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 2wlo_1_A DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XWLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQHHHH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.376 177.300 0.126 0.000 1.155 12 P CA 0.000 63.142 63.100 0.070 0.000 0.800 12 P CB 0.000 31.753 31.700 0.089 0.000 0.726 13 R N 0.457 121.005 120.500 0.080 0.000 2.490 13 R HA 0.373 4.713 4.340 0.000 0.000 0.280 13 R C 0.770 177.131 176.300 0.102 0.000 1.077 13 R CA -0.737 55.429 56.100 0.109 0.000 1.065 13 R CB 1.229 31.551 30.300 0.037 0.000 1.003 13 R HN -0.164 nan 8.270 nan 0.000 0.470 14 I N 2.056 122.709 120.570 0.138 0.000 2.353 14 I HA -0.053 4.117 4.170 0.000 0.000 0.248 14 I C 1.069 177.185 176.117 -0.002 0.000 1.119 14 I CA 0.917 62.234 61.300 0.029 0.000 1.417 14 I CB -0.984 37.004 38.000 -0.021 0.000 1.078 14 I HN 0.565 nan 8.210 nan 0.000 0.421 15 L N 1.381 122.598 121.223 -0.011 0.000 2.346 15 L HA 0.370 4.710 4.340 0.000 0.000 0.276 15 L C -0.041 176.787 176.870 -0.071 0.000 1.006 15 L CA -0.597 54.212 54.840 -0.052 0.000 0.817 15 L CB 1.570 43.579 42.059 -0.083 0.000 1.272 15 L HN 0.049 nan 8.230 nan 0.000 0.421 16 N N 0.427 119.075 118.700 -0.087 0.000 2.381 16 N HA 0.165 4.905 4.740 0.000 0.000 0.254 16 N C 0.864 176.256 175.510 -0.197 0.000 1.264 16 N CA -0.299 52.689 53.050 -0.102 0.000 0.942 16 N CB 1.044 39.486 38.487 -0.075 0.000 1.190 16 N HN 0.502 nan 8.380 nan 0.000 0.495 17 S N 0.170 115.749 115.700 -0.202 0.000 2.382 17 S HA -0.167 4.303 4.470 0.000 0.000 0.228 17 S C 1.154 175.475 174.600 -0.466 0.000 1.027 17 S CA 1.266 59.246 58.200 -0.366 0.000 0.991 17 S CB -0.300 62.810 63.200 -0.150 0.000 0.823 17 S HN 0.755 nan 8.310 nan 0.000 0.469 18 D N 0.802 121.073 120.400 -0.215 0.000 2.392 18 D HA 0.026 4.666 4.640 0.000 0.000 0.228 18 D C 1.355 177.547 176.300 -0.180 0.000 1.003 18 D CA 0.950 54.865 54.000 -0.141 0.000 0.917 18 D CB -0.478 40.288 40.800 -0.057 0.000 0.890 18 D HN 0.511 nan 8.370 nan 0.000 0.532 19 G N 0.598 109.247 108.800 -0.251 0.000 2.195 19 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 19 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 19 G C 0.366 175.203 174.900 -0.105 0.000 0.984 19 G CA 0.406 45.383 45.100 -0.204 0.000 0.633 19 G HN 0.803 nan 8.290 nan 0.000 0.525 20 S N 0.792 116.444 115.700 -0.081 0.000 2.528 20 S HA 0.608 5.078 4.470 0.000 0.000 0.277 20 S C 0.736 175.311 174.600 -0.041 0.000 1.297 20 S CA 0.640 58.815 58.200 -0.043 0.000 1.052 20 S CB 1.540 64.722 63.200 -0.030 0.000 0.917 20 S HN 1.940 nan 8.310 nan 0.000 0.492 21 S N 2.184 117.871 115.700 -0.022 0.000 2.568 21 S HA 0.126 4.596 4.470 0.000 0.000 0.282 21 S C 0.050 174.641 174.600 -0.015 0.000 1.338 21 S CA -0.567 57.623 58.200 -0.016 0.000 1.045 21 S CB 0.066 63.268 63.200 0.002 0.000 0.873 21 S HN 0.828 nan 8.310 nan 0.000 0.516 22 N N 2.186 120.877 118.700 -0.014 0.000 3.114 22 N HA 0.341 5.081 4.740 0.000 0.000 0.289 22 N C -1.346 174.160 175.510 -0.007 0.000 1.519 22 N CA -0.476 52.568 53.050 -0.010 0.000 1.026 22 N CB -0.423 38.059 38.487 -0.008 0.000 1.306 22 N HN 0.576 nan 8.380 nan 0.000 0.495 23 I N 0.331 120.897 120.570 -0.007 0.000 2.785 23 I HA 0.335 4.505 4.170 0.000 0.000 0.302 23 I C 0.135 176.249 176.117 -0.005 0.000 1.069 23 I CA -0.630 60.666 61.300 -0.007 0.000 1.045 23 I CB 1.749 39.745 38.000 -0.007 0.000 1.236 23 I HN 0.036 nan 8.210 nan 0.000 0.429 24 T N 4.984 119.535 114.554 -0.005 0.000 2.728 24 T HA 0.404 4.754 4.350 0.000 0.000 0.296 24 T C 0.310 175.007 174.700 -0.005 0.000 0.940 24 T CA -0.505 61.592 62.100 -0.004 0.000 1.013 24 T CB 0.354 69.221 68.868 -0.003 0.000 0.912 24 T HN 0.301 nan 8.240 nan 0.000 0.484 25 R N 2.351 122.848 120.500 -0.005 0.000 2.441 25 R HA 0.512 4.852 4.340 0.000 0.000 0.284 25 R C -0.394 175.902 176.300 -0.006 0.000 1.070 25 R CA -0.284 55.812 56.100 -0.007 0.000 1.047 25 R CB 0.425 30.720 30.300 -0.008 0.000 1.016 25 R HN 0.556 nan 8.270 nan 0.000 0.477 26 L N 2.487 123.706 121.223 -0.008 0.000 2.388 26 L HA 0.597 4.937 4.340 0.000 0.000 0.267 26 L C 0.276 177.141 176.870 -0.008 0.000 0.995 26 L CA -0.619 54.217 54.840 -0.007 0.000 0.864 26 L CB 1.745 43.800 42.059 -0.006 0.000 1.216 26 L HN 0.751 nan 8.230 nan 0.000 0.430 34 L N 1.363 122.613 121.223 0.047 0.000 2.766 34 L HA 0.185 4.525 4.340 0.000 0.000 0.242 34 L C 1.637 178.553 176.870 0.077 0.000 1.136 34 L CA 0.741 55.620 54.840 0.064 0.000 0.933 34 L CB 0.392 42.472 42.059 0.035 0.000 1.241 34 L HN 0.305 nan 8.230 nan 0.000 0.522 35 D N 1.184 121.621 120.400 0.062 0.000 2.092 35 D HA -0.228 4.412 4.640 0.000 0.000 0.193 35 D C 1.014 177.381 176.300 0.111 0.000 0.994 35 D CA 1.507 55.543 54.000 0.060 0.000 0.828 35 D CB 0.258 41.077 40.800 0.032 0.000 0.963 35 D HN 0.074 nan 8.370 nan 0.000 0.450 36 D N -0.867 119.604 120.400 0.119 0.000 3.123 36 D HA -0.011 4.629 4.640 0.000 0.000 0.305 36 D C 1.460 177.886 176.300 0.211 0.000 1.373 36 D CA -0.209 53.876 54.000 0.142 0.000 0.889 36 D CB -0.359 40.452 40.800 0.018 0.000 1.070 36 D HN 0.372 nan 8.370 nan 0.000 0.494 37 H N -0.135 119.005 119.070 0.116 0.000 2.289 37 H HA -0.251 4.305 4.556 0.000 0.000 0.296 37 H C 1.321 176.754 175.328 0.175 0.000 1.091 37 H CA 1.318 57.444 56.048 0.130 0.000 1.274 37 H CB -0.848 28.984 29.762 0.117 0.000 1.364 37 H HN 0.339 nan 8.280 nan 0.000 0.490 38 Y N 2.264 122.064 120.300 -0.834 0.000 2.114 38 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 38 Y C 3.262 179.056 175.900 -0.176 0.000 1.143 38 Y CA 2.045 59.810 58.100 -0.558 0.000 1.135 38 Y CB -0.987 37.178 38.460 -0.492 0.000 0.980 38 Y HN 0.441 nan 8.280 nan 0.000 0.499 39 H N 0.171 119.094 119.070 -0.245 0.000 2.289 39 H HA -0.182 4.374 4.556 0.000 0.000 0.296 39 H C 1.509 176.696 175.328 -0.235 0.000 1.091 39 H CA 2.278 58.172 56.048 -0.257 0.000 1.274 39 H CB -0.462 29.241 29.762 -0.098 0.000 1.364 39 H HN 0.357 nan 8.280 nan 0.000 0.490 40 D N 0.857 121.299 120.400 0.071 0.000 2.133 40 D HA -0.146 4.494 4.640 0.000 0.000 0.195 40 D C 2.698 178.920 176.300 -0.130 0.000 0.997 40 D CA 0.971 54.983 54.000 0.021 0.000 0.840 40 D CB -0.489 40.379 40.800 0.114 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.041 121.184 121.223 -0.133 0.000 2.131 41 L HA -0.097 4.243 4.340 0.000 0.000 0.210 41 L C 2.334 179.018 176.870 -0.311 0.000 1.092 41 L CA 0.578 55.363 54.840 -0.092 0.000 0.759 41 L CB -0.144 41.922 42.059 0.013 0.000 0.903 41 L HN 0.062 nan 8.230 nan 0.000 0.435 42 L N -1.520 119.411 121.223 -0.486 0.000 2.341 42 L HA -0.047 4.293 4.340 0.000 0.000 0.214 42 L C 2.164 178.707 176.870 -0.546 0.000 1.115 42 L CA 0.701 55.193 54.840 -0.580 0.000 0.820 42 L CB -0.417 41.264 42.059 -0.630 0.000 0.944 42 L HN 0.194 nan 8.230 nan 0.000 0.452 43 T N -0.869 113.377 114.554 -0.515 0.000 3.044 43 T HA 0.071 4.421 4.350 0.000 0.000 0.255 43 T C 0.978 175.499 174.700 -0.297 0.000 1.073 43 T CA 0.007 61.840 62.100 -0.445 0.000 1.125 43 T CB 0.257 68.794 68.868 -0.553 0.000 0.908 43 T HN -0.112 nan 8.240 nan 0.000 0.480 44 V N 3.484 123.246 119.914 -0.254 0.000 2.999 44 V HA 0.126 4.246 4.120 0.000 0.000 0.307 44 V C 0.838 176.805 176.094 -0.210 0.000 1.084 44 V CA -0.521 61.688 62.300 -0.153 0.000 1.155 44 V CB 0.906 32.700 31.823 -0.049 0.000 0.975 44 V HN 0.587 nan 8.190 nan 0.000 0.490 45 S N 3.046 118.686 115.700 -0.099 0.000 2.564 45 S HA 0.059 4.529 4.470 0.000 0.000 0.278 45 S C 0.636 175.242 174.600 0.010 0.000 1.333 45 S CA -0.288 57.874 58.200 -0.063 0.000 1.048 45 S CB 0.150 63.367 63.200 0.027 0.000 0.900 45 S HN 0.654 nan 8.310 nan 0.000 0.505 46 W N 2.309 123.647 121.300 0.063 0.000 2.290 46 W HA -0.072 4.588 4.660 -0.000 0.000 0.323 46 W C -0.895 175.720 176.519 0.159 0.000 1.260 46 W CA 1.815 59.237 57.345 0.129 0.000 1.266 46 W CB -1.899 27.616 29.460 0.091 0.000 1.149 46 W HN 0.617 nan 8.180 nan 0.000 0.482 47 P HA -0.256 nan 4.420 nan 0.000 0.216 47 P C 1.628 179.036 177.300 0.181 0.000 1.167 47 P CA 2.511 65.740 63.100 0.214 0.000 0.914 47 P CB -0.420 31.368 31.700 0.147 0.000 0.793 48 V N -1.041 118.962 119.914 0.148 0.000 2.287 48 V HA -0.264 3.856 4.120 0.000 0.000 0.248 48 V C 2.259 178.432 176.094 0.131 0.000 1.053 48 V CA 2.001 64.368 62.300 0.111 0.000 1.027 48 V CB -1.462 30.408 31.823 0.079 0.000 0.646 48 V HN 0.012 nan 8.190 nan 0.000 0.447 49 F N 0.922 120.884 119.950 0.021 0.000 2.091 49 F HA -0.233 4.294 4.527 0.000 0.000 0.299 49 F C 2.141 177.994 175.800 0.089 0.000 1.103 49 F CA 1.901 59.907 58.000 0.010 0.000 1.228 49 F CB -0.358 38.584 39.000 -0.097 0.000 0.984 49 F HN 0.081 nan 8.300 nan 0.000 0.477 50 I N -0.373 120.249 120.570 0.087 0.000 2.208 50 I HA -0.333 3.837 4.170 0.000 0.000 0.245 50 I C 2.266 178.350 176.117 -0.055 0.000 1.097 50 I CA 1.730 63.019 61.300 -0.018 0.000 1.363 50 I CB -1.179 36.910 38.000 0.148 0.000 1.051 50 I HN 0.176 nan 8.210 nan 0.000 0.413 51 T N 1.692 116.254 114.554 0.013 0.000 2.652 51 T HA -0.168 4.182 4.350 0.000 0.000 0.267 51 T C 2.006 176.699 174.700 -0.011 0.000 1.039 51 T CA 1.394 63.506 62.100 0.020 0.000 1.153 51 T CB -0.464 68.429 68.868 0.043 0.000 0.863 51 T HN 0.227 nan 8.240 nan 0.000 0.428 52 L N 0.308 121.508 121.223 -0.040 0.000 1.997 52 L HA -0.169 4.171 4.340 0.000 0.000 0.216 52 L C 2.579 179.402 176.870 -0.078 0.000 1.074 52 L CA 1.575 56.386 54.840 -0.048 0.000 0.763 52 L CB -0.666 41.361 42.059 -0.054 0.000 0.890 52 L HN 0.298 nan 8.230 nan 0.000 0.434 53 I N -0.670 119.775 120.570 -0.207 0.000 2.118 53 I HA -0.339 3.831 4.170 0.000 0.000 0.241 53 I C 2.551 178.658 176.117 -0.018 0.000 1.070 53 I CA 1.958 63.149 61.300 -0.182 0.000 1.327 53 I CB -0.633 37.157 38.000 -0.352 0.000 1.034 53 I HN 0.364 nan 8.210 nan 0.000 0.405 54 T N 0.581 115.138 114.554 0.004 0.000 2.607 54 T HA -0.195 4.155 4.350 0.000 0.000 0.267 54 T C 1.896 176.692 174.700 0.161 0.000 1.049 54 T CA 1.656 63.833 62.100 0.129 0.000 1.162 54 T CB -1.104 67.824 68.868 0.100 0.000 0.863 54 T HN 0.601 nan 8.240 nan 0.000 0.424 55 G N 2.012 110.865 108.800 0.089 0.000 2.586 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 55 G C 1.510 176.467 174.900 0.093 0.000 1.216 55 G CA 1.265 46.411 45.100 0.078 0.000 0.786 55 G HN 0.413 nan 8.290 nan 0.000 0.583 56 L N -0.248 121.027 121.223 0.086 0.000 2.021 56 L HA -0.168 4.172 4.340 0.000 0.000 0.215 56 L C 2.485 179.444 176.870 0.148 0.000 1.074 56 L CA 2.244 57.143 54.840 0.098 0.000 0.760 56 L CB -1.157 40.949 42.059 0.077 0.000 0.889 56 L HN 0.391 nan 8.230 nan 0.000 0.433 57 Y N -0.123 120.193 120.300 0.027 0.000 2.030 57 Y HA -0.284 4.266 4.550 0.000 0.000 0.274 57 Y C 2.336 178.279 175.900 0.072 0.000 1.153 57 Y CA 2.305 60.422 58.100 0.028 0.000 1.115 57 Y CB -0.767 37.698 38.460 0.009 0.000 0.969 57 Y HN 0.221 nan 8.280 nan 0.000 0.488 58 L N -1.095 120.098 121.223 -0.051 0.000 1.989 58 L HA -0.270 4.070 4.340 0.000 0.000 0.211 58 L C 2.448 179.383 176.870 0.108 0.000 1.071 58 L CA 1.587 56.417 54.840 -0.016 0.000 0.749 58 L CB -1.347 40.765 42.059 0.088 0.000 0.890 58 L HN 0.144 nan 8.230 nan 0.000 0.431 59 V N 0.553 120.527 119.914 0.100 0.000 2.222 59 V HA -0.400 3.720 4.120 0.000 0.000 0.252 59 V C 2.852 179.028 176.094 0.136 0.000 1.060 59 V CA 2.883 65.251 62.300 0.112 0.000 1.027 59 V CB -1.255 30.618 31.823 0.084 0.000 0.644 59 V HN 0.762 nan 8.190 nan 0.000 0.448 60 T N -1.692 112.935 114.554 0.121 0.000 2.759 60 T HA -0.253 4.097 4.350 0.000 0.000 0.269 60 T C 1.747 176.581 174.700 0.224 0.000 1.042 60 T CA 1.859 64.062 62.100 0.172 0.000 1.140 60 T CB -0.587 68.389 68.868 0.181 0.000 0.864 60 T HN 0.457 nan 8.240 nan 0.000 0.455 61 N N 1.982 120.724 118.700 0.071 0.000 2.120 61 N HA 0.004 4.744 4.740 0.000 0.000 0.188 61 N C 2.351 177.967 175.510 0.177 0.000 1.024 61 N CA 1.566 54.584 53.050 -0.053 0.000 0.852 61 N CB -0.708 37.452 38.487 -0.547 0.000 1.003 61 N HN 0.642 nan 8.380 nan 0.000 0.424 62 A N 1.743 124.795 122.820 0.386 0.000 1.883 62 A HA -0.102 4.218 4.320 0.000 0.000 0.217 62 A C 2.458 180.294 177.584 0.419 0.000 1.186 62 A CA 0.992 53.380 52.037 0.584 0.000 0.624 62 A CB -0.884 18.430 19.000 0.523 0.000 0.822 62 A HN 0.212 nan 8.150 nan 0.000 0.444 63 L N -2.189 119.186 121.223 0.253 0.000 1.990 63 L HA -0.247 4.093 4.340 0.000 0.000 0.213 63 L C 2.570 179.491 176.870 0.084 0.000 1.072 63 L CA 1.913 56.827 54.840 0.124 0.000 0.755 63 L CB -0.635 41.452 42.059 0.046 0.000 0.889 63 L HN 0.422 nan 8.230 nan 0.000 0.432 64 F N -0.337 119.648 119.950 0.058 0.000 2.134 64 F HA -0.255 4.272 4.527 0.000 0.000 0.299 64 F C 2.563 178.429 175.800 0.110 0.000 1.097 64 F CA 1.323 59.326 58.000 0.005 0.000 1.264 64 F CB -0.529 38.476 39.000 0.009 0.000 1.001 64 F HN 0.044 nan 8.300 nan 0.000 0.479 65 A N -0.002 123.061 122.820 0.405 0.000 1.873 65 A HA -0.224 4.097 4.320 0.000 0.000 0.218 65 A C 2.054 179.862 177.584 0.372 0.000 1.193 65 A CA 1.813 54.087 52.037 0.394 0.000 0.629 65 A CB -1.122 17.963 19.000 0.142 0.000 0.826 65 A HN 0.273 nan 8.150 nan 0.000 0.447 66 L N -0.357 121.071 121.223 0.340 0.000 2.043 66 L HA -0.196 4.144 4.340 0.000 0.000 0.212 66 L C 3.032 179.967 176.870 0.110 0.000 1.075 66 L CA 2.017 56.993 54.840 0.227 0.000 0.752 66 L CB -1.086 41.063 42.059 0.151 0.000 0.891 66 L HN 0.427 nan 8.230 nan 0.000 0.432 67 A N -1.642 121.181 122.820 0.004 0.000 1.917 67 A HA -0.270 4.050 4.320 0.000 0.000 0.219 67 A C 2.244 179.779 177.584 -0.081 0.000 1.182 67 A CA 1.871 53.829 52.037 -0.133 0.000 0.633 67 A CB -0.949 17.839 19.000 -0.354 0.000 0.819 67 A HN 0.461 nan 8.150 nan 0.000 0.448 68 Y N -0.185 120.191 120.300 0.125 0.000 2.109 68 Y HA -0.136 4.414 4.550 -0.000 0.000 0.285 68 Y C 2.367 178.316 175.900 0.082 0.000 1.131 68 Y CA 1.355 59.528 58.100 0.122 0.000 1.121 68 Y CB -0.357 38.204 38.460 0.169 0.000 0.987 68 Y HN 0.150 nan 8.280 nan 0.000 0.495 69 L N -0.466 120.915 121.223 0.263 0.000 2.043 69 L HA -0.334 4.006 4.340 0.000 0.000 0.212 69 L C 2.751 179.690 176.870 0.114 0.000 1.075 69 L CA 1.159 56.102 54.840 0.172 0.000 0.752 69 L CB -1.068 41.104 42.059 0.189 0.000 0.891 69 L HN 0.294 nan 8.230 nan 0.000 0.432 70 A N -0.526 122.349 122.820 0.092 0.000 1.927 70 A HA -0.295 4.025 4.320 0.000 0.000 0.220 70 A C 2.397 180.008 177.584 0.044 0.000 1.185 70 A CA 2.306 54.372 52.037 0.048 0.000 0.639 70 A CB -1.239 17.770 19.000 0.015 0.000 0.820 70 A HN 0.595 nan 8.150 nan 0.000 0.451 71 C N -1.940 117.396 119.300 0.059 0.000 2.440 71 C HA 0.405 4.865 4.460 0.000 0.000 0.278 71 C C 1.567 176.591 174.990 0.057 0.000 1.295 71 C CA 0.484 59.536 59.018 0.057 0.000 1.738 71 C CB -1.571 26.217 27.740 0.081 0.000 1.987 71 C HN 1.493 nan 8.230 nan 0.000 0.492 72 G N 1.192 110.034 108.800 0.071 0.000 3.436 72 G HA2 0.078 4.038 3.960 0.000 0.000 0.685 72 G HA3 0.078 4.038 3.960 0.000 0.000 0.685 72 G C -0.582 174.342 174.900 0.040 0.000 1.039 72 G CA -0.177 44.956 45.100 0.054 0.000 0.879 72 G HN 0.413 nan 8.290 nan 0.000 0.478 73 D N -0.805 119.614 120.400 0.032 0.000 2.686 73 D HA -0.205 4.435 4.640 0.000 0.000 0.235 73 D C 1.591 177.883 176.300 -0.014 0.000 1.160 73 D CA 1.740 55.742 54.000 0.002 0.000 0.645 73 D CB -1.379 39.423 40.800 0.003 0.000 1.039 73 D HN 1.571 nan 8.370 nan 0.000 0.423 74 V N -2.304 117.602 119.914 -0.014 0.000 3.444 74 V HA 0.317 4.437 4.120 0.000 0.000 0.308 74 V C 0.908 176.921 176.094 -0.135 0.000 1.371 74 V CA -0.195 62.090 62.300 -0.024 0.000 1.141 74 V CB -0.060 31.798 31.823 0.059 0.000 1.037 74 V HN 0.209 nan 8.190 nan 0.000 0.433 75 I N 0.961 121.399 120.570 -0.221 0.000 2.418 75 I HA 0.464 4.634 4.170 0.000 0.000 0.287 75 I C 0.102 176.061 176.117 -0.264 0.000 1.008 75 I CA -0.700 60.354 61.300 -0.411 0.000 1.104 75 I CB 1.948 39.508 38.000 -0.733 0.000 1.264 75 I HN -0.005 nan 8.210 nan 0.000 0.438 76 E N 6.031 126.097 120.200 -0.223 0.000 2.481 76 E HA -0.073 4.277 4.350 0.000 0.000 0.263 76 E C 0.441 176.972 176.600 -0.116 0.000 0.992 76 E CA 0.910 57.233 56.400 -0.128 0.000 0.938 76 E CB 0.171 29.817 29.700 -0.090 0.000 0.933 76 E HN 0.533 nan 8.360 nan 0.000 0.453 77 N N 0.583 119.241 118.700 -0.070 0.000 2.693 77 N HA -0.254 4.486 4.740 0.000 0.000 0.249 77 N C -1.284 174.196 175.510 -0.049 0.000 1.119 77 N CA 1.055 54.076 53.050 -0.048 0.000 0.717 77 N CB -1.215 37.251 38.487 -0.035 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.658 123.437 122.820 -0.069 0.000 2.276 78 A HA 0.478 4.798 4.320 0.000 0.000 0.316 78 A C 0.606 178.178 177.584 -0.020 0.000 1.229 78 A CA -0.542 51.464 52.037 -0.051 0.000 0.851 78 A CB 0.779 19.718 19.000 -0.101 0.000 1.165 78 A HN 0.212 nan 8.150 nan 0.000 0.513 79 R N 2.546 123.050 120.500 0.006 0.000 2.486 79 R HA 0.095 4.435 4.340 0.000 0.000 0.303 79 R C -2.382 173.932 176.300 0.022 0.000 0.958 79 R CA -0.882 55.228 56.100 0.018 0.000 1.077 79 R CB -0.281 30.039 30.300 0.034 0.000 0.921 79 R HN 0.445 nan 8.270 nan 0.000 0.406 80 P HA -0.090 nan 4.420 nan 0.000 0.260 80 P C 0.428 177.751 177.300 0.039 0.000 1.172 80 P CA 0.871 63.983 63.100 0.021 0.000 0.760 80 P CB 0.474 32.184 31.700 0.017 0.000 0.773 81 G N 2.440 111.269 108.800 0.049 0.000 2.356 81 G HA2 -0.218 3.742 3.960 0.000 0.000 0.296 81 G HA3 -0.218 3.742 3.960 0.000 0.000 0.296 81 G C 0.154 175.110 174.900 0.093 0.000 1.022 81 G CA 0.414 45.556 45.100 0.070 0.000 0.961 81 G HN 0.800 nan 8.290 nan 0.000 0.510 82 S N -1.014 114.747 115.700 0.101 0.000 2.456 82 S HA 0.627 5.097 4.470 0.000 0.000 0.316 82 S C 0.826 175.534 174.600 0.180 0.000 1.089 82 S CA -0.084 58.195 58.200 0.131 0.000 1.101 82 S CB 1.556 64.817 63.200 0.101 0.000 0.995 82 S HN 0.895 nan 8.310 nan 0.000 0.468 83 F N 4.640 124.633 119.950 0.072 0.000 2.134 83 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 83 F C 2.160 178.031 175.800 0.119 0.000 1.097 83 F CA 2.235 60.286 58.000 0.086 0.000 1.264 83 F CB -0.978 38.045 39.000 0.039 0.000 1.001 83 F HN 0.688 nan 8.300 nan 0.000 0.479 84 T N 0.570 115.166 114.554 0.071 0.000 2.570 84 T HA -0.269 4.081 4.350 0.000 0.000 0.266 84 T C 1.393 176.179 174.700 0.143 0.000 1.071 84 T CA 1.992 64.119 62.100 0.044 0.000 1.172 84 T CB -0.690 68.314 68.868 0.226 0.000 0.864 84 T HN 0.252 nan 8.240 nan 0.000 0.421 85 D N 1.436 121.943 120.400 0.178 0.000 2.116 85 D HA -0.085 4.555 4.640 0.000 0.000 0.193 85 D C 2.348 178.729 176.300 0.136 0.000 0.998 85 D CA 1.463 55.572 54.000 0.181 0.000 0.836 85 D CB -0.688 40.169 40.800 0.097 0.000 0.951 85 D HN 0.444 nan 8.370 nan 0.000 0.449 86 A N 0.065 122.913 122.820 0.047 0.000 1.877 86 A HA -0.167 4.153 4.320 0.000 0.000 0.216 86 A C 2.143 179.737 177.584 0.016 0.000 1.186 86 A CA 1.328 53.397 52.037 0.052 0.000 0.620 86 A CB -1.074 17.978 19.000 0.087 0.000 0.822 86 A HN 0.291 nan 8.150 nan 0.000 0.443 87 F N -0.379 119.320 119.950 -0.419 0.000 2.069 87 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 87 F C 1.996 177.597 175.800 -0.332 0.000 1.113 87 F CA 1.956 59.622 58.000 -0.558 0.000 1.214 87 F CB -0.475 37.900 39.000 -1.041 0.000 0.978 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.742 119.208 119.950 0.000 0.000 2.134 88 F HA -0.210 4.317 4.527 0.000 0.000 0.299 88 F C 2.322 178.065 175.800 -0.095 0.000 1.097 88 F CA 1.480 59.452 58.000 -0.046 0.000 1.264 88 F CB -0.900 38.163 39.000 0.105 0.000 1.001 88 F HN 0.123 nan 8.300 nan 0.000 0.479 89 F N 0.633 120.586 119.950 0.006 0.000 2.091 89 F HA -0.298 4.229 4.527 0.000 0.000 0.299 89 F C 2.692 178.380 175.800 -0.187 0.000 1.103 89 F CA 1.706 59.646 58.000 -0.100 0.000 1.228 89 F CB -1.048 37.844 39.000 -0.180 0.000 0.984 89 F HN -0.047 nan 8.300 nan 0.000 0.477 90 S N -0.051 115.456 115.700 -0.323 0.000 2.374 90 S HA -0.197 4.273 4.470 0.000 0.000 0.227 90 S C 2.302 176.608 174.600 -0.491 0.000 1.037 90 S CA 2.138 60.105 58.200 -0.388 0.000 1.024 90 S CB -1.204 61.894 63.200 -0.172 0.000 0.861 90 S HN 0.478 nan 8.310 nan 0.000 0.456 91 V N 0.557 120.166 119.914 -0.508 0.000 2.307 91 V HA -0.129 3.991 4.120 0.000 0.000 0.245 91 V C 2.301 178.228 176.094 -0.278 0.000 1.045 91 V CA 1.965 64.031 62.300 -0.391 0.000 1.024 91 V CB -1.384 30.218 31.823 -0.367 0.000 0.651 91 V HN 0.607 nan 8.190 nan 0.000 0.449 92 Q N 0.129 119.766 119.800 -0.273 0.000 2.181 92 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 92 Q C 2.346 178.124 176.000 -0.370 0.000 0.980 92 Q CA 2.113 57.745 55.803 -0.287 0.000 0.862 92 Q CB -0.542 28.080 28.738 -0.192 0.000 0.905 92 Q HN 0.722 nan 8.270 nan 0.000 0.429 93 T N 0.390 114.624 114.554 -0.532 0.000 2.894 93 T HA -0.000 4.350 4.350 0.000 0.000 0.258 93 T C 1.661 176.153 174.700 -0.346 0.000 1.043 93 T CA 0.554 62.345 62.100 -0.515 0.000 1.141 93 T CB -0.005 68.388 68.868 -0.792 0.000 0.873 93 T HN 0.220 nan 8.240 nan 0.000 0.449 94 M N 0.358 119.751 119.600 -0.346 0.000 2.200 94 M HA 0.141 4.621 4.480 0.000 0.000 0.265 94 M C 2.121 178.321 176.300 -0.166 0.000 1.066 94 M CA 1.377 56.514 55.300 -0.271 0.000 1.127 94 M CB -0.164 32.259 32.600 -0.295 0.000 1.379 94 M HN 0.298 nan 8.290 nan 0.000 0.420 95 A N 0.095 122.828 122.820 -0.145 0.000 2.208 95 A HA 0.022 4.342 4.320 0.000 0.000 0.209 95 A C 1.080 178.579 177.584 -0.143 0.000 1.161 95 A CA 1.251 53.222 52.037 -0.110 0.000 0.782 95 A CB -1.025 17.929 19.000 -0.077 0.000 0.816 95 A HN 0.778 nan 8.150 nan 0.000 0.477 96 T N -2.653 111.795 114.554 -0.177 0.000 4.039 96 T HA -0.229 4.121 4.350 0.000 0.000 0.352 96 T C 0.728 175.320 174.700 -0.179 0.000 0.756 96 T CA 1.293 63.294 62.100 -0.166 0.000 1.923 96 T CB -2.938 65.857 68.868 -0.121 0.000 1.848 96 T HN 0.525 nan 8.240 nan 0.000 0.835 97 I N 0.805 121.227 120.570 -0.247 0.000 2.162 97 I HA 0.231 4.401 4.170 0.000 0.000 0.238 97 I C 2.382 178.317 176.117 -0.302 0.000 1.076 97 I CA 0.611 61.702 61.300 -0.349 0.000 1.353 97 I CB -1.078 36.587 38.000 -0.558 0.000 1.063 97 I HN 0.787 nan 8.210 nan 0.000 0.408 98 G N 0.944 109.574 108.800 -0.283 0.000 2.369 98 G HA2 -0.292 3.668 3.960 0.000 0.000 0.286 98 G HA3 -0.292 3.668 3.960 0.000 0.000 0.286 98 G C 0.373 175.241 174.900 -0.053 0.000 0.938 98 G CA 0.496 45.501 45.100 -0.158 0.000 1.271 98 G HN 0.436 nan 8.290 nan 0.000 0.488 99 Y N -0.308 119.987 120.300 -0.009 0.000 1.997 99 Y HA -0.126 4.424 4.550 -0.000 0.000 0.265 99 Y C 2.761 178.668 175.900 0.012 0.000 1.193 99 Y CA 1.940 60.041 58.100 0.001 0.000 1.106 99 Y CB 0.006 38.467 38.460 0.002 0.000 0.940 99 Y HN 1.121 nan 8.280 nan 0.000 0.494 100 G N -2.618 106.304 108.800 0.204 0.000 2.318 100 G HA2 -0.168 3.792 3.960 0.000 0.000 0.172 100 G HA3 -0.168 3.792 3.960 0.000 0.000 0.172 100 G C 1.054 176.010 174.900 0.092 0.000 1.002 100 G CA 0.152 45.326 45.100 0.122 0.000 0.697 100 G HN 0.074 nan 8.290 nan 0.000 0.483 101 K N 0.352 120.812 120.400 0.098 0.000 1.967 101 K HA 0.168 4.488 4.320 0.000 0.000 0.212 101 K C 1.412 178.035 176.600 0.039 0.000 1.044 101 K CA 0.713 57.029 56.287 0.048 0.000 0.942 101 K CB -0.664 31.853 32.500 0.028 0.000 0.726 101 K HN 0.485 nan 8.250 nan 0.000 0.440 102 L N 2.510 123.781 121.223 0.079 0.000 2.410 102 L HA 0.254 4.594 4.340 0.000 0.000 0.273 102 L C 0.207 177.099 176.870 0.038 0.000 1.144 102 L CA 0.035 54.875 54.840 -0.000 0.000 0.863 102 L CB 0.091 42.216 42.059 0.110 0.000 1.140 102 L HN 0.078 nan 8.230 nan 0.000 0.463 103 I N 4.095 124.569 120.570 -0.160 0.000 2.769 103 I HA 0.423 4.593 4.170 0.000 0.000 0.298 103 I C -2.315 173.680 176.117 -0.202 0.000 1.128 103 I CA -2.242 59.032 61.300 -0.044 0.000 1.031 103 I CB 2.802 40.800 38.000 -0.002 0.000 1.235 103 I HN 0.382 nan 8.210 nan 0.000 0.423 104 P HA 0.257 nan 4.420 nan 0.000 0.269 104 P C -0.946 176.338 177.300 -0.027 0.000 1.215 104 P CA 0.208 63.293 63.100 -0.026 0.000 0.780 104 P CB 1.006 32.787 31.700 0.136 0.000 0.898 105 I N 0.902 121.461 120.570 -0.018 0.000 2.500 105 I HA 0.499 4.669 4.170 0.000 0.000 0.286 105 I C 0.416 176.548 176.117 0.025 0.000 1.063 105 I CA -0.232 61.065 61.300 -0.005 0.000 1.062 105 I CB 1.573 39.555 38.000 -0.030 0.000 1.223 105 I HN 0.662 nan 8.210 nan 0.000 0.435 106 G N 6.705 115.523 108.800 0.030 0.000 2.758 106 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 106 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 106 G C -2.604 172.327 174.900 0.052 0.000 1.389 106 G CA -0.927 44.195 45.100 0.036 0.000 0.845 106 G HN 0.450 nan 8.290 nan 0.000 0.572 107 P HA -0.074 nan 4.420 nan 0.000 0.215 107 P C 2.396 179.734 177.300 0.064 0.000 1.157 107 P CA 1.629 64.759 63.100 0.049 0.000 0.874 107 P CB 0.007 31.729 31.700 0.036 0.000 0.790 108 L N -1.043 120.217 121.223 0.061 0.000 1.989 108 L HA -0.211 4.129 4.340 0.000 0.000 0.211 108 L C 2.543 179.482 176.870 0.116 0.000 1.071 108 L CA 1.855 56.735 54.840 0.067 0.000 0.749 108 L CB -1.517 40.574 42.059 0.053 0.000 0.890 108 L HN -0.037 nan 8.230 nan 0.000 0.431 109 A N 0.581 123.494 122.820 0.155 0.000 1.873 109 A HA -0.250 4.070 4.320 0.000 0.000 0.218 109 A C 2.108 179.885 177.584 0.322 0.000 1.193 109 A CA 2.210 54.415 52.037 0.280 0.000 0.629 109 A CB -0.758 18.349 19.000 0.179 0.000 0.826 109 A HN 0.498 nan 8.150 nan 0.000 0.447 110 N N -0.585 118.234 118.700 0.198 0.000 2.120 110 N HA -0.113 4.627 4.740 0.000 0.000 0.188 110 N C 1.796 177.399 175.510 0.155 0.000 1.024 110 N CA 1.918 55.071 53.050 0.173 0.000 0.852 110 N CB -0.661 37.892 38.487 0.110 0.000 1.003 110 N HN 0.540 nan 8.380 nan 0.000 0.424 111 T N 2.612 117.238 114.554 0.121 0.000 2.684 111 T HA -0.067 4.283 4.350 0.000 0.000 0.267 111 T C 2.189 176.958 174.700 0.116 0.000 1.036 111 T CA 0.657 62.813 62.100 0.093 0.000 1.148 111 T CB -0.369 68.536 68.868 0.062 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.731 122.031 121.223 0.129 0.000 2.081 112 L HA -0.154 4.186 4.340 0.000 0.000 0.212 112 L C 2.637 179.666 176.870 0.264 0.000 1.080 112 L CA 1.066 55.988 54.840 0.137 0.000 0.754 112 L CB -0.701 41.296 42.059 -0.104 0.000 0.893 112 L HN 0.189 nan 8.230 nan 0.000 0.433 113 V N -0.297 119.799 119.914 0.305 0.000 2.223 113 V HA -0.323 3.797 4.120 0.000 0.000 0.244 113 V C 2.709 178.858 176.094 0.091 0.000 1.045 113 V CA 2.471 64.907 62.300 0.228 0.000 1.000 113 V CB -1.050 30.901 31.823 0.214 0.000 0.635 113 V HN 0.683 nan 8.190 nan 0.000 0.445 114 T N -1.456 113.151 114.554 0.088 0.000 2.977 114 T HA -0.177 4.173 4.350 0.000 0.000 0.271 114 T C 1.783 176.513 174.700 0.050 0.000 1.105 114 T CA 1.765 63.895 62.100 0.049 0.000 1.116 114 T CB -0.312 68.586 68.868 0.049 0.000 0.878 114 T HN 0.264 nan 8.240 nan 0.000 0.509 115 L N 0.618 121.896 121.223 0.093 0.000 2.068 115 L HA 0.238 4.578 4.340 0.000 0.000 0.204 115 L C 2.737 179.672 176.870 0.107 0.000 1.076 115 L CA 1.809 56.726 54.840 0.128 0.000 0.753 115 L CB -0.535 41.641 42.059 0.196 0.000 0.910 115 L HN 0.321 nan 8.230 nan 0.000 0.439 116 E N -0.514 119.685 120.200 -0.001 0.000 2.038 116 E HA -0.278 4.072 4.350 0.000 0.000 0.195 116 E C 2.127 178.573 176.600 -0.257 0.000 1.000 116 E CA 1.411 57.535 56.400 -0.460 0.000 0.803 116 E CB -0.251 28.970 29.700 -0.798 0.000 0.750 116 E HN 0.549 nan 8.360 nan 0.000 0.448 117 A N 1.215 123.939 122.820 -0.160 0.000 1.873 117 A HA -0.305 4.015 4.320 0.000 0.000 0.219 117 A C 2.234 179.776 177.584 -0.071 0.000 1.269 117 A CA 2.152 54.124 52.037 -0.110 0.000 0.671 117 A CB -1.367 17.593 19.000 -0.067 0.000 0.842 117 A HN 0.448 nan 8.150 nan 0.000 0.460 118 L N -0.266 120.938 121.223 -0.032 0.000 1.991 118 L HA -0.288 4.052 4.340 0.000 0.000 0.221 118 L C 2.586 179.453 176.870 -0.005 0.000 1.079 118 L CA 2.737 57.572 54.840 -0.008 0.000 0.778 118 L CB -0.997 41.072 42.059 0.017 0.000 0.893 118 L HN 0.546 nan 8.230 nan 0.000 0.437 119 C N 0.102 119.404 119.300 0.004 0.000 2.398 119 C HA -0.175 4.285 4.460 0.000 0.000 0.276 119 C C 2.811 177.794 174.990 -0.012 0.000 1.222 119 C CA 0.878 59.910 59.018 0.023 0.000 1.746 119 C CB -2.051 25.733 27.740 0.074 0.000 2.039 119 C HN 0.842 nan 8.230 nan 0.000 0.470 120 G N 0.163 108.921 108.800 -0.069 0.000 2.514 120 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 120 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 120 G C 2.002 176.881 174.900 -0.035 0.000 1.198 120 G CA 2.722 47.785 45.100 -0.061 0.000 0.780 120 G HN 0.553 nan 8.290 nan 0.000 0.565 121 M N 0.515 120.093 119.600 -0.036 0.000 2.108 121 M HA 0.276 4.756 4.480 0.000 0.000 0.261 121 M C 2.739 179.034 176.300 -0.008 0.000 1.066 121 M CA 1.755 57.040 55.300 -0.025 0.000 1.107 121 M CB -1.432 31.153 32.600 -0.025 0.000 1.356 121 M HN 0.266 nan 8.290 nan 0.000 0.406 122 L N 0.034 121.258 121.223 0.003 0.000 2.042 122 L HA -0.122 4.218 4.340 0.000 0.000 0.210 122 L C 2.976 179.862 176.870 0.026 0.000 1.076 122 L CA 1.585 56.435 54.840 0.017 0.000 0.749 122 L CB -1.481 40.594 42.059 0.026 0.000 0.893 122 L HN 0.595 nan 8.230 nan 0.000 0.432 123 G N 0.361 109.177 108.800 0.025 0.000 2.446 123 G HA2 -0.323 3.638 3.960 0.000 0.000 0.217 123 G HA3 -0.323 3.638 3.960 0.000 0.000 0.217 123 G C 1.598 176.511 174.900 0.021 0.000 1.168 123 G CA 0.965 46.084 45.100 0.033 0.000 0.771 123 G HN 0.234 nan 8.290 nan 0.000 0.551 124 L N 1.355 122.578 121.223 0.000 0.000 2.013 124 L HA 0.001 4.341 4.340 0.000 0.000 0.212 124 L C 3.170 180.051 176.870 0.018 0.000 1.073 124 L CA 2.408 57.244 54.840 -0.006 0.000 0.753 124 L CB -0.674 41.371 42.059 -0.024 0.000 0.890 124 L HN 0.260 nan 8.230 nan 0.000 0.432 125 A N -1.292 121.539 122.820 0.018 0.000 1.908 125 A HA -0.190 4.130 4.320 0.000 0.000 0.218 125 A C 2.253 179.867 177.584 0.049 0.000 1.181 125 A CA 2.251 54.304 52.037 0.025 0.000 0.627 125 A CB -1.152 17.858 19.000 0.017 0.000 0.818 125 A HN 0.341 nan 8.150 nan 0.000 0.445 126 V N -0.365 119.585 119.914 0.060 0.000 2.307 126 V HA -0.189 3.931 4.120 0.000 0.000 0.245 126 V C 3.055 179.225 176.094 0.126 0.000 1.045 126 V CA 1.801 64.155 62.300 0.091 0.000 1.024 126 V CB -1.307 30.571 31.823 0.091 0.000 0.651 126 V HN 0.632 nan 8.190 nan 0.000 0.449 127 A N 0.304 123.188 122.820 0.107 0.000 1.865 127 A HA -0.212 4.108 4.320 0.000 0.000 0.217 127 A C 2.473 180.168 177.584 0.184 0.000 1.191 127 A CA 2.549 54.671 52.037 0.142 0.000 0.623 127 A CB -1.095 17.944 19.000 0.064 0.000 0.826 127 A HN 0.588 nan 8.150 nan 0.000 0.444 128 A N -0.268 122.625 122.820 0.121 0.000 1.869 128 A HA -0.203 4.117 4.320 0.000 0.000 0.218 128 A C 2.459 180.147 177.584 0.173 0.000 1.203 128 A CA 2.714 54.824 52.037 0.123 0.000 0.638 128 A CB -1.309 17.732 19.000 0.067 0.000 0.831 128 A HN 0.582 nan 8.150 nan 0.000 0.450 129 S N 0.064 115.850 115.700 0.143 0.000 2.368 129 S HA -0.217 4.253 4.470 0.000 0.000 0.226 129 S C 1.864 176.606 174.600 0.236 0.000 1.044 129 S CA 1.739 60.035 58.200 0.161 0.000 1.062 129 S CB -0.694 62.577 63.200 0.119 0.000 0.931 129 S HN 0.471 nan 8.310 nan 0.000 0.440 130 L N 1.167 122.531 121.223 0.236 0.000 1.970 130 L HA -0.153 4.187 4.340 0.000 0.000 0.212 130 L C 2.408 179.363 176.870 0.143 0.000 1.071 130 L CA 1.065 56.032 54.840 0.212 0.000 0.751 130 L CB -0.733 41.532 42.059 0.344 0.000 0.889 130 L HN 0.279 nan 8.230 nan 0.000 0.432 131 I N -0.532 120.200 120.570 0.270 0.000 2.068 131 I HA -0.419 3.751 4.170 0.000 0.000 0.238 131 I C 2.568 178.857 176.117 0.286 0.000 1.046 131 I CA 2.143 63.623 61.300 0.299 0.000 1.306 131 I CB -1.348 36.813 38.000 0.269 0.000 1.023 131 I HN 0.316 nan 8.210 nan 0.000 0.399 132 Y N 1.855 122.249 120.300 0.155 0.000 2.165 132 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 132 Y C 2.633 178.627 175.900 0.155 0.000 1.155 132 Y CA 2.288 60.490 58.100 0.170 0.000 1.164 132 Y CB -0.265 38.265 38.460 0.117 0.000 0.978 132 Y HN 0.153 nan 8.280 nan 0.000 0.513 133 A N 1.337 124.349 122.820 0.319 0.000 1.883 133 A HA -0.238 4.082 4.320 0.000 0.000 0.217 133 A C 2.237 179.797 177.584 -0.039 0.000 1.186 133 A CA 2.167 54.310 52.037 0.176 0.000 0.624 133 A CB -0.684 18.429 19.000 0.189 0.000 0.822 133 A HN 0.685 nan 8.150 nan 0.000 0.444 134 R N -2.652 117.791 120.500 -0.094 0.000 2.200 134 R HA 0.138 4.478 4.340 0.000 0.000 0.208 134 R C 1.892 178.205 176.300 0.021 0.000 1.033 134 R CA 1.040 57.020 56.100 -0.199 0.000 1.000 134 R CB -0.489 29.473 30.300 -0.564 0.000 0.906 134 R HN 0.402 nan 8.270 nan 0.000 0.462 135 F N 3.415 123.364 119.950 -0.001 0.000 2.187 135 F HA -0.030 4.497 4.527 0.000 0.000 0.295 135 F C 1.175 176.887 175.800 -0.148 0.000 1.091 135 F CA 1.351 59.376 58.000 0.042 0.000 1.308 135 F CB -0.034 38.986 39.000 0.034 0.000 1.030 135 F HN -0.042 nan 8.300 nan 0.000 0.487 136 T N 0.520 114.910 114.554 -0.273 0.000 4.309 136 T HA 0.301 4.651 4.350 0.000 0.000 0.242 136 T C -0.100 174.408 174.700 -0.320 0.000 1.142 136 T CA -0.421 61.435 62.100 -0.406 0.000 1.042 136 T CB -1.062 67.397 68.868 -0.680 0.000 1.366 136 T HN 0.151 nan 8.240 nan 0.000 0.942 137 R N 1.698 121.998 120.500 -0.333 0.000 2.451 137 R HA 0.520 4.860 4.340 0.000 0.000 0.307 137 R C -2.748 173.295 176.300 -0.429 0.000 0.965 137 R CA -1.680 54.234 56.100 -0.310 0.000 0.865 137 R CB 1.202 31.365 30.300 -0.229 0.000 1.174 137 R HN 0.289 nan 8.270 nan 0.000 0.455 138 P HA 0.263 nan 4.420 nan 0.000 0.279 138 P C -0.762 176.150 177.300 -0.648 0.000 1.282 138 P CA -0.583 61.819 63.100 -1.163 0.000 0.788 138 P CB 0.836 31.607 31.700 -1.548 0.000 1.139 139 T N -2.927 111.294 114.554 -0.556 0.000 2.949 139 T HA 0.678 5.028 4.350 0.000 0.000 0.300 139 T C -0.283 174.421 174.700 0.006 0.000 0.988 139 T CA -0.911 61.065 62.100 -0.206 0.000 0.993 139 T CB 0.934 69.716 68.868 -0.143 0.000 0.984 139 T HN 0.481 nan 8.240 nan 0.000 0.442 140 A N 2.209 125.095 122.820 0.110 0.000 2.566 140 A HA 0.484 4.804 4.320 0.000 0.000 0.245 140 A C 1.456 179.149 177.584 0.183 0.000 1.056 140 A CA 0.089 52.306 52.037 0.299 0.000 0.757 140 A CB -0.420 18.790 19.000 0.349 0.000 0.979 140 A HN 1.345 nan 8.150 nan 0.000 0.508 141 G N 2.311 111.253 108.800 0.236 0.000 3.318 141 G HA2 0.355 4.315 3.960 0.000 0.000 0.230 141 G HA3 0.355 4.315 3.960 0.000 0.000 0.230 141 G C 0.169 175.060 174.900 -0.016 0.000 1.317 141 G CA 0.003 45.164 45.100 0.102 0.000 1.197 141 G HN 0.640 nan 8.290 nan 0.000 0.514 142 V N 0.803 120.680 119.914 -0.062 0.000 2.465 142 V HA 0.390 4.510 4.120 0.000 0.000 0.279 142 V C 0.008 175.953 176.094 -0.248 0.000 1.045 142 V CA -0.879 61.266 62.300 -0.257 0.000 0.938 142 V CB 1.509 32.991 31.823 -0.567 0.000 0.986 142 V HN 0.248 nan 8.190 nan 0.000 0.467 143 L N 5.615 126.642 121.223 -0.327 0.000 2.317 143 L HA 0.676 5.017 4.340 0.000 0.000 0.281 143 L C -0.917 175.813 176.870 -0.234 0.000 1.024 143 L CA 0.114 54.838 54.840 -0.194 0.000 0.810 143 L CB 1.244 43.154 42.059 -0.249 0.000 1.240 143 L HN 0.437 nan 8.230 nan 0.000 0.427 144 F N 2.351 122.300 119.950 -0.002 0.000 2.421 144 F HA 0.447 4.974 4.527 0.000 0.000 0.337 144 F C 0.762 176.690 175.800 0.212 0.000 1.105 144 F CA -0.517 57.473 58.000 -0.016 0.000 1.049 144 F CB 1.484 40.187 39.000 -0.494 0.000 1.139 144 F HN 0.595 nan 8.300 nan 0.000 0.479 145 S N 0.554 116.421 115.700 0.278 0.000 2.575 145 S HA -0.022 4.448 4.470 0.000 0.000 0.295 145 S C 1.191 176.063 174.600 0.453 0.000 1.267 145 S CA -0.144 58.087 58.200 0.053 0.000 1.074 145 S CB 0.696 63.694 63.200 -0.336 0.000 0.829 145 S HN 0.801 nan 8.310 nan 0.000 0.497 146 S N 2.713 118.797 115.700 0.639 0.000 2.419 146 S HA -0.054 4.416 4.470 0.000 0.000 0.235 146 S C 0.762 175.628 174.600 0.442 0.000 1.019 146 S CA 0.379 58.843 58.200 0.439 0.000 0.982 146 S CB -0.330 62.953 63.200 0.137 0.000 0.789 146 S HN 0.724 nan 8.310 nan 0.000 0.490 147 R N 0.092 120.748 120.500 0.259 0.000 2.892 147 R HA 0.646 4.986 4.340 0.000 0.000 0.265 147 R C -0.377 175.751 176.300 -0.286 0.000 1.025 147 R CA -0.644 55.437 56.100 -0.033 0.000 0.982 147 R CB 1.256 31.503 30.300 -0.088 0.000 1.185 147 R HN 0.319 nan 8.270 nan 0.000 0.484 148 M N 0.705 119.970 119.600 -0.558 0.000 2.706 148 M HA 0.585 5.065 4.480 0.000 0.000 0.304 148 M C 0.073 176.081 176.300 -0.487 0.000 1.217 148 M CA -1.219 53.770 55.300 -0.518 0.000 0.922 148 M CB 1.976 34.148 32.600 -0.714 0.000 1.637 148 M HN 0.399 nan 8.290 nan 0.000 0.492 149 V N -0.449 119.191 119.914 -0.457 0.000 3.007 149 V HA 0.686 4.806 4.120 0.000 0.000 0.311 149 V C -1.332 174.483 176.094 -0.465 0.000 1.120 149 V CA -0.778 61.215 62.300 -0.512 0.000 0.980 149 V CB 2.291 33.761 31.823 -0.589 0.000 1.033 149 V HN 0.831 nan 8.190 nan 0.000 0.429 150 I N 4.303 124.561 120.570 -0.521 0.000 2.382 150 I HA 0.745 4.915 4.170 0.000 0.000 0.286 150 I C -0.005 175.957 176.117 -0.260 0.000 1.002 150 I CA -0.104 60.940 61.300 -0.427 0.000 1.135 150 I CB 1.686 39.283 38.000 -0.673 0.000 1.288 150 I HN 1.054 nan 8.210 nan 0.000 0.448 151 S N 3.090 118.693 115.700 -0.162 0.000 2.596 151 S HA 0.431 4.901 4.470 0.000 0.000 0.270 151 S C -1.290 173.345 174.600 0.059 0.000 1.155 151 S CA -1.071 57.068 58.200 -0.102 0.000 0.827 151 S CB 2.018 65.038 63.200 -0.299 0.000 1.130 151 S HN 0.409 nan 8.310 nan 0.000 0.467 152 D N 1.382 121.855 120.400 0.122 0.000 2.382 152 D HA 0.437 5.077 4.640 0.000 0.000 0.259 152 D C -0.982 175.452 176.300 0.224 0.000 1.224 152 D CA 0.699 54.785 54.000 0.144 0.000 0.894 152 D CB -0.008 40.854 40.800 0.103 0.000 1.127 152 D HN 0.450 nan 8.370 nan 0.000 0.487 153 F N 1.377 121.357 119.950 0.050 0.000 2.518 153 F HA 0.262 4.789 4.527 0.000 0.000 0.323 153 F C 0.522 176.337 175.800 0.025 0.000 1.129 153 F CA -0.946 57.082 58.000 0.047 0.000 0.920 153 F CB 1.383 40.413 39.000 0.050 0.000 1.160 153 F HN 0.357 nan 8.300 nan 0.000 0.440 154 E N 4.294 124.057 120.200 -0.729 0.000 2.328 154 E HA -0.197 4.153 4.350 0.000 0.000 0.233 154 E C 0.904 177.396 176.600 -0.181 0.000 1.219 154 E CA 1.328 57.405 56.400 -0.539 0.000 0.717 154 E CB -1.208 28.086 29.700 -0.678 0.000 1.210 154 E HN 1.449 nan 8.360 nan 0.000 0.381 155 G N -2.310 106.425 108.800 -0.108 0.000 2.148 155 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 155 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 155 G C 0.099 174.997 174.900 -0.004 0.000 0.981 155 G CA 0.781 45.854 45.100 -0.044 0.000 0.670 155 G HN 0.951 nan 8.290 nan 0.000 0.528 156 K N -0.307 120.107 120.400 0.023 0.000 2.525 156 K HA 0.835 5.155 4.320 0.000 0.000 0.254 156 K C -3.157 173.483 176.600 0.068 0.000 0.934 156 K CA -1.165 55.147 56.287 0.040 0.000 0.802 156 K CB 1.675 34.187 32.500 0.020 0.000 1.295 156 K HN 0.079 nan 8.250 nan 0.000 0.433 157 P HA 0.239 nan 4.420 nan 0.000 0.264 157 P C -0.585 176.735 177.300 0.034 0.000 1.193 157 P CA 0.203 63.337 63.100 0.055 0.000 0.763 157 P CB 0.786 32.522 31.700 0.059 0.000 0.810 158 T N 3.538 118.106 114.554 0.022 0.000 2.881 158 T HA 0.381 4.732 4.350 0.000 0.000 0.290 158 T C -0.543 174.112 174.700 -0.075 0.000 1.000 158 T CA -0.535 61.557 62.100 -0.013 0.000 0.978 158 T CB 0.889 69.777 68.868 0.034 0.000 0.997 158 T HN 0.139 nan 8.240 nan 0.000 0.443 159 L N 5.439 126.614 121.223 -0.080 0.000 2.349 159 L HA 0.744 5.084 4.340 0.000 0.000 0.275 159 L C -0.411 176.389 176.870 -0.117 0.000 1.115 159 L CA 0.279 55.025 54.840 -0.158 0.000 0.820 159 L CB 0.036 42.008 42.059 -0.146 0.000 1.135 159 L HN 0.760 nan 8.230 nan 0.000 0.445 160 M N 4.506 124.017 119.600 -0.148 0.000 2.578 160 M HA 0.698 5.178 4.480 0.000 0.000 0.276 160 M C -1.259 175.036 176.300 -0.009 0.000 1.245 160 M CA -0.874 54.382 55.300 -0.074 0.000 0.871 160 M CB 2.279 34.858 32.600 -0.035 0.000 1.722 160 M HN 0.593 nan 8.290 nan 0.000 0.473 161 M N 0.304 119.867 119.600 -0.062 0.000 3.213 161 M HA 0.863 5.343 4.480 0.000 0.000 0.278 161 M C -1.586 174.483 176.300 -0.384 0.000 1.332 161 M CA -0.542 54.687 55.300 -0.117 0.000 0.810 161 M CB 1.807 34.369 32.600 -0.063 0.000 1.676 161 M HN 0.770 nan 8.290 nan 0.000 0.463 162 R N 0.111 120.300 120.500 -0.519 0.000 2.668 162 R HA 0.891 5.231 4.340 0.000 0.000 0.272 162 R C -1.962 174.266 176.300 -0.121 0.000 1.019 162 R CA -0.927 54.914 56.100 -0.432 0.000 0.894 162 R CB 1.255 31.174 30.300 -0.634 0.000 1.228 162 R HN 0.784 nan 8.270 nan 0.000 0.460 163 L N 1.442 122.610 121.223 -0.092 0.000 2.325 163 L HA 0.828 5.168 4.340 0.000 0.000 0.278 163 L C -0.239 176.673 176.870 0.070 0.000 1.023 163 L CA -0.998 53.758 54.840 -0.139 0.000 0.811 163 L CB 2.011 43.753 42.059 -0.529 0.000 1.249 163 L HN 0.883 nan 8.230 nan 0.000 0.431 164 A N 1.708 124.368 122.820 -0.267 0.000 2.330 164 A HA 0.517 4.837 4.320 0.000 0.000 0.313 164 A C -0.816 176.603 177.584 -0.275 0.000 1.124 164 A CA -0.609 51.192 52.037 -0.392 0.000 0.774 164 A CB 1.096 19.406 19.000 -1.151 0.000 1.198 164 A HN 0.661 nan 8.150 nan 0.000 0.465 165 N N 2.448 120.978 118.700 -0.284 0.000 2.442 165 N HA 0.180 4.920 4.740 0.000 0.000 0.265 165 N C 0.301 175.645 175.510 -0.276 0.000 1.138 165 N CA -0.214 52.615 53.050 -0.367 0.000 0.956 165 N CB 0.485 38.532 38.487 -0.733 0.000 1.067 165 N HN 0.601 nan 8.380 nan 0.000 0.474 166 L N 2.214 123.326 121.223 -0.185 0.000 2.592 166 L HA 0.197 4.537 4.340 0.000 0.000 0.227 166 L C 0.752 177.565 176.870 -0.095 0.000 1.127 166 L CA 0.294 55.047 54.840 -0.144 0.000 0.884 166 L CB -0.002 41.993 42.059 -0.106 0.000 1.065 166 L HN 0.394 nan 8.230 nan 0.000 0.457 167 R N -1.134 119.318 120.500 -0.080 0.000 2.873 167 R HA 0.352 4.692 4.340 0.000 0.000 0.264 167 R C 0.730 176.977 176.300 -0.088 0.000 1.026 167 R CA -0.814 55.255 56.100 -0.052 0.000 1.002 167 R CB 1.457 31.771 30.300 0.025 0.000 1.174 167 R HN -0.187 nan 8.270 nan 0.000 0.488 168 I N 0.301 120.827 120.570 -0.073 0.000 2.439 168 I HA -0.088 4.082 4.170 0.000 0.000 0.251 168 I C 0.309 176.373 176.117 -0.089 0.000 1.139 168 I CA 1.030 62.281 61.300 -0.081 0.000 1.438 168 I CB -0.448 37.514 38.000 -0.064 0.000 1.085 168 I HN 0.467 nan 8.210 nan 0.000 0.427 169 E N 1.740 121.903 120.200 -0.062 0.000 2.408 169 E HA 0.153 4.503 4.350 0.000 0.000 0.259 169 E C -0.097 176.403 176.600 -0.167 0.000 1.110 169 E CA 0.079 56.443 56.400 -0.061 0.000 0.929 169 E CB 0.205 29.926 29.700 0.035 0.000 0.971 169 E HN 0.299 nan 8.360 nan 0.000 0.438 170 Q N 1.160 120.856 119.800 -0.174 0.000 2.215 170 Q HA 0.552 4.892 4.340 0.000 0.000 0.256 170 Q C -0.310 175.543 176.000 -0.245 0.000 0.972 170 Q CA -0.666 55.009 55.803 -0.214 0.000 0.889 170 Q CB 1.664 30.331 28.738 -0.118 0.000 1.281 170 Q HN 0.441 nan 8.270 nan 0.000 0.456 171 I N 2.756 123.231 120.570 -0.158 0.000 2.362 171 I HA 0.365 4.535 4.170 0.000 0.000 0.289 171 I C 0.013 176.210 176.117 0.134 0.000 0.994 171 I CA -0.889 60.419 61.300 0.013 0.000 1.158 171 I CB 0.969 39.109 38.000 0.233 0.000 1.315 171 I HN 0.547 nan 8.210 nan 0.000 0.451 172 I N 2.819 123.475 120.570 0.144 0.000 2.566 172 I HA 0.345 4.515 4.170 0.000 0.000 0.303 172 I C 0.729 176.906 176.117 0.100 0.000 0.983 172 I CA -0.474 60.890 61.300 0.106 0.000 1.235 172 I CB 1.211 39.258 38.000 0.078 0.000 1.386 172 I HN 0.865 nan 8.210 nan 0.000 0.494 173 E N 2.111 122.340 120.200 0.048 0.000 2.257 173 E HA -0.286 4.064 4.350 0.000 0.000 0.224 173 E C -0.263 176.354 176.600 0.029 0.000 1.286 173 E CA 0.452 56.868 56.400 0.027 0.000 0.716 173 E CB -1.887 27.824 29.700 0.019 0.000 1.159 173 E HN 0.926 nan 8.360 nan 0.000 0.367 174 A N 1.666 124.518 122.820 0.054 0.000 2.445 174 A HA 0.443 4.763 4.320 0.000 0.000 0.242 174 A C 0.195 177.804 177.584 0.043 0.000 1.075 174 A CA 0.535 52.571 52.037 -0.001 0.000 0.777 174 A CB 0.482 19.630 19.000 0.245 0.000 1.013 174 A HN 0.612 nan 8.150 nan 0.000 0.493 175 D N -1.154 119.202 120.400 -0.074 0.000 2.599 175 D HA 0.529 5.169 4.640 0.000 0.000 0.252 175 D C -1.301 174.959 176.300 -0.066 0.000 1.232 175 D CA -0.536 53.515 54.000 0.084 0.000 0.819 175 D CB 1.427 42.240 40.800 0.021 0.000 1.401 175 D HN 0.710 nan 8.370 nan 0.000 0.429 176 V N 0.153 120.014 119.914 -0.089 0.000 2.888 176 V HA 0.474 4.594 4.120 0.000 0.000 0.309 176 V C -1.650 174.330 176.094 -0.190 0.000 1.114 176 V CA -0.458 61.771 62.300 -0.118 0.000 0.940 176 V CB 2.044 33.693 31.823 -0.290 0.000 1.021 176 V HN 0.731 nan 8.190 nan 0.000 0.426 177 H N 5.717 124.811 119.070 0.040 0.000 2.466 177 H HA 0.475 5.031 4.556 0.000 0.000 0.338 177 H C -1.144 174.228 175.328 0.073 0.000 1.091 177 H CA -0.579 55.504 56.048 0.058 0.000 1.207 177 H CB 2.194 31.998 29.762 0.070 0.000 1.466 177 H HN 0.399 nan 8.280 nan 0.000 0.493 178 L N 5.060 126.378 121.223 0.158 0.000 2.283 178 L HA 0.240 4.580 4.340 0.000 0.000 0.281 178 L C -0.934 176.025 176.870 0.147 0.000 1.033 178 L CA -0.607 54.319 54.840 0.144 0.000 0.848 178 L CB 0.670 42.778 42.059 0.082 0.000 1.226 178 L HN 0.302 nan 8.230 nan 0.000 0.429 179 V N 5.958 125.965 119.914 0.156 0.000 2.357 179 V HA 0.328 4.448 4.120 0.000 0.000 0.284 179 V C -0.066 176.034 176.094 0.009 0.000 1.018 179 V CA -0.815 61.548 62.300 0.105 0.000 0.841 179 V CB 1.562 33.456 31.823 0.119 0.000 0.991 179 V HN 0.633 nan 8.190 nan 0.000 0.437 180 L N 7.711 128.913 121.223 -0.036 0.000 2.360 180 L HA 0.539 4.879 4.340 0.000 0.000 0.276 180 L C -0.351 176.334 176.870 -0.309 0.000 1.121 180 L CA 0.656 55.310 54.840 -0.310 0.000 0.845 180 L CB 1.120 43.034 42.059 -0.241 0.000 1.143 180 L HN 0.409 nan 8.230 nan 0.000 0.452 181 V N 6.621 126.251 119.914 -0.474 0.000 2.409 181 V HA 0.725 4.845 4.120 0.000 0.000 0.291 181 V C -0.045 175.858 176.094 -0.318 0.000 1.020 181 V CA -0.540 61.468 62.300 -0.486 0.000 0.848 181 V CB 1.172 32.568 31.823 -0.712 0.000 0.990 181 V HN 1.012 nan 8.190 nan 0.000 0.430 182 R N 2.250 122.641 120.500 -0.182 0.000 2.752 182 R HA 0.711 5.051 4.340 0.000 0.000 0.271 182 R C -1.040 175.204 176.300 -0.094 0.000 1.026 182 R CA -0.739 55.291 56.100 -0.118 0.000 0.901 182 R CB 1.614 31.848 30.300 -0.111 0.000 1.243 182 R HN 0.418 nan 8.270 nan 0.000 0.463 183 S N 0.391 116.032 115.700 -0.097 0.000 2.565 183 S HA 0.294 4.764 4.470 0.000 0.000 0.274 183 S C -0.705 173.750 174.600 -0.242 0.000 1.309 183 S CA -0.693 57.411 58.200 -0.160 0.000 1.043 183 S CB 0.869 64.004 63.200 -0.108 0.000 0.939 183 S HN 0.480 nan 8.310 nan 0.000 0.504 184 E N 1.032 120.933 120.200 -0.498 0.000 2.393 184 E HA 0.473 4.823 4.350 0.000 0.000 0.273 184 E C -1.211 175.040 176.600 -0.581 0.000 0.918 184 E CA -0.825 55.237 56.400 -0.564 0.000 0.773 184 E CB 1.529 30.813 29.700 -0.694 0.000 1.275 184 E HN 0.287 nan 8.360 nan 0.000 0.451 185 I N 1.643 122.055 120.570 -0.263 0.000 2.406 185 I HA 0.197 4.367 4.170 0.000 0.000 0.290 185 I C 0.407 176.555 176.117 0.053 0.000 0.999 185 I CA -0.371 60.878 61.300 -0.084 0.000 1.124 185 I CB 1.427 39.408 38.000 -0.031 0.000 1.289 185 I HN 0.408 nan 8.210 nan 0.000 0.441 186 S N 4.189 120.008 115.700 0.199 0.000 2.614 186 S HA 0.157 4.627 4.470 0.000 0.000 0.265 186 S C 1.190 175.861 174.600 0.119 0.000 1.303 186 S CA -0.059 58.277 58.200 0.227 0.000 1.000 186 S CB 0.957 64.319 63.200 0.269 0.000 0.935 186 S HN 0.616 nan 8.310 nan 0.000 0.551 187 Q N 0.787 120.645 119.800 0.097 0.000 2.096 187 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 187 Q C 1.440 177.473 176.000 0.056 0.000 0.982 187 Q CA 1.910 57.752 55.803 0.064 0.000 0.850 187 Q CB -0.212 28.558 28.738 0.054 0.000 0.901 187 Q HN 0.692 nan 8.270 nan 0.000 0.422 188 E N -0.545 119.691 120.200 0.060 0.000 2.478 188 E HA 0.005 4.355 4.350 0.000 0.000 0.198 188 E C 0.816 177.449 176.600 0.054 0.000 1.046 188 E CA 0.706 57.135 56.400 0.048 0.000 0.870 188 E CB -0.033 29.692 29.700 0.040 0.000 0.818 188 E HN 0.503 nan 8.360 nan 0.000 0.527 189 G N -0.937 107.905 108.800 0.071 0.000 2.149 189 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 189 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 189 G C 0.240 175.190 174.900 0.083 0.000 1.018 189 G CA 0.218 45.357 45.100 0.065 0.000 0.728 189 G HN 0.430 nan 8.290 nan 0.000 0.508 190 M N -0.338 119.342 119.600 0.133 0.000 2.146 190 M HA 0.797 5.277 4.480 0.000 0.000 0.357 190 M C 0.538 176.992 176.300 0.257 0.000 1.261 190 M CA -0.235 55.173 55.300 0.180 0.000 1.106 190 M CB 1.386 34.095 32.600 0.183 0.000 1.612 190 M HN 1.388 nan 8.290 nan 0.000 0.470 191 V N 7.490 127.504 119.914 0.167 0.000 2.304 191 V HA 0.788 4.908 4.120 0.000 0.000 0.269 191 V C -0.859 175.300 176.094 0.109 0.000 1.036 191 V CA -0.555 61.782 62.300 0.061 0.000 0.840 191 V CB -0.586 31.240 31.823 0.004 0.000 1.036 191 V HN 1.038 nan 8.190 nan 0.000 0.466 192 F N 5.184 125.143 119.950 0.015 0.000 2.598 192 F HA 0.780 5.307 4.527 0.000 0.000 0.327 192 F C -0.155 175.662 175.800 0.028 0.000 1.057 192 F CA -1.395 56.616 58.000 0.018 0.000 0.957 192 F CB 1.184 40.197 39.000 0.022 0.000 1.278 192 F HN 0.097 nan 8.300 nan 0.000 0.484 193 R N 2.533 123.156 120.500 0.205 0.000 2.221 193 R HA 0.412 4.752 4.340 0.000 0.000 0.327 193 R C -0.557 175.951 176.300 0.347 0.000 1.033 193 R CA -0.456 55.725 56.100 0.135 0.000 0.887 193 R CB 1.404 31.761 30.300 0.094 0.000 1.057 193 R HN 0.857 nan 8.270 nan 0.000 0.455 194 R N 2.396 123.058 120.500 0.270 0.000 2.873 194 R HA 0.486 4.826 4.340 0.000 0.000 0.264 194 R C -0.908 175.581 176.300 0.316 0.000 1.026 194 R CA -0.581 55.767 56.100 0.413 0.000 1.002 194 R CB 1.285 31.818 30.300 0.389 0.000 1.174 194 R HN 0.384 nan 8.270 nan 0.000 0.488 195 F N 1.089 121.004 119.950 -0.058 0.000 2.444 195 F HA 0.346 4.873 4.527 0.000 0.000 0.342 195 F C -0.348 175.338 175.800 -0.190 0.000 1.121 195 F CA -0.830 57.130 58.000 -0.068 0.000 0.997 195 F CB 1.706 40.674 39.000 -0.053 0.000 1.130 195 F HN 0.488 nan 8.300 nan 0.000 0.454 196 H N 1.366 120.503 119.070 0.113 0.000 2.587 196 H HA 0.157 4.713 4.556 0.000 0.000 0.325 196 H C -0.803 174.570 175.328 0.076 0.000 1.012 196 H CA -0.750 55.352 56.048 0.089 0.000 1.213 196 H CB 1.058 30.848 29.762 0.047 0.000 1.431 196 H HN 0.418 nan 8.280 nan 0.000 0.492 197 D N 3.485 123.998 120.400 0.189 0.000 2.348 197 D HA 0.083 4.723 4.640 0.000 0.000 0.253 197 D C -0.429 175.957 176.300 0.142 0.000 1.161 197 D CA -0.118 53.983 54.000 0.169 0.000 0.876 197 D CB 0.819 41.728 40.800 0.182 0.000 1.160 197 D HN 0.464 nan 8.370 nan 0.000 0.459 198 L N 3.278 124.543 121.223 0.069 0.000 2.264 198 L HA 0.229 4.569 4.340 0.000 0.000 0.289 198 L C 0.778 177.750 176.870 0.170 0.000 1.044 198 L CA -0.769 54.040 54.840 -0.052 0.000 0.807 198 L CB 1.290 42.992 42.059 -0.596 0.000 1.192 198 L HN 0.209 nan 8.230 nan 0.000 0.425 199 T N 4.820 119.568 114.554 0.323 0.000 2.831 199 T HA 0.178 4.529 4.350 0.000 0.000 0.291 199 T C 0.234 175.112 174.700 0.297 0.000 0.981 199 T CA 0.036 62.296 62.100 0.266 0.000 1.174 199 T CB -0.171 68.822 68.868 0.210 0.000 0.929 199 T HN 0.276 nan 8.240 nan 0.000 0.532 200 L N 3.420 124.744 121.223 0.169 0.000 2.343 200 L HA 0.324 4.664 4.340 0.000 0.000 0.275 200 L C 2.219 179.146 176.870 0.096 0.000 1.056 200 L CA -0.882 54.033 54.840 0.124 0.000 0.804 200 L CB 1.105 43.207 42.059 0.073 0.000 1.203 200 L HN 0.781 nan 8.230 nan 0.000 0.440 201 T N -0.655 113.942 114.554 0.073 0.000 2.881 201 T HA -0.153 4.197 4.350 0.000 0.000 0.270 201 T C 0.878 175.638 174.700 0.100 0.000 1.068 201 T CA 0.877 63.022 62.100 0.074 0.000 1.131 201 T CB -0.019 68.881 68.868 0.053 0.000 0.871 201 T HN 0.585 nan 8.240 nan 0.000 0.479 202 R N -0.137 120.449 120.500 0.143 0.000 2.569 202 R HA 0.440 4.780 4.340 0.000 0.000 0.293 202 R C 0.317 176.814 176.300 0.328 0.000 1.186 202 R CA 0.050 56.278 56.100 0.212 0.000 0.956 202 R CB 1.392 31.839 30.300 0.245 0.000 1.196 202 R HN 0.108 nan 8.270 nan 0.000 0.444 203 S N 2.630 118.466 115.700 0.227 0.000 2.497 203 S HA 0.283 4.753 4.470 0.000 0.000 0.221 203 S C 0.405 175.177 174.600 0.287 0.000 1.037 203 S CA 0.106 58.419 58.200 0.188 0.000 0.920 203 S CB 0.354 63.572 63.200 0.031 0.000 0.800 203 S HN 0.420 nan 8.310 nan 0.000 0.505 204 R N 1.716 122.331 120.500 0.193 0.000 2.532 204 R HA 0.500 4.840 4.340 0.000 0.000 0.295 204 R C -1.202 175.023 176.300 -0.125 0.000 0.968 204 R CA -0.173 55.978 56.100 0.086 0.000 0.916 204 R CB 1.459 31.771 30.300 0.020 0.000 1.124 204 R HN 0.220 nan 8.270 nan 0.000 0.463 205 S N 4.213 119.748 115.700 -0.274 0.000 2.524 205 S HA 0.348 4.818 4.470 0.000 0.000 0.227 205 S C -2.027 172.462 174.600 -0.185 0.000 1.304 205 S CA -1.425 56.494 58.200 -0.470 0.000 1.185 205 S CB 1.086 63.618 63.200 -1.113 0.000 1.104 205 S HN 0.285 nan 8.310 nan 0.000 0.475 206 P HA 0.036 nan 4.420 nan 0.000 0.218 206 P C -0.126 177.161 177.300 -0.022 0.000 1.146 206 P CA 1.164 64.234 63.100 -0.049 0.000 0.813 206 P CB 0.083 31.754 31.700 -0.048 0.000 0.778 207 I N -1.791 118.756 120.570 -0.038 0.000 2.583 207 I HA 0.185 4.355 4.170 0.000 0.000 0.276 207 I C -0.730 175.409 176.117 0.037 0.000 1.089 207 I CA -1.031 60.269 61.300 -0.001 0.000 1.103 207 I CB 1.018 39.002 38.000 -0.027 0.000 1.209 207 I HN -0.229 nan 8.210 nan 0.000 0.484 208 F N 5.820 125.732 119.950 -0.063 0.000 2.424 208 F HA 0.387 4.914 4.527 0.000 0.000 0.356 208 F C 0.949 176.737 175.800 -0.020 0.000 1.110 208 F CA -0.290 57.696 58.000 -0.023 0.000 1.161 208 F CB 1.089 40.180 39.000 0.152 0.000 1.115 208 F HN 0.445 nan 8.300 nan 0.000 0.507 209 S N 4.278 119.699 115.700 -0.465 0.000 2.692 209 S HA 0.276 4.746 4.470 0.000 0.000 0.269 209 S C 0.668 174.977 174.600 -0.485 0.000 1.080 209 S CA -0.101 57.826 58.200 -0.455 0.000 1.058 209 S CB 0.275 63.353 63.200 -0.203 0.000 0.982 209 S HN 0.566 nan 8.310 nan 0.000 0.534 210 L N -0.000 120.984 121.223 -0.397 0.000 3.701 210 L HA 0.562 4.902 4.340 0.000 0.000 0.182 210 L C 0.437 177.235 176.870 -0.121 0.000 1.227 210 L CA -0.100 54.613 54.840 -0.211 0.000 0.926 210 L CB -0.152 41.919 42.059 0.021 0.000 1.561 210 L HN 0.227 nan 8.230 nan 0.000 0.672 211 S N -1.149 114.642 115.700 0.151 0.000 2.548 211 S HA 0.573 5.043 4.470 0.000 0.000 0.286 211 S C -2.422 172.489 174.600 0.518 0.000 1.098 211 S CA -0.358 58.025 58.200 0.305 0.000 0.930 211 S CB 1.823 65.092 63.200 0.115 0.000 1.070 211 S HN 0.243 nan 8.310 nan 0.000 0.480 212 W N 3.641 125.079 121.300 0.229 0.000 2.756 212 W HA 0.483 5.143 4.660 0.000 0.000 0.333 212 W C -1.394 175.091 176.519 -0.056 0.000 1.025 212 W CA -0.772 56.611 57.345 0.063 0.000 1.246 212 W CB 1.033 30.418 29.460 -0.125 0.000 1.358 212 W HN 0.521 nan 8.180 nan 0.000 0.444 213 T N 5.654 120.383 114.554 0.292 0.000 2.762 213 T HA 0.372 4.722 4.350 0.000 0.000 0.303 213 T C -0.027 174.615 174.700 -0.096 0.000 0.977 213 T CA -0.281 61.793 62.100 -0.043 0.000 0.961 213 T CB 0.557 69.392 68.868 -0.055 0.000 0.944 213 T HN 0.164 nan 8.240 nan 0.000 0.481 214 V N 5.326 125.032 119.914 -0.348 0.000 2.649 214 V HA 0.496 4.616 4.120 0.000 0.000 0.292 214 V C 0.168 176.160 176.094 -0.170 0.000 1.055 214 V CA -0.555 61.536 62.300 -0.348 0.000 1.023 214 V CB 0.803 32.325 31.823 -0.503 0.000 0.992 214 V HN 0.844 nan 8.190 nan 0.000 0.480 215 M N 3.722 123.262 119.600 -0.101 0.000 2.393 215 M HA 0.422 4.902 4.480 0.000 0.000 0.299 215 M C -1.104 175.204 176.300 0.014 0.000 1.103 215 M CA -0.524 54.725 55.300 -0.085 0.000 0.910 215 M CB 2.237 34.718 32.600 -0.199 0.000 1.659 215 M HN 0.817 nan 8.290 nan 0.000 0.445 216 H N 3.969 123.001 119.070 -0.064 0.000 2.725 216 H HA 0.459 5.015 4.556 0.000 0.000 0.283 216 H C -2.648 172.679 175.328 -0.003 0.000 1.110 216 H CA -1.707 54.332 56.048 -0.016 0.000 1.289 216 H CB 1.061 30.823 29.762 0.000 0.000 1.400 216 H HN 0.230 nan 8.280 nan 0.000 0.493 217 P HA -0.025 nan 4.420 nan 0.000 0.264 217 P C -0.259 176.767 177.300 -0.456 0.000 1.183 217 P CA 0.381 63.331 63.100 -0.251 0.000 0.763 217 P CB 1.295 32.919 31.700 -0.127 0.000 0.807 218 I N 3.415 123.867 120.570 -0.197 0.000 2.328 218 I HA 0.236 4.406 4.170 0.000 0.000 0.287 218 I C 0.637 176.767 176.117 0.023 0.000 1.012 218 I CA -0.310 60.950 61.300 -0.065 0.000 1.195 218 I CB 0.948 38.996 38.000 0.081 0.000 1.350 218 I HN 0.398 nan 8.210 nan 0.000 0.464 219 D N 3.492 123.846 120.400 -0.076 0.000 2.837 219 D HA 0.156 4.796 4.640 0.000 0.000 0.294 219 D C 0.885 176.739 176.300 -0.743 0.000 1.158 219 D CA -0.568 53.219 54.000 -0.354 0.000 1.073 219 D CB 0.269 40.733 40.800 -0.559 0.000 1.419 219 D HN 0.498 nan 8.370 nan 0.000 0.584 220 H N -1.533 116.991 119.070 -0.911 0.000 2.568 220 H HA -0.001 4.555 4.556 0.000 0.000 0.281 220 H C 0.437 175.549 175.328 -0.360 0.000 1.028 220 H CA 1.025 56.460 56.048 -1.021 0.000 1.199 220 H CB -0.390 28.953 29.762 -0.698 0.000 1.352 220 H HN 0.499 nan 8.280 nan 0.000 0.605 221 H N 0.165 119.146 119.070 -0.147 0.000 2.654 221 H HA 0.116 4.672 4.556 0.000 0.000 0.264 221 H C 0.809 176.181 175.328 0.073 0.000 0.954 221 H CA -0.063 55.992 56.048 0.011 0.000 1.199 221 H CB 0.778 30.561 29.762 0.035 0.000 1.446 221 H HN 0.103 nan 8.280 nan 0.000 0.516 222 S N 1.943 117.759 115.700 0.193 0.000 2.516 222 S HA 0.011 4.481 4.470 0.000 0.000 0.282 222 S C -1.672 173.080 174.600 0.254 0.000 1.286 222 S CA -1.365 57.021 58.200 0.309 0.000 1.066 222 S CB 0.729 64.137 63.200 0.346 0.000 0.884 222 S HN 0.086 nan 8.310 nan 0.000 0.491 223 P HA -0.013 nan 4.420 nan 0.000 0.228 223 P C 0.640 177.967 177.300 0.045 0.000 1.151 223 P CA 0.858 63.942 63.100 -0.026 0.000 0.770 223 P CB -0.196 31.308 31.700 -0.327 0.000 0.786 224 I N -6.743 113.933 120.570 0.177 0.000 3.877 224 I HA 0.270 4.440 4.170 0.000 0.000 0.332 224 I C 0.007 176.264 176.117 0.234 0.000 1.525 224 I CA -1.024 60.397 61.300 0.201 0.000 1.146 224 I CB -0.588 37.563 38.000 0.253 0.000 1.137 224 I HN -0.248 nan 8.210 nan 0.000 0.424 225 Y N 2.963 123.332 120.300 0.115 0.000 2.497 225 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 225 Y C 1.507 177.462 175.900 0.091 0.000 1.199 225 Y CA 0.601 58.759 58.100 0.097 0.000 1.425 225 Y CB 0.734 39.246 38.460 0.088 0.000 1.291 225 Y HN 0.471 nan 8.280 nan 0.000 0.562 226 G N 4.283 112.689 108.800 -0.656 0.000 2.395 226 G HA2 -0.326 3.634 3.960 0.000 0.000 0.300 226 G HA3 -0.326 3.634 3.960 0.000 0.000 0.300 226 G C -0.297 174.510 174.900 -0.155 0.000 0.998 226 G CA 0.621 45.425 45.100 -0.493 0.000 1.046 226 G HN 0.752 nan 8.290 nan 0.000 0.513 227 E N 0.135 120.324 120.200 -0.019 0.000 2.176 227 E HA 0.640 4.990 4.350 0.000 0.000 0.267 227 E C 0.956 177.609 176.600 0.088 0.000 0.893 227 E CA -0.016 56.423 56.400 0.065 0.000 0.761 227 E CB 1.041 30.834 29.700 0.155 0.000 1.133 227 E HN 0.374 nan 8.360 nan 0.000 0.409 228 T N 0.585 115.104 114.554 -0.059 0.000 2.867 228 T HA 0.171 4.521 4.350 0.000 0.000 0.286 228 T C 0.918 175.447 174.700 -0.285 0.000 1.022 228 T CA -0.467 61.446 62.100 -0.310 0.000 0.933 228 T CB 0.644 69.330 68.868 -0.303 0.000 1.280 228 T HN 0.411 nan 8.240 nan 0.000 0.566 229 D N 0.399 120.438 120.400 -0.601 0.000 2.097 229 D HA -0.087 4.553 4.640 0.000 0.000 0.197 229 D C 2.593 178.844 176.300 -0.082 0.000 0.984 229 D CA 1.978 55.822 54.000 -0.261 0.000 0.826 229 D CB -0.730 39.799 40.800 -0.451 0.000 0.973 229 D HN 0.823 nan 8.370 nan 0.000 0.460 230 E N -0.045 120.071 120.200 -0.141 0.000 2.086 230 E HA -0.260 4.090 4.350 0.000 0.000 0.200 230 E C 2.078 178.656 176.600 -0.036 0.000 1.012 230 E CA 2.772 59.124 56.400 -0.079 0.000 0.812 230 E CB -1.905 27.738 29.700 -0.093 0.000 0.743 230 E HN 0.631 nan 8.360 nan 0.000 0.453 231 T N -0.849 113.687 114.554 -0.030 0.000 2.867 231 T HA 0.017 4.367 4.350 0.000 0.000 0.268 231 T C 2.178 176.899 174.700 0.036 0.000 1.057 231 T CA 1.229 63.330 62.100 0.001 0.000 1.136 231 T CB -0.233 68.637 68.868 0.004 0.000 0.874 231 T HN 0.349 nan 8.240 nan 0.000 0.466 232 L N 0.226 121.499 121.223 0.083 0.000 2.044 232 L HA 0.032 4.372 4.340 0.000 0.000 0.205 232 L C 3.309 180.214 176.870 0.057 0.000 1.075 232 L CA 1.250 56.162 54.840 0.119 0.000 0.747 232 L CB -0.397 41.814 42.059 0.253 0.000 0.903 232 L HN 0.180 nan 8.230 nan 0.000 0.435 233 R N -0.081 120.441 120.500 0.037 0.000 2.105 233 R HA -0.167 4.173 4.340 0.000 0.000 0.239 233 R C 1.988 178.277 176.300 -0.018 0.000 1.135 233 R CA 1.442 57.532 56.100 -0.017 0.000 0.967 233 R CB -0.494 29.793 30.300 -0.022 0.000 0.861 233 R HN 0.406 nan 8.270 nan 0.000 0.442 234 N N 0.446 119.146 118.700 -0.000 0.000 2.166 234 N HA -0.103 4.637 4.740 0.000 0.000 0.186 234 N C 1.446 176.968 175.510 0.019 0.000 1.019 234 N CA 1.682 54.735 53.050 0.005 0.000 0.856 234 N CB -0.141 38.344 38.487 -0.003 0.000 0.993 234 N HN 0.211 nan 8.380 nan 0.000 0.426 235 S N -0.472 115.238 115.700 0.016 0.000 2.631 235 S HA -0.003 4.467 4.470 0.000 0.000 0.217 235 S C 0.390 175.031 174.600 0.068 0.000 0.958 235 S CA -0.238 57.969 58.200 0.012 0.000 0.920 235 S CB -0.438 62.751 63.200 -0.018 0.000 0.776 235 S HN 0.359 nan 8.310 nan 0.000 0.517 236 H N 2.518 121.564 119.070 -0.041 0.000 2.626 236 H HA -0.168 4.388 4.556 0.000 0.000 0.317 236 H C -0.419 174.863 175.328 -0.076 0.000 1.140 236 H CA 0.747 56.770 56.048 -0.043 0.000 1.134 236 H CB -1.746 27.990 29.762 -0.043 0.000 1.486 236 H HN 0.719 nan 8.280 nan 0.000 0.417 237 S N 0.415 116.115 115.700 -0.000 0.000 2.537 237 S HA 0.623 5.093 4.470 0.000 0.000 0.275 237 S C 0.243 174.738 174.600 -0.175 0.000 1.272 237 S CA -0.766 57.363 58.200 -0.118 0.000 1.050 237 S CB 2.694 65.785 63.200 -0.182 0.000 0.961 237 S HN 0.461 nan 8.310 nan 0.000 0.496 238 E N 0.584 120.605 120.200 -0.298 0.000 2.355 238 E HA 0.610 4.960 4.350 0.000 0.000 0.261 238 E C -1.529 174.750 176.600 -0.535 0.000 0.943 238 E CA -0.824 55.442 56.400 -0.223 0.000 0.806 238 E CB 1.269 30.915 29.700 -0.089 0.000 1.286 238 E HN 0.607 nan 8.360 nan 0.000 0.424 239 F N 1.188 121.147 119.950 0.015 0.000 2.507 239 F HA 0.346 4.873 4.527 0.000 0.000 0.328 239 F C -0.829 174.989 175.800 0.030 0.000 1.136 239 F CA -0.887 57.137 58.000 0.040 0.000 0.930 239 F CB 1.241 40.307 39.000 0.110 0.000 1.166 239 F HN 0.135 nan 8.300 nan 0.000 0.436 240 L N 4.718 126.011 121.223 0.118 0.000 2.313 240 L HA 0.761 5.101 4.340 0.000 0.000 0.283 240 L C -1.049 175.891 176.870 0.118 0.000 1.013 240 L CA -0.815 54.050 54.840 0.041 0.000 0.816 240 L CB 1.586 43.632 42.059 -0.021 0.000 1.236 240 L HN 0.361 nan 8.230 nan 0.000 0.419 241 V N 6.071 126.043 119.914 0.096 0.000 2.384 241 V HA 0.457 4.577 4.120 0.000 0.000 0.287 241 V C -0.607 175.613 176.094 0.210 0.000 1.020 241 V CA -0.668 61.749 62.300 0.195 0.000 0.850 241 V CB 1.559 33.564 31.823 0.303 0.000 0.987 241 V HN 0.621 nan 8.190 nan 0.000 0.436 242 L N 6.432 127.810 121.223 0.258 0.000 2.298 242 L HA 0.652 4.992 4.340 0.000 0.000 0.284 242 L C -1.037 176.048 176.870 0.358 0.000 1.013 242 L CA -0.240 54.774 54.840 0.289 0.000 0.824 242 L CB 1.097 43.273 42.059 0.195 0.000 1.221 242 L HN 0.555 nan 8.230 nan 0.000 0.418 243 F N 4.861 124.974 119.950 0.273 0.000 2.443 243 F HA 0.811 5.338 4.527 0.000 0.000 0.335 243 F C -0.175 175.765 175.800 0.233 0.000 1.104 243 F CA 0.158 58.272 58.000 0.190 0.000 1.013 243 F CB 1.681 40.744 39.000 0.104 0.000 1.136 243 F HN 0.729 nan 8.300 nan 0.000 0.470 244 T N 2.099 116.263 114.554 -0.649 0.000 2.894 244 T HA 0.900 5.250 4.350 0.000 0.000 0.309 244 T C -0.692 173.638 174.700 -0.617 0.000 1.208 244 T CA -0.333 61.537 62.100 -0.383 0.000 1.016 244 T CB 1.398 70.246 68.868 -0.033 0.000 1.192 244 T HN 1.307 nan 8.240 nan 0.000 0.491 245 G N 0.181 108.867 108.800 -0.191 0.000 2.441 245 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 245 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 245 G C -2.040 172.964 174.900 0.173 0.000 1.393 245 G CA -0.923 44.164 45.100 -0.021 0.000 0.796 245 G HN 1.169 nan 8.290 nan 0.000 0.494 246 H N 0.186 119.323 119.070 0.111 0.000 2.597 246 H HA 0.509 5.065 4.556 0.000 0.000 0.303 246 H C -0.360 175.077 175.328 0.183 0.000 1.057 246 H CA -0.532 55.605 56.048 0.149 0.000 1.261 246 H CB 0.485 30.307 29.762 0.101 0.000 1.397 246 H HN 0.444 nan 8.280 nan 0.000 0.461 247 H N 4.604 123.633 119.070 -0.069 0.000 2.742 247 H HA 0.034 4.590 4.556 0.000 0.000 0.302 247 H C 0.676 175.967 175.328 -0.061 0.000 1.069 247 H CA 0.327 56.398 56.048 0.038 0.000 1.446 247 H CB 0.732 30.616 29.762 0.204 0.000 1.462 247 H HN 0.914 nan 8.280 nan 0.000 0.499 248 E N 3.327 123.630 120.200 0.172 0.000 2.153 248 E HA -0.155 4.195 4.350 0.000 0.000 0.194 248 E C 1.992 178.628 176.600 0.061 0.000 0.988 248 E CA 1.019 57.502 56.400 0.139 0.000 0.811 248 E CB 0.251 29.995 29.700 0.073 0.000 0.746 248 E HN 0.753 nan 8.360 nan 0.000 0.466 249 A N 0.827 123.680 122.820 0.056 0.000 1.873 249 A HA -0.202 4.118 4.320 0.000 0.000 0.218 249 A C 1.773 179.075 177.584 -0.470 0.000 1.193 249 A CA 1.589 53.392 52.037 -0.390 0.000 0.629 249 A CB -0.782 17.645 19.000 -0.955 0.000 0.826 249 A HN 0.277 nan 8.150 nan 0.000 0.447 250 F N -1.575 118.343 119.950 -0.053 0.000 2.749 250 F HA 0.475 5.002 4.527 0.000 0.000 0.300 250 F C 1.498 177.269 175.800 -0.049 0.000 1.103 250 F CA 0.412 58.361 58.000 -0.085 0.000 1.342 250 F CB 0.052 38.963 39.000 -0.150 0.000 1.098 250 F HN 0.319 nan 8.300 nan 0.000 0.586 251 A N 1.221 124.088 122.820 0.079 0.000 2.745 251 A HA -0.255 4.065 4.320 0.000 0.000 0.296 251 A C 0.233 177.824 177.584 0.012 0.000 1.500 251 A CA 1.341 53.444 52.037 0.111 0.000 0.766 251 A CB -2.061 17.041 19.000 0.170 0.000 1.030 251 A HN 0.601 nan 8.150 nan 0.000 0.489 252 Q N -0.570 119.054 119.800 -0.294 0.000 2.522 252 Q HA 0.360 4.700 4.340 0.000 0.000 0.285 252 Q C -0.863 175.017 176.000 -0.200 0.000 0.982 252 Q CA -0.830 54.898 55.803 -0.125 0.000 0.805 252 Q CB 0.926 29.677 28.738 0.022 0.000 1.457 252 Q HN 0.620 nan 8.270 nan 0.000 0.394 253 N N 0.672 119.372 118.700 0.001 0.000 2.518 253 N HA 0.332 5.072 4.740 0.000 0.000 0.266 253 N C -0.515 175.059 175.510 0.107 0.000 1.196 253 N CA 0.277 53.377 53.050 0.085 0.000 0.947 253 N CB 1.251 39.824 38.487 0.143 0.000 1.098 253 N HN 0.389 nan 8.380 nan 0.000 0.450 254 V N -0.609 119.411 119.914 0.178 0.000 3.102 254 V HA 0.659 4.779 4.120 0.000 0.000 0.312 254 V C -0.447 175.821 176.094 0.291 0.000 1.135 254 V CA -0.828 61.589 62.300 0.195 0.000 1.022 254 V CB 2.228 34.219 31.823 0.280 0.000 1.056 254 V HN 0.870 nan 8.190 nan 0.000 0.436 255 H N 0.574 119.774 119.070 0.216 0.000 2.990 255 H HA 0.911 5.467 4.556 0.000 0.000 0.336 255 H C -1.128 174.398 175.328 0.329 0.000 1.306 255 H CA -0.569 55.643 56.048 0.273 0.000 1.118 255 H CB 1.782 31.639 29.762 0.159 0.000 1.856 255 H HN 1.465 nan 8.280 nan 0.000 0.538 256 A N 1.873 125.007 122.820 0.524 0.000 2.540 256 A HA 0.594 4.914 4.320 0.000 0.000 0.297 256 A C -1.011 176.895 177.584 0.538 0.000 1.056 256 A CA -0.933 51.378 52.037 0.457 0.000 0.700 256 A CB 1.888 21.188 19.000 0.499 0.000 1.280 256 A HN 0.924 nan 8.150 nan 0.000 0.398 257 R N 1.102 121.770 120.500 0.280 0.000 2.807 257 R HA 0.904 5.244 4.340 0.000 0.000 0.276 257 R C -0.946 175.150 176.300 -0.341 0.000 0.979 257 R CA -0.783 55.357 56.100 0.066 0.000 0.928 257 R CB 1.695 32.045 30.300 0.084 0.000 1.191 257 R HN 0.828 nan 8.270 nan 0.000 0.471 258 H N -0.190 118.503 119.070 -0.629 0.000 3.046 258 H HA 0.691 5.247 4.556 0.000 0.000 0.361 258 H C -1.926 173.065 175.328 -0.561 0.000 1.235 258 H CA -0.162 55.379 56.048 -0.845 0.000 1.146 258 H CB 2.465 31.228 29.762 -1.666 0.000 1.859 258 H HN 0.973 nan 8.280 nan 0.000 0.548 259 A N 2.806 124.987 122.820 -1.065 0.000 2.449 259 A HA 0.637 4.957 4.320 0.000 0.000 0.302 259 A C -1.940 175.214 177.584 -0.716 0.000 1.048 259 A CA -0.520 51.136 52.037 -0.635 0.000 0.708 259 A CB 0.949 19.734 19.000 -0.358 0.000 1.274 259 A HN 0.555 nan 8.150 nan 0.000 0.410 260 Y N 0.895 121.179 120.300 -0.026 0.000 2.446 260 Y HA 0.552 5.102 4.550 0.000 0.000 0.345 260 Y C 0.913 176.872 175.900 0.098 0.000 0.984 260 Y CA -0.487 57.644 58.100 0.052 0.000 1.058 260 Y CB 2.454 40.984 38.460 0.117 0.000 1.220 260 Y HN 0.791 nan 8.280 nan 0.000 0.455 261 S N -0.484 115.352 115.700 0.227 0.000 2.713 261 S HA 0.184 4.654 4.470 0.000 0.000 0.283 261 S C 1.130 175.849 174.600 0.199 0.000 1.161 261 S CA -0.577 57.715 58.200 0.153 0.000 0.999 261 S CB 0.831 64.067 63.200 0.060 0.000 1.039 261 S HN 0.969 nan 8.310 nan 0.000 0.548 262 C N 0.013 119.410 119.300 0.161 0.000 2.398 262 C HA -0.119 4.341 4.460 0.000 0.000 0.279 262 C C 1.954 177.037 174.990 0.154 0.000 1.250 262 C CA 0.983 60.121 59.018 0.200 0.000 1.786 262 C CB -1.615 26.206 27.740 0.135 0.000 2.018 262 C HN 0.944 nan 8.230 nan 0.000 0.494 263 D N 1.099 121.560 120.400 0.101 0.000 2.349 263 D HA -0.087 4.553 4.640 0.000 0.000 0.224 263 D C 1.265 177.604 176.300 0.065 0.000 1.029 263 D CA 0.576 54.628 54.000 0.085 0.000 0.879 263 D CB -0.579 40.252 40.800 0.052 0.000 0.906 263 D HN 0.715 nan 8.370 nan 0.000 0.528 264 E N 0.647 120.884 120.200 0.062 0.000 2.463 264 E HA 0.185 4.535 4.350 0.000 0.000 0.193 264 E C 0.482 177.013 176.600 -0.114 0.000 1.041 264 E CA -0.150 56.268 56.400 0.030 0.000 0.879 264 E CB 0.740 30.531 29.700 0.153 0.000 0.997 264 E HN 0.412 nan 8.360 nan 0.000 0.478 265 I N 2.237 122.722 120.570 -0.141 0.000 2.312 265 I HA 0.183 4.353 4.170 0.000 0.000 0.291 265 I C 0.178 176.121 176.117 -0.290 0.000 1.031 265 I CA -0.437 60.650 61.300 -0.355 0.000 1.293 265 I CB 0.808 38.499 38.000 -0.516 0.000 1.403 265 I HN -0.114 nan 8.210 nan 0.000 0.484 266 I N 6.354 126.724 120.570 -0.333 0.000 2.269 266 I HA 0.103 4.273 4.170 0.000 0.000 0.293 266 I C -0.509 175.460 176.117 -0.247 0.000 1.106 266 I CA -0.350 60.823 61.300 -0.211 0.000 1.248 266 I CB 0.092 37.947 38.000 -0.242 0.000 1.444 266 I HN 0.488 nan 8.210 nan 0.000 0.497 267 W N 5.629 126.824 121.300 -0.175 0.000 2.251 267 W HA 0.353 5.013 4.660 0.000 0.000 0.327 267 W C 1.514 177.918 176.519 -0.192 0.000 1.361 267 W CA 0.976 58.221 57.345 -0.168 0.000 1.234 267 W CB 0.278 29.665 29.460 -0.122 0.000 1.212 267 W HN 0.770 nan 8.180 nan 0.000 0.557 268 G N 1.651 110.427 108.800 -0.040 0.000 2.234 268 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 268 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 268 G C 0.671 175.348 174.900 -0.371 0.000 0.987 268 G CA -0.172 44.840 45.100 -0.146 0.000 0.625 268 G HN 1.016 nan 8.290 nan 0.000 0.532 269 G N -0.624 107.958 108.800 -0.363 0.000 2.594 269 G HA2 0.513 4.473 3.960 0.000 0.000 0.243 269 G HA3 0.513 4.473 3.960 0.000 0.000 0.243 269 G C -0.567 173.954 174.900 -0.630 0.000 1.229 269 G CA 0.073 44.925 45.100 -0.412 0.000 0.843 269 G HN 0.671 nan 8.290 nan 0.000 0.578 270 H N -0.716 118.248 119.070 -0.177 0.000 2.689 270 H HA 0.276 4.832 4.556 0.000 0.000 0.346 270 H C -0.740 174.501 175.328 -0.145 0.000 1.037 270 H CA -0.619 55.358 56.048 -0.120 0.000 1.234 270 H CB 1.424 31.179 29.762 -0.011 0.000 1.572 270 H HN 0.401 nan 8.280 nan 0.000 0.524 271 F N 2.218 122.188 119.950 0.034 0.000 2.608 271 F HA -0.013 4.514 4.527 0.000 0.000 0.380 271 F C 0.776 176.583 175.800 0.011 0.000 1.083 271 F CA 0.000 57.980 58.000 -0.034 0.000 1.266 271 F CB 0.303 39.240 39.000 -0.105 0.000 1.076 271 F HN 0.245 nan 8.300 nan 0.000 0.574 272 V N 2.811 122.832 119.914 0.179 0.000 3.287 272 V HA -0.113 4.007 4.120 0.000 0.000 0.306 272 V C 0.191 176.353 176.094 0.113 0.000 1.103 272 V CA -0.096 62.277 62.300 0.122 0.000 1.159 272 V CB 0.839 32.715 31.823 0.088 0.000 1.036 272 V HN 0.582 nan 8.190 nan 0.000 0.487 273 D N 0.857 121.314 120.400 0.096 0.000 2.277 273 D HA 0.192 4.832 4.640 0.000 0.000 0.249 273 D C 0.728 177.042 176.300 0.023 0.000 1.134 273 D CA -0.151 53.904 54.000 0.093 0.000 0.863 273 D CB 1.781 42.670 40.800 0.149 0.000 1.143 273 D HN 0.304 nan 8.370 nan 0.000 0.458 274 V N 2.003 121.849 119.914 -0.114 0.000 3.129 274 V HA 0.228 4.348 4.120 0.000 0.000 0.259 274 V C 0.753 176.688 176.094 -0.265 0.000 1.116 274 V CA 0.331 62.499 62.300 -0.221 0.000 1.127 274 V CB -1.102 30.520 31.823 -0.336 0.000 0.742 274 V HN 0.288 nan 8.190 nan 0.000 0.474 275 F N 1.944 121.922 119.950 0.047 0.000 2.445 275 F HA 0.589 5.116 4.527 0.000 0.000 0.359 275 F C 0.772 176.588 175.800 0.028 0.000 1.101 275 F CA 0.058 58.077 58.000 0.031 0.000 1.177 275 F CB 0.905 39.922 39.000 0.027 0.000 1.110 275 F HN -0.061 nan 8.300 nan 0.000 0.522 276 T N 1.240 115.897 114.554 0.172 0.000 2.916 276 T HA 0.456 4.806 4.350 0.000 0.000 0.292 276 T C -0.470 174.281 174.700 0.084 0.000 1.064 276 T CA -0.866 61.296 62.100 0.102 0.000 1.011 276 T CB 1.791 70.695 68.868 0.061 0.000 1.152 276 T HN 0.339 nan 8.240 nan 0.000 0.510 277 T N 2.370 116.960 114.554 0.060 0.000 2.770 277 T HA 0.531 4.881 4.350 0.000 0.000 0.283 277 T C 0.139 174.859 174.700 0.033 0.000 0.988 277 T CA -0.548 61.579 62.100 0.044 0.000 0.957 277 T CB 0.420 69.309 68.868 0.036 0.000 0.930 277 T HN 0.280 nan 8.240 nan 0.000 0.443 278 L N 4.726 125.966 121.223 0.028 0.000 2.490 278 L HA 0.322 4.662 4.340 0.000 0.000 0.245 278 L C -0.635 176.245 176.870 0.016 0.000 1.185 278 L CA -2.220 52.633 54.840 0.021 0.000 0.813 278 L CB 0.847 42.917 42.059 0.019 0.000 1.233 278 L HN 0.407 nan 8.230 nan 0.000 0.489 279 P HA -0.165 nan 4.420 nan 0.000 0.219 279 P C 0.761 178.066 177.300 0.009 0.000 1.150 279 P CA 1.056 64.162 63.100 0.010 0.000 0.814 279 P CB 0.159 31.864 31.700 0.009 0.000 0.787 280 D N -0.117 120.288 120.400 0.009 0.000 2.149 280 D HA -0.120 4.520 4.640 0.000 0.000 0.198 280 D C 1.706 178.011 176.300 0.008 0.000 0.990 280 D CA 2.186 56.190 54.000 0.007 0.000 0.839 280 D CB -0.649 40.155 40.800 0.007 0.000 0.948 280 D HN 0.272 nan 8.370 nan 0.000 0.460 281 G N -0.078 108.729 108.800 0.012 0.000 2.213 281 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 281 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 281 G C 0.281 175.189 174.900 0.014 0.000 0.992 281 G CA 0.238 45.345 45.100 0.013 0.000 0.632 281 G HN 0.640 nan 8.290 nan 0.000 0.511 282 R N 0.682 121.190 120.500 0.013 0.000 2.543 282 R HA 0.609 4.949 4.340 0.000 0.000 0.277 282 R C 0.157 176.473 176.300 0.027 0.000 1.074 282 R CA -0.647 55.462 56.100 0.014 0.000 1.076 282 R CB 0.695 31.001 30.300 0.010 0.000 0.993 282 R HN 0.044 nan 8.270 nan 0.000 0.459 283 R N 1.106 121.623 120.500 0.029 0.000 2.570 283 R HA 0.177 4.517 4.340 0.000 0.000 0.277 283 R C -0.340 176.008 176.300 0.080 0.000 1.039 283 R CA 0.297 56.432 56.100 0.059 0.000 1.065 283 R CB 0.851 31.175 30.300 0.039 0.000 0.964 283 R HN 0.836 nan 8.270 nan 0.000 0.428 284 A N 2.884 125.770 122.820 0.110 0.000 2.498 284 A HA 0.539 4.859 4.320 0.000 0.000 0.298 284 A C -1.353 176.294 177.584 0.105 0.000 1.075 284 A CA -0.766 51.324 52.037 0.089 0.000 0.714 284 A CB 1.612 20.640 19.000 0.047 0.000 1.299 284 A HN 0.497 nan 8.150 nan 0.000 0.407 285 L N 1.431 122.682 121.223 0.046 0.000 2.264 285 L HA 0.575 4.915 4.340 0.000 0.000 0.289 285 L C -0.852 175.977 176.870 -0.068 0.000 1.044 285 L CA -0.048 54.759 54.840 -0.055 0.000 0.807 285 L CB 1.118 43.122 42.059 -0.091 0.000 1.192 285 L HN 0.647 nan 8.230 nan 0.000 0.425 286 D N 4.528 124.880 120.400 -0.079 0.000 2.392 286 D HA 0.202 4.842 4.640 0.000 0.000 0.228 286 D C 0.736 177.009 176.300 -0.045 0.000 1.074 286 D CA -0.205 53.769 54.000 -0.043 0.000 0.838 286 D CB 1.064 41.858 40.800 -0.010 0.000 1.067 286 D HN 0.648 nan 8.370 nan 0.000 0.511 287 L N 2.984 124.178 121.223 -0.048 0.000 2.395 287 L HA 0.119 4.459 4.340 0.000 0.000 0.218 287 L C 2.307 179.212 176.870 0.058 0.000 1.130 287 L CA 0.603 55.413 54.840 -0.051 0.000 0.826 287 L CB -0.015 41.975 42.059 -0.115 0.000 0.941 287 L HN 0.506 nan 8.230 nan 0.000 0.451 288 G N 0.717 109.552 108.800 0.059 0.000 2.421 288 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 288 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 288 G C 1.621 176.595 174.900 0.123 0.000 1.171 288 G CA 0.442 45.599 45.100 0.096 0.000 0.775 288 G HN 0.323 nan 8.290 nan 0.000 0.543 289 K N -0.395 120.059 120.400 0.090 0.000 2.362 289 K HA 0.003 4.323 4.320 0.000 0.000 0.200 289 K C 2.022 178.684 176.600 0.103 0.000 1.046 289 K CA 0.470 56.809 56.287 0.086 0.000 0.952 289 K CB -0.253 32.278 32.500 0.051 0.000 0.753 289 K HN 0.308 nan 8.250 nan 0.000 0.466 290 F N 1.861 121.768 119.950 -0.073 0.000 2.147 290 F HA -0.285 4.242 4.527 0.000 0.000 0.301 290 F C 1.922 177.633 175.800 -0.150 0.000 1.084 290 F CA 1.747 59.635 58.000 -0.187 0.000 1.268 290 F CB -0.041 38.765 39.000 -0.324 0.000 1.009 290 F HN 0.187 nan 8.300 nan 0.000 0.486 291 H N -0.349 118.765 119.070 0.073 0.000 2.539 291 H HA 0.204 4.760 4.556 0.000 0.000 0.269 291 H C 0.073 175.435 175.328 0.056 0.000 0.980 291 H CA 0.104 56.176 56.048 0.040 0.000 1.152 291 H CB -0.222 29.608 29.762 0.114 0.000 1.407 291 H HN 0.361 nan 8.280 nan 0.000 0.564 292 E N 1.366 121.653 120.200 0.145 0.000 2.259 292 E HA 0.292 4.642 4.350 0.000 0.000 0.281 292 E C -0.235 176.395 176.600 0.049 0.000 1.037 292 E CA -0.192 56.265 56.400 0.094 0.000 0.854 292 E CB 1.449 31.200 29.700 0.085 0.000 1.051 292 E HN 0.197 nan 8.360 nan 0.000 0.409 293 I N 2.737 123.288 120.570 -0.032 0.000 2.382 293 I HA 0.318 4.488 4.170 0.000 0.000 0.286 293 I C 0.172 176.255 176.117 -0.056 0.000 1.002 293 I CA -0.870 60.343 61.300 -0.145 0.000 1.135 293 I CB 1.655 39.454 38.000 -0.334 0.000 1.288 293 I HN 0.496 nan 8.210 nan 0.000 0.448 294 A N 5.843 128.661 122.820 -0.004 0.000 2.445 294 A HA 0.437 4.757 4.320 0.000 0.000 0.242 294 A C -0.252 177.355 177.584 0.037 0.000 1.075 294 A CA 0.208 52.279 52.037 0.056 0.000 0.777 294 A CB 0.775 19.842 19.000 0.111 0.000 1.013 294 A HN 0.792 nan 8.150 nan 0.000 0.493 295 Q N -0.075 119.759 119.800 0.058 0.000 2.386 295 Q HA 0.257 4.597 4.340 0.000 0.000 0.274 295 Q C -1.512 174.485 176.000 -0.004 0.000 1.011 295 Q CA -0.649 55.140 55.803 -0.023 0.000 0.867 295 Q CB 1.439 30.089 28.738 -0.148 0.000 1.409 295 Q HN 0.942 nan 8.270 nan 0.000 0.395 296 H N 3.758 122.761 119.070 -0.112 0.000 2.552 296 H HA 0.292 4.848 4.556 0.000 0.000 0.311 296 H C -1.211 174.010 175.328 -0.178 0.000 1.071 296 H CA 0.027 56.044 56.048 -0.051 0.000 1.307 296 H CB 0.591 30.359 29.762 0.011 0.000 1.416 296 H HN 0.639 nan 8.280 nan 0.000 0.464 297 H N 4.925 123.903 119.070 -0.154 0.000 2.476 297 H HA 0.075 4.631 4.556 0.000 0.000 0.328 297 H C 0.023 175.325 175.328 -0.044 0.000 1.073 297 H CA -0.487 55.549 56.048 -0.020 0.000 1.229 297 H CB 1.298 31.029 29.762 -0.052 0.000 1.432 297 H HN 0.651 nan 8.280 nan 0.000 0.477 298 H N 2.825 122.003 119.070 0.181 0.000 2.507 298 H HA 0.129 4.685 4.556 0.000 0.000 0.271 298 H C 0.816 176.204 175.328 0.100 0.000 1.224 298 H CA 0.982 57.141 56.048 0.185 0.000 1.000 298 H CB -0.925 28.980 29.762 0.238 0.000 1.663 298 H HN 1.113 nan 8.280 nan 0.000 0.548 299 H N 0.000 119.190 119.070 0.200 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.132 56.048 0.139 0.000 1.023 299 H CB 0.000 29.843 29.762 0.135 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496