.223 19.000 -0.008 0.000 1.020 296 A HN 0.782 nan 8.150 nan 0.000 0.489 297 I N 2.675 123.248 120.570 0.005 0.000 2.325 297 I HA 0.074 4.244 4.170 0.000 0.000 0.291 297 I C 0.561 176.694 176.117 0.026 0.000 1.019 297 I CA -0.347 60.971 61.300 0.030 0.000 1.302 297 I CB 0.678 38.645 38.000 -0.055 0.000 1.401 297 I HN 0.664 nan 8.210 nan 0.000 0.485 298 N N 4.954 123.705 118.700 0.086 0.000 2.405 298 N HA 0.043 4.783 4.740 0.000 0.000 0.260 298 N C 0.869 176.476 175.510 0.163 0.000 1.152 298 N CA 0.203 53.312 53.050 0.099 0.000 0.948 298 N CB 1.229 39.794 38.487 0.129 0.000 1.111 298 N HN 0.569 nan 8.380 nan 0.000 0.485 299 T N 1.956 116.571 114.554 0.103 0.000 2.759 299 T HA -0.106 4.244 4.350 0.000 0.000 0.269 299 T C 1.677 176.508 174.700 0.218 0.000 1.042 299 T CA 1.385 63.557 62.100 0.120 0.000 1.140 299 T CB 0.085 68.979 68.868 0.044 0.000 0.864 299 T HN 0.471 nan 8.240 nan 0.000 0.455 300 S N 0.510 116.350 115.700 0.234 0.000 2.436 300 S HA 0.193 4.663 4.470 0.000 0.000 0.228 300 S C 1.921 176.638 174.600 0.194 0.000 1.014 300 S CA 0.377 58.707 58.200 0.217 0.000 0.950 300 S CB -0.194 63.150 63.200 0.240 0.000 0.784 300 S HN 0.370 nan 8.310 nan 0.000 0.504 301 L N -0.300 121.087 121.223 0.274 0.000 2.072 301 L HA -0.030 4.310 4.340 0.000 0.000 0.205 301 L C 2.124 179.219 176.870 0.374 0.000 1.079 301 L CA 1.131 56.140 54.840 0.282 0.000 0.752 301 L CB -0.524 41.698 42.059 0.272 0.000 0.906 301 L HN 0.278 nan 8.230 nan 0.000 0.436 302 F N 0.602 120.675 119.950 0.204 0.000 2.065 302 F HA -0.274 4.253 4.527 0.000 0.000 0.298 302 F C 2.294 178.177 175.800 0.139 0.000 1.112 302 F CA 1.953 60.060 58.000 0.178 0.000 1.212 302 F CB -0.227 38.840 39.000 0.112 0.000 0.975 302 F HN -0.260 nan 8.300 nan 0.000 0.476 303 V N 0.058 120.146 119.914 0.289 0.000 2.453 303 V HA -0.230 3.890 4.120 0.000 0.000 0.247 303 V C 2.246 178.359 176.094 0.032 0.000 1.048 303 V CA 1.407 63.789 62.300 0.137 0.000 1.049 303 V CB -0.701 31.224 31.823 0.170 0.000 0.672 303 V HN 0.427 nan 8.190 nan 0.000 0.457 304 L N 1.677 122.958 121.223 0.096 0.000 2.043 304 L HA -0.122 4.218 4.340 0.000 0.000 0.212 304 L C 2.330 179.196 176.870 -0.006 0.000 1.075 304 L CA 2.570 57.460 54.840 0.083 0.000 0.752 304 L CB -1.249 40.916 42.059 0.177 0.000 0.891 304 L HN 0.281 nan 8.230 nan 0.000 0.432 305 G N -0.889 107.910 108.800 -0.001 0.000 2.418 305 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 305 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 305 G C 1.626 176.270 174.900 -0.428 0.000 1.158 305 G CA 0.839 45.629 45.100 -0.516 0.000 0.771 305 G HN 0.433 nan 8.290 nan 0.000 0.545 306 K N 0.050 120.259 120.400 -0.319 0.000 2.057 306 K HA 0.010 4.331 4.320 0.000 0.000 0.206 306 K C 2.560 179.015 176.600 -0.240 0.000 1.050 306 K CA 0.946 57.067 56.287 -0.277 0.000 0.935 306 K CB -0.420 31.943 32.500 -0.229 0.000 0.715 306 K HN 0.229 nan 8.250 nan 0.000 0.439 307 V N 1.406 121.185 119.914 -0.224 0.000 2.307 307 V HA -0.204 3.916 4.120 0.000 0.000 0.245 307 V C 2.400 178.353 176.094 -0.234 0.000 1.045 307 V CA 1.371 63.511 62.300 -0.267 0.000 1.024 307 V CB -0.243 31.424 31.823 -0.260 0.000 0.651 307 V HN 0.048 nan 8.190 nan 0.000 0.449 308 V N 0.169 119.953 119.914 -0.216 0.000 2.287 308 V HA -0.278 3.842 4.120 0.000 0.000 0.248 308 V C 2.292 178.247 176.094 -0.231 0.000 1.053 308 V CA 2.289 64.462 62.300 -0.212 0.000 1.027 308 V CB -0.744 30.922 31.823 -0.262 0.000 0.646 308 V HN 0.546 nan 8.190 nan 0.000 0.447 309 D N 0.340 120.573 120.400 -0.279 0.000 2.117 309 D HA -0.131 4.510 4.640 0.000 0.000 0.197 309 D C 2.223 178.411 176.300 -0.187 0.000 0.987 309 D CA 1.706 55.562 54.000 -0.240 0.000 0.829 309 D CB -0.396 40.249 40.800 -0.257 0.000 0.961 309 D HN 0.439 nan 8.370 nan 0.000 0.460 310 A N 0.473 123.180 122.820 -0.188 0.000 1.902 310 A HA -0.119 4.201 4.320 0.000 0.000 0.217 310 A C 2.395 179.892 177.584 -0.145 0.000 1.181 310 A CA 0.977 52.917 52.037 -0.160 0.000 0.623 310 A CB -0.758 18.135 19.000 -0.179 0.000 0.818 310 A HN 0.214 nan 8.150 nan 0.000 0.443 311 L N -0.538 120.593 121.223 -0.153 0.000 2.056 311 L HA -0.131 4.209 4.340 0.000 0.000 0.207 311 L C 1.733 178.538 176.870 -0.108 0.000 1.078 311 L CA 1.115 55.883 54.840 -0.119 0.000 0.749 311 L CB -0.479 41.520 42.059 -0.100 0.000 0.901 311 L HN 0.297 nan 8.230 nan 0.000 0.433 312 N N -0.429 118.200 118.700 -0.118 0.000 2.398 312 N HA -0.059 4.681 4.740 0.000 0.000 0.188 312 N C 1.072 176.518 175.510 -0.107 0.000 1.122 312 N CA 0.566 53.550 53.050 -0.109 0.000 0.866 312 N CB 0.315 38.729 38.487 -0.122 0.000 0.970 312 N HN 0.442 nan 8.380 nan 0.000 0.462 313 Q N -1.259 118.475 119.800 -0.110 0.000 2.171 313 Q HA 0.304 4.644 4.340 0.000 0.000 0.218 313 Q C 0.448 176.396 176.000 -0.085 0.000 0.822 313 Q CA -0.031 55.715 55.803 -0.095 0.000 0.987 313 Q CB 0.965 29.643 28.738 -0.100 0.000 1.144 313 Q HN 0.192 nan 8.270 nan 0.000 0.494 314 G N 1.615 110.359 108.800 -0.092 0.000 2.249 314 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 314 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 314 G C -0.036 174.813 174.900 -0.085 0.000 1.036 314 G CA -0.001 45.044 45.100 -0.092 0.000 0.824 314 G HN 0.269 nan 8.290 nan 0.000 0.504 315 L N -0.099 121.075 121.223 -0.082 0.000 2.456 315 L HA 0.197 4.537 4.340 0.000 0.000 0.272 315 L C 0.243 177.086 176.870 -0.046 0.000 1.189 315 L CA -1.379 53.425 54.840 -0.060 0.000 0.846 315 L CB 0.369 42.388 42.059 -0.067 0.000 1.111 315 L HN 0.040 nan 8.230 nan 0.000 0.475 316 P HA -0.106 nan 4.420 nan 0.000 0.217 316 P C 0.422 177.802 177.300 0.132 0.000 1.150 316 P CA 1.174 64.323 63.100 0.082 0.000 0.832 316 P CB 0.081 31.861 31.700 0.133 0.000 0.787 317 R N 0.800 121.328 120.500 0.046 0.000 2.255 317 R HA 0.536 4.876 4.340 0.000 0.000 0.326 317 R C -0.580 175.692 176.300 -0.047 0.000 0.986 317 R CA -0.546 55.565 56.100 0.018 0.000 0.847 317 R CB 0.032 30.331 30.300 -0.002 0.000 1.111 317 R HN -0.024 nan 8.270 nan 0.000 0.452 318 V N 5.310 125.178 119.914 -0.075 0.000 2.334 318 V HA 0.424 4.545 4.120 0.000 0.000 0.281 318 V C -1.865 174.056 176.094 -0.288 0.000 1.016 318 V CA -1.686 60.463 62.300 -0.252 0.000 0.832 318 V CB 1.982 33.571 31.823 -0.390 0.000 0.999 318 V HN 0.906 nan 8.190 nan 0.000 0.439 319 P HA 0.225 nan 4.420 nan 0.000 0.214 319 P C 0.439 177.693 177.300 -0.077 0.000 1.826 319 P CA -0.285 62.752 63.100 -0.104 0.000 0.977 319 P CB -0.038 31.630 31.700 -0.054 0.000 1.930 320 Y N 1.397 121.698 120.300 0.002 0.000 2.114 320 Y HA -0.318 4.233 4.550 0.000 0.000 0.282 320 Y C 2.947 178.852 175.900 0.010 0.000 1.165 320 Y CA 2.239 60.340 58.100 0.001 0.000 1.148 320 Y CB -1.072 37.385 38.460 -0.005 0.000 0.972 320 Y HN 0.161 nan 8.280 nan 0.000 0.504 321 R N 0.565 121.176 120.500 0.185 0.000 2.339 321 R HA -0.064 4.276 4.340 0.000 0.000 0.199 321 R C 1.061 177.409 176.300 0.081 0.000 1.018 321 R CA 1.625 57.791 56.100 0.110 0.000 1.036 321 R CB -1.163 29.186 30.300 0.083 0.000 0.899 321 R HN 0.328 nan 8.270 nan 0.000 0.473 322 D N -0.290 120.158 120.400 0.080 0.000 2.355 322 D HA 0.031 4.671 4.640 0.000 0.000 0.218 322 D C 0.282 176.632 176.300 0.084 0.000 1.004 322 D CA 1.278 55.322 54.000 0.074 0.000 0.880 322 D CB 0.466 41.314 40.800 0.079 0.000 0.911 322 D HN 0.588 nan 8.370 nan 0.000 0.528 323 S N -1.505 114.249 115.700 0.089 0.000 2.579 323 S HA 0.334 4.805 4.470 0.000 0.000 0.272 323 S C 0.717 175.365 174.600 0.080 0.000 1.141 323 S CA -0.810 57.443 58.200 0.089 0.000 0.843 323 S CB 2.279 65.547 63.200 0.114 0.000 1.122 323 S HN -0.352 nan 8.310 nan 0.000 0.468 324 K N 0.430 120.876 120.400 0.077 0.000 2.063 324 K HA -0.042 4.278 4.320 0.000 0.000 0.208 324 K C 1.809 178.444 176.600 0.060 0.000 1.048 324 K CA 1.469 57.797 56.287 0.069 0.000 0.928 324 K CB -1.030 31.517 32.500 0.078 0.000 0.713 324 K HN 0.608 nan 8.250 nan 0.000 0.442 325 L N 1.288 122.548 121.223 0.061 0.000 2.044 325 L HA -0.134 4.207 4.340 0.000 0.000 0.205 325 L C 2.255 179.124 176.870 -0.002 0.000 1.075 325 L CA 2.298 57.145 54.840 0.011 0.000 0.747 325 L CB -1.035 40.994 42.059 -0.050 0.000 0.903 325 L HN 0.359 nan 8.230 nan 0.000 0.435 326 T N -3.038 111.545 114.554 0.049 0.000 2.904 326 T HA -0.174 4.176 4.350 0.000 0.000 0.267 326 T C 2.043 176.837 174.700 0.157 0.000 1.059 326 T CA 1.034 63.201 62.100 0.112 0.000 1.137 326 T CB -0.403 68.537 68.868 0.121 0.000 0.879 326 T HN 0.240 nan 8.240 nan 0.000 0.467 327 R N 1.143 121.703 120.500 0.100 0.000 2.066 327 R HA 0.118 4.458 4.340 0.000 0.000 0.232 327 R C 2.274 178.567 176.300 -0.012 0.000 1.131 327 R CA 1.200 57.334 56.100 0.057 0.000 0.955 327 R CB -1.347 28.987 30.300 0.057 0.000 0.851 327 R HN 0.435 nan 8.270 nan 0.000 0.432 328 L N 0.179 121.388 121.223 -0.024 0.000 2.042 328 L HA -0.001 4.339 4.340 0.000 0.000 0.210 328 L C 1.359 178.120 176.870 -0.182 0.000 1.076 328 L CA 1.785 56.583 54.840 -0.070 0.000 0.749 328 L CB -0.214 41.804 42.059 -0.069 0.000 0.893 328 L HN 0.282 nan 8.230 nan 0.000 0.432 329 L N -0.620 120.478 121.223 -0.210 0.000 2.728 329 L HA 0.108 4.448 4.340 0.000 0.000 0.235 329 L C 1.905 178.692 176.870 -0.139 0.000 1.197 329 L CA 0.034 54.714 54.840 -0.266 0.000 0.992 329 L CB -0.334 41.582 42.059 -0.238 0.000 1.263 329 L HN 0.435 nan 8.230 nan 0.000 0.484 330 Q N 1.295 120.969 119.800 -0.210 0.000 2.170 330 Q HA -0.214 4.126 4.340 0.000 0.000 0.203 330 Q C 1.279 176.999 176.000 -0.466 0.000 0.976 330 Q CA 1.982 57.447 55.803 -0.563 0.000 0.858 330 Q CB 0.271 28.663 28.738 -0.577 0.000 0.907 330 Q HN 0.626 nan 8.270 nan 0.000 0.433 331 D N -1.760 118.519 120.400 -0.202 0.000 2.349 331 D HA 0.021 4.661 4.640 0.000 0.000 0.214 331 D C 0.351 176.650 176.300 -0.001 0.000 1.063 331 D CA 0.145 54.091 54.000 -0.091 0.000 0.847 331 D CB 0.464 41.244 40.800 -0.032 0.000 0.933 331 D HN 0.044 nan 8.370 nan 0.000 0.513 332 S N -0.361 115.346 115.700 0.011 0.000 2.937 332 S HA 0.325 4.795 4.470 0.000 0.000 0.252 332 S C 0.073 174.714 174.600 0.068 0.000 1.022 332 S CA -0.536 57.717 58.200 0.089 0.000 1.079 332 S CB 0.758 64.089 63.200 0.218 0.000 1.035 332 S HN 0.153 nan 8.310 nan 0.000 0.594 333 L N 1.669 122.928 121.223 0.059 0.000 2.476 333 L HA 0.638 4.978 4.340 0.000 0.000 0.269 333 L C 0.559 177.508 176.870 0.133 0.000 0.965 333 L CA -0.261 54.640 54.840 0.101 0.000 0.845 333 L CB 1.602 43.759 42.059 0.163 0.000 1.259 333 L HN 0.451 nan 8.230 nan 0.000 0.403 334 G N 2.239 111.078 108.800 0.066 0.000 2.598 334 G HA2 0.140 4.100 3.960 0.000 0.000 0.244 334 G HA3 0.140 4.100 3.960 0.000 0.000 0.244 334 G C 0.510 175.419 174.900 0.014 0.000 1.302 334 G CA -0.234 44.895 45.100 0.049 0.000 0.903 334 G HN 1.510 nan 8.290 nan 0.000 0.575 335 G N -1.539 107.267 108.800 0.010 0.000 2.596 335 G HA2 0.020 3.980 3.960 0.000 0.000 0.304 335 G HA3 0.020 3.980 3.960 0.000 0.000 0.304 335 G C 1.514 176.380 174.900 -0.057 0.000 1.189 335 G CA 2.747 47.836 45.100 -0.018 0.000 0.986 335 G HN 2.604 nan 8.290 nan 0.000 0.548 336 S N 0.492 116.157 115.700 -0.059 0.000 2.578 336 S HA 0.716 5.186 4.470 0.000 0.000 0.231 336 S C 0.919 175.436 174.600 -0.139 0.000 0.994 336 S CA 1.142 59.282 58.200 -0.101 0.000 0.956 336 S CB 0.584 63.753 63.200 -0.052 0.000 0.870 336 S HN 1.992 nan 8.310 nan 0.000 0.494 337 A N 2.328 125.098 122.820 -0.084 0.000 2.366 337 A HA 0.436 4.756 4.320 0.000 0.000 0.249 337 A C -0.002 177.482 177.584 -0.167 0.000 1.084 337 A CA -0.178 51.841 52.037 -0.030 0.000 0.794 337 A CB 0.057 19.078 19.000 0.035 0.000 1.034 337 A HN 0.605 nan 8.150 nan 0.000 0.491 338 H N 0.540 119.603 119.070 -0.011 0.000 2.467 338 H HA 0.533 5.089 4.556 0.000 0.000 0.326 338 H C -0.269 175.077 175.328 0.030 0.000 1.094 338 H CA 0.332 56.372 56.048 -0.013 0.000 1.253 338 H CB 1.575 31.324 29.762 -0.022 0.000 1.439 338 H HN 0.773 nan 8.280 nan 0.000 0.479 339 S N 2.900 118.667 115.700 0.113 0.000 2.541 339 S HA 0.504 4.975 4.470 0.000 0.000 0.271 339 S C -1.078 173.578 174.600 0.095 0.000 1.133 339 S CA -0.883 57.379 58.200 0.104 0.000 0.876 339 S CB 2.153 65.401 63.200 0.080 0.000 1.105 339 S HN 0.423 nan 8.310 nan 0.000 0.470 340 I N 2.048 122.680 120.570 0.104 0.000 2.500 340 I HA 0.604 4.774 4.170 0.000 0.000 0.286 340 I C -1.696 174.491 176.117 0.117 0.000 1.063 340 I CA -1.029 60.335 61.300 0.108 0.000 1.062 340 I CB 1.618 39.682 38.000 0.105 0.000 1.223 340 I HN 0.866 nan 8.210 nan 0.000 0.435 341 L N 8.694 129.994 121.223 0.128 0.000 2.257 341 L HA 0.629 4.969 4.340 0.000 0.000 0.290 341 L C -1.008 175.965 176.870 0.172 0.000 1.044 341 L CA -0.048 54.883 54.840 0.152 0.000 0.810 341 L CB 0.644 42.796 42.059 0.156 0.000 1.193 341 L HN 0.526 nan 8.230 nan 0.000 0.425 342 I N 5.756 126.421 120.570 0.158 0.000 2.304 342 I HA 0.382 4.552 4.170 0.000 0.000 0.291 342 I C 0.446 176.659 176.117 0.160 0.000 1.018 342 I CA -0.365 61.019 61.300 0.139 0.000 1.260 342 I CB 1.468 39.522 38.000 0.091 0.000 1.390 342 I HN 0.728 nan 8.210 nan 0.000 0.475 343 A N 5.647 128.553 122.820 0.143 0.000 2.437 343 A HA 0.332 4.652 4.320 0.000 0.000 0.303 343 A C -0.139 177.475 177.584 0.051 0.000 1.324 343 A CA -0.426 51.709 52.037 0.163 0.000 0.983 343 A CB -0.657 18.446 19.000 0.171 0.000 1.142 343 A HN 0.792 nan 8.150 nan 0.000 0.541 344 N N 1.737 120.467 118.700 0.050 0.000 2.411 344 N HA 0.479 5.219 4.740 0.000 0.000 0.259 344 N C -0.163 175.309 175.510 -0.064 0.000 1.103 344 N CA 0.015 53.052 53.050 -0.022 0.000 0.954 344 N CB 0.789 39.261 38.487 -0.025 0.000 1.085 344 N HN 0.744 nan 8.380 nan 0.000 0.485 345 I N -1.288 119.217 120.570 -0.107 0.000 3.002 345 I HA 0.952 5.122 4.170 0.000 0.000 0.310 345 I C -0.867 175.089 176.117 -0.269 0.000 1.087 345 I CA -1.354 59.850 61.300 -0.159 0.000 1.017 345 I CB 2.208 40.146 38.000 -0.103 0.000 1.226 345 I HN 0.355 nan 8.210 nan 0.000 0.443 346 A N 3.308 125.881 122.820 -0.412 0.000 2.454 346 A HA 0.860 5.180 4.320 0.000 0.000 0.302 346 A C -2.402 174.916 177.584 -0.443 0.000 1.079 346 A CA -1.481 50.206 52.037 -0.582 0.000 0.731 346 A CB 1.381 19.701 19.000 -1.133 0.000 1.299 346 A HN 0.670 nan 8.150 nan 0.000 0.413 347 P HA 0.104 nan 4.420 nan 0.000 0.240 347 P C 0.065 177.241 177.300 -0.207 0.000 1.190 347 P CA 0.490 63.322 63.100 -0.446 0.000 0.781 347 P CB 0.266 31.397 31.700 -0.948 0.000 0.931 348 E N -0.255 119.915 120.200 -0.049 0.000 2.404 348 E HA 0.316 4.666 4.350 0.000 0.000 0.261 348 E C 1.937 178.765 176.600 0.380 0.000 1.074 348 E CA 0.158 56.761 56.400 0.338 0.000 0.917 348 E CB 0.215 30.201 29.700 0.478 0.000 0.965 348 E HN -0.069 nan 8.360 nan 0.000 0.433 349 R N 2.688 123.369 120.500 0.301 0.000 2.105 349 R HA -0.204 4.136 4.340 0.000 0.000 0.239 349 R C 1.872 178.280 176.300 0.180 0.000 1.135 349 R CA 2.313 58.547 56.100 0.222 0.000 0.967 349 R CB -1.246 29.139 30.300 0.141 0.000 0.861 349 R HN 0.601 nan 8.270 nan 0.000 0.442 350 R N -0.738 119.818 120.500 0.092 0.000 2.185 350 R HA -0.090 4.250 4.340 0.000 0.000 0.247 350 R C 1.725 177.885 176.300 -0.233 0.000 1.159 350 R CA 1.847 57.865 56.100 -0.137 0.000 0.988 350 R CB -0.497 29.581 30.300 -0.369 0.000 0.871 350 R HN 0.566 nan 8.270 nan 0.000 0.458 351 F N -1.814 118.186 119.950 0.083 0.000 2.714 351 F HA 0.101 4.628 4.527 0.000 0.000 0.294 351 F C 1.930 177.777 175.800 0.078 0.000 1.120 351 F CA -0.496 57.537 58.000 0.055 0.000 1.398 351 F CB -0.319 38.690 39.000 0.014 0.000 1.120 351 F HN -0.103 nan 8.300 nan 0.000 0.589 352 Y N 2.187 122.596 120.300 0.182 0.000 2.073 352 Y HA -0.401 4.150 4.550 0.000 0.000 0.270 352 Y C 2.258 178.225 175.900 0.111 0.000 1.226 352 Y CA 2.432 60.611 58.100 0.132 0.000 1.117 352 Y CB -0.607 37.914 38.460 0.101 0.000 0.939 352 Y HN 0.143 nan 8.280 nan 0.000 0.504 353 L N -0.835 120.448 121.223 0.101 0.000 2.093 353 L HA -0.083 4.257 4.340 0.000 0.000 0.208 353 L C 1.718 178.566 176.870 -0.037 0.000 1.085 353 L CA 2.313 57.156 54.840 0.005 0.000 0.755 353 L CB -1.039 41.096 42.059 0.127 0.000 0.904 353 L HN 0.099 nan 8.230 nan 0.000 0.435 354 D N -0.245 120.172 120.400 0.028 0.000 2.269 354 D HA -0.100 4.541 4.640 0.000 0.000 0.208 354 D C 1.969 178.281 176.300 0.020 0.000 0.963 354 D CA 1.525 55.552 54.000 0.044 0.000 0.864 354 D CB 0.116 40.972 40.800 0.092 0.000 0.936 354 D HN 0.468 nan 8.370 nan 0.000 0.505 355 T N 0.515 115.058 114.554 -0.018 0.000 2.770 355 T HA -0.061 4.289 4.350 0.000 0.000 0.263 355 T C 2.304 176.913 174.700 -0.151 0.000 1.039 355 T CA 0.388 62.445 62.100 -0.071 0.000 1.142 355 T CB -0.092 68.734 68.868 -0.069 0.000 0.868 355 T HN -0.058 nan 8.240 nan 0.000 0.435 356 V N 2.374 122.132 119.914 -0.259 0.000 2.287 356 V HA -0.202 3.918 4.120 0.000 0.000 0.248 356 V C 2.825 178.865 176.094 -0.091 0.000 1.053 356 V CA 2.273 64.438 62.300 -0.226 0.000 1.027 356 V CB -0.861 30.788 31.823 -0.290 0.000 0.646 356 V HN 0.673 nan 8.190 nan 0.000 0.447 357 S N 0.370 116.057 115.700 -0.021 0.000 2.436 357 S HA -0.010 4.460 4.470 0.000 0.000 0.228 357 S C 2.049 176.736 174.600 0.146 0.000 1.014 357 S CA 1.057 59.301 58.200 0.074 0.000 0.950 357 S CB -0.275 62.982 63.200 0.095 0.000 0.784 357 S HN 0.546 nan 8.310 nan 0.000 0.504 358 A N 2.065 124.967 122.820 0.137 0.000 1.933 358 A HA 0.170 4.490 4.320 0.000 0.000 0.218 358 A C 2.294 179.984 177.584 0.177 0.000 1.175 358 A CA 1.324 53.523 52.037 0.271 0.000 0.628 358 A CB -0.803 18.315 19.000 0.196 0.000 0.814 358 A HN 0.552 nan 8.150 nan 0.000 0.444 359 L N -0.493 120.704 121.223 -0.043 0.000 2.109 359 L HA -0.152 4.188 4.340 0.000 0.000 0.207 359 L C 2.243 178.969 176.870 -0.241 0.000 1.086 359 L CA 0.934 55.614 54.840 -0.266 0.000 0.760 359 L CB -0.583 40.928 42.059 -0.914 0.000 0.910 359 L HN 0.340 nan 8.230 nan 0.000 0.437 360 N N 0.133 118.795 118.700 -0.062 0.000 2.120 360 N HA -0.231 4.509 4.740 0.000 0.000 0.188 360 N C 1.682 177.239 175.510 0.078 0.000 1.024 360 N CA 1.359 54.491 53.050 0.136 0.000 0.852 360 N CB -0.410 38.167 38.487 0.151 0.000 1.003 360 N HN 0.252 nan 8.380 nan 0.000 0.424 361 F N 0.946 120.866 119.950 -0.050 0.000 2.134 361 F HA -0.061 4.466 4.527 0.000 0.000 0.299 361 F C 1.979 177.657 175.800 -0.203 0.000 1.097 361 F CA 1.582 59.493 58.000 -0.148 0.000 1.264 361 F CB 0.007 38.863 39.000 -0.239 0.000 1.001 361 F HN 0.038 nan 8.300 nan 0.000 0.479 362 A N 0.077 122.950 122.820 0.088 0.000 2.197 362 A HA 0.571 4.891 4.320 0.000 0.000 0.210 362 A C 1.215 178.721 177.584 -0.129 0.000 1.180 362 A CA 0.320 52.402 52.037 0.075 0.000 0.846 362 A CB -1.014 18.203 19.000 0.362 0.000 0.884 362 A HN 0.340 nan 8.150 nan 0.000 0.487 363 A N 0.709 123.346 122.820 -0.305 0.000 2.462 363 A HA 0.388 4.708 4.320 0.000 0.000 0.243 363 A C 1.355 178.667 177.584 -0.453 0.000 1.076 363 A CA 0.146 51.723 52.037 -0.767 0.000 0.773 363 A CB 0.075 18.842 19.000 -0.388 0.000 1.010 363 A HN 0.618 nan 8.150 nan 0.000 0.493 364 R N 1.209 121.427 120.500 -0.470 0.000 2.153 364 R HA 0.057 4.397 4.340 0.000 0.000 0.218 364 R C 0.584 176.761 176.300 -0.205 0.000 1.072 364 R CA 1.224 57.168 56.100 -0.261 0.000 0.990 364 R CB -0.285 29.904 30.300 -0.184 0.000 0.889 364 R HN 0.782 nan 8.270 nan 0.000 0.452 365 S N -0.681 114.891 115.700 -0.213 0.000 2.625 365 S HA 0.469 4.940 4.470 0.000 0.000 0.271 365 S C -1.511 172.999 174.600 -0.150 0.000 1.161 365 S CA -1.050 57.057 58.200 -0.155 0.000 0.820 365 S CB 2.461 65.587 63.200 -0.123 0.000 1.137 365 S HN 0.223 nan 8.310 nan 0.000 0.470 366 K N 0.721 121.030 120.400 -0.152 0.000 2.553 366 K HA 0.593 4.913 4.320 0.000 0.000 0.250 366 K C -1.638 174.833 176.600 -0.216 0.000 0.953 366 K CA -0.261 55.883 56.287 -0.239 0.000 0.800 366 K CB 2.178 34.545 32.500 -0.221 0.000 1.243 366 K HN 0.663 nan 8.250 nan 0.000 0.435 367 E N 1.206 121.257 120.200 -0.249 0.000 2.277 367 E HA 0.358 4.709 4.350 0.000 0.000 0.266 367 E C -1.172 175.313 176.600 -0.191 0.000 0.901 367 E CA -0.837 55.458 56.400 -0.175 0.000 0.782 367 E CB 2.486 32.111 29.700 -0.126 0.000 1.228 367 E HN 0.418 nan 8.360 nan 0.000 0.424 368 V N 1.766 121.605 119.914 -0.126 0.000 2.333 368 V HA 0.629 4.749 4.120 0.000 0.000 0.274 368 V C 0.770 176.824 176.094 -0.066 0.000 1.028 368 V CA 0.068 62.312 62.300 -0.094 0.000 0.851 368 V CB 0.285 32.071 31.823 -0.062 0.000 1.000 368 V HN 0.831 nan 8.190 nan 0.000 0.456 369 I N 0.000 120.535 120.570 -0.059 0.000 2.984 369 I HA 0.000 4.170 4.170 0.000 0.000 0.288 369 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 369 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 369 I HN 0.000 nan 8.210 nan 0.000 0.494