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 2wln_1_G 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 RRAIDLGKFH 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 0.000 177.390 177.300 0.149 0.000 1.155 12 P CA 0.000 63.153 63.100 0.089 0.000 0.800 12 P CB 0.000 31.767 31.700 0.112 0.000 0.726 13 R N 0.556 121.116 120.500 0.101 0.000 2.438 13 R HA 0.333 4.673 4.340 0.000 0.000 0.287 13 R C 0.879 177.228 176.300 0.081 0.000 1.077 13 R CA -0.742 55.438 56.100 0.132 0.000 1.034 13 R CB 1.186 31.518 30.300 0.053 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.352 122.973 120.570 0.085 0.000 2.226 14 I HA -0.119 4.051 4.170 0.000 0.000 0.245 14 I C 1.140 177.248 176.117 -0.016 0.000 1.100 14 I CA 0.994 62.289 61.300 -0.009 0.000 1.374 14 I CB -1.147 36.818 38.000 -0.059 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.315 122.525 121.223 -0.022 0.000 2.346 15 L HA 0.372 4.713 4.340 0.000 0.000 0.276 15 L C -0.015 176.815 176.870 -0.068 0.000 1.006 15 L CA -0.571 54.236 54.840 -0.055 0.000 0.817 15 L CB 1.466 43.473 42.059 -0.087 0.000 1.272 15 L HN 0.061 nan 8.230 nan 0.000 0.421 16 N N 0.392 119.044 118.700 -0.081 0.000 2.408 16 N HA 0.194 4.935 4.740 0.000 0.000 0.260 16 N C 0.826 176.227 175.510 -0.182 0.000 1.242 16 N CA -0.355 52.636 53.050 -0.097 0.000 0.959 16 N CB 1.196 39.640 38.487 -0.071 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.189 115.769 115.700 -0.200 0.000 2.368 17 S HA -0.172 4.298 4.470 0.000 0.000 0.225 17 S C 1.168 175.520 174.600 -0.414 0.000 1.030 17 S CA 1.291 59.272 58.200 -0.366 0.000 0.999 17 S CB -0.303 62.773 63.200 -0.207 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.862 121.144 120.400 -0.196 0.000 2.392 18 D HA 0.019 4.659 4.640 0.000 0.000 0.228 18 D C 1.347 177.560 176.300 -0.145 0.000 1.003 18 D CA 0.950 54.875 54.000 -0.125 0.000 0.917 18 D CB -0.493 40.275 40.800 -0.053 0.000 0.890 18 D HN 0.515 nan 8.370 nan 0.000 0.532 19 G N 0.596 109.278 108.800 -0.197 0.000 2.195 19 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 19 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 19 G C 0.346 175.200 174.900 -0.077 0.000 0.984 19 G CA 0.399 45.404 45.100 -0.157 0.000 0.633 19 G HN 0.776 nan 8.290 nan 0.000 0.525 20 S N 0.726 116.390 115.700 -0.060 0.000 2.528 20 S HA 0.610 5.080 4.470 0.000 0.000 0.277 20 S C 0.730 175.313 174.600 -0.029 0.000 1.297 20 S CA 0.575 58.759 58.200 -0.028 0.000 1.052 20 S CB 1.607 64.795 63.200 -0.020 0.000 0.917 20 S HN 1.933 nan 8.310 nan 0.000 0.492 21 S N 2.093 117.787 115.700 -0.010 0.000 2.573 21 S HA 0.119 4.589 4.470 0.000 0.000 0.277 21 S C 0.084 174.679 174.600 -0.009 0.000 1.346 21 S CA -0.536 57.660 58.200 -0.006 0.000 1.034 21 S CB 0.087 63.297 63.200 0.017 0.000 0.879 21 S HN 0.817 nan 8.310 nan 0.000 0.528 22 N N 2.146 120.839 118.700 -0.011 0.000 2.914 22 N HA 0.327 5.067 4.740 0.000 0.000 0.304 22 N C -1.289 174.217 175.510 -0.007 0.000 1.727 22 N CA -0.473 52.571 53.050 -0.010 0.000 0.986 22 N CB -0.414 38.067 38.487 -0.010 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.226 120.793 120.570 -0.005 0.000 2.740 23 I HA 0.353 4.523 4.170 0.000 0.000 0.303 23 I C 0.276 176.391 176.117 -0.003 0.000 1.044 23 I CA -0.648 60.650 61.300 -0.005 0.000 1.064 23 I CB 1.606 39.605 38.000 -0.002 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.251 118.802 114.554 -0.004 0.000 2.749 24 T HA 0.483 4.834 4.350 0.000 0.000 0.295 24 T C 0.530 175.228 174.700 -0.004 0.000 0.936 24 T CA -0.431 61.667 62.100 -0.003 0.000 1.060 24 T CB 0.407 69.273 68.868 -0.003 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.200 123.698 120.500 -0.004 0.000 2.297 25 R HA 0.647 4.988 4.340 0.000 0.000 0.308 25 R C -0.500 175.796 176.300 -0.006 0.000 1.029 25 R CA -0.548 55.549 56.100 -0.006 0.000 0.929 25 R CB -0.082 30.214 30.300 -0.007 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.114 124.333 121.223 -0.007 0.000 2.324 26 L HA 0.672 5.013 4.340 0.000 0.000 0.274 26 L C 0.550 177.415 176.870 -0.008 0.000 1.012 26 L CA -0.831 54.005 54.840 -0.007 0.000 0.859 26 L CB 1.676 43.731 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.417 122.666 121.223 0.043 0.000 2.693 34 L HA 0.170 4.510 4.340 0.000 0.000 0.235 34 L C 1.704 178.618 176.870 0.072 0.000 1.127 34 L CA 0.805 55.680 54.840 0.060 0.000 0.914 34 L CB 0.267 42.344 42.059 0.030 0.000 1.193 34 L HN 0.326 nan 8.230 nan 0.000 0.502 35 D N 1.201 121.635 120.400 0.056 0.000 2.106 35 D HA -0.243 4.397 4.640 0.000 0.000 0.191 35 D C 1.032 177.396 176.300 0.105 0.000 0.997 35 D CA 1.520 55.553 54.000 0.055 0.000 0.834 35 D CB 0.210 41.026 40.800 0.027 0.000 0.956 35 D HN 0.070 nan 8.370 nan 0.000 0.448 36 D N -0.956 119.512 120.400 0.113 0.000 3.133 36 D HA -0.009 4.631 4.640 0.000 0.000 0.288 36 D C 1.409 177.837 176.300 0.214 0.000 1.346 36 D CA -0.206 53.876 54.000 0.137 0.000 0.934 36 D CB -0.339 40.464 40.800 0.005 0.000 1.042 36 D HN 0.391 nan 8.370 nan 0.000 0.506 37 H N -0.105 119.035 119.070 0.116 0.000 2.319 37 H HA -0.242 4.315 4.556 0.000 0.000 0.297 37 H C 1.323 176.755 175.328 0.173 0.000 1.097 37 H CA 1.272 57.398 56.048 0.130 0.000 1.285 37 H CB -0.791 29.041 29.762 0.116 0.000 1.368 37 H HN 0.357 nan 8.280 nan 0.000 0.495 38 Y N 2.196 122.092 120.300 -0.674 0.000 2.163 38 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 38 Y C 3.215 179.018 175.900 -0.162 0.000 1.136 38 Y CA 1.821 59.612 58.100 -0.515 0.000 1.147 38 Y CB -0.861 37.301 38.460 -0.496 0.000 0.987 38 Y HN 0.411 nan 8.280 nan 0.000 0.509 39 H N 0.254 119.173 119.070 -0.252 0.000 2.265 39 H HA -0.180 4.377 4.556 0.000 0.000 0.295 39 H C 1.427 176.612 175.328 -0.238 0.000 1.084 39 H CA 2.293 58.182 56.048 -0.265 0.000 1.261 39 H CB -0.449 29.253 29.762 -0.100 0.000 1.360 39 H HN 0.343 nan 8.280 nan 0.000 0.487 40 D N 0.842 121.293 120.400 0.086 0.000 2.133 40 D HA -0.147 4.493 4.640 0.000 0.000 0.195 40 D C 2.704 178.929 176.300 -0.125 0.000 0.997 40 D CA 0.975 54.995 54.000 0.034 0.000 0.840 40 D CB -0.481 40.393 40.800 0.122 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.058 121.203 121.223 -0.130 0.000 2.083 41 L HA -0.102 4.238 4.340 0.000 0.000 0.209 41 L C 2.365 179.050 176.870 -0.309 0.000 1.083 41 L CA 0.618 55.398 54.840 -0.099 0.000 0.752 41 L CB -0.184 41.880 42.059 0.008 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.441 119.494 121.223 -0.480 0.000 2.418 42 L HA -0.060 4.280 4.340 0.000 0.000 0.218 42 L C 2.134 178.682 176.870 -0.537 0.000 1.125 42 L CA 0.721 55.220 54.840 -0.568 0.000 0.835 42 L CB -0.485 41.205 42.059 -0.614 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.913 113.336 114.554 -0.508 0.000 3.051 43 T HA 0.082 4.433 4.350 0.000 0.000 0.255 43 T C 0.979 175.500 174.700 -0.297 0.000 1.085 43 T CA -0.001 61.833 62.100 -0.442 0.000 1.109 43 T CB 0.284 68.816 68.868 -0.561 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.270 123.030 119.914 -0.256 0.000 3.096 44 V HA 0.178 4.298 4.120 0.000 0.000 0.306 44 V C 0.832 176.798 176.094 -0.212 0.000 1.088 44 V CA -0.584 61.621 62.300 -0.158 0.000 1.129 44 V CB 1.049 32.834 31.823 -0.063 0.000 1.014 44 V HN 0.559 nan 8.190 nan 0.000 0.486 45 S N 2.292 117.931 115.700 -0.102 0.000 2.576 45 S HA 0.105 4.575 4.470 0.000 0.000 0.276 45 S C 0.552 175.158 174.600 0.010 0.000 1.339 45 S CA -0.330 57.830 58.200 -0.066 0.000 1.039 45 S CB 0.296 63.510 63.200 0.023 0.000 0.902 45 S HN 0.638 nan 8.310 nan 0.000 0.516 46 W N 1.991 123.324 121.300 0.056 0.000 2.311 46 W HA -0.011 4.649 4.660 0.000 0.000 0.326 46 W C -0.759 175.846 176.519 0.143 0.000 1.239 46 W CA 1.861 59.274 57.345 0.113 0.000 1.258 46 W CB -1.878 27.633 29.460 0.085 0.000 1.165 46 W HN 0.593 nan 8.180 nan 0.000 0.466 47 P HA -0.306 nan 4.420 nan 0.000 0.219 47 P C 1.577 178.992 177.300 0.191 0.000 1.159 47 P CA 2.769 66.003 63.100 0.223 0.000 0.944 47 P CB -0.633 31.159 31.700 0.153 0.000 0.792 48 V N -1.113 118.894 119.914 0.156 0.000 2.252 48 V HA -0.280 3.841 4.120 0.000 0.000 0.249 48 V C 2.284 178.463 176.094 0.143 0.000 1.056 48 V CA 2.251 64.621 62.300 0.117 0.000 1.022 48 V CB -1.470 30.401 31.823 0.081 0.000 0.641 48 V HN 0.002 nan 8.190 nan 0.000 0.445 49 F N 0.770 120.734 119.950 0.023 0.000 2.087 49 F HA -0.259 4.268 4.527 0.000 0.000 0.299 49 F C 2.136 177.992 175.800 0.094 0.000 1.100 49 F CA 2.027 60.038 58.000 0.018 0.000 1.226 49 F CB -0.380 38.576 39.000 -0.073 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.467 120.180 120.570 0.128 0.000 2.226 50 I HA -0.331 3.839 4.170 0.000 0.000 0.245 50 I C 2.270 178.360 176.117 -0.046 0.000 1.100 50 I CA 1.701 63.001 61.300 0.001 0.000 1.374 50 I CB -1.188 36.905 38.000 0.155 0.000 1.057 50 I HN 0.167 nan 8.210 nan 0.000 0.413 51 T N 1.757 116.324 114.554 0.021 0.000 2.607 51 T HA -0.202 4.148 4.350 0.000 0.000 0.267 51 T C 2.001 176.697 174.700 -0.007 0.000 1.049 51 T CA 1.498 63.612 62.100 0.022 0.000 1.162 51 T CB -0.511 68.383 68.868 0.044 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.201 121.404 121.223 -0.033 0.000 1.997 52 L HA -0.169 4.171 4.340 0.000 0.000 0.216 52 L C 2.584 179.409 176.870 -0.075 0.000 1.074 52 L CA 1.563 56.377 54.840 -0.043 0.000 0.763 52 L CB -0.657 41.370 42.059 -0.054 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.657 119.791 120.570 -0.203 0.000 2.091 53 I HA -0.351 3.819 4.170 0.000 0.000 0.239 53 I C 2.547 178.646 176.117 -0.029 0.000 1.061 53 I CA 2.022 63.210 61.300 -0.186 0.000 1.317 53 I CB -0.639 37.140 38.000 -0.368 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.613 115.163 114.554 -0.007 0.000 2.570 54 T HA -0.235 4.115 4.350 0.000 0.000 0.266 54 T C 1.887 176.681 174.700 0.157 0.000 1.071 54 T CA 1.742 63.913 62.100 0.118 0.000 1.172 54 T CB -1.239 67.686 68.868 0.094 0.000 0.864 54 T HN 0.614 nan 8.240 nan 0.000 0.421 55 G N 2.034 110.887 108.800 0.087 0.000 2.599 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 55 G C 1.509 176.468 174.900 0.100 0.000 1.193 55 G CA 1.323 46.471 45.100 0.080 0.000 0.778 55 G HN 0.424 nan 8.290 nan 0.000 0.589 56 L N -0.319 120.958 121.223 0.091 0.000 2.013 56 L HA -0.133 4.207 4.340 0.000 0.000 0.212 56 L C 2.452 179.417 176.870 0.158 0.000 1.073 56 L CA 2.065 56.966 54.840 0.101 0.000 0.753 56 L CB -1.216 40.887 42.059 0.074 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.040 120.274 120.300 0.024 0.000 2.049 57 Y HA -0.278 4.272 4.550 0.000 0.000 0.277 57 Y C 2.377 178.318 175.900 0.069 0.000 1.143 57 Y CA 2.228 60.342 58.100 0.024 0.000 1.115 57 Y CB -0.783 37.681 38.460 0.006 0.000 0.975 57 Y HN 0.204 nan 8.280 nan 0.000 0.487 58 L N -1.050 120.165 121.223 -0.014 0.000 1.956 58 L HA -0.304 4.036 4.340 0.000 0.000 0.216 58 L C 2.414 179.357 176.870 0.121 0.000 1.073 58 L CA 1.829 56.679 54.840 0.017 0.000 0.762 58 L CB -1.470 40.644 42.059 0.092 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.467 120.446 119.914 0.108 0.000 2.223 59 V HA -0.429 3.692 4.120 0.000 0.000 0.253 59 V C 2.821 178.997 176.094 0.137 0.000 1.061 59 V CA 3.051 65.419 62.300 0.114 0.000 1.035 59 V CB -1.404 30.471 31.823 0.087 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.244 113.384 114.554 0.124 0.000 2.699 60 T HA -0.304 4.046 4.350 0.000 0.000 0.268 60 T C 1.733 176.565 174.700 0.220 0.000 1.036 60 T CA 2.110 64.312 62.100 0.170 0.000 1.147 60 T CB -0.664 68.312 68.868 0.181 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.875 120.617 118.700 0.071 0.000 2.120 61 N HA -0.019 4.721 4.740 0.000 0.000 0.188 61 N C 2.379 178.000 175.510 0.185 0.000 1.024 61 N CA 1.533 54.556 53.050 -0.045 0.000 0.852 61 N CB -0.705 37.450 38.487 -0.554 0.000 1.003 61 N HN 0.662 nan 8.380 nan 0.000 0.424 62 A N 1.862 124.916 122.820 0.391 0.000 1.873 62 A HA -0.132 4.188 4.320 0.000 0.000 0.218 62 A C 2.454 180.277 177.584 0.399 0.000 1.193 62 A CA 1.117 53.494 52.037 0.565 0.000 0.629 62 A CB -0.948 18.344 19.000 0.486 0.000 0.826 62 A HN 0.217 nan 8.150 nan 0.000 0.447 63 L N -2.262 119.106 121.223 0.241 0.000 1.990 63 L HA -0.238 4.102 4.340 0.000 0.000 0.213 63 L C 2.574 179.485 176.870 0.069 0.000 1.072 63 L CA 1.856 56.763 54.840 0.112 0.000 0.755 63 L CB -0.638 41.441 42.059 0.033 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.225 119.754 119.950 0.049 0.000 2.069 64 F HA -0.297 4.230 4.527 0.000 0.000 0.298 64 F C 2.603 178.453 175.800 0.084 0.000 1.113 64 F CA 1.497 59.492 58.000 -0.008 0.000 1.214 64 F CB -0.670 38.323 39.000 -0.011 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.171 123.228 122.820 0.396 0.000 1.881 65 A HA -0.271 4.050 4.320 0.000 0.000 0.219 65 A C 2.071 179.879 177.584 0.373 0.000 1.215 65 A CA 2.153 54.430 52.037 0.399 0.000 0.648 65 A CB -1.257 17.844 19.000 0.169 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.473 120.949 121.223 0.333 0.000 2.013 66 L HA -0.230 4.111 4.340 0.000 0.000 0.212 66 L C 3.071 179.998 176.870 0.095 0.000 1.073 66 L CA 2.178 57.144 54.840 0.210 0.000 0.753 66 L CB -1.183 40.954 42.059 0.131 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.510 121.299 122.820 -0.018 0.000 1.903 67 A HA -0.299 4.021 4.320 0.000 0.000 0.219 67 A C 2.259 179.788 177.584 -0.091 0.000 1.191 67 A CA 2.150 54.099 52.037 -0.147 0.000 0.638 67 A CB -1.100 17.678 19.000 -0.370 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.235 120.142 120.300 0.128 0.000 2.114 68 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 68 Y C 2.385 178.344 175.900 0.099 0.000 1.143 68 Y CA 1.454 59.635 58.100 0.135 0.000 1.135 68 Y CB -0.367 38.206 38.460 0.189 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.676 120.708 121.223 0.269 0.000 2.079 69 L HA -0.294 4.046 4.340 0.000 0.000 0.210 69 L C 2.706 179.650 176.870 0.124 0.000 1.081 69 L CA 1.022 55.972 54.840 0.185 0.000 0.752 69 L CB -0.950 41.224 42.059 0.191 0.000 0.896 69 L HN 0.292 nan 8.230 nan 0.000 0.433 70 A N -0.339 122.540 122.820 0.098 0.000 1.851 70 A HA -0.264 4.056 4.320 0.000 0.000 0.216 70 A C 2.444 180.058 177.584 0.049 0.000 1.195 70 A CA 2.017 54.085 52.037 0.052 0.000 0.622 70 A CB -1.274 17.737 19.000 0.018 0.000 0.831 70 A HN 0.546 nan 8.150 nan 0.000 0.444 71 C N -1.472 117.862 119.300 0.056 0.000 2.396 71 C HA 0.265 4.725 4.460 0.000 0.000 0.277 71 C C 1.595 176.624 174.990 0.064 0.000 1.231 71 C CA 0.736 59.789 59.018 0.059 0.000 1.775 71 C CB -1.860 25.929 27.740 0.082 0.000 2.036 71 C HN 1.597 nan 8.230 nan 0.000 0.484 72 G N 0.597 109.446 108.800 0.083 0.000 3.383 72 G HA2 0.128 4.089 3.960 0.000 0.000 0.685 72 G HA3 0.128 4.089 3.960 0.000 0.000 0.685 72 G C -0.521 174.414 174.900 0.059 0.000 1.104 72 G CA -0.160 44.980 45.100 0.067 0.000 0.957 72 G HN 0.423 nan 8.290 nan 0.000 0.461 73 D N -0.893 119.540 120.400 0.055 0.000 2.689 73 D HA -0.207 4.433 4.640 0.000 0.000 0.237 73 D C 1.582 177.889 176.300 0.012 0.000 1.148 73 D CA 1.756 55.771 54.000 0.024 0.000 0.656 73 D CB -1.418 39.393 40.800 0.017 0.000 1.050 73 D HN 1.550 nan 8.370 nan 0.000 0.426 74 V N -2.190 117.740 119.914 0.027 0.000 3.444 74 V HA 0.307 4.427 4.120 0.000 0.000 0.308 74 V C 0.951 176.998 176.094 -0.079 0.000 1.371 74 V CA -0.169 62.143 62.300 0.019 0.000 1.141 74 V CB -0.026 31.860 31.823 0.104 0.000 1.037 74 V HN 0.223 nan 8.190 nan 0.000 0.433 75 I N 0.989 121.454 120.570 -0.174 0.000 2.418 75 I HA 0.454 4.625 4.170 0.000 0.000 0.287 75 I C 0.143 176.095 176.117 -0.276 0.000 1.008 75 I CA -0.722 60.352 61.300 -0.377 0.000 1.104 75 I CB 1.957 39.524 38.000 -0.721 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.094 126.146 120.200 -0.246 0.000 2.534 76 E HA -0.106 4.244 4.350 0.000 0.000 0.264 76 E C 0.433 176.937 176.600 -0.160 0.000 0.981 76 E CA 0.951 57.255 56.400 -0.159 0.000 0.948 76 E CB 0.161 29.786 29.700 -0.125 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.465 119.106 118.700 -0.099 0.000 2.693 77 N HA -0.252 4.488 4.740 0.000 0.000 0.249 77 N C -1.311 174.153 175.510 -0.077 0.000 1.119 77 N CA 1.061 54.066 53.050 -0.075 0.000 0.717 77 N CB -1.215 37.234 38.487 -0.063 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.604 123.370 122.820 -0.091 0.000 2.304 78 A HA 0.508 4.828 4.320 0.000 0.000 0.323 78 A C 0.590 178.159 177.584 -0.025 0.000 1.195 78 A CA -0.573 51.424 52.037 -0.067 0.000 0.826 78 A CB 0.890 19.823 19.000 -0.112 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.316 122.818 120.500 0.003 0.000 2.538 79 R HA 0.124 4.464 4.340 0.000 0.000 0.282 79 R C -2.395 173.920 176.300 0.025 0.000 1.009 79 R CA -0.909 55.202 56.100 0.017 0.000 1.063 79 R CB -0.221 30.100 30.300 0.035 0.000 0.945 79 R HN 0.442 nan 8.270 nan 0.000 0.414 80 P HA -0.076 nan 4.420 nan 0.000 0.262 80 P C 0.339 177.667 177.300 0.046 0.000 1.182 80 P CA 0.768 63.884 63.100 0.027 0.000 0.761 80 P CB 0.505 32.218 31.700 0.021 0.000 0.795 81 G N 2.323 111.158 108.800 0.058 0.000 2.422 81 G HA2 -0.224 3.736 3.960 0.000 0.000 0.301 81 G HA3 -0.224 3.736 3.960 0.000 0.000 0.301 81 G C 0.239 175.201 174.900 0.104 0.000 0.981 81 G CA 0.542 45.691 45.100 0.080 0.000 0.994 81 G HN 0.781 nan 8.290 nan 0.000 0.514 82 S N -1.395 114.375 115.700 0.116 0.000 2.501 82 S HA 0.714 5.184 4.470 0.000 0.000 0.301 82 S C 0.713 175.447 174.600 0.223 0.000 1.096 82 S CA -0.246 58.046 58.200 0.154 0.000 1.063 82 S CB 1.924 65.195 63.200 0.118 0.000 1.042 82 S HN 0.762 nan 8.310 nan 0.000 0.494 83 F N 3.314 123.315 119.950 0.085 0.000 2.262 83 F HA 0.110 4.637 4.527 0.000 0.000 0.292 83 F C 2.231 178.119 175.800 0.146 0.000 1.081 83 F CA 1.635 59.698 58.000 0.105 0.000 1.355 83 F CB -0.870 38.162 39.000 0.054 0.000 1.069 83 F HN 0.706 nan 8.300 nan 0.000 0.506 84 T N 0.640 115.263 114.554 0.115 0.000 2.580 84 T HA -0.244 4.106 4.350 0.000 0.000 0.265 84 T C 1.363 176.172 174.700 0.182 0.000 1.063 84 T CA 2.038 64.189 62.100 0.086 0.000 1.170 84 T CB -0.638 68.383 68.868 0.256 0.000 0.863 84 T HN 0.199 nan 8.240 nan 0.000 0.418 85 D N 1.455 121.974 120.400 0.199 0.000 2.126 85 D HA -0.127 4.513 4.640 0.000 0.000 0.190 85 D C 2.343 178.735 176.300 0.154 0.000 1.001 85 D CA 1.568 55.681 54.000 0.188 0.000 0.841 85 D CB -0.708 40.150 40.800 0.097 0.000 0.949 85 D HN 0.434 nan 8.370 nan 0.000 0.446 86 A N 0.049 122.911 122.820 0.069 0.000 1.883 86 A HA -0.190 4.131 4.320 0.000 0.000 0.217 86 A C 2.164 179.765 177.584 0.028 0.000 1.186 86 A CA 1.526 53.608 52.037 0.076 0.000 0.624 86 A CB -1.145 17.920 19.000 0.107 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.360 119.343 119.950 -0.412 0.000 2.046 87 F HA -0.211 4.317 4.527 0.001 0.000 0.297 87 F C 2.019 177.630 175.800 -0.315 0.000 1.123 87 F CA 2.110 59.780 58.000 -0.551 0.000 1.199 87 F CB -0.563 37.831 39.000 -1.011 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.825 119.119 119.950 -0.010 0.000 2.161 88 F HA -0.209 4.319 4.527 0.000 0.000 0.300 88 F C 2.282 178.032 175.800 -0.083 0.000 1.089 88 F CA 1.377 59.344 58.000 -0.056 0.000 1.282 88 F CB -0.838 38.227 39.000 0.108 0.000 1.010 88 F HN 0.131 nan 8.300 nan 0.000 0.485 89 F N 0.670 120.630 119.950 0.017 0.000 2.095 89 F HA -0.275 4.252 4.527 0.000 0.000 0.298 89 F C 2.706 178.403 175.800 -0.171 0.000 1.104 89 F CA 1.634 59.584 58.000 -0.083 0.000 1.232 89 F CB -1.132 37.771 39.000 -0.162 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.050 115.525 115.700 -0.375 0.000 2.370 90 S HA -0.187 4.283 4.470 0.000 0.000 0.226 90 S C 2.316 176.603 174.600 -0.521 0.000 1.033 90 S CA 2.176 60.096 58.200 -0.466 0.000 1.011 90 S CB -1.268 61.795 63.200 -0.229 0.000 0.852 90 S HN 0.473 nan 8.310 nan 0.000 0.457 91 V N 0.897 120.494 119.914 -0.529 0.000 2.270 91 V HA -0.159 3.962 4.120 0.000 0.000 0.245 91 V C 2.380 178.302 176.094 -0.285 0.000 1.043 91 V CA 2.041 64.097 62.300 -0.408 0.000 1.014 91 V CB -1.488 30.106 31.823 -0.382 0.000 0.645 91 V HN 0.631 nan 8.190 nan 0.000 0.447 92 Q N 0.077 119.724 119.800 -0.255 0.000 2.197 92 Q HA -0.211 4.130 4.340 0.000 0.000 0.207 92 Q C 2.343 178.137 176.000 -0.343 0.000 0.984 92 Q CA 2.229 57.870 55.803 -0.270 0.000 0.869 92 Q CB -0.700 27.938 28.738 -0.166 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.722 114.980 114.554 -0.495 0.000 2.770 93 T HA -0.031 4.320 4.350 0.000 0.000 0.258 93 T C 1.669 176.161 174.700 -0.348 0.000 1.039 93 T CA 0.841 62.642 62.100 -0.498 0.000 1.143 93 T CB -0.065 68.332 68.868 -0.785 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.415 119.803 119.600 -0.353 0.000 2.319 94 M HA 0.142 4.622 4.480 0.000 0.000 0.265 94 M C 1.887 178.087 176.300 -0.167 0.000 1.068 94 M CA 1.277 56.412 55.300 -0.275 0.000 1.118 94 M CB -0.134 32.283 32.600 -0.304 0.000 1.395 94 M HN 0.266 nan 8.290 nan 0.000 0.435 95 A N 0.254 122.986 122.820 -0.148 0.000 2.251 95 A HA 0.082 4.402 4.320 0.000 0.000 0.209 95 A C 1.173 178.674 177.584 -0.139 0.000 1.187 95 A CA 1.019 52.989 52.037 -0.110 0.000 0.823 95 A CB -1.025 17.930 19.000 -0.076 0.000 0.846 95 A HN 0.795 nan 8.150 nan 0.000 0.486 96 T N -2.512 111.939 114.554 -0.172 0.000 4.040 96 T HA -0.256 4.095 4.350 0.000 0.000 0.341 96 T C 0.843 175.439 174.700 -0.172 0.000 0.758 96 T CA 1.489 63.495 62.100 -0.158 0.000 1.893 96 T CB -2.883 65.917 68.868 -0.114 0.000 1.886 96 T HN 0.527 nan 8.240 nan 0.000 0.833 97 I N 0.921 121.346 120.570 -0.241 0.000 2.202 97 I HA 0.191 4.361 4.170 0.000 0.000 0.242 97 I C 2.391 178.334 176.117 -0.291 0.000 1.091 97 I CA 0.850 61.949 61.300 -0.334 0.000 1.368 97 I CB -1.022 36.630 38.000 -0.581 0.000 1.058 97 I HN 0.820 nan 8.210 nan 0.000 0.410 98 G N 0.517 109.163 108.800 -0.257 0.000 2.359 98 G HA2 -0.291 3.669 3.960 0.000 0.000 0.298 98 G HA3 -0.291 3.669 3.960 0.000 0.000 0.298 98 G C 0.338 175.224 174.900 -0.023 0.000 1.030 98 G CA 0.339 45.371 45.100 -0.112 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.326 119.983 120.300 0.015 0.000 2.030 99 Y HA 0.018 4.569 4.550 0.000 0.000 0.274 99 Y C 2.716 178.630 175.900 0.023 0.000 1.153 99 Y CA 1.779 59.889 58.100 0.016 0.000 1.115 99 Y CB 0.088 38.559 38.460 0.018 0.000 0.969 99 Y HN 1.112 nan 8.280 nan 0.000 0.488 100 G N -2.232 106.704 108.800 0.226 0.000 2.273 100 G HA2 -0.166 3.794 3.960 0.000 0.000 0.162 100 G HA3 -0.166 3.794 3.960 0.000 0.000 0.162 100 G C 1.053 176.003 174.900 0.083 0.000 1.006 100 G CA 0.111 45.288 45.100 0.128 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.242 120.692 120.400 0.085 0.000 1.980 101 K HA 0.205 4.525 4.320 0.000 0.000 0.208 101 K C 1.400 177.993 176.600 -0.012 0.000 1.043 101 K CA 0.678 56.979 56.287 0.023 0.000 0.938 101 K CB -0.570 31.936 32.500 0.009 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.302 123.527 121.223 0.004 0.000 2.367 102 L HA 0.305 4.645 4.340 0.000 0.000 0.275 102 L C 0.211 176.968 176.870 -0.188 0.000 1.129 102 L CA -0.049 54.671 54.840 -0.200 0.000 0.839 102 L CB 0.285 42.212 42.059 -0.221 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.567 123.927 120.570 -0.350 0.000 2.894 103 I HA 0.413 4.584 4.170 0.000 0.000 0.302 103 I C -2.350 173.623 176.117 -0.240 0.000 1.188 103 I CA -2.199 59.016 61.300 -0.141 0.000 1.014 103 I CB 2.894 40.866 38.000 -0.046 0.000 1.242 103 I HN 0.392 nan 8.210 nan 0.000 0.430 104 P HA 0.247 nan 4.420 nan 0.000 0.269 104 P C -0.977 176.317 177.300 -0.010 0.000 1.215 104 P CA 0.235 63.342 63.100 0.012 0.000 0.780 104 P CB 0.946 32.733 31.700 0.145 0.000 0.898 105 I N 0.881 121.455 120.570 0.007 0.000 2.500 105 I HA 0.517 4.687 4.170 0.000 0.000 0.286 105 I C 0.451 176.592 176.117 0.040 0.000 1.063 105 I CA -0.200 61.107 61.300 0.011 0.000 1.062 105 I CB 1.561 39.553 38.000 -0.014 0.000 1.223 105 I HN 0.671 nan 8.210 nan 0.000 0.435 106 G N 6.680 115.504 108.800 0.039 0.000 2.781 106 G HA2 -0.141 3.820 3.960 0.000 0.000 0.683 106 G HA3 -0.141 3.820 3.960 0.000 0.000 0.683 106 G C -2.609 172.326 174.900 0.058 0.000 1.390 106 G CA -0.931 44.194 45.100 0.043 0.000 0.850 106 G HN 0.451 nan 8.290 nan 0.000 0.557 107 P HA -0.047 nan 4.420 nan 0.000 0.215 107 P C 2.343 179.682 177.300 0.065 0.000 1.153 107 P CA 1.481 64.612 63.100 0.051 0.000 0.853 107 P CB 0.024 31.747 31.700 0.037 0.000 0.788 108 L N -1.050 120.212 121.223 0.065 0.000 1.994 108 L HA -0.171 4.169 4.340 0.000 0.000 0.208 108 L C 2.544 179.488 176.870 0.123 0.000 1.071 108 L CA 1.728 56.611 54.840 0.072 0.000 0.745 108 L CB -1.544 40.550 42.059 0.059 0.000 0.892 108 L HN -0.048 nan 8.230 nan 0.000 0.431 109 A N 0.799 123.717 122.820 0.163 0.000 1.859 109 A HA -0.257 4.063 4.320 0.000 0.000 0.217 109 A C 2.097 179.864 177.584 0.306 0.000 1.198 109 A CA 2.295 54.504 52.037 0.287 0.000 0.629 109 A CB -0.792 18.329 19.000 0.202 0.000 0.830 109 A HN 0.516 nan 8.150 nan 0.000 0.446 110 N N -0.661 118.153 118.700 0.191 0.000 2.188 110 N HA -0.105 4.636 4.740 0.000 0.000 0.184 110 N C 1.772 177.370 175.510 0.148 0.000 1.018 110 N CA 1.817 54.968 53.050 0.168 0.000 0.858 110 N CB -0.667 37.885 38.487 0.109 0.000 0.989 110 N HN 0.541 nan 8.380 nan 0.000 0.426 111 T N 2.652 117.276 114.554 0.117 0.000 2.684 111 T HA -0.080 4.270 4.350 0.000 0.000 0.267 111 T C 2.181 176.951 174.700 0.117 0.000 1.036 111 T CA 0.718 62.873 62.100 0.092 0.000 1.148 111 T CB -0.410 68.495 68.868 0.062 0.000 0.863 111 T HN 0.157 nan 8.240 nan 0.000 0.436 112 L N 0.738 122.041 121.223 0.133 0.000 2.129 112 L HA -0.145 4.195 4.340 0.000 0.000 0.212 112 L C 2.616 179.644 176.870 0.263 0.000 1.087 112 L CA 0.944 55.876 54.840 0.153 0.000 0.757 112 L CB -0.651 41.369 42.059 -0.065 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.424 119.654 119.914 0.273 0.000 2.244 113 V HA -0.297 3.823 4.120 0.000 0.000 0.244 113 V C 2.683 178.823 176.094 0.078 0.000 1.042 113 V CA 2.395 64.813 62.300 0.197 0.000 1.006 113 V CB -0.912 31.023 31.823 0.187 0.000 0.641 113 V HN 0.667 nan 8.190 nan 0.000 0.446 114 T N -1.635 112.968 114.554 0.081 0.000 3.051 114 T HA -0.128 4.222 4.350 0.000 0.000 0.269 114 T C 1.731 176.456 174.700 0.042 0.000 1.127 114 T CA 1.514 63.641 62.100 0.044 0.000 1.107 114 T CB -0.207 68.688 68.868 0.046 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.438 121.712 121.223 0.085 0.000 2.102 115 L HA 0.307 4.648 4.340 0.000 0.000 0.202 115 L C 2.681 179.601 176.870 0.084 0.000 1.076 115 L CA 1.576 56.492 54.840 0.125 0.000 0.761 115 L CB -0.476 41.714 42.059 0.219 0.000 0.921 115 L HN 0.295 nan 8.230 nan 0.000 0.444 116 E N -0.419 119.746 120.200 -0.058 0.000 2.023 116 E HA -0.291 4.059 4.350 0.000 0.000 0.196 116 E C 2.141 178.579 176.600 -0.269 0.000 1.003 116 E CA 1.498 57.586 56.400 -0.521 0.000 0.809 116 E CB -0.252 28.977 29.700 -0.784 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.125 123.843 122.820 -0.171 0.000 1.882 117 A HA -0.295 4.025 4.320 0.000 0.000 0.220 117 A C 2.266 179.800 177.584 -0.083 0.000 1.253 117 A CA 2.218 54.183 52.037 -0.120 0.000 0.664 117 A CB -1.272 17.685 19.000 -0.073 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.705 120.492 121.223 -0.043 0.000 2.079 118 L HA -0.188 4.152 4.340 0.000 0.000 0.210 118 L C 2.484 179.344 176.870 -0.016 0.000 1.081 118 L CA 2.455 57.285 54.840 -0.017 0.000 0.752 118 L CB -0.739 41.325 42.059 0.008 0.000 0.896 118 L HN 0.484 nan 8.230 nan 0.000 0.433 119 C N 0.315 119.603 119.300 -0.021 0.000 2.429 119 C HA -0.073 4.387 4.460 0.000 0.000 0.277 119 C C 2.800 177.773 174.990 -0.029 0.000 1.262 119 C CA 0.817 59.836 59.018 0.002 0.000 1.733 119 C CB -1.828 25.924 27.740 0.020 0.000 2.010 119 C HN 0.808 nan 8.230 nan 0.000 0.483 120 G N 0.139 108.890 108.800 -0.082 0.000 2.421 120 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 120 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 120 G C 1.544 176.418 174.900 -0.043 0.000 1.171 120 G CA 0.909 45.967 45.100 -0.069 0.000 0.775 120 G HN 0.379 nan 8.290 nan 0.000 0.543 121 M N 0.347 119.921 119.600 -0.044 0.000 2.117 121 M HA 0.082 4.562 4.480 0.000 0.000 0.262 121 M C 2.678 178.970 176.300 -0.013 0.000 1.065 121 M CA 0.864 56.145 55.300 -0.031 0.000 1.114 121 M CB -1.227 31.355 32.600 -0.030 0.000 1.361 121 M HN 0.174 nan 8.290 nan 0.000 0.408 122 L N -0.168 121.053 121.223 -0.003 0.000 2.012 122 L HA -0.167 4.174 4.340 0.000 0.000 0.210 122 L C 2.742 179.623 176.870 0.019 0.000 1.073 122 L CA 1.600 56.447 54.840 0.012 0.000 0.748 122 L CB -1.591 40.481 42.059 0.022 0.000 0.891 122 L HN 0.391 nan 8.230 nan 0.000 0.431 123 G N 0.186 108.996 108.800 0.017 0.000 2.440 123 G HA2 -0.296 3.665 3.960 0.000 0.000 0.218 123 G HA3 -0.296 3.665 3.960 0.000 0.000 0.218 123 G C 1.614 176.522 174.900 0.014 0.000 1.154 123 G CA 0.795 45.910 45.100 0.024 0.000 0.767 123 G HN 0.240 nan 8.290 nan 0.000 0.552 124 L N 1.206 122.426 121.223 -0.005 0.000 2.046 124 L HA 0.113 4.453 4.340 0.000 0.000 0.208 124 L C 3.084 179.963 176.870 0.015 0.000 1.077 124 L CA 2.138 56.972 54.840 -0.010 0.000 0.747 124 L CB -0.510 41.533 42.059 -0.026 0.000 0.896 124 L HN 0.231 nan 8.230 nan 0.000 0.432 125 A N -1.294 121.535 122.820 0.015 0.000 1.902 125 A HA -0.143 4.177 4.320 0.000 0.000 0.217 125 A C 2.239 179.849 177.584 0.044 0.000 1.181 125 A CA 1.973 54.023 52.037 0.022 0.000 0.623 125 A CB -1.025 17.983 19.000 0.014 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.274 119.673 119.914 0.054 0.000 2.358 126 V HA -0.193 3.928 4.120 0.000 0.000 0.246 126 V C 3.040 179.208 176.094 0.122 0.000 1.047 126 V CA 1.778 64.128 62.300 0.084 0.000 1.035 126 V CB -1.195 30.679 31.823 0.084 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.208 123.092 122.820 0.107 0.000 1.858 127 A HA -0.152 4.169 4.320 0.000 0.000 0.216 127 A C 2.471 180.172 177.584 0.195 0.000 1.190 127 A CA 2.256 54.383 52.037 0.151 0.000 0.617 127 A CB -1.005 18.037 19.000 0.070 0.000 0.827 127 A HN 0.565 nan 8.150 nan 0.000 0.443 128 A N 0.074 122.969 122.820 0.126 0.000 1.859 128 A HA -0.221 4.099 4.320 0.000 0.000 0.218 128 A C 2.469 180.158 177.584 0.175 0.000 1.209 128 A CA 2.861 54.974 52.037 0.126 0.000 0.639 128 A CB -1.337 17.706 19.000 0.071 0.000 0.835 128 A HN 0.637 nan 8.150 nan 0.000 0.450 129 S N 0.247 116.032 115.700 0.141 0.000 2.365 129 S HA -0.202 4.268 4.470 0.000 0.000 0.225 129 S C 1.859 176.598 174.600 0.232 0.000 1.039 129 S CA 1.693 59.985 58.200 0.154 0.000 1.033 129 S CB -0.767 62.494 63.200 0.102 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.399 122.760 121.223 0.230 0.000 1.956 130 L HA -0.164 4.176 4.340 0.000 0.000 0.216 130 L C 2.475 179.423 176.870 0.131 0.000 1.073 130 L CA 1.187 56.146 54.840 0.199 0.000 0.762 130 L CB -0.855 41.390 42.059 0.311 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.526 120.191 120.570 0.245 0.000 2.091 131 I HA -0.437 3.733 4.170 0.000 0.000 0.240 131 I C 2.592 178.875 176.117 0.277 0.000 1.046 131 I CA 2.299 63.760 61.300 0.269 0.000 1.306 131 I CB -1.340 36.824 38.000 0.273 0.000 1.018 131 I HN 0.344 nan 8.210 nan 0.000 0.404 132 Y N 1.786 122.178 120.300 0.152 0.000 2.165 132 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 132 Y C 2.643 178.634 175.900 0.152 0.000 1.155 132 Y CA 2.146 60.348 58.100 0.170 0.000 1.164 132 Y CB -0.224 38.306 38.460 0.117 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.542 124.600 122.820 0.396 0.000 1.865 133 A HA -0.246 4.075 4.320 0.000 0.000 0.217 133 A C 2.260 179.843 177.584 -0.001 0.000 1.191 133 A CA 2.205 54.382 52.037 0.234 0.000 0.623 133 A CB -0.707 18.430 19.000 0.228 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.393 118.068 120.500 -0.065 0.000 2.115 134 R HA 0.033 4.373 4.340 0.000 0.000 0.226 134 R C 1.953 178.260 176.300 0.012 0.000 1.100 134 R CA 1.317 57.310 56.100 -0.178 0.000 0.980 134 R CB -0.567 29.425 30.300 -0.514 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.310 123.246 119.950 -0.022 0.000 2.206 135 F HA -0.034 4.494 4.527 0.000 0.000 0.298 135 F C 1.083 176.783 175.800 -0.166 0.000 1.090 135 F CA 1.233 59.245 58.000 0.020 0.000 1.323 135 F CB 0.044 39.057 39.000 0.021 0.000 1.028 135 F HN -0.058 nan 8.300 nan 0.000 0.492 136 T N 0.271 114.650 114.554 -0.293 0.000 4.058 136 T HA 0.338 4.688 4.350 0.000 0.000 0.252 136 T C -0.055 174.445 174.700 -0.334 0.000 1.264 136 T CA -0.496 61.350 62.100 -0.424 0.000 1.094 136 T CB -0.866 67.595 68.868 -0.677 0.000 1.316 136 T HN 0.122 nan 8.240 nan 0.000 0.872 137 R N 2.121 122.406 120.500 -0.358 0.000 2.337 137 R HA 0.483 4.823 4.340 0.000 0.000 0.319 137 R C -2.663 173.357 176.300 -0.467 0.000 0.954 137 R CA -1.672 54.233 56.100 -0.324 0.000 0.840 137 R CB 0.963 31.121 30.300 -0.236 0.000 1.164 137 R HN 0.332 nan 8.270 nan 0.000 0.472 138 P HA 0.224 nan 4.420 nan 0.000 0.276 138 P C -0.751 176.196 177.300 -0.589 0.000 1.261 138 P CA -0.520 61.932 63.100 -1.081 0.000 0.800 138 P CB 0.914 31.825 31.700 -1.315 0.000 1.066 139 T N -2.765 111.497 114.554 -0.487 0.000 2.937 139 T HA 0.676 5.026 4.350 0.000 0.000 0.297 139 T C -0.307 174.410 174.700 0.028 0.000 0.991 139 T CA -0.930 61.064 62.100 -0.176 0.000 0.990 139 T CB 1.063 69.851 68.868 -0.133 0.000 0.991 139 T HN 0.478 nan 8.240 nan 0.000 0.440 140 A N 2.046 124.939 122.820 0.122 0.000 2.566 140 A HA 0.487 4.807 4.320 0.000 0.000 0.245 140 A C 1.450 179.135 177.584 0.169 0.000 1.056 140 A CA 0.108 52.315 52.037 0.283 0.000 0.757 140 A CB -0.421 18.769 19.000 0.316 0.000 0.979 140 A HN 1.380 nan 8.150 nan 0.000 0.508 141 G N 2.217 111.144 108.800 0.211 0.000 3.318 141 G HA2 0.364 4.324 3.960 0.000 0.000 0.230 141 G HA3 0.364 4.324 3.960 0.000 0.000 0.230 141 G C 0.154 175.037 174.900 -0.027 0.000 1.317 141 G CA 0.015 45.164 45.100 0.083 0.000 1.197 141 G HN 0.629 nan 8.290 nan 0.000 0.514 142 V N 0.736 120.609 119.914 -0.068 0.000 2.465 142 V HA 0.419 4.539 4.120 0.000 0.000 0.279 142 V C -0.051 175.901 176.094 -0.237 0.000 1.045 142 V CA -0.896 61.256 62.300 -0.246 0.000 0.938 142 V CB 1.601 33.123 31.823 -0.502 0.000 0.986 142 V HN 0.243 nan 8.190 nan 0.000 0.467 143 L N 5.476 126.507 121.223 -0.320 0.000 2.322 143 L HA 0.676 5.016 4.340 0.000 0.000 0.281 143 L C -0.975 175.775 176.870 -0.201 0.000 1.014 143 L CA 0.115 54.843 54.840 -0.186 0.000 0.815 143 L CB 1.235 43.142 42.059 -0.253 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.491 122.442 119.950 0.001 0.000 2.420 144 F HA 0.441 4.969 4.527 0.000 0.000 0.342 144 F C 0.791 176.717 175.800 0.209 0.000 1.113 144 F CA -0.535 57.456 58.000 -0.015 0.000 1.059 144 F CB 1.445 40.148 39.000 -0.495 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.590 116.456 115.700 0.276 0.000 2.626 145 S HA -0.054 4.417 4.470 0.000 0.000 0.303 145 S C 1.219 176.094 174.600 0.459 0.000 1.256 145 S CA -0.108 58.125 58.200 0.054 0.000 1.069 145 S CB 0.546 63.531 63.200 -0.359 0.000 0.807 145 S HN 0.813 nan 8.310 nan 0.000 0.500 146 S N 2.667 118.742 115.700 0.626 0.000 2.440 146 S HA -0.048 4.422 4.470 0.000 0.000 0.238 146 S C 0.743 175.604 174.600 0.436 0.000 1.010 146 S CA 0.331 58.796 58.200 0.442 0.000 0.972 146 S CB -0.329 62.946 63.200 0.125 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.127 120.526 120.500 0.256 0.000 2.867 147 R HA 0.640 4.980 4.340 0.000 0.000 0.268 147 R C -0.446 175.691 176.300 -0.271 0.000 1.014 147 R CA -0.651 55.423 56.100 -0.044 0.000 0.946 147 R CB 1.351 31.605 30.300 -0.075 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.614 119.890 119.600 -0.540 0.000 2.706 148 M HA 0.624 5.104 4.480 0.000 0.000 0.304 148 M C 0.014 176.026 176.300 -0.480 0.000 1.217 148 M CA -1.242 53.763 55.300 -0.492 0.000 0.922 148 M CB 1.976 34.165 32.600 -0.685 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.582 119.052 119.914 -0.466 0.000 2.971 149 V HA 0.666 4.786 4.120 0.000 0.000 0.309 149 V C -1.444 174.362 176.094 -0.480 0.000 1.130 149 V CA -0.773 61.214 62.300 -0.522 0.000 0.964 149 V CB 2.266 33.726 31.823 -0.606 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.389 124.632 120.570 -0.545 0.000 2.362 150 I HA 0.789 4.959 4.170 0.000 0.000 0.289 150 I C 0.030 175.987 176.117 -0.267 0.000 0.994 150 I CA -0.051 60.974 61.300 -0.459 0.000 1.158 150 I CB 1.691 39.229 38.000 -0.770 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.576 119.178 115.700 -0.163 0.000 2.587 151 S HA 0.399 4.869 4.470 0.000 0.000 0.269 151 S C -1.563 173.065 174.600 0.045 0.000 1.154 151 S CA -1.045 57.094 58.200 -0.103 0.000 0.824 151 S CB 1.992 65.015 63.200 -0.295 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.257 121.729 120.400 0.119 0.000 2.317 152 D HA 0.552 5.192 4.640 0.000 0.000 0.252 152 D C -0.905 175.535 176.300 0.232 0.000 1.174 152 D CA 0.416 54.502 54.000 0.144 0.000 0.866 152 D CB 0.452 41.317 40.800 0.108 0.000 1.127 152 D HN 0.464 nan 8.370 nan 0.000 0.467 153 F N 0.987 120.965 119.950 0.048 0.000 2.551 153 F HA 0.276 4.804 4.527 0.000 0.000 0.316 153 F C 0.546 176.362 175.800 0.027 0.000 1.089 153 F CA -0.973 57.056 58.000 0.049 0.000 0.915 153 F CB 1.462 40.496 39.000 0.056 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.916 123.669 120.200 -0.745 0.000 2.162 154 E HA -0.203 4.148 4.350 0.000 0.000 0.209 154 E C 0.940 177.453 176.600 -0.144 0.000 1.328 154 E CA 1.398 57.508 56.400 -0.484 0.000 0.712 154 E CB -1.205 28.141 29.700 -0.590 0.000 1.107 154 E HN 1.321 nan 8.360 nan 0.000 0.347 155 G N -2.088 106.662 108.800 -0.083 0.000 2.143 155 G HA2 -0.264 3.697 3.960 0.000 0.000 0.248 155 G HA3 -0.264 3.697 3.960 0.000 0.000 0.248 155 G C 0.106 175.011 174.900 0.008 0.000 0.991 155 G CA 0.835 45.918 45.100 -0.028 0.000 0.689 155 G HN 0.867 nan 8.290 nan 0.000 0.522 156 K N -0.521 119.902 120.400 0.039 0.000 2.527 156 K HA 0.862 5.183 4.320 0.000 0.000 0.260 156 K C -3.228 173.413 176.600 0.069 0.000 0.937 156 K CA -1.215 55.098 56.287 0.044 0.000 0.826 156 K CB 1.645 34.157 32.500 0.019 0.000 1.359 156 K HN 0.063 nan 8.250 nan 0.000 0.434 157 P HA 0.306 nan 4.420 nan 0.000 0.268 157 P C -0.657 176.661 177.300 0.030 0.000 1.204 157 P CA 0.125 63.257 63.100 0.054 0.000 0.768 157 P CB 0.931 32.664 31.700 0.056 0.000 0.842 158 T N 3.217 117.782 114.554 0.018 0.000 2.881 158 T HA 0.379 4.729 4.350 0.000 0.000 0.290 158 T C -0.587 174.064 174.700 -0.082 0.000 1.000 158 T CA -0.542 61.544 62.100 -0.023 0.000 0.978 158 T CB 0.882 69.752 68.868 0.003 0.000 0.997 158 T HN 0.131 nan 8.240 nan 0.000 0.443 159 L N 5.345 126.521 121.223 -0.079 0.000 2.367 159 L HA 0.656 4.996 4.340 0.000 0.000 0.275 159 L C -0.341 176.463 176.870 -0.110 0.000 1.129 159 L CA 0.304 55.049 54.840 -0.159 0.000 0.839 159 L CB -0.062 41.911 42.059 -0.144 0.000 1.133 159 L HN 0.696 nan 8.230 nan 0.000 0.453 160 M N 4.725 124.247 119.600 -0.131 0.000 2.618 160 M HA 0.732 5.212 4.480 0.000 0.000 0.281 160 M C -1.124 175.184 176.300 0.012 0.000 1.267 160 M CA -0.874 54.395 55.300 -0.051 0.000 0.845 160 M CB 2.317 34.917 32.600 -0.001 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.457 120.038 119.600 -0.032 0.000 2.843 161 M HA 0.852 5.332 4.480 0.000 0.000 0.273 161 M C -1.399 174.694 176.300 -0.345 0.000 1.286 161 M CA -0.618 54.636 55.300 -0.078 0.000 0.807 161 M CB 2.025 34.617 32.600 -0.013 0.000 1.684 161 M HN 0.746 nan 8.290 nan 0.000 0.458 162 R N 0.075 120.274 120.500 -0.501 0.000 2.668 162 R HA 0.889 5.230 4.340 0.000 0.000 0.272 162 R C -2.002 174.244 176.300 -0.091 0.000 1.019 162 R CA -0.920 54.935 56.100 -0.407 0.000 0.894 162 R CB 1.267 31.205 30.300 -0.604 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.509 122.696 121.223 -0.060 0.000 2.325 163 L HA 0.816 5.156 4.340 0.000 0.000 0.278 163 L C -0.282 176.645 176.870 0.095 0.000 1.023 163 L CA -0.949 53.826 54.840 -0.109 0.000 0.811 163 L CB 2.039 43.816 42.059 -0.470 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.913 124.585 122.820 -0.246 0.000 2.343 164 A HA 0.516 4.837 4.320 0.000 0.000 0.316 164 A C -0.758 176.661 177.584 -0.276 0.000 1.104 164 A CA -0.633 51.189 52.037 -0.359 0.000 0.768 164 A CB 1.143 19.519 19.000 -1.041 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.296 120.817 118.700 -0.298 0.000 2.475 165 N HA 0.146 4.886 4.740 0.000 0.000 0.267 165 N C 0.257 175.597 175.510 -0.283 0.000 1.169 165 N CA -0.139 52.682 53.050 -0.383 0.000 0.947 165 N CB 0.535 38.582 38.487 -0.732 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.283 123.393 121.223 -0.188 0.000 2.592 166 L HA 0.206 4.547 4.340 0.000 0.000 0.227 166 L C 0.636 177.445 176.870 -0.102 0.000 1.127 166 L CA 0.267 55.017 54.840 -0.150 0.000 0.884 166 L CB 0.023 42.016 42.059 -0.109 0.000 1.065 166 L HN 0.412 nan 8.230 nan 0.000 0.457 167 R N -1.266 119.181 120.500 -0.088 0.000 2.888 167 R HA 0.339 4.679 4.340 0.000 0.000 0.266 167 R C 0.616 176.863 176.300 -0.088 0.000 1.020 167 R CA -0.860 55.206 56.100 -0.057 0.000 0.963 167 R CB 1.490 31.797 30.300 0.012 0.000 1.197 167 R HN -0.202 nan 8.270 nan 0.000 0.481 168 I N 0.237 120.763 120.570 -0.074 0.000 2.394 168 I HA -0.086 4.084 4.170 0.000 0.000 0.251 168 I C 0.328 176.392 176.117 -0.089 0.000 1.136 168 I CA 0.990 62.241 61.300 -0.082 0.000 1.425 168 I CB -0.625 37.337 38.000 -0.063 0.000 1.079 168 I HN 0.469 nan 8.210 nan 0.000 0.425 169 E N 1.841 122.004 120.200 -0.062 0.000 2.422 169 E HA 0.154 4.504 4.350 0.000 0.000 0.260 169 E C -0.030 176.459 176.600 -0.186 0.000 1.108 169 E CA 0.113 56.474 56.400 -0.065 0.000 0.943 169 E CB 0.150 29.876 29.700 0.043 0.000 0.961 169 E HN 0.324 nan 8.360 nan 0.000 0.443 170 Q N 1.116 120.798 119.800 -0.198 0.000 2.257 170 Q HA 0.553 4.894 4.340 0.000 0.000 0.262 170 Q C -0.287 175.560 176.000 -0.255 0.000 0.997 170 Q CA -0.675 54.993 55.803 -0.225 0.000 0.873 170 Q CB 1.770 30.434 28.738 -0.122 0.000 1.312 170 Q HN 0.438 nan 8.270 nan 0.000 0.450 171 I N 2.696 123.173 120.570 -0.154 0.000 2.378 171 I HA 0.391 4.562 4.170 0.000 0.000 0.291 171 I C -0.064 176.141 176.117 0.147 0.000 0.992 171 I CA -0.995 60.318 61.300 0.021 0.000 1.154 171 I CB 1.151 39.305 38.000 0.256 0.000 1.315 171 I HN 0.557 nan 8.210 nan 0.000 0.448 172 I N 2.791 123.456 120.570 0.160 0.000 2.437 172 I HA 0.376 4.546 4.170 0.000 0.000 0.298 172 I C 0.475 176.660 176.117 0.113 0.000 0.984 172 I CA -0.497 60.876 61.300 0.121 0.000 1.214 172 I CB 1.491 39.545 38.000 0.090 0.000 1.365 172 I HN 0.852 nan 8.210 nan 0.000 0.469 173 E N 2.606 122.842 120.200 0.060 0.000 2.199 173 E HA -0.268 4.082 4.350 0.000 0.000 0.208 173 E C -0.477 176.151 176.600 0.047 0.000 1.310 173 E CA 0.454 56.876 56.400 0.037 0.000 0.709 173 E CB -1.798 27.918 29.700 0.026 0.000 1.127 173 E HN 0.954 nan 8.360 nan 0.000 0.354 174 A N 1.957 124.824 122.820 0.079 0.000 2.371 174 A HA 0.504 4.824 4.320 0.000 0.000 0.257 174 A C 0.136 177.758 177.584 0.064 0.000 1.089 174 A CA 0.414 52.480 52.037 0.048 0.000 0.794 174 A CB 0.618 19.818 19.000 0.333 0.000 1.029 174 A HN 0.635 nan 8.150 nan 0.000 0.488 175 D N -1.040 119.317 120.400 -0.071 0.000 2.599 175 D HA 0.531 5.171 4.640 0.000 0.000 0.252 175 D C -1.354 174.896 176.300 -0.082 0.000 1.232 175 D CA -0.532 53.520 54.000 0.086 0.000 0.819 175 D CB 1.398 42.215 40.800 0.028 0.000 1.401 175 D HN 0.678 nan 8.370 nan 0.000 0.429 176 V N 0.037 119.893 119.914 -0.096 0.000 2.925 176 V HA 0.500 4.620 4.120 0.000 0.000 0.311 176 V C -1.636 174.323 176.094 -0.225 0.000 1.104 176 V CA -0.446 61.772 62.300 -0.136 0.000 0.954 176 V CB 2.072 33.715 31.823 -0.299 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.533 124.623 119.070 0.033 0.000 2.489 177 H HA 0.484 5.040 4.556 0.000 0.000 0.343 177 H C -1.249 174.121 175.328 0.069 0.000 1.086 177 H CA -0.614 55.466 56.048 0.054 0.000 1.198 177 H CB 2.237 32.039 29.762 0.066 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.853 126.176 121.223 0.166 0.000 2.301 178 L HA 0.259 4.600 4.340 0.000 0.000 0.278 178 L C -0.959 176.001 176.870 0.150 0.000 1.022 178 L CA -0.630 54.298 54.840 0.146 0.000 0.854 178 L CB 0.704 42.813 42.059 0.083 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.871 125.878 119.914 0.154 0.000 2.384 179 V HA 0.354 4.474 4.120 0.000 0.000 0.287 179 V C -0.131 175.964 176.094 0.001 0.000 1.020 179 V CA -0.829 61.532 62.300 0.101 0.000 0.850 179 V CB 1.668 33.559 31.823 0.113 0.000 0.987 179 V HN 0.626 nan 8.190 nan 0.000 0.436 180 L N 7.700 128.896 121.223 -0.046 0.000 2.319 180 L HA 0.583 4.923 4.340 0.000 0.000 0.280 180 L C -0.385 176.295 176.870 -0.316 0.000 1.099 180 L CA 0.586 55.233 54.840 -0.321 0.000 0.828 180 L CB 1.165 43.090 42.059 -0.223 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.540 126.167 119.914 -0.477 0.000 2.448 181 V HA 0.765 4.886 4.120 0.000 0.000 0.295 181 V C -0.108 175.799 176.094 -0.312 0.000 1.025 181 V CA -0.571 61.449 62.300 -0.467 0.000 0.859 181 V CB 1.395 32.789 31.823 -0.715 0.000 0.988 181 V HN 1.010 nan 8.190 nan 0.000 0.431 182 R N 2.087 122.483 120.500 -0.173 0.000 2.716 182 R HA 0.671 5.011 4.340 0.000 0.000 0.271 182 R C -1.142 175.104 176.300 -0.091 0.000 1.028 182 R CA -0.721 55.310 56.100 -0.114 0.000 0.883 182 R CB 1.534 31.770 30.300 -0.106 0.000 1.250 182 R HN 0.437 nan 8.270 nan 0.000 0.465 183 S N 0.528 116.169 115.700 -0.098 0.000 2.565 183 S HA 0.290 4.760 4.470 0.000 0.000 0.274 183 S C -0.658 173.801 174.600 -0.235 0.000 1.309 183 S CA -0.679 57.424 58.200 -0.163 0.000 1.043 183 S CB 0.825 63.958 63.200 -0.113 0.000 0.939 183 S HN 0.492 nan 8.310 nan 0.000 0.504 184 E N 0.934 120.847 120.200 -0.479 0.000 2.433 184 E HA 0.492 4.842 4.350 0.000 0.000 0.273 184 E C -1.188 175.106 176.600 -0.510 0.000 0.950 184 E CA -0.915 55.187 56.400 -0.497 0.000 0.796 184 E CB 1.286 30.645 29.700 -0.568 0.000 1.330 184 E HN 0.269 nan 8.360 nan 0.000 0.455 185 I N 1.460 121.887 120.570 -0.238 0.000 2.406 185 I HA 0.186 4.356 4.170 0.000 0.000 0.290 185 I C 0.465 176.620 176.117 0.064 0.000 0.999 185 I CA -0.462 60.794 61.300 -0.073 0.000 1.124 185 I CB 1.302 39.288 38.000 -0.023 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.308 120.145 115.700 0.228 0.000 2.593 186 S HA 0.106 4.576 4.470 0.000 0.000 0.269 186 S C 1.238 175.914 174.600 0.127 0.000 1.334 186 S CA 0.012 58.361 58.200 0.248 0.000 1.015 186 S CB 0.798 64.159 63.200 0.267 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.282 121.142 119.800 0.100 0.000 2.112 187 Q HA -0.190 4.151 4.340 0.000 0.000 0.206 187 Q C 1.511 177.545 176.000 0.057 0.000 0.987 187 Q CA 2.053 57.896 55.803 0.066 0.000 0.858 187 Q CB -0.258 28.512 28.738 0.054 0.000 0.905 187 Q HN 0.728 nan 8.270 nan 0.000 0.420 188 E N -0.340 119.896 120.200 0.060 0.000 2.463 188 E HA -0.022 4.328 4.350 0.000 0.000 0.201 188 E C 0.844 177.478 176.600 0.056 0.000 1.045 188 E CA 0.726 57.155 56.400 0.049 0.000 0.872 188 E CB -0.263 29.462 29.700 0.040 0.000 0.797 188 E HN 0.518 nan 8.360 nan 0.000 0.538 189 G N -0.733 108.110 108.800 0.073 0.000 2.198 189 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 189 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 189 G C 0.259 175.212 174.900 0.088 0.000 1.042 189 G CA 0.320 45.461 45.100 0.069 0.000 0.791 189 G HN 0.455 nan 8.290 nan 0.000 0.502 190 M N -0.436 119.248 119.600 0.140 0.000 2.162 190 M HA 0.758 5.238 4.480 0.000 0.000 0.356 190 M C 0.641 177.095 176.300 0.258 0.000 1.303 190 M CA -0.108 55.304 55.300 0.187 0.000 1.116 190 M CB 1.341 34.057 32.600 0.192 0.000 1.632 190 M HN 1.339 nan 8.290 nan 0.000 0.469 191 V N 7.707 127.715 119.914 0.156 0.000 2.288 191 V HA 0.716 4.836 4.120 0.000 0.000 0.266 191 V C -0.672 175.470 176.094 0.080 0.000 1.048 191 V CA -0.508 61.819 62.300 0.045 0.000 0.842 191 V CB -0.943 30.877 31.823 -0.005 0.000 1.064 191 V HN 0.986 nan 8.190 nan 0.000 0.472 192 F N 5.192 125.151 119.950 0.016 0.000 2.613 192 F HA 0.787 5.314 4.527 0.000 0.000 0.342 192 F C -0.001 175.817 175.800 0.029 0.000 1.066 192 F CA -1.461 56.550 58.000 0.018 0.000 1.002 192 F CB 0.980 39.992 39.000 0.020 0.000 1.319 192 F HN 0.054 nan 8.300 nan 0.000 0.495 193 R N 2.127 122.775 120.500 0.246 0.000 2.221 193 R HA 0.397 4.737 4.340 0.000 0.000 0.327 193 R C -0.743 175.804 176.300 0.410 0.000 1.033 193 R CA -0.485 55.720 56.100 0.175 0.000 0.887 193 R CB 1.342 31.733 30.300 0.152 0.000 1.057 193 R HN 0.811 nan 8.270 nan 0.000 0.455 194 R N 2.785 123.465 120.500 0.299 0.000 2.711 194 R HA 0.435 4.775 4.340 0.000 0.000 0.284 194 R C -0.866 175.646 176.300 0.352 0.000 0.968 194 R CA -0.517 55.835 56.100 0.421 0.000 0.924 194 R CB 1.171 31.714 30.300 0.406 0.000 1.162 194 R HN 0.394 nan 8.270 nan 0.000 0.465 195 F N 2.202 122.115 119.950 -0.061 0.000 2.415 195 F HA 0.323 4.850 4.527 0.000 0.000 0.348 195 F C -0.086 175.606 175.800 -0.180 0.000 1.119 195 F CA -0.825 57.135 58.000 -0.066 0.000 1.069 195 F CB 1.495 40.465 39.000 -0.050 0.000 1.124 195 F HN 0.486 nan 8.300 nan 0.000 0.472 196 H N 1.095 120.239 119.070 0.124 0.000 2.539 196 H HA 0.261 4.817 4.556 0.000 0.000 0.332 196 H C -1.158 174.220 175.328 0.083 0.000 1.031 196 H CA -0.955 55.151 56.048 0.097 0.000 1.206 196 H CB 1.005 30.801 29.762 0.056 0.000 1.446 196 H HN 0.467 nan 8.280 nan 0.000 0.496 197 D N 3.000 123.519 120.400 0.197 0.000 2.351 197 D HA 0.168 4.808 4.640 0.000 0.000 0.251 197 D C -0.223 176.166 176.300 0.149 0.000 1.137 197 D CA -0.166 53.938 54.000 0.173 0.000 0.879 197 D CB 0.940 41.846 40.800 0.178 0.000 1.181 197 D HN 0.316 nan 8.370 nan 0.000 0.448 198 L N 2.477 123.747 121.223 0.080 0.000 2.272 198 L HA 0.298 4.638 4.340 0.000 0.000 0.289 198 L C 0.299 177.269 176.870 0.166 0.000 1.032 198 L CA -0.842 53.975 54.840 -0.038 0.000 0.810 198 L CB 1.121 42.868 42.059 -0.520 0.000 1.205 198 L HN 0.274 nan 8.230 nan 0.000 0.422 199 T N 4.695 119.441 114.554 0.319 0.000 2.871 199 T HA 0.216 4.566 4.350 0.000 0.000 0.296 199 T C 0.206 175.082 174.700 0.293 0.000 0.998 199 T CA 0.035 62.290 62.100 0.259 0.000 1.162 199 T CB 0.060 69.054 68.868 0.209 0.000 0.947 199 T HN 0.280 nan 8.240 nan 0.000 0.536 200 L N 3.260 124.585 121.223 0.169 0.000 2.322 200 L HA 0.332 4.672 4.340 0.000 0.000 0.279 200 L C 2.214 179.144 176.870 0.101 0.000 1.036 200 L CA -0.864 54.054 54.840 0.130 0.000 0.807 200 L CB 1.367 43.474 42.059 0.080 0.000 1.226 200 L HN 0.817 nan 8.230 nan 0.000 0.433 201 T N -0.272 114.329 114.554 0.077 0.000 2.788 201 T HA -0.123 4.228 4.350 0.000 0.000 0.268 201 T C 0.948 175.710 174.700 0.103 0.000 1.044 201 T CA 0.982 63.126 62.100 0.074 0.000 1.139 201 T CB 0.047 68.946 68.868 0.052 0.000 0.867 201 T HN 0.517 nan 8.240 nan 0.000 0.454 202 R N 0.017 120.608 120.500 0.152 0.000 2.502 202 R HA 0.487 4.827 4.340 0.000 0.000 0.300 202 R C 0.167 176.665 176.300 0.330 0.000 0.984 202 R CA 0.008 56.243 56.100 0.224 0.000 0.882 202 R CB 1.848 32.302 30.300 0.256 0.000 1.180 202 R HN 0.208 nan 8.270 nan 0.000 0.444 203 S N 2.402 118.249 115.700 0.246 0.000 2.554 203 S HA 0.270 4.740 4.470 0.000 0.000 0.227 203 S C 0.298 175.067 174.600 0.281 0.000 1.050 203 S CA -0.057 58.266 58.200 0.205 0.000 0.927 203 S CB 0.480 63.706 63.200 0.043 0.000 0.859 203 S HN 0.373 nan 8.310 nan 0.000 0.494 204 R N 1.914 122.526 120.500 0.186 0.000 2.532 204 R HA 0.533 4.873 4.340 0.000 0.000 0.295 204 R C -1.179 175.043 176.300 -0.129 0.000 0.968 204 R CA -0.152 56.000 56.100 0.085 0.000 0.916 204 R CB 1.524 31.835 30.300 0.019 0.000 1.124 204 R HN 0.272 nan 8.270 nan 0.000 0.463 205 S N 3.985 119.526 115.700 -0.264 0.000 2.746 205 S HA 0.376 4.846 4.470 0.000 0.000 0.273 205 S C -2.126 172.369 174.600 -0.176 0.000 1.172 205 S CA -1.405 56.519 58.200 -0.459 0.000 1.116 205 S CB 1.383 63.944 63.200 -1.066 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.130 nan 4.420 nan 0.000 0.220 206 P C -0.094 177.197 177.300 -0.015 0.000 1.148 206 P CA 0.959 64.032 63.100 -0.044 0.000 0.803 206 P CB 0.108 31.782 31.700 -0.044 0.000 0.782 207 I N -1.284 119.267 120.570 -0.032 0.000 2.623 207 I HA 0.192 4.363 4.170 0.000 0.000 0.275 207 I C -0.649 175.495 176.117 0.045 0.000 1.108 207 I CA -1.021 60.281 61.300 0.004 0.000 1.120 207 I CB 0.762 38.746 38.000 -0.026 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.522 125.438 119.950 -0.056 0.000 2.424 208 F HA 0.365 4.892 4.527 0.000 0.000 0.356 208 F C 0.987 176.773 175.800 -0.023 0.000 1.110 208 F CA -0.258 57.729 58.000 -0.022 0.000 1.161 208 F CB 1.038 40.126 39.000 0.147 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.186 119.632 115.700 -0.424 0.000 2.648 209 S HA 0.256 4.726 4.470 0.000 0.000 0.270 209 S C 0.654 174.968 174.600 -0.477 0.000 1.082 209 S CA -0.013 57.920 58.200 -0.445 0.000 1.116 209 S CB 0.234 63.313 63.200 -0.200 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.027 120.973 121.223 -0.371 0.000 3.383 210 L HA 0.565 4.905 4.340 0.000 0.000 0.169 210 L C 0.493 177.320 176.870 -0.072 0.000 1.161 210 L CA -0.022 54.709 54.840 -0.181 0.000 0.847 210 L CB -0.138 41.962 42.059 0.069 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.130 114.711 115.700 0.237 0.000 2.549 211 S HA 0.587 5.057 4.470 0.000 0.000 0.280 211 S C -2.488 172.466 174.600 0.589 0.000 1.109 211 S CA -0.373 58.052 58.200 0.375 0.000 0.905 211 S CB 1.933 65.245 63.200 0.185 0.000 1.081 211 S HN 0.227 nan 8.310 nan 0.000 0.477 212 W N 3.492 124.956 121.300 0.274 0.000 2.830 212 W HA 0.530 5.190 4.660 0.000 0.000 0.335 212 W C -1.440 175.063 176.519 -0.027 0.000 1.043 212 W CA -0.755 56.643 57.345 0.088 0.000 1.239 212 W CB 1.153 30.536 29.460 -0.129 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.755 120.513 114.554 0.340 0.000 2.753 213 T HA 0.391 4.741 4.350 0.000 0.000 0.297 213 T C -0.136 174.533 174.700 -0.052 0.000 0.981 213 T CA -0.300 61.800 62.100 -0.001 0.000 0.956 213 T CB 0.595 69.455 68.868 -0.014 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.276 125.009 119.914 -0.302 0.000 2.607 214 V HA 0.533 4.653 4.120 0.000 0.000 0.289 214 V C 0.130 176.138 176.094 -0.143 0.000 1.053 214 V CA -0.608 61.506 62.300 -0.310 0.000 0.996 214 V CB 0.925 32.452 31.823 -0.492 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.609 123.163 119.600 -0.077 0.000 2.386 215 M HA 0.425 4.906 4.480 0.000 0.000 0.293 215 M C -1.160 175.159 176.300 0.031 0.000 1.120 215 M CA -0.527 54.735 55.300 -0.064 0.000 0.909 215 M CB 2.296 34.794 32.600 -0.169 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.833 122.870 119.070 -0.056 0.000 2.725 216 H HA 0.468 5.024 4.556 0.000 0.000 0.283 216 H C -2.656 172.669 175.328 -0.005 0.000 1.110 216 H CA -1.717 54.324 56.048 -0.012 0.000 1.289 216 H CB 1.073 30.837 29.762 0.002 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.063 nan 4.420 nan 0.000 0.264 217 P C -0.256 176.739 177.300 -0.508 0.000 1.179 217 P CA 0.541 63.480 63.100 -0.267 0.000 0.763 217 P CB 1.155 32.765 31.700 -0.150 0.000 0.806 218 I N 3.236 123.673 120.570 -0.223 0.000 2.328 218 I HA 0.267 4.437 4.170 0.000 0.000 0.287 218 I C 0.579 176.700 176.117 0.007 0.000 1.012 218 I CA -0.319 60.928 61.300 -0.089 0.000 1.195 218 I CB 1.223 39.266 38.000 0.071 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.442 123.797 120.400 -0.076 0.000 2.867 219 D HA 0.146 4.786 4.640 0.000 0.000 0.308 219 D C 0.867 176.743 176.300 -0.706 0.000 1.202 219 D CA -0.545 53.261 54.000 -0.323 0.000 1.035 219 D CB 0.277 40.764 40.800 -0.522 0.000 1.427 219 D HN 0.507 nan 8.370 nan 0.000 0.570 220 H N -1.328 117.223 119.070 -0.866 0.000 2.541 220 H HA -0.038 4.518 4.556 0.000 0.000 0.289 220 H C 0.542 175.653 175.328 -0.362 0.000 1.054 220 H CA 1.190 56.636 56.048 -1.003 0.000 1.250 220 H CB -0.453 28.907 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.245 119.222 119.070 -0.155 0.000 2.595 221 H HA 0.129 4.685 4.556 0.000 0.000 0.265 221 H C 0.783 176.152 175.328 0.068 0.000 0.953 221 H CA -0.088 55.962 56.048 0.003 0.000 1.197 221 H CB 0.681 30.464 29.762 0.034 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.755 117.566 115.700 0.185 0.000 2.510 222 S HA 0.026 4.496 4.470 0.000 0.000 0.279 222 S C -1.688 173.063 174.600 0.252 0.000 1.284 222 S CA -1.457 56.929 58.200 0.309 0.000 1.059 222 S CB 0.722 64.144 63.200 0.370 0.000 0.901 222 S HN 0.099 nan 8.310 nan 0.000 0.491 223 P HA 0.003 nan 4.420 nan 0.000 0.231 223 P C 0.589 177.917 177.300 0.045 0.000 1.158 223 P CA 0.780 63.862 63.100 -0.030 0.000 0.763 223 P CB -0.224 31.246 31.700 -0.383 0.000 0.805 224 I N -6.896 113.783 120.570 0.181 0.000 3.877 224 I HA 0.265 4.436 4.170 0.000 0.000 0.332 224 I C 0.024 176.284 176.117 0.238 0.000 1.525 224 I CA -1.011 60.411 61.300 0.203 0.000 1.146 224 I CB -0.577 37.571 38.000 0.247 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.223 123.593 120.300 0.116 0.000 2.610 225 Y HA 0.375 4.925 4.550 0.000 0.000 0.332 225 Y C 1.502 177.457 175.900 0.092 0.000 1.201 225 Y CA 0.661 58.820 58.100 0.098 0.000 1.465 225 Y CB 0.590 39.104 38.460 0.091 0.000 1.283 225 Y HN 0.480 nan 8.280 nan 0.000 0.563 226 G N 4.417 112.820 108.800 -0.661 0.000 2.395 226 G HA2 -0.319 3.642 3.960 0.000 0.000 0.300 226 G HA3 -0.319 3.642 3.960 0.000 0.000 0.300 226 G C -0.299 174.510 174.900 -0.152 0.000 0.998 226 G CA 0.603 45.413 45.100 -0.484 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.041 120.231 120.200 -0.016 0.000 2.187 227 E HA 0.662 5.012 4.350 0.000 0.000 0.268 227 E C 0.936 177.583 176.600 0.077 0.000 0.896 227 E CA -0.029 56.408 56.400 0.061 0.000 0.766 227 E CB 1.113 30.904 29.700 0.153 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.575 115.092 114.554 -0.062 0.000 2.867 228 T HA 0.177 4.527 4.350 0.000 0.000 0.286 228 T C 0.923 175.463 174.700 -0.266 0.000 1.022 228 T CA -0.425 61.490 62.100 -0.309 0.000 0.933 228 T CB 0.543 69.222 68.868 -0.315 0.000 1.280 228 T HN 0.426 nan 8.240 nan 0.000 0.566 229 D N 0.483 120.538 120.400 -0.576 0.000 2.084 229 D HA -0.099 4.541 4.640 0.000 0.000 0.196 229 D C 2.593 178.847 176.300 -0.076 0.000 0.985 229 D CA 2.039 55.895 54.000 -0.240 0.000 0.826 229 D CB -0.753 39.794 40.800 -0.421 0.000 0.978 229 D HN 0.815 nan 8.370 nan 0.000 0.456 230 E N -0.002 120.117 120.200 -0.136 0.000 2.065 230 E HA -0.274 4.076 4.350 0.000 0.000 0.201 230 E C 2.084 178.664 176.600 -0.033 0.000 1.016 230 E CA 2.940 59.294 56.400 -0.077 0.000 0.818 230 E CB -1.987 27.658 29.700 -0.092 0.000 0.749 230 E HN 0.634 nan 8.360 nan 0.000 0.453 231 T N -0.796 113.741 114.554 -0.028 0.000 2.833 231 T HA -0.024 4.326 4.350 0.000 0.000 0.269 231 T C 2.174 176.898 174.700 0.039 0.000 1.054 231 T CA 1.329 63.431 62.100 0.004 0.000 1.135 231 T CB -0.269 68.603 68.868 0.007 0.000 0.869 231 T HN 0.355 nan 8.240 nan 0.000 0.466 232 L N 0.263 121.536 121.223 0.085 0.000 2.023 232 L HA 0.025 4.365 4.340 0.000 0.000 0.205 232 L C 3.321 180.228 176.870 0.062 0.000 1.073 232 L CA 1.275 56.188 54.840 0.122 0.000 0.745 232 L CB -0.411 41.801 42.059 0.255 0.000 0.900 232 L HN 0.175 nan 8.230 nan 0.000 0.435 233 R N -0.002 120.523 120.500 0.041 0.000 2.117 233 R HA -0.197 4.143 4.340 0.000 0.000 0.243 233 R C 1.949 178.240 176.300 -0.015 0.000 1.143 233 R CA 1.600 57.691 56.100 -0.015 0.000 0.968 233 R CB -0.593 29.694 30.300 -0.021 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.302 119.004 118.700 0.003 0.000 2.309 234 N HA -0.087 4.653 4.740 0.000 0.000 0.182 234 N C 1.242 176.765 175.510 0.022 0.000 1.018 234 N CA 1.519 54.575 53.050 0.009 0.000 0.876 234 N CB -0.020 38.467 38.487 0.000 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.633 115.080 115.700 0.022 0.000 2.597 235 S HA 0.032 4.502 4.470 0.000 0.000 0.224 235 S C 0.245 174.888 174.600 0.071 0.000 0.955 235 S CA -0.368 57.842 58.200 0.017 0.000 0.933 235 S CB -0.334 62.859 63.200 -0.012 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.759 121.806 119.070 -0.039 0.000 2.527 236 H HA -0.168 4.388 4.556 0.000 0.000 0.321 236 H C -0.474 174.809 175.328 -0.076 0.000 1.092 236 H CA 0.727 56.750 56.048 -0.042 0.000 1.118 236 H CB -1.686 28.050 29.762 -0.043 0.000 1.536 236 H HN 0.692 nan 8.280 nan 0.000 0.407 237 S N 0.934 116.637 115.700 0.005 0.000 2.480 237 S HA 0.657 5.128 4.470 0.000 0.000 0.286 237 S C 0.180 174.674 174.600 -0.178 0.000 1.180 237 S CA -0.836 57.295 58.200 -0.113 0.000 1.075 237 S CB 2.720 65.818 63.200 -0.169 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.868 120.888 120.200 -0.300 0.000 2.355 238 E HA 0.617 4.967 4.350 0.000 0.000 0.261 238 E C -1.501 174.760 176.600 -0.566 0.000 0.943 238 E CA -0.875 55.385 56.400 -0.233 0.000 0.806 238 E CB 1.166 30.811 29.700 -0.092 0.000 1.286 238 E HN 0.603 nan 8.360 nan 0.000 0.424 239 F N 1.125 121.080 119.950 0.008 0.000 2.507 239 F HA 0.341 4.868 4.527 0.000 0.000 0.328 239 F C -0.810 175.001 175.800 0.018 0.000 1.136 239 F CA -0.919 57.100 58.000 0.031 0.000 0.930 239 F CB 1.258 40.317 39.000 0.098 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.694 125.980 121.223 0.106 0.000 2.307 240 L HA 0.773 5.113 4.340 0.000 0.000 0.284 240 L C -1.079 175.854 176.870 0.104 0.000 1.023 240 L CA -0.800 54.056 54.840 0.027 0.000 0.810 240 L CB 1.583 43.618 42.059 -0.041 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.127 126.088 119.914 0.078 0.000 2.384 241 V HA 0.453 4.573 4.120 0.000 0.000 0.287 241 V C -0.540 175.677 176.094 0.205 0.000 1.020 241 V CA -0.651 61.758 62.300 0.181 0.000 0.850 241 V CB 1.470 33.470 31.823 0.295 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.328 127.703 121.223 0.253 0.000 2.305 242 L HA 0.691 5.031 4.340 0.000 0.000 0.284 242 L C -1.066 176.016 176.870 0.353 0.000 1.013 242 L CA -0.209 54.802 54.840 0.286 0.000 0.819 242 L CB 1.204 43.377 42.059 0.190 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.713 124.830 119.950 0.279 0.000 2.480 243 F HA 0.832 5.359 4.527 0.000 0.000 0.329 243 F C -0.272 175.671 175.800 0.237 0.000 1.091 243 F CA 0.267 58.384 58.000 0.196 0.000 0.972 243 F CB 1.812 40.886 39.000 0.123 0.000 1.150 243 F HN 0.773 nan 8.300 nan 0.000 0.467 244 T N 1.973 115.966 114.554 -0.936 0.000 2.853 244 T HA 0.868 5.218 4.350 0.000 0.000 0.311 244 T C -0.774 173.512 174.700 -0.690 0.000 1.307 244 T CA -0.317 61.476 62.100 -0.512 0.000 1.019 244 T CB 1.292 70.119 68.868 -0.069 0.000 1.264 244 T HN 1.406 nan 8.240 nan 0.000 0.497 245 G N 0.259 108.947 108.800 -0.186 0.000 2.368 245 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 245 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 245 G C -2.062 172.955 174.900 0.195 0.000 1.467 245 G CA -0.914 44.192 45.100 0.010 0.000 0.804 245 G HN 1.185 nan 8.290 nan 0.000 0.535 246 H N 0.313 119.460 119.070 0.127 0.000 2.640 246 H HA 0.510 5.067 4.556 0.000 0.000 0.297 246 H C -0.314 175.124 175.328 0.182 0.000 1.073 246 H CA -0.515 55.627 56.048 0.156 0.000 1.305 246 H CB 0.536 30.362 29.762 0.106 0.000 1.404 246 H HN 0.452 nan 8.280 nan 0.000 0.459 247 H N 4.680 123.687 119.070 -0.105 0.000 2.668 247 H HA 0.037 4.593 4.556 0.000 0.000 0.303 247 H C 0.700 175.979 175.328 -0.081 0.000 1.074 247 H CA 0.296 56.349 56.048 0.007 0.000 1.406 247 H CB 0.732 30.576 29.762 0.138 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.438 123.720 120.200 0.136 0.000 2.085 248 E HA -0.194 4.156 4.350 0.000 0.000 0.194 248 E C 2.036 178.672 176.600 0.061 0.000 0.994 248 E CA 1.222 57.698 56.400 0.127 0.000 0.801 248 E CB 0.196 29.931 29.700 0.057 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.821 123.686 122.820 0.074 0.000 1.896 249 A HA -0.223 4.097 4.320 0.000 0.000 0.220 249 A C 1.824 179.100 177.584 -0.513 0.000 1.206 249 A CA 1.810 53.590 52.037 -0.428 0.000 0.647 249 A CB -0.889 17.463 19.000 -1.080 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.701 118.222 119.950 -0.045 0.000 2.749 250 F HA 0.478 5.005 4.527 0.000 0.000 0.300 250 F C 1.500 177.279 175.800 -0.035 0.000 1.103 250 F CA 0.424 58.378 58.000 -0.077 0.000 1.342 250 F CB 0.073 38.987 39.000 -0.143 0.000 1.098 250 F HN 0.342 nan 8.300 nan 0.000 0.586 251 A N 1.190 124.059 122.820 0.081 0.000 2.745 251 A HA -0.256 4.064 4.320 0.000 0.000 0.296 251 A C 0.229 177.832 177.584 0.032 0.000 1.500 251 A CA 1.321 53.437 52.037 0.131 0.000 0.766 251 A CB -2.070 17.040 19.000 0.182 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.597 119.037 119.800 -0.276 0.000 2.522 252 Q HA 0.372 4.712 4.340 0.000 0.000 0.285 252 Q C -0.852 175.030 176.000 -0.196 0.000 0.982 252 Q CA -0.850 54.888 55.803 -0.109 0.000 0.805 252 Q CB 0.938 29.705 28.738 0.047 0.000 1.457 252 Q HN 0.614 nan 8.270 nan 0.000 0.394 253 N N 0.490 119.195 118.700 0.009 0.000 2.525 253 N HA 0.364 5.104 4.740 0.000 0.000 0.271 253 N C -0.676 174.910 175.510 0.127 0.000 1.194 253 N CA 0.259 53.364 53.050 0.093 0.000 0.964 253 N CB 1.301 39.879 38.487 0.152 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.669 119.365 119.914 0.199 0.000 2.962 254 V HA 0.621 4.741 4.120 0.000 0.000 0.313 254 V C -0.437 175.844 176.094 0.311 0.000 1.099 254 V CA -0.879 61.556 62.300 0.225 0.000 0.971 254 V CB 2.109 34.125 31.823 0.321 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.238 120.440 119.070 0.221 0.000 2.960 255 H HA 0.939 5.496 4.556 0.000 0.000 0.338 255 H C -1.030 174.505 175.328 0.344 0.000 1.261 255 H CA -0.708 55.508 56.048 0.280 0.000 1.136 255 H CB 2.029 31.888 29.762 0.162 0.000 1.875 255 H HN 1.380 nan 8.280 nan 0.000 0.550 256 A N 1.730 124.857 122.820 0.511 0.000 2.540 256 A HA 0.579 4.899 4.320 0.000 0.000 0.297 256 A C -0.961 176.944 177.584 0.535 0.000 1.056 256 A CA -0.963 51.347 52.037 0.455 0.000 0.700 256 A CB 1.812 21.133 19.000 0.535 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.155 121.823 120.500 0.279 0.000 2.854 257 R HA 0.903 5.244 4.340 0.000 0.000 0.271 257 R C -0.887 175.214 176.300 -0.331 0.000 0.996 257 R CA -0.794 55.350 56.100 0.073 0.000 0.961 257 R CB 1.643 31.996 30.300 0.088 0.000 1.182 257 R HN 0.810 nan 8.270 nan 0.000 0.479 258 H N -0.288 118.399 119.070 -0.638 0.000 3.037 258 H HA 0.717 5.273 4.556 0.000 0.000 0.355 258 H C -1.881 173.122 175.328 -0.541 0.000 1.263 258 H CA -0.203 55.340 56.048 -0.843 0.000 1.129 258 H CB 2.473 31.253 29.762 -1.638 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.447 124.675 122.820 -0.987 0.000 2.475 259 A HA 0.648 4.969 4.320 0.000 0.000 0.301 259 A C -1.933 175.211 177.584 -0.734 0.000 1.059 259 A CA -0.510 51.163 52.037 -0.606 0.000 0.710 259 A CB 0.998 19.788 19.000 -0.351 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.690 120.962 120.300 -0.046 0.000 2.499 260 Y HA 0.553 5.104 4.550 0.000 0.000 0.347 260 Y C 0.870 176.826 175.900 0.092 0.000 0.987 260 Y CA -0.498 57.622 58.100 0.033 0.000 1.044 260 Y CB 2.527 41.048 38.460 0.102 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.602 115.236 115.700 0.230 0.000 2.687 261 S HA 0.203 4.674 4.470 0.000 0.000 0.283 261 S C 1.106 175.823 174.600 0.195 0.000 1.170 261 S CA -0.608 57.685 58.200 0.155 0.000 1.008 261 S CB 0.868 64.104 63.200 0.060 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.256 119.655 119.300 0.164 0.000 2.385 262 C HA -0.158 4.302 4.460 0.000 0.000 0.275 262 C C 2.011 177.089 174.990 0.146 0.000 1.199 262 C CA 1.154 60.291 59.018 0.199 0.000 1.782 262 C CB -1.658 26.161 27.740 0.132 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.255 121.711 120.400 0.094 0.000 2.349 263 D HA -0.088 4.553 4.640 0.000 0.000 0.224 263 D C 1.171 177.505 176.300 0.057 0.000 1.029 263 D CA 0.603 54.650 54.000 0.078 0.000 0.879 263 D CB -0.599 40.229 40.800 0.047 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.650 120.880 120.200 0.050 0.000 2.465 264 E HA 0.200 4.551 4.350 0.000 0.000 0.195 264 E C 0.476 176.997 176.600 -0.131 0.000 1.028 264 E CA -0.216 56.192 56.400 0.014 0.000 0.899 264 E CB 0.737 30.513 29.700 0.127 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.223 122.699 120.570 -0.157 0.000 2.301 265 I HA 0.193 4.363 4.170 0.000 0.000 0.292 265 I C 0.166 176.109 176.117 -0.291 0.000 1.046 265 I CA -0.461 60.620 61.300 -0.365 0.000 1.282 265 I CB 0.846 38.541 38.000 -0.510 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.464 126.835 120.570 -0.331 0.000 2.269 266 I HA 0.112 4.282 4.170 0.000 0.000 0.293 266 I C -0.536 175.444 176.117 -0.228 0.000 1.106 266 I CA -0.401 60.778 61.300 -0.203 0.000 1.248 266 I CB 0.131 37.987 38.000 -0.240 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.707 126.899 121.300 -0.180 0.000 2.264 267 W HA 0.328 4.989 4.660 0.001 0.000 0.331 267 W C 1.527 177.927 176.519 -0.197 0.000 1.364 267 W CA 0.950 58.191 57.345 -0.174 0.000 1.253 267 W CB 0.093 29.476 29.460 -0.128 0.000 1.215 267 W HN 0.768 nan 8.180 nan 0.000 0.561 268 G N 1.629 110.407 108.800 -0.037 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 0.703 175.378 174.900 -0.375 0.000 0.987 268 G CA -0.156 44.855 45.100 -0.148 0.000 0.625 268 G HN 1.024 nan 8.290 nan 0.000 0.532 269 G N -0.681 107.900 108.800 -0.364 0.000 2.664 269 G HA2 0.500 4.461 3.960 0.000 0.000 0.242 269 G HA3 0.500 4.461 3.960 0.000 0.000 0.242 269 G C -0.513 173.994 174.900 -0.656 0.000 1.225 269 G CA 0.164 45.013 45.100 -0.418 0.000 0.849 269 G HN 0.695 nan 8.290 nan 0.000 0.581 270 H N -1.001 117.957 119.070 -0.188 0.000 2.782 270 H HA 0.290 4.846 4.556 0.000 0.000 0.347 270 H C -0.790 174.438 175.328 -0.166 0.000 1.038 270 H CA -0.618 55.350 56.048 -0.133 0.000 1.255 270 H CB 1.513 31.266 29.762 -0.016 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.070 122.048 119.950 0.047 0.000 2.578 271 F HA 0.028 4.556 4.527 0.001 0.000 0.376 271 F C 0.810 176.623 175.800 0.021 0.000 1.085 271 F CA -0.041 57.945 58.000 -0.024 0.000 1.260 271 F CB 0.376 39.320 39.000 -0.092 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.547 122.574 119.914 0.188 0.000 3.503 272 V HA -0.084 4.036 4.120 0.000 0.000 0.300 272 V C 0.134 176.299 176.094 0.119 0.000 1.099 272 V CA -0.028 62.348 62.300 0.127 0.000 1.117 272 V CB 1.010 32.888 31.823 0.091 0.000 1.122 272 V HN 0.643 nan 8.190 nan 0.000 0.476 273 D N -0.317 120.137 120.400 0.090 0.000 2.229 273 D HA 0.392 5.032 4.640 0.000 0.000 0.249 273 D C 0.313 176.621 176.300 0.013 0.000 1.027 273 D CA -0.109 53.939 54.000 0.081 0.000 0.923 273 D CB 1.871 42.743 40.800 0.121 0.000 1.174 273 D HN 0.258 nan 8.370 nan 0.000 0.443 274 V N -0.338 119.525 119.914 -0.084 0.000 3.477 274 V HA 0.476 4.596 4.120 0.000 0.000 0.297 274 V C -0.003 175.887 176.094 -0.341 0.000 1.433 274 V CA -0.379 61.787 62.300 -0.225 0.000 1.052 274 V CB -0.960 30.676 31.823 -0.312 0.000 0.895 274 V HN 0.256 nan 8.190 nan 0.000 0.438 275 F N 0.943 120.918 119.950 0.043 0.000 2.427 275 F HA 0.775 5.302 4.527 0.000 0.000 0.346 275 F C 0.587 176.401 175.800 0.024 0.000 1.120 275 F CA -0.346 57.671 58.000 0.028 0.000 1.033 275 F CB 2.156 41.173 39.000 0.028 0.000 1.126 275 F HN -0.092 nan 8.300 nan 0.000 0.462 276 T N 0.908 115.582 114.554 0.200 0.000 2.901 276 T HA 0.499 4.849 4.350 0.000 0.000 0.293 276 T C -0.772 173.982 174.700 0.090 0.000 1.084 276 T CA -0.825 61.340 62.100 0.109 0.000 1.008 276 T CB 1.933 70.841 68.868 0.067 0.000 1.170 276 T HN 0.381 nan 8.240 nan 0.000 0.509 277 T N 2.243 116.833 114.554 0.059 0.000 2.792 277 T HA 0.569 4.919 4.350 0.000 0.000 0.280 277 T C 0.242 174.961 174.700 0.031 0.000 0.990 277 T CA -0.647 61.478 62.100 0.042 0.000 0.960 277 T CB 0.585 69.472 68.868 0.032 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.306 125.545 121.223 0.026 0.000 2.475 278 L HA 0.237 4.578 4.340 0.000 0.000 0.250 278 L C -0.673 176.206 176.870 0.015 0.000 1.224 278 L CA -1.925 52.927 54.840 0.019 0.000 0.821 278 L CB 0.338 42.406 42.059 0.015 0.000 1.141 278 L HN 0.414 nan 8.230 nan 0.000 0.494 279 P HA -0.193 nan 4.420 nan 0.000 0.216 279 P C 0.834 178.138 177.300 0.007 0.000 1.150 279 P CA 1.209 64.314 63.100 0.009 0.000 0.837 279 P CB 0.104 31.809 31.700 0.007 0.000 0.786 280 D N -0.353 120.051 120.400 0.007 0.000 2.263 280 D HA -0.078 4.562 4.640 0.000 0.000 0.208 280 D C 1.480 177.783 176.300 0.005 0.000 0.971 280 D CA 1.570 55.572 54.000 0.005 0.000 0.867 280 D CB -0.760 40.043 40.800 0.004 0.000 0.929 280 D HN 0.243 nan 8.370 nan 0.000 0.492 281 G N 0.294 109.098 108.800 0.007 0.000 2.141 281 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 281 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 281 G C 0.064 174.968 174.900 0.007 0.000 0.982 281 G CA 0.181 45.285 45.100 0.007 0.000 0.662 281 G HN 0.587 nan 8.290 nan 0.000 0.527 282 R N 0.379 120.884 120.500 0.009 0.000 2.312 282 R HA 0.731 5.071 4.340 0.000 0.000 0.311 282 R C 0.353 176.665 176.300 0.019 0.000 1.004 282 R CA -1.007 55.099 56.100 0.009 0.000 0.902 282 R CB 1.489 31.793 30.300 0.006 0.000 1.073 282 R HN 0.104 nan 8.270 nan 0.000 0.457 283 R N 1.145 121.658 120.500 0.021 0.000 2.738 283 R HA 0.437 4.778 4.340 0.000 0.000 0.268 283 R C -0.247 176.090 176.300 0.061 0.000 1.062 283 R CA 0.082 56.209 56.100 0.044 0.000 1.158 283 R CB 1.212 31.529 30.300 0.029 0.000 1.046 283 R HN 0.848 nan 8.270 nan 0.000 0.493 284 A N 1.600 124.483 122.820 0.106 0.000 2.599 284 A HA 0.640 4.960 4.320 0.000 0.000 0.290 284 A C -1.164 176.491 177.584 0.119 0.000 1.101 284 A CA -0.724 51.365 52.037 0.086 0.000 0.674 284 A CB 1.443 20.471 19.000 0.047 0.000 1.277 284 A HN 0.573 nan 8.150 nan 0.000 0.419 285 I N 1.439 122.027 120.570 0.030 0.000 2.439 285 I HA 0.302 4.472 4.170 0.000 0.000 0.285 285 I C -1.300 174.758 176.117 -0.098 0.000 1.021 285 I CA -0.376 60.874 61.300 -0.083 0.000 1.091 285 I CB 1.929 39.865 38.000 -0.106 0.000 1.242 285 I HN 0.613 nan 8.210 nan 0.000 0.439 286 D N 7.179 127.511 120.400 -0.113 0.000 2.373 286 D HA 0.301 4.941 4.640 0.000 0.000 0.227 286 D C 0.360 176.618 176.300 -0.070 0.000 1.091 286 D CA -0.208 53.752 54.000 -0.068 0.000 0.840 286 D CB 1.356 42.137 40.800 -0.032 0.000 1.060 286 D HN 0.443 nan 8.370 nan 0.000 0.502 287 L N 2.968 124.152 121.223 -0.064 0.000 2.629 287 L HA 0.267 4.607 4.340 0.000 0.000 0.230 287 L C 2.046 178.938 176.870 0.035 0.000 1.151 287 L CA -0.053 54.758 54.840 -0.049 0.000 0.924 287 L CB 0.360 42.339 42.059 -0.133 0.000 1.137 287 L HN 0.466 nan 8.230 nan 0.000 0.457 288 G N 0.250 109.072 108.800 0.036 0.000 2.426 288 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 288 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 288 G C 1.584 176.544 174.900 0.100 0.000 1.156 288 G CA -0.018 45.126 45.100 0.073 0.000 0.802 288 G HN 0.286 nan 8.290 nan 0.000 0.534 289 K N -0.198 120.246 120.400 0.074 0.000 2.365 289 K HA 0.057 4.378 4.320 0.000 0.000 0.199 289 K C 1.927 178.583 176.600 0.094 0.000 1.045 289 K CA 0.165 56.497 56.287 0.076 0.000 0.962 289 K CB -0.208 32.318 32.500 0.042 0.000 0.759 289 K HN 0.263 nan 8.250 nan 0.000 0.469 290 F N 2.023 121.921 119.950 -0.085 0.000 2.115 290 F HA -0.284 4.244 4.527 0.000 0.000 0.300 290 F C 1.901 177.592 175.800 -0.180 0.000 1.092 290 F CA 1.752 59.632 58.000 -0.201 0.000 1.245 290 F CB -0.040 38.756 39.000 -0.340 0.000 0.995 290 F HN 0.192 nan 8.300 nan 0.000 0.481 291 H N -0.459 118.655 119.070 0.073 0.000 2.551 291 H HA 0.223 4.779 4.556 0.000 0.000 0.271 291 H C 0.029 175.397 175.328 0.066 0.000 0.984 291 H CA 0.042 56.113 56.048 0.038 0.000 1.164 291 H CB -0.217 29.611 29.762 0.111 0.000 1.437 291 H HN 0.352 nan 8.280 nan 0.000 0.550 292 E N 1.328 121.619 120.200 0.151 0.000 2.229 292 E HA 0.320 4.671 4.350 0.000 0.000 0.283 292 E C -0.272 176.372 176.600 0.072 0.000 1.030 292 E CA -0.271 56.194 56.400 0.107 0.000 0.836 292 E CB 1.489 31.244 29.700 0.091 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.857 123.419 120.570 -0.013 0.000 2.410 293 I HA 0.319 4.489 4.170 0.000 0.000 0.286 293 I C 0.180 176.266 176.117 -0.053 0.000 1.009 293 I CA -0.873 60.347 61.300 -0.132 0.000 1.111 293 I CB 1.644 39.452 38.000 -0.321 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.809 128.630 122.820 0.001 0.000 2.483 294 A HA 0.382 4.702 4.320 0.000 0.000 0.238 294 A C -0.225 177.384 177.584 0.042 0.000 1.070 294 A CA 0.301 52.374 52.037 0.061 0.000 0.770 294 A CB 0.698 19.769 19.000 0.118 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.158 119.684 119.800 0.070 0.000 2.353 295 Q HA 0.289 4.629 4.340 0.000 0.000 0.275 295 Q C -1.434 174.603 176.000 0.061 0.000 1.029 295 Q CA -0.657 55.151 55.803 0.007 0.000 0.848 295 Q CB 1.477 30.146 28.738 -0.114 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.662 122.696 119.070 -0.060 0.000 2.552 296 H HA 0.297 4.854 4.556 0.000 0.000 0.311 296 H C -1.215 174.053 175.328 -0.100 0.000 1.071 296 H CA -0.037 56.011 56.048 0.000 0.000 1.307 296 H CB 0.585 30.366 29.762 0.033 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 4.951 123.940 119.070 -0.135 0.000 2.488 297 H HA 0.068 4.624 4.556 0.000 0.000 0.322 297 H C 0.071 175.381 175.328 -0.030 0.000 1.078 297 H CA -0.491 55.552 56.048 -0.008 0.000 1.260 297 H CB 1.323 31.059 29.762 -0.042 0.000 1.425 297 H HN 0.649 nan 8.280 nan 0.000 0.471 298 H N 2.820 122.007 119.070 0.195 0.000 2.539 298 H HA 0.113 4.669 4.556 0.000 0.000 0.293 298 H C 0.837 176.227 175.328 0.103 0.000 1.156 298 H CA 1.018 57.184 56.048 0.197 0.000 1.012 298 H CB -0.907 29.003 29.762 0.247 0.000 1.600 298 H HN 1.106 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.192 119.070 0.203 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.130 56.048 0.137 0.000 1.023 299 H CB 0.000 29.837 29.762 0.125 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496