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_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 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 0.000 177.417 177.300 0.194 0.000 1.155 12 P CA 0.000 63.178 63.100 0.131 0.000 0.800 12 P CB 0.000 31.791 31.700 0.152 0.000 0.726 13 R N 0.555 121.142 120.500 0.145 0.000 2.438 13 R HA 0.333 4.673 4.340 0.000 0.000 0.287 13 R C 0.879 177.217 176.300 0.064 0.000 1.077 13 R CA -0.742 55.463 56.100 0.175 0.000 1.034 13 R CB 1.186 31.539 30.300 0.088 0.000 0.993 13 R HN -0.190 nan 8.270 nan 0.000 0.459 14 I N 2.352 122.940 120.570 0.030 0.000 2.226 14 I HA -0.119 4.051 4.170 0.000 0.000 0.245 14 I C 1.142 177.245 176.117 -0.022 0.000 1.100 14 I CA 0.994 62.276 61.300 -0.031 0.000 1.374 14 I CB -1.147 36.812 38.000 -0.068 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.316 122.522 121.223 -0.028 0.000 2.346 15 L HA 0.372 4.712 4.340 0.000 0.000 0.276 15 L C -0.013 176.820 176.870 -0.062 0.000 1.006 15 L CA -0.571 54.237 54.840 -0.052 0.000 0.817 15 L CB 1.461 43.469 42.059 -0.085 0.000 1.272 15 L HN 0.062 nan 8.230 nan 0.000 0.421 16 N N 0.392 119.049 118.700 -0.073 0.000 2.408 16 N HA 0.194 4.934 4.740 0.000 0.000 0.260 16 N C 0.826 176.237 175.510 -0.165 0.000 1.242 16 N CA -0.355 52.643 53.050 -0.088 0.000 0.959 16 N CB 1.196 39.644 38.487 -0.065 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.186 115.775 115.700 -0.184 0.000 2.368 17 S HA -0.172 4.299 4.470 0.000 0.000 0.225 17 S C 1.167 175.533 174.600 -0.390 0.000 1.030 17 S CA 1.287 59.285 58.200 -0.337 0.000 0.999 17 S CB -0.301 62.771 63.200 -0.212 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.860 121.144 120.400 -0.193 0.000 2.392 18 D HA 0.019 4.659 4.640 0.000 0.000 0.228 18 D C 1.347 177.563 176.300 -0.140 0.000 1.003 18 D CA 0.948 54.872 54.000 -0.127 0.000 0.917 18 D CB -0.492 40.275 40.800 -0.055 0.000 0.890 18 D HN 0.514 nan 8.370 nan 0.000 0.532 19 G N 0.599 109.289 108.800 -0.183 0.000 2.195 19 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 19 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 19 G C 0.347 175.206 174.900 -0.068 0.000 0.984 19 G CA 0.400 45.413 45.100 -0.144 0.000 0.633 19 G HN 0.777 nan 8.290 nan 0.000 0.525 20 S N 0.729 116.396 115.700 -0.054 0.000 2.528 20 S HA 0.609 5.079 4.470 0.000 0.000 0.277 20 S C 0.731 175.316 174.600 -0.024 0.000 1.297 20 S CA 0.577 58.763 58.200 -0.024 0.000 1.052 20 S CB 1.604 64.794 63.200 -0.018 0.000 0.917 20 S HN 1.934 nan 8.310 nan 0.000 0.492 21 S N 2.097 117.794 115.700 -0.006 0.000 2.573 21 S HA 0.119 4.589 4.470 0.000 0.000 0.277 21 S C 0.086 174.682 174.600 -0.006 0.000 1.346 21 S CA -0.536 57.663 58.200 -0.001 0.000 1.034 21 S CB 0.088 63.301 63.200 0.022 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.144 120.839 118.700 -0.008 0.000 2.914 22 N HA 0.327 5.067 4.740 0.000 0.000 0.304 22 N C -1.288 174.218 175.510 -0.006 0.000 1.727 22 N CA -0.472 52.573 53.050 -0.008 0.000 0.986 22 N CB -0.415 38.066 38.487 -0.010 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.221 120.789 120.570 -0.003 0.000 2.740 23 I HA 0.353 4.523 4.170 0.000 0.000 0.303 23 I C 0.277 176.392 176.117 -0.002 0.000 1.044 23 I CA -0.648 60.650 61.300 -0.003 0.000 1.064 23 I CB 1.605 39.605 38.000 0.000 0.000 1.249 23 I HN 0.010 nan 8.210 nan 0.000 0.433 24 T N 4.246 118.798 114.554 -0.003 0.000 2.749 24 T HA 0.484 4.834 4.350 0.000 0.000 0.295 24 T C 0.530 175.228 174.700 -0.003 0.000 0.936 24 T CA -0.431 61.667 62.100 -0.003 0.000 1.060 24 T CB 0.410 69.276 68.868 -0.002 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.197 123.695 120.500 -0.003 0.000 2.297 25 R HA 0.648 4.988 4.340 0.000 0.000 0.308 25 R C -0.502 175.794 176.300 -0.006 0.000 1.029 25 R CA -0.548 55.549 56.100 -0.005 0.000 0.929 25 R CB -0.081 30.215 30.300 -0.006 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.113 124.331 121.223 -0.007 0.000 2.324 26 L HA 0.673 5.013 4.340 0.000 0.000 0.274 26 L C 0.549 177.414 176.870 -0.009 0.000 1.012 26 L CA -0.832 54.004 54.840 -0.007 0.000 0.859 26 L CB 1.678 43.734 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.420 122.669 121.223 0.043 0.000 2.693 34 L HA 0.170 4.510 4.340 0.000 0.000 0.235 34 L C 1.704 178.617 176.870 0.072 0.000 1.127 34 L CA 0.804 55.680 54.840 0.060 0.000 0.914 34 L CB 0.264 42.342 42.059 0.030 0.000 1.193 34 L HN 0.326 nan 8.230 nan 0.000 0.502 35 D N 1.202 121.636 120.400 0.056 0.000 2.106 35 D HA -0.243 4.397 4.640 0.000 0.000 0.191 35 D C 1.033 177.396 176.300 0.105 0.000 0.997 35 D CA 1.521 55.553 54.000 0.055 0.000 0.834 35 D CB 0.209 41.026 40.800 0.027 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.957 119.511 120.400 0.114 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 -0.108 119.032 119.070 0.116 0.000 2.319 37 H HA -0.241 4.315 4.556 0.000 0.000 0.297 37 H C 1.322 176.754 175.328 0.174 0.000 1.097 37 H CA 1.272 57.398 56.048 0.130 0.000 1.285 37 H CB -0.790 29.042 29.762 0.116 0.000 1.368 37 H HN 0.356 nan 8.280 nan 0.000 0.495 38 Y N 2.196 122.092 120.300 -0.673 0.000 2.163 38 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 38 Y C 3.215 179.019 175.900 -0.160 0.000 1.136 38 Y CA 1.818 59.610 58.100 -0.513 0.000 1.147 38 Y CB -0.859 37.304 38.460 -0.495 0.000 0.987 38 Y HN 0.411 nan 8.280 nan 0.000 0.509 39 H N 0.252 119.171 119.070 -0.251 0.000 2.265 39 H HA -0.179 4.377 4.556 0.000 0.000 0.295 39 H C 1.426 176.612 175.328 -0.236 0.000 1.084 39 H CA 2.290 58.180 56.048 -0.263 0.000 1.261 39 H CB -0.447 29.255 29.762 -0.099 0.000 1.360 39 H HN 0.342 nan 8.280 nan 0.000 0.487 40 D N 0.844 121.296 120.400 0.086 0.000 2.133 40 D HA -0.147 4.493 4.640 0.000 0.000 0.195 40 D C 2.704 178.930 176.300 -0.123 0.000 0.997 40 D CA 0.978 54.998 54.000 0.034 0.000 0.840 40 D CB -0.481 40.392 40.800 0.123 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.058 121.204 121.223 -0.127 0.000 2.083 41 L HA -0.102 4.238 4.340 0.000 0.000 0.209 41 L C 2.366 179.052 176.870 -0.307 0.000 1.083 41 L CA 0.618 55.401 54.840 -0.094 0.000 0.752 41 L CB -0.184 41.883 42.059 0.013 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.441 119.495 121.223 -0.478 0.000 2.418 42 L HA -0.061 4.279 4.340 0.000 0.000 0.218 42 L C 2.138 178.687 176.870 -0.535 0.000 1.125 42 L CA 0.723 55.223 54.840 -0.566 0.000 0.835 42 L CB -0.486 41.207 42.059 -0.610 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.908 113.342 114.554 -0.506 0.000 3.051 43 T HA 0.082 4.432 4.350 0.000 0.000 0.255 43 T C 0.980 175.503 174.700 -0.294 0.000 1.085 43 T CA -0.001 61.836 62.100 -0.439 0.000 1.109 43 T CB 0.281 68.814 68.868 -0.558 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.272 123.033 119.914 -0.254 0.000 3.096 44 V HA 0.175 4.295 4.120 0.000 0.000 0.306 44 V C 0.827 176.795 176.094 -0.210 0.000 1.088 44 V CA -0.583 61.623 62.300 -0.156 0.000 1.129 44 V CB 1.043 32.830 31.823 -0.060 0.000 1.014 44 V HN 0.558 nan 8.190 nan 0.000 0.486 45 S N 2.272 117.912 115.700 -0.100 0.000 2.576 45 S HA 0.098 4.568 4.470 0.000 0.000 0.276 45 S C 0.555 175.158 174.600 0.005 0.000 1.339 45 S CA -0.319 57.842 58.200 -0.065 0.000 1.039 45 S CB 0.263 63.477 63.200 0.022 0.000 0.902 45 S HN 0.644 nan 8.310 nan 0.000 0.516 46 W N 1.914 123.250 121.300 0.061 0.000 2.317 46 W HA -0.005 4.655 4.660 0.000 0.000 0.318 46 W C -0.863 175.749 176.519 0.155 0.000 1.227 46 W CA 1.638 59.057 57.345 0.123 0.000 1.269 46 W CB -1.791 27.723 29.460 0.090 0.000 1.155 46 W HN 0.609 nan 8.180 nan 0.000 0.484 47 P HA -0.269 nan 4.420 nan 0.000 0.214 47 P C 1.645 179.055 177.300 0.182 0.000 1.172 47 P CA 2.438 65.665 63.100 0.211 0.000 0.925 47 P CB -0.533 31.254 31.700 0.145 0.000 0.793 48 V N -0.904 119.099 119.914 0.148 0.000 2.252 48 V HA -0.278 3.842 4.120 0.000 0.000 0.249 48 V C 2.303 178.480 176.094 0.137 0.000 1.056 48 V CA 2.190 64.558 62.300 0.113 0.000 1.022 48 V CB -1.482 30.388 31.823 0.078 0.000 0.641 48 V HN -0.004 nan 8.190 nan 0.000 0.445 49 F N 0.769 120.728 119.950 0.016 0.000 2.087 49 F HA -0.259 4.268 4.527 0.000 0.000 0.299 49 F C 2.135 177.988 175.800 0.088 0.000 1.100 49 F CA 2.026 60.031 58.000 0.008 0.000 1.226 49 F CB -0.379 38.566 39.000 -0.092 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.470 120.173 120.570 0.121 0.000 2.226 50 I HA -0.330 3.840 4.170 0.000 0.000 0.245 50 I C 2.269 178.358 176.117 -0.047 0.000 1.100 50 I CA 1.697 62.997 61.300 -0.000 0.000 1.374 50 I CB -1.186 36.908 38.000 0.156 0.000 1.057 50 I HN 0.167 nan 8.210 nan 0.000 0.413 51 T N 1.757 116.323 114.554 0.019 0.000 2.607 51 T HA -0.203 4.148 4.350 0.000 0.000 0.267 51 T C 2.001 176.696 174.700 -0.008 0.000 1.049 51 T CA 1.498 63.611 62.100 0.021 0.000 1.162 51 T CB -0.511 68.382 68.868 0.042 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.202 121.404 121.223 -0.035 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 -0.076 0.000 1.074 52 L CA 1.563 56.377 54.840 -0.044 0.000 0.763 52 L CB -0.657 41.368 42.059 -0.056 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.656 119.792 120.570 -0.204 0.000 2.091 53 I HA -0.352 3.818 4.170 0.000 0.000 0.239 53 I C 2.546 178.647 176.117 -0.028 0.000 1.061 53 I CA 2.022 63.211 61.300 -0.186 0.000 1.317 53 I CB -0.640 37.140 38.000 -0.367 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.613 115.164 114.554 -0.006 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 0.158 0.000 1.071 54 T CA 1.743 63.914 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 0.613 nan 8.240 nan 0.000 0.421 55 G N 2.035 110.887 108.800 0.088 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 1.509 176.469 174.900 0.100 0.000 1.193 55 G CA 1.322 46.470 45.100 0.080 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.315 120.963 121.223 0.092 0.000 2.013 56 L HA -0.134 4.206 4.340 0.000 0.000 0.212 56 L C 2.453 179.419 176.870 0.161 0.000 1.073 56 L CA 2.071 56.972 54.840 0.103 0.000 0.753 56 L CB -1.219 40.885 42.059 0.075 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.041 120.275 120.300 0.026 0.000 2.049 57 Y HA -0.279 4.271 4.550 0.000 0.000 0.277 57 Y C 2.378 178.323 175.900 0.075 0.000 1.143 57 Y CA 2.232 60.348 58.100 0.027 0.000 1.115 57 Y CB -0.784 37.681 38.460 0.008 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.052 120.166 121.223 -0.008 0.000 1.956 58 L HA -0.304 4.036 4.340 0.000 0.000 0.216 58 L C 2.414 179.362 176.870 0.129 0.000 1.073 58 L CA 1.828 56.683 54.840 0.025 0.000 0.762 58 L CB -1.469 40.644 42.059 0.089 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.466 120.447 119.914 0.112 0.000 2.223 59 V HA -0.428 3.692 4.120 0.000 0.000 0.253 59 V C 2.821 179.002 176.094 0.146 0.000 1.061 59 V CA 3.049 65.420 62.300 0.119 0.000 1.035 59 V CB -1.404 30.472 31.823 0.089 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.252 113.381 114.554 0.131 0.000 2.699 60 T HA -0.303 4.047 4.350 0.000 0.000 0.268 60 T C 1.732 176.571 174.700 0.230 0.000 1.036 60 T CA 2.105 64.312 62.100 0.177 0.000 1.147 60 T CB -0.663 68.316 68.868 0.186 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.875 120.626 118.700 0.085 0.000 2.120 61 N HA -0.020 4.720 4.740 0.000 0.000 0.188 61 N C 2.379 178.015 175.510 0.210 0.000 1.024 61 N CA 1.534 54.568 53.050 -0.027 0.000 0.852 61 N CB -0.704 37.456 38.487 -0.545 0.000 1.003 61 N HN 0.661 nan 8.380 nan 0.000 0.424 62 A N 1.861 124.932 122.820 0.417 0.000 1.873 62 A HA -0.132 4.188 4.320 0.000 0.000 0.218 62 A C 2.454 180.298 177.584 0.434 0.000 1.193 62 A CA 1.117 53.507 52.037 0.589 0.000 0.629 62 A CB -0.946 18.380 19.000 0.543 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.447 63 L N -2.262 119.118 121.223 0.263 0.000 1.990 63 L HA -0.238 4.102 4.340 0.000 0.000 0.213 63 L C 2.573 179.492 176.870 0.080 0.000 1.072 63 L CA 1.852 56.769 54.840 0.127 0.000 0.755 63 L CB -0.637 41.447 42.059 0.042 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.223 119.761 119.950 0.056 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 59.495 58.000 -0.004 0.000 1.214 64 F CB -0.671 38.325 39.000 -0.005 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.169 123.221 122.820 0.385 0.000 1.881 65 A HA -0.271 4.050 4.320 0.000 0.000 0.219 65 A C 2.071 179.868 177.584 0.354 0.000 1.215 65 A CA 2.152 54.409 52.037 0.366 0.000 0.648 65 A CB -1.257 17.775 19.000 0.053 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.474 120.953 121.223 0.340 0.000 2.013 66 L HA -0.229 4.111 4.340 0.000 0.000 0.212 66 L C 3.071 180.001 176.870 0.101 0.000 1.073 66 L CA 2.177 57.153 54.840 0.227 0.000 0.753 66 L CB -1.182 40.969 42.059 0.153 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.509 121.302 122.820 -0.014 0.000 1.903 67 A HA -0.299 4.021 4.320 0.000 0.000 0.219 67 A C 2.259 179.787 177.584 -0.092 0.000 1.191 67 A CA 2.151 54.100 52.037 -0.146 0.000 0.638 67 A CB -1.100 17.679 19.000 -0.368 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.234 120.140 120.300 0.124 0.000 2.089 68 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 68 Y C 2.386 178.341 175.900 0.093 0.000 1.139 68 Y CA 1.453 59.630 58.100 0.127 0.000 1.123 68 Y CB -0.369 38.196 38.460 0.175 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.493 69 L N -0.669 120.712 121.223 0.264 0.000 2.079 69 L HA -0.295 4.046 4.340 0.000 0.000 0.210 69 L C 2.708 179.651 176.870 0.123 0.000 1.081 69 L CA 1.028 55.977 54.840 0.181 0.000 0.752 69 L CB -0.951 41.222 42.059 0.189 0.000 0.896 69 L HN 0.292 nan 8.230 nan 0.000 0.433 70 A N -0.364 122.515 122.820 0.098 0.000 1.865 70 A HA -0.263 4.057 4.320 0.000 0.000 0.217 70 A C 2.442 180.056 177.584 0.049 0.000 1.191 70 A CA 2.022 54.090 52.037 0.053 0.000 0.623 70 A CB -1.259 17.752 19.000 0.019 0.000 0.826 70 A HN 0.547 nan 8.150 nan 0.000 0.444 71 C N -1.492 117.841 119.300 0.055 0.000 2.403 71 C HA 0.279 4.739 4.460 0.000 0.000 0.277 71 C C 1.594 176.622 174.990 0.064 0.000 1.248 71 C CA 0.716 59.769 59.018 0.058 0.000 1.762 71 C CB -1.833 25.956 27.740 0.081 0.000 2.014 71 C HN 1.572 nan 8.230 nan 0.000 0.486 72 G N 0.646 109.495 108.800 0.082 0.000 3.383 72 G HA2 0.126 4.086 3.960 0.000 0.000 0.685 72 G HA3 0.126 4.086 3.960 0.000 0.000 0.685 72 G C -0.526 174.408 174.900 0.057 0.000 1.104 72 G CA -0.162 44.978 45.100 0.066 0.000 0.957 72 G HN 0.419 nan 8.290 nan 0.000 0.461 73 D N -0.892 119.540 120.400 0.053 0.000 2.689 73 D HA -0.207 4.433 4.640 0.000 0.000 0.237 73 D C 1.582 177.888 176.300 0.011 0.000 1.148 73 D CA 1.756 55.770 54.000 0.023 0.000 0.656 73 D CB -1.419 39.391 40.800 0.017 0.000 1.050 73 D HN 1.550 nan 8.370 nan 0.000 0.426 74 V N -2.191 117.737 119.914 0.025 0.000 3.444 74 V HA 0.307 4.427 4.120 0.000 0.000 0.308 74 V C 0.951 176.994 176.094 -0.085 0.000 1.371 74 V CA -0.168 62.141 62.300 0.015 0.000 1.141 74 V CB -0.026 31.857 31.823 0.100 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.989 121.452 120.570 -0.177 0.000 2.418 75 I HA 0.454 4.624 4.170 0.000 0.000 0.287 75 I C 0.142 176.095 176.117 -0.273 0.000 1.008 75 I CA -0.722 60.352 61.300 -0.377 0.000 1.104 75 I CB 1.956 39.538 38.000 -0.695 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.095 126.146 120.200 -0.248 0.000 2.534 76 E HA -0.106 4.244 4.350 0.000 0.000 0.264 76 E C 0.434 176.940 176.600 -0.157 0.000 0.981 76 E CA 0.952 57.256 56.400 -0.160 0.000 0.948 76 E CB 0.161 29.784 29.700 -0.127 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.465 119.107 118.700 -0.096 0.000 2.693 77 N HA -0.252 4.488 4.740 0.000 0.000 0.249 77 N C -1.310 174.157 175.510 -0.072 0.000 1.119 77 N CA 1.061 54.068 53.050 -0.072 0.000 0.717 77 N CB -1.215 37.235 38.487 -0.060 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.604 123.373 122.820 -0.085 0.000 2.304 78 A HA 0.508 4.828 4.320 0.000 0.000 0.323 78 A C 0.590 178.161 177.584 -0.022 0.000 1.195 78 A CA -0.572 51.428 52.037 -0.061 0.000 0.826 78 A CB 0.890 19.829 19.000 -0.102 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.319 122.821 120.500 0.004 0.000 2.538 79 R HA 0.123 4.464 4.340 0.000 0.000 0.282 79 R C -2.397 173.917 176.300 0.025 0.000 1.009 79 R CA -0.911 55.200 56.100 0.018 0.000 1.063 79 R CB -0.219 30.102 30.300 0.034 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 0.339 177.666 177.300 0.045 0.000 1.182 80 P CA 0.770 63.886 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 2.507 111.341 108.800 0.057 0.000 2.422 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.301 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.301 81 G C 0.191 175.152 174.900 0.101 0.000 0.981 81 G CA 0.535 45.682 45.100 0.079 0.000 0.994 81 G HN 0.767 nan 8.290 nan 0.000 0.514 82 S N -0.905 114.861 115.700 0.110 0.000 2.474 82 S HA 0.581 5.051 4.470 0.000 0.000 0.321 82 S C 0.857 175.575 174.600 0.196 0.000 1.080 82 S CA -0.195 58.090 58.200 0.142 0.000 1.106 82 S CB 1.323 64.590 63.200 0.111 0.000 0.984 82 S HN 0.806 nan 8.310 nan 0.000 0.464 83 F N 4.665 124.664 119.950 0.082 0.000 2.202 83 F HA -0.044 4.483 4.527 0.000 0.000 0.301 83 F C 2.072 177.953 175.800 0.135 0.000 1.082 83 F CA 2.136 60.196 58.000 0.099 0.000 1.313 83 F CB -0.799 38.230 39.000 0.048 0.000 1.024 83 F HN 0.687 nan 8.300 nan 0.000 0.495 84 T N 0.218 114.824 114.554 0.087 0.000 2.614 84 T HA -0.206 4.144 4.350 0.000 0.000 0.263 84 T C 1.401 176.222 174.700 0.201 0.000 1.055 84 T CA 1.737 63.892 62.100 0.091 0.000 1.162 84 T CB -0.590 68.429 68.868 0.252 0.000 0.863 84 T HN 0.194 nan 8.240 nan 0.000 0.414 85 D N 1.576 122.099 120.400 0.205 0.000 2.126 85 D HA -0.129 4.512 4.640 0.000 0.000 0.190 85 D C 2.330 178.728 176.300 0.163 0.000 1.001 85 D CA 1.568 55.685 54.000 0.194 0.000 0.841 85 D CB -0.684 40.175 40.800 0.098 0.000 0.949 85 D HN 0.415 nan 8.370 nan 0.000 0.446 86 A N 0.048 122.916 122.820 0.080 0.000 1.883 86 A HA -0.190 4.131 4.320 0.000 0.000 0.217 86 A C 2.164 179.781 177.584 0.054 0.000 1.186 86 A CA 1.523 53.613 52.037 0.087 0.000 0.624 86 A CB -1.144 17.923 19.000 0.112 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.358 119.384 119.950 -0.346 0.000 2.046 87 F HA -0.211 4.317 4.527 0.000 0.000 0.297 87 F C 2.018 177.644 175.800 -0.290 0.000 1.123 87 F CA 2.109 59.817 58.000 -0.488 0.000 1.199 87 F CB -0.563 37.896 39.000 -0.903 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.826 119.130 119.950 0.010 0.000 2.161 88 F HA -0.208 4.319 4.527 0.000 0.000 0.300 88 F C 2.282 178.036 175.800 -0.076 0.000 1.089 88 F CA 1.376 59.348 58.000 -0.046 0.000 1.282 88 F CB -0.838 38.231 39.000 0.115 0.000 1.010 88 F HN 0.131 nan 8.300 nan 0.000 0.485 89 F N 0.669 120.633 119.950 0.023 0.000 2.095 89 F HA -0.275 4.252 4.527 0.000 0.000 0.298 89 F C 2.705 178.405 175.800 -0.167 0.000 1.104 89 F CA 1.633 59.586 58.000 -0.079 0.000 1.232 89 F CB -1.133 37.770 39.000 -0.161 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 2.316 176.602 174.600 -0.523 0.000 1.033 90 S CA 2.174 60.090 58.200 -0.474 0.000 1.011 90 S CB -1.267 61.787 63.200 -0.244 0.000 0.852 90 S HN 0.472 nan 8.310 nan 0.000 0.457 91 V N 0.900 120.498 119.914 -0.527 0.000 2.270 91 V HA -0.159 3.961 4.120 0.000 0.000 0.245 91 V C 2.379 178.302 176.094 -0.285 0.000 1.043 91 V CA 2.042 64.101 62.300 -0.402 0.000 1.014 91 V CB -1.489 30.110 31.823 -0.373 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 4.129 4.340 0.000 0.000 0.207 92 Q C 2.343 178.133 176.000 -0.350 0.000 0.984 92 Q CA 2.231 57.868 55.803 -0.277 0.000 0.869 92 Q CB -0.702 27.938 28.738 -0.163 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.699 114.955 114.554 -0.497 0.000 2.770 93 T HA -0.033 4.317 4.350 0.000 0.000 0.258 93 T C 1.682 176.175 174.700 -0.346 0.000 1.039 93 T CA 0.868 62.669 62.100 -0.499 0.000 1.143 93 T CB -0.061 68.335 68.868 -0.787 0.000 0.866 93 T HN 0.272 nan 8.240 nan 0.000 0.428 94 M N 0.426 119.819 119.600 -0.346 0.000 2.254 94 M HA 0.123 4.603 4.480 0.000 0.000 0.265 94 M C 2.046 178.248 176.300 -0.163 0.000 1.066 94 M CA 1.456 56.599 55.300 -0.262 0.000 1.123 94 M CB -0.181 32.252 32.600 -0.278 0.000 1.388 94 M HN 0.272 nan 8.290 nan 0.000 0.425 95 A N 0.211 122.935 122.820 -0.161 0.000 2.238 95 A HA 0.034 4.355 4.320 0.000 0.000 0.208 95 A C 1.211 178.708 177.584 -0.145 0.000 1.177 95 A CA 1.233 53.199 52.037 -0.119 0.000 0.804 95 A CB -1.036 17.914 19.000 -0.084 0.000 0.823 95 A HN 0.825 nan 8.150 nan 0.000 0.482 96 T N -2.741 111.707 114.554 -0.177 0.000 4.146 96 T HA -0.239 4.111 4.350 0.000 0.000 0.336 96 T C 0.794 175.388 174.700 -0.177 0.000 0.762 96 T CA 1.398 63.400 62.100 -0.163 0.000 1.914 96 T CB -2.922 65.876 68.868 -0.117 0.000 1.897 96 T HN 0.529 nan 8.240 nan 0.000 0.862 97 I N 0.965 121.388 120.570 -0.246 0.000 2.202 97 I HA 0.200 4.370 4.170 0.000 0.000 0.242 97 I C 2.391 178.331 176.117 -0.294 0.000 1.091 97 I CA 0.864 61.961 61.300 -0.338 0.000 1.368 97 I CB -1.004 36.645 38.000 -0.584 0.000 1.058 97 I HN 0.844 nan 8.210 nan 0.000 0.410 98 G N 0.519 109.161 108.800 -0.263 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 0.338 175.223 174.900 -0.024 0.000 1.030 98 G CA 0.339 45.368 45.100 -0.117 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.325 119.983 120.300 0.014 0.000 2.030 99 Y HA 0.019 4.569 4.550 0.000 0.000 0.274 99 Y C 2.716 178.631 175.900 0.025 0.000 1.153 99 Y CA 1.779 59.889 58.100 0.017 0.000 1.115 99 Y CB 0.089 38.560 38.460 0.019 0.000 0.969 99 Y HN 1.111 nan 8.280 nan 0.000 0.488 100 G N -2.231 106.706 108.800 0.229 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 1.053 176.004 174.900 0.086 0.000 1.006 100 G CA 0.111 45.290 45.100 0.132 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.242 120.695 120.400 0.088 0.000 1.980 101 K HA 0.205 4.525 4.320 0.000 0.000 0.208 101 K C 1.400 177.996 176.600 -0.007 0.000 1.043 101 K CA 0.678 56.981 56.287 0.026 0.000 0.938 101 K CB -0.571 31.937 32.500 0.012 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.305 123.535 121.223 0.011 0.000 2.367 102 L HA 0.305 4.645 4.340 0.000 0.000 0.275 102 L C 0.211 176.961 176.870 -0.200 0.000 1.129 102 L CA -0.048 54.678 54.840 -0.190 0.000 0.839 102 L CB 0.283 42.230 42.059 -0.186 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.573 123.917 120.570 -0.377 0.000 2.894 103 I HA 0.413 4.583 4.170 0.000 0.000 0.302 103 I C -2.349 173.598 176.117 -0.282 0.000 1.188 103 I CA -2.201 58.997 61.300 -0.171 0.000 1.014 103 I CB 2.894 40.861 38.000 -0.055 0.000 1.242 103 I HN 0.392 nan 8.210 nan 0.000 0.430 104 P HA 0.245 nan 4.420 nan 0.000 0.269 104 P C -0.976 176.311 177.300 -0.022 0.000 1.215 104 P CA 0.237 63.330 63.100 -0.011 0.000 0.780 104 P CB 0.945 32.727 31.700 0.138 0.000 0.898 105 I N 0.857 121.425 120.570 -0.003 0.000 2.500 105 I HA 0.516 4.686 4.170 0.000 0.000 0.286 105 I C 0.358 176.497 176.117 0.037 0.000 1.063 105 I CA -0.231 61.073 61.300 0.006 0.000 1.062 105 I CB 1.572 39.561 38.000 -0.018 0.000 1.223 105 I HN 0.660 nan 8.210 nan 0.000 0.435 106 G N 6.541 115.364 108.800 0.037 0.000 2.733 106 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 106 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 106 G C -2.523 172.411 174.900 0.057 0.000 1.373 106 G CA -1.002 44.123 45.100 0.042 0.000 0.838 106 G HN 0.463 nan 8.290 nan 0.000 0.588 107 P HA -0.147 nan 4.420 nan 0.000 0.216 107 P C 2.386 179.726 177.300 0.066 0.000 1.157 107 P CA 1.808 64.939 63.100 0.051 0.000 0.880 107 P CB 0.017 31.739 31.700 0.038 0.000 0.791 108 L N -1.196 120.066 121.223 0.065 0.000 1.989 108 L HA -0.223 4.118 4.340 0.000 0.000 0.211 108 L C 2.558 179.501 176.870 0.121 0.000 1.071 108 L CA 1.872 56.755 54.840 0.071 0.000 0.749 108 L CB -1.565 40.529 42.059 0.058 0.000 0.890 108 L HN -0.031 nan 8.230 nan 0.000 0.431 109 A N 0.719 123.635 122.820 0.159 0.000 1.859 109 A HA -0.257 4.063 4.320 0.000 0.000 0.217 109 A C 2.099 179.865 177.584 0.303 0.000 1.198 109 A CA 2.304 54.510 52.037 0.281 0.000 0.629 109 A CB -0.787 18.331 19.000 0.197 0.000 0.830 109 A HN 0.524 nan 8.150 nan 0.000 0.446 110 N N -0.659 118.155 118.700 0.189 0.000 2.188 110 N HA -0.105 4.635 4.740 0.000 0.000 0.184 110 N C 1.772 177.372 175.510 0.149 0.000 1.018 110 N CA 1.819 54.971 53.050 0.169 0.000 0.858 110 N CB -0.668 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 2.649 117.274 114.554 0.118 0.000 2.684 111 T HA -0.080 4.270 4.350 0.000 0.000 0.267 111 T C 2.180 176.951 174.700 0.117 0.000 1.036 111 T CA 0.718 62.873 62.100 0.092 0.000 1.148 111 T CB -0.409 68.497 68.868 0.063 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.739 122.043 121.223 0.134 0.000 2.129 112 L HA -0.144 4.196 4.340 0.000 0.000 0.212 112 L C 2.615 179.640 176.870 0.259 0.000 1.087 112 L CA 0.939 55.871 54.840 0.154 0.000 0.757 112 L CB -0.650 41.389 42.059 -0.033 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 0.274 0.000 2.244 113 V HA -0.297 3.823 4.120 0.000 0.000 0.244 113 V C 2.683 178.827 176.094 0.083 0.000 1.042 113 V CA 2.395 64.818 62.300 0.205 0.000 1.006 113 V CB -0.912 31.030 31.823 0.198 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.637 112.967 114.554 0.084 0.000 3.051 114 T HA -0.128 4.222 4.350 0.000 0.000 0.269 114 T C 1.731 176.457 174.700 0.043 0.000 1.127 114 T CA 1.511 63.638 62.100 0.046 0.000 1.107 114 T CB -0.207 68.689 68.868 0.046 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.443 121.716 121.223 0.083 0.000 2.102 115 L HA 0.306 4.646 4.340 0.000 0.000 0.202 115 L C 2.683 179.607 176.870 0.090 0.000 1.076 115 L CA 1.582 56.492 54.840 0.117 0.000 0.761 115 L CB -0.478 41.697 42.059 0.192 0.000 0.921 115 L HN 0.295 nan 8.230 nan 0.000 0.444 116 E N -0.422 119.770 120.200 -0.014 0.000 2.023 116 E HA -0.291 4.059 4.350 0.000 0.000 0.196 116 E C 2.140 178.594 176.600 -0.244 0.000 1.003 116 E CA 1.497 57.634 56.400 -0.438 0.000 0.809 116 E CB -0.252 28.989 29.700 -0.764 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.128 123.852 122.820 -0.160 0.000 1.882 117 A HA -0.296 4.025 4.320 0.000 0.000 0.220 117 A C 2.266 179.803 177.584 -0.078 0.000 1.253 117 A CA 2.218 54.185 52.037 -0.116 0.000 0.664 117 A CB -1.273 17.685 19.000 -0.071 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.703 120.497 121.223 -0.039 0.000 2.079 118 L HA -0.189 4.152 4.340 0.000 0.000 0.210 118 L C 2.484 179.346 176.870 -0.013 0.000 1.081 118 L CA 2.458 57.289 54.840 -0.015 0.000 0.752 118 L CB -0.739 41.326 42.059 0.009 0.000 0.896 118 L HN 0.484 nan 8.230 nan 0.000 0.433 119 C N 0.321 119.613 119.300 -0.013 0.000 2.429 119 C HA -0.073 4.387 4.460 0.000 0.000 0.277 119 C C 2.803 177.779 174.990 -0.022 0.000 1.262 119 C CA 0.826 59.850 59.018 0.009 0.000 1.733 119 C CB -1.832 25.933 27.740 0.040 0.000 2.010 119 C HN 0.808 nan 8.230 nan 0.000 0.483 120 G N -0.067 108.688 108.800 -0.075 0.000 2.421 120 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 120 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 120 G C 1.957 176.833 174.900 -0.041 0.000 1.171 120 G CA 1.929 46.989 45.100 -0.067 0.000 0.775 120 G HN 0.521 nan 8.290 nan 0.000 0.543 121 M N 0.675 120.250 119.600 -0.041 0.000 2.175 121 M HA 0.343 4.824 4.480 0.000 0.000 0.264 121 M C 2.666 178.959 176.300 -0.012 0.000 1.063 121 M CA 1.373 56.656 55.300 -0.029 0.000 1.119 121 M CB -1.379 31.203 32.600 -0.030 0.000 1.377 121 M HN 0.246 nan 8.290 nan 0.000 0.415 122 L N 0.151 121.373 121.223 -0.003 0.000 2.083 122 L HA -0.105 4.235 4.340 0.000 0.000 0.209 122 L C 2.936 179.817 176.870 0.019 0.000 1.083 122 L CA 1.478 56.325 54.840 0.012 0.000 0.752 122 L CB -1.402 40.669 42.059 0.021 0.000 0.899 122 L HN 0.587 nan 8.230 nan 0.000 0.433 123 G N 0.260 109.071 108.800 0.018 0.000 2.418 123 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 123 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 123 G C 1.611 176.519 174.900 0.014 0.000 1.158 123 G CA 0.669 45.784 45.100 0.025 0.000 0.771 123 G HN 0.232 nan 8.290 nan 0.000 0.545 124 L N 1.227 122.447 121.223 -0.005 0.000 2.046 124 L HA 0.113 4.453 4.340 0.000 0.000 0.208 124 L C 3.080 179.959 176.870 0.015 0.000 1.077 124 L CA 2.130 56.964 54.840 -0.010 0.000 0.747 124 L CB -0.504 41.540 42.059 -0.026 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.289 121.540 122.820 0.015 0.000 1.902 125 A HA -0.144 4.176 4.320 0.000 0.000 0.217 125 A C 2.240 179.850 177.584 0.044 0.000 1.181 125 A CA 1.981 54.031 52.037 0.022 0.000 0.623 125 A CB -1.029 17.979 19.000 0.014 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.280 119.667 119.914 0.054 0.000 2.358 126 V HA -0.192 3.928 4.120 0.000 0.000 0.246 126 V C 3.039 179.206 176.094 0.121 0.000 1.047 126 V CA 1.778 64.128 62.300 0.084 0.000 1.035 126 V CB -1.190 30.683 31.823 0.084 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.204 123.087 122.820 0.104 0.000 1.858 127 A HA -0.149 4.171 4.320 0.000 0.000 0.216 127 A C 2.471 180.170 177.584 0.190 0.000 1.190 127 A CA 2.243 54.367 52.037 0.144 0.000 0.617 127 A CB -1.003 18.037 19.000 0.065 0.000 0.827 127 A HN 0.563 nan 8.150 nan 0.000 0.443 128 A N 0.081 122.975 122.820 0.125 0.000 1.859 128 A HA -0.221 4.099 4.320 0.000 0.000 0.218 128 A C 2.468 180.159 177.584 0.177 0.000 1.209 128 A CA 2.861 54.974 52.037 0.127 0.000 0.639 128 A CB -1.336 17.707 19.000 0.071 0.000 0.835 128 A HN 0.636 nan 8.150 nan 0.000 0.450 129 S N 0.246 116.033 115.700 0.144 0.000 2.365 129 S HA -0.201 4.269 4.470 0.000 0.000 0.225 129 S C 1.858 176.601 174.600 0.237 0.000 1.039 129 S CA 1.691 59.986 58.200 0.158 0.000 1.033 129 S CB -0.766 62.497 63.200 0.105 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.399 122.764 121.223 0.236 0.000 1.956 130 L HA -0.164 4.176 4.340 0.000 0.000 0.216 130 L C 2.475 179.433 176.870 0.147 0.000 1.073 130 L CA 1.187 56.154 54.840 0.212 0.000 0.762 130 L CB -0.855 41.404 42.059 0.333 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.527 120.206 120.570 0.271 0.000 2.074 131 I HA -0.437 3.733 4.170 0.000 0.000 0.238 131 I C 2.592 178.887 176.117 0.296 0.000 1.037 131 I CA 2.298 63.778 61.300 0.300 0.000 1.301 131 I CB -1.339 36.834 38.000 0.290 0.000 1.016 131 I HN 0.344 nan 8.210 nan 0.000 0.400 132 Y N 1.786 122.184 120.300 0.162 0.000 2.165 132 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 132 Y C 2.643 178.637 175.900 0.156 0.000 1.155 132 Y CA 2.147 60.352 58.100 0.176 0.000 1.164 132 Y CB -0.224 38.309 38.460 0.121 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.540 124.600 122.820 0.399 0.000 1.865 133 A HA -0.245 4.075 4.320 0.000 0.000 0.217 133 A C 2.259 179.840 177.584 -0.006 0.000 1.191 133 A CA 2.204 54.380 52.037 0.233 0.000 0.623 133 A CB -0.706 18.429 19.000 0.226 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.394 118.062 120.500 -0.074 0.000 2.115 134 R HA 0.034 4.374 4.340 0.000 0.000 0.226 134 R C 1.953 178.262 176.300 0.016 0.000 1.100 134 R CA 1.314 57.297 56.100 -0.194 0.000 0.980 134 R CB -0.567 29.390 30.300 -0.572 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.313 123.260 119.950 -0.005 0.000 2.206 135 F HA -0.034 4.493 4.527 0.000 0.000 0.298 135 F C 1.088 176.792 175.800 -0.161 0.000 1.090 135 F CA 1.238 59.262 58.000 0.039 0.000 1.323 135 F CB 0.041 39.060 39.000 0.032 0.000 1.028 135 F HN -0.057 nan 8.300 nan 0.000 0.492 136 T N 0.250 114.630 114.554 -0.291 0.000 4.058 136 T HA 0.334 4.685 4.350 0.000 0.000 0.252 136 T C -0.049 174.447 174.700 -0.340 0.000 1.264 136 T CA -0.494 61.350 62.100 -0.426 0.000 1.094 136 T CB -0.875 67.585 68.868 -0.679 0.000 1.316 136 T HN 0.125 nan 8.240 nan 0.000 0.872 137 R N 2.126 122.408 120.500 -0.364 0.000 2.320 137 R HA 0.467 4.808 4.340 0.000 0.000 0.319 137 R C -2.668 173.347 176.300 -0.476 0.000 0.969 137 R CA -1.691 54.210 56.100 -0.332 0.000 0.857 137 R CB 0.930 31.087 30.300 -0.239 0.000 1.160 137 R HN 0.331 nan 8.270 nan 0.000 0.491 138 P HA 0.191 nan 4.420 nan 0.000 0.274 138 P C -0.702 176.244 177.300 -0.590 0.000 1.256 138 P CA -0.472 61.979 63.100 -1.083 0.000 0.795 138 P CB 0.855 31.766 31.700 -1.315 0.000 1.038 139 T N -2.780 111.482 114.554 -0.488 0.000 2.937 139 T HA 0.674 5.024 4.350 0.000 0.000 0.297 139 T C -0.314 174.403 174.700 0.027 0.000 0.991 139 T CA -0.935 61.058 62.100 -0.178 0.000 0.990 139 T CB 1.065 69.853 68.868 -0.134 0.000 0.991 139 T HN 0.476 nan 8.240 nan 0.000 0.440 140 A N 2.046 124.938 122.820 0.121 0.000 2.566 140 A HA 0.488 4.808 4.320 0.000 0.000 0.245 140 A C 1.450 179.136 177.584 0.169 0.000 1.056 140 A CA 0.107 52.314 52.037 0.283 0.000 0.757 140 A CB -0.420 18.770 19.000 0.316 0.000 0.979 140 A HN 1.379 nan 8.150 nan 0.000 0.508 141 G N 2.215 111.142 108.800 0.211 0.000 3.318 141 G HA2 0.363 4.323 3.960 0.000 0.000 0.230 141 G HA3 0.363 4.323 3.960 0.000 0.000 0.230 141 G C 0.156 175.039 174.900 -0.027 0.000 1.317 141 G CA 0.017 45.166 45.100 0.082 0.000 1.197 141 G HN 0.629 nan 8.290 nan 0.000 0.514 142 V N 0.734 120.608 119.914 -0.068 0.000 2.465 142 V HA 0.419 4.539 4.120 0.000 0.000 0.279 142 V C -0.050 175.902 176.094 -0.236 0.000 1.045 142 V CA -0.897 61.256 62.300 -0.245 0.000 0.938 142 V CB 1.601 33.123 31.823 -0.501 0.000 0.986 142 V HN 0.242 nan 8.190 nan 0.000 0.467 143 L N 5.477 126.510 121.223 -0.317 0.000 2.322 143 L HA 0.676 5.016 4.340 0.000 0.000 0.281 143 L C -0.974 175.783 176.870 -0.189 0.000 1.014 143 L CA 0.114 54.845 54.840 -0.180 0.000 0.815 143 L CB 1.234 43.142 42.059 -0.251 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.490 122.444 119.950 0.006 0.000 2.420 144 F HA 0.442 4.969 4.527 0.000 0.000 0.342 144 F C 0.793 176.706 175.800 0.189 0.000 1.113 144 F CA -0.536 57.452 58.000 -0.020 0.000 1.059 144 F CB 1.443 40.144 39.000 -0.499 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.587 116.434 115.700 0.245 0.000 2.626 145 S HA -0.054 4.417 4.470 0.000 0.000 0.303 145 S C 1.218 176.079 174.600 0.435 0.000 1.256 145 S CA -0.108 58.111 58.200 0.031 0.000 1.069 145 S CB 0.546 63.528 63.200 -0.363 0.000 0.807 145 S HN 0.814 nan 8.310 nan 0.000 0.500 146 S N 2.666 118.719 115.700 0.588 0.000 2.440 146 S HA -0.048 4.422 4.470 0.000 0.000 0.238 146 S C 0.742 175.605 174.600 0.437 0.000 1.010 146 S CA 0.329 58.797 58.200 0.447 0.000 0.972 146 S CB -0.329 62.972 63.200 0.169 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.126 120.527 120.500 0.256 0.000 2.867 147 R HA 0.640 4.980 4.340 0.000 0.000 0.268 147 R C -0.448 175.692 176.300 -0.267 0.000 1.014 147 R CA -0.651 55.423 56.100 -0.044 0.000 0.946 147 R CB 1.350 31.601 30.300 -0.083 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.615 119.891 119.600 -0.539 0.000 2.706 148 M HA 0.625 5.105 4.480 0.000 0.000 0.304 148 M C 0.014 176.031 176.300 -0.471 0.000 1.217 148 M CA -1.242 53.764 55.300 -0.490 0.000 0.922 148 M CB 1.977 34.167 32.600 -0.684 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.581 119.065 119.914 -0.447 0.000 2.971 149 V HA 0.666 4.786 4.120 0.000 0.000 0.309 149 V C -1.444 174.371 176.094 -0.466 0.000 1.130 149 V CA -0.773 61.226 62.300 -0.502 0.000 0.964 149 V CB 2.265 33.749 31.823 -0.566 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.390 124.639 120.570 -0.534 0.000 2.362 150 I HA 0.789 4.960 4.170 0.000 0.000 0.289 150 I C 0.030 175.995 176.117 -0.253 0.000 0.994 150 I CA -0.051 60.979 61.300 -0.449 0.000 1.158 150 I CB 1.692 39.233 38.000 -0.764 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.574 119.186 115.700 -0.146 0.000 2.587 151 S HA 0.398 4.868 4.470 0.000 0.000 0.269 151 S C -1.562 173.073 174.600 0.058 0.000 1.154 151 S CA -1.045 57.110 58.200 -0.074 0.000 0.824 151 S CB 1.989 65.059 63.200 -0.217 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.261 121.734 120.400 0.123 0.000 2.317 152 D HA 0.551 5.191 4.640 0.000 0.000 0.252 152 D C -0.902 175.532 176.300 0.223 0.000 1.174 152 D CA 0.419 54.503 54.000 0.140 0.000 0.866 152 D CB 0.446 41.308 40.800 0.103 0.000 1.127 152 D HN 0.464 nan 8.370 nan 0.000 0.467 153 F N 0.986 120.961 119.950 0.042 0.000 2.551 153 F HA 0.276 4.803 4.527 0.000 0.000 0.316 153 F C 0.546 176.360 175.800 0.024 0.000 1.089 153 F CA -0.974 57.052 58.000 0.044 0.000 0.915 153 F CB 1.462 40.493 39.000 0.051 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.914 123.666 120.200 -0.748 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 -0.146 0.000 1.328 154 E CA 1.398 57.507 56.400 -0.486 0.000 0.712 154 E CB -1.205 28.140 29.700 -0.592 0.000 1.107 154 E HN 1.320 nan 8.360 nan 0.000 0.347 155 G N -2.084 106.665 108.800 -0.084 0.000 2.143 155 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 155 G HA3 -0.264 3.696 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 0.836 45.919 45.100 -0.029 0.000 0.689 155 G HN 0.866 nan 8.290 nan 0.000 0.522 156 K N -0.522 119.901 120.400 0.039 0.000 2.527 156 K HA 0.862 5.182 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 -1.216 55.098 56.287 0.044 0.000 0.826 156 K CB 1.646 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 0.307 nan 4.420 nan 0.000 0.268 157 P C -0.654 176.665 177.300 0.032 0.000 1.204 157 P CA 0.125 63.258 63.100 0.055 0.000 0.768 157 P CB 0.935 32.670 31.700 0.059 0.000 0.842 158 T N 3.182 117.748 114.554 0.020 0.000 2.886 158 T HA 0.387 4.737 4.350 0.000 0.000 0.292 158 T C -0.597 174.055 174.700 -0.079 0.000 1.012 158 T CA -0.542 61.545 62.100 -0.022 0.000 0.982 158 T CB 0.901 69.772 68.868 0.003 0.000 1.018 158 T HN 0.130 nan 8.240 nan 0.000 0.451 159 L N 5.249 126.425 121.223 -0.080 0.000 2.331 159 L HA 0.670 5.010 4.340 0.000 0.000 0.278 159 L C -0.360 176.443 176.870 -0.112 0.000 1.106 159 L CA 0.272 55.017 54.840 -0.159 0.000 0.824 159 L CB -0.028 41.944 42.059 -0.145 0.000 1.142 159 L HN 0.700 nan 8.230 nan 0.000 0.443 160 M N 4.699 124.223 119.600 -0.126 0.000 2.618 160 M HA 0.728 5.208 4.480 0.000 0.000 0.281 160 M C -1.138 175.177 176.300 0.026 0.000 1.267 160 M CA -0.870 54.402 55.300 -0.046 0.000 0.845 160 M CB 2.316 34.919 32.600 0.006 0.000 1.732 160 M HN 0.594 nan 8.290 nan 0.000 0.461 161 M N 0.459 120.037 119.600 -0.036 0.000 2.843 161 M HA 0.853 5.333 4.480 0.000 0.000 0.273 161 M C -1.399 174.679 176.300 -0.369 0.000 1.286 161 M CA -0.616 54.627 55.300 -0.096 0.000 0.807 161 M CB 2.026 34.620 32.600 -0.009 0.000 1.684 161 M HN 0.746 nan 8.290 nan 0.000 0.458 162 R N 0.075 120.266 120.500 -0.515 0.000 2.668 162 R HA 0.890 5.230 4.340 0.000 0.000 0.272 162 R C -2.000 174.279 176.300 -0.034 0.000 1.019 162 R CA -0.921 54.943 56.100 -0.392 0.000 0.894 162 R CB 1.268 31.214 30.300 -0.591 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.505 122.722 121.223 -0.010 0.000 2.325 163 L HA 0.815 5.156 4.340 0.000 0.000 0.278 163 L C -0.284 176.616 176.870 0.048 0.000 1.023 163 L CA -0.948 53.839 54.840 -0.089 0.000 0.811 163 L CB 2.039 43.825 42.059 -0.455 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.914 124.516 122.820 -0.364 0.000 2.343 164 A HA 0.516 4.836 4.320 0.000 0.000 0.316 164 A C -0.756 176.625 177.584 -0.338 0.000 1.104 164 A CA -0.633 51.118 52.037 -0.477 0.000 0.768 164 A CB 1.142 19.447 19.000 -1.160 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.272 120.786 118.700 -0.310 0.000 2.475 165 N HA 0.136 4.876 4.740 0.000 0.000 0.267 165 N C 0.171 175.526 175.510 -0.257 0.000 1.169 165 N CA -0.132 52.721 53.050 -0.329 0.000 0.947 165 N CB 0.513 38.661 38.487 -0.565 0.000 1.061 165 N HN 0.602 nan 8.380 nan 0.000 0.466 166 L N 2.491 123.612 121.223 -0.171 0.000 2.611 166 L HA 0.218 4.558 4.340 0.000 0.000 0.229 166 L C 0.609 177.423 176.870 -0.093 0.000 1.137 166 L CA 0.209 54.967 54.840 -0.137 0.000 0.901 166 L CB -0.062 41.937 42.059 -0.099 0.000 1.098 166 L HN 0.422 nan 8.230 nan 0.000 0.456 167 R N -1.515 118.932 120.500 -0.089 0.000 2.855 167 R HA 0.354 4.694 4.340 0.000 0.000 0.266 167 R C 0.453 176.701 176.300 -0.087 0.000 1.034 167 R CA -0.897 55.168 56.100 -0.059 0.000 0.944 167 R CB 1.322 31.625 30.300 0.005 0.000 1.219 167 R HN -0.206 nan 8.270 nan 0.000 0.474 168 I N 0.193 120.718 120.570 -0.074 0.000 2.500 168 I HA -0.025 4.145 4.170 0.000 0.000 0.252 168 I C 0.295 176.358 176.117 -0.089 0.000 1.142 168 I CA 0.853 62.104 61.300 -0.082 0.000 1.451 168 I CB -0.549 37.413 38.000 -0.063 0.000 1.093 168 I HN 0.446 nan 8.210 nan 0.000 0.430 169 E N 1.930 122.093 120.200 -0.062 0.000 2.422 169 E HA 0.155 4.505 4.350 0.000 0.000 0.260 169 E C -0.055 176.433 176.600 -0.186 0.000 1.108 169 E CA 0.122 56.483 56.400 -0.065 0.000 0.943 169 E CB 0.156 29.882 29.700 0.043 0.000 0.961 169 E HN 0.315 nan 8.360 nan 0.000 0.443 170 Q N 1.117 120.799 119.800 -0.197 0.000 2.257 170 Q HA 0.554 4.894 4.340 0.000 0.000 0.262 170 Q C -0.286 175.561 176.000 -0.255 0.000 0.997 170 Q CA -0.676 54.992 55.803 -0.225 0.000 0.873 170 Q CB 1.769 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 2.686 123.164 120.570 -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 0.146 0.000 0.992 171 I CA -0.995 60.317 61.300 0.021 0.000 1.154 171 I CB 1.155 39.309 38.000 0.256 0.000 1.315 171 I HN 0.557 nan 8.210 nan 0.000 0.448 172 I N 2.787 123.453 120.570 0.160 0.000 2.437 172 I HA 0.375 4.545 4.170 0.000 0.000 0.298 172 I C 0.477 176.662 176.117 0.113 0.000 0.984 172 I CA -0.496 60.877 61.300 0.121 0.000 1.214 172 I CB 1.489 39.543 38.000 0.090 0.000 1.365 172 I HN 0.852 nan 8.210 nan 0.000 0.469 173 E N 2.605 122.841 120.200 0.060 0.000 2.199 173 E HA -0.268 4.082 4.350 0.000 0.000 0.208 173 E C -0.476 176.152 176.600 0.047 0.000 1.310 173 E CA 0.453 56.875 56.400 0.036 0.000 0.709 173 E CB -1.797 27.919 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 0.078 0.000 2.371 174 A HA 0.504 4.824 4.320 0.000 0.000 0.257 174 A C 0.137 177.759 177.584 0.063 0.000 1.089 174 A CA 0.415 52.480 52.037 0.047 0.000 0.794 174 A CB 0.617 19.817 19.000 0.333 0.000 1.029 174 A HN 0.636 nan 8.150 nan 0.000 0.488 175 D N -1.043 119.314 120.400 -0.072 0.000 2.599 175 D HA 0.531 5.171 4.640 0.000 0.000 0.252 175 D C -1.355 174.896 176.300 -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 42.214 40.800 0.028 0.000 1.401 175 D HN 0.679 nan 8.370 nan 0.000 0.429 176 V N 0.032 119.888 119.914 -0.096 0.000 2.925 176 V HA 0.500 4.620 4.120 0.000 0.000 0.311 176 V C -1.637 174.321 176.094 -0.225 0.000 1.104 176 V CA -0.447 61.772 62.300 -0.136 0.000 0.954 176 V CB 2.073 33.716 31.823 -0.299 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.537 124.627 119.070 0.033 0.000 2.489 177 H HA 0.483 5.039 4.556 0.000 0.000 0.343 177 H C -1.246 174.124 175.328 0.069 0.000 1.086 177 H CA -0.614 55.467 56.048 0.054 0.000 1.198 177 H CB 2.235 32.037 29.762 0.066 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.862 126.185 121.223 0.166 0.000 2.301 178 L HA 0.259 4.599 4.340 0.000 0.000 0.278 178 L C -0.956 176.005 176.870 0.150 0.000 1.022 178 L CA -0.629 54.299 54.840 0.146 0.000 0.854 178 L CB 0.702 42.811 42.059 0.083 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.876 125.882 119.914 0.155 0.000 2.384 179 V HA 0.354 4.474 4.120 0.000 0.000 0.287 179 V C -0.133 175.962 176.094 0.002 0.000 1.020 179 V CA -0.828 61.532 62.300 0.101 0.000 0.850 179 V CB 1.669 33.561 31.823 0.114 0.000 0.987 179 V HN 0.625 nan 8.190 nan 0.000 0.436 180 L N 7.717 128.913 121.223 -0.045 0.000 2.319 180 L HA 0.589 4.930 4.340 0.000 0.000 0.280 180 L C -0.385 176.297 176.870 -0.314 0.000 1.099 180 L CA 0.591 55.239 54.840 -0.320 0.000 0.828 180 L CB 1.164 43.090 42.059 -0.223 0.000 1.150 180 L HN 0.415 nan 8.230 nan 0.000 0.442 181 V N 6.572 126.201 119.914 -0.475 0.000 2.495 181 V HA 0.792 4.912 4.120 0.000 0.000 0.298 181 V C -0.059 175.850 176.094 -0.308 0.000 1.031 181 V CA -0.552 61.469 62.300 -0.464 0.000 0.871 181 V CB 1.429 32.825 31.823 -0.711 0.000 0.988 181 V HN 1.034 nan 8.190 nan 0.000 0.432 182 R N 2.122 122.518 120.500 -0.173 0.000 2.741 182 R HA 0.655 4.995 4.340 0.000 0.000 0.274 182 R C -1.272 174.978 176.300 -0.084 0.000 1.029 182 R CA -0.789 55.246 56.100 -0.108 0.000 0.880 182 R CB 1.430 31.668 30.300 -0.104 0.000 1.264 182 R HN 0.430 nan 8.270 nan 0.000 0.465 183 S N 0.143 115.788 115.700 -0.092 0.000 2.554 183 S HA 0.373 4.843 4.470 0.000 0.000 0.278 183 S C -0.778 173.683 174.600 -0.231 0.000 1.242 183 S CA -0.779 57.326 58.200 -0.158 0.000 1.051 183 S CB 1.037 64.173 63.200 -0.108 0.000 0.986 183 S HN 0.469 nan 8.310 nan 0.000 0.502 184 E N 0.975 120.890 120.200 -0.475 0.000 2.433 184 E HA 0.494 4.844 4.350 0.000 0.000 0.273 184 E C -1.208 175.088 176.600 -0.507 0.000 0.950 184 E CA -0.918 55.186 56.400 -0.493 0.000 0.796 184 E CB 1.313 30.675 29.700 -0.563 0.000 1.330 184 E HN 0.271 nan 8.360 nan 0.000 0.455 185 I N 1.463 121.892 120.570 -0.236 0.000 2.406 185 I HA 0.186 4.356 4.170 0.000 0.000 0.290 185 I C 0.464 176.621 176.117 0.065 0.000 0.999 185 I CA -0.462 60.795 61.300 -0.072 0.000 1.124 185 I CB 1.299 39.286 38.000 -0.021 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.312 120.149 115.700 0.228 0.000 2.593 186 S HA 0.105 4.575 4.470 0.000 0.000 0.269 186 S C 1.240 175.916 174.600 0.127 0.000 1.334 186 S CA 0.014 58.363 58.200 0.248 0.000 1.015 186 S CB 0.797 64.157 63.200 0.266 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.287 121.147 119.800 0.100 0.000 2.112 187 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 187 Q C 1.513 177.547 176.000 0.057 0.000 0.987 187 Q CA 2.055 57.897 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 -0.340 119.895 120.200 0.060 0.000 2.463 188 E HA -0.022 4.328 4.350 0.000 0.000 0.201 188 E C 0.844 177.477 176.600 0.056 0.000 1.045 188 E CA 0.727 57.156 56.400 0.048 0.000 0.872 188 E CB -0.262 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 -0.733 108.111 108.800 0.073 0.000 2.198 189 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 189 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 189 G C 0.257 175.210 174.900 0.088 0.000 1.042 189 G CA 0.319 45.461 45.100 0.069 0.000 0.791 189 G HN 0.454 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 5.239 4.480 0.000 0.000 0.356 190 M C 0.639 177.094 176.300 0.258 0.000 1.303 190 M CA -0.112 55.300 55.300 0.187 0.000 1.116 190 M CB 1.344 34.059 32.600 0.192 0.000 1.632 190 M HN 1.339 nan 8.290 nan 0.000 0.469 191 V N 7.704 127.712 119.914 0.156 0.000 2.288 191 V HA 0.716 4.836 4.120 0.000 0.000 0.266 191 V C -0.672 175.471 176.094 0.081 0.000 1.048 191 V CA -0.507 61.821 62.300 0.046 0.000 0.842 191 V CB -0.945 30.876 31.823 -0.003 0.000 1.064 191 V HN 0.986 nan 8.190 nan 0.000 0.472 192 F N 5.183 125.143 119.950 0.017 0.000 2.613 192 F HA 0.786 5.313 4.527 0.000 0.000 0.342 192 F C 0.001 175.819 175.800 0.030 0.000 1.066 192 F CA -1.461 56.550 58.000 0.019 0.000 1.002 192 F CB 0.982 39.995 39.000 0.020 0.000 1.319 192 F HN 0.052 nan 8.300 nan 0.000 0.495 193 R N 2.153 122.801 120.500 0.245 0.000 2.221 193 R HA 0.392 4.732 4.340 0.000 0.000 0.327 193 R C -0.690 175.853 176.300 0.406 0.000 1.033 193 R CA -0.480 55.722 56.100 0.169 0.000 0.887 193 R CB 1.340 31.721 30.300 0.135 0.000 1.057 193 R HN 0.812 nan 8.270 nan 0.000 0.455 194 R N 2.657 123.340 120.500 0.305 0.000 2.732 194 R HA 0.448 4.788 4.340 0.000 0.000 0.278 194 R C -0.838 175.671 176.300 0.348 0.000 0.976 194 R CA -0.514 55.842 56.100 0.427 0.000 0.963 194 R CB 1.151 31.680 30.300 0.383 0.000 1.150 194 R HN 0.388 nan 8.270 nan 0.000 0.478 195 F N 1.922 121.840 119.950 -0.054 0.000 2.427 195 F HA 0.328 4.855 4.527 0.000 0.000 0.346 195 F C -0.145 175.548 175.800 -0.177 0.000 1.120 195 F CA -0.850 57.112 58.000 -0.062 0.000 1.033 195 F CB 1.561 40.533 39.000 -0.048 0.000 1.126 195 F HN 0.489 nan 8.300 nan 0.000 0.462 196 H N 1.546 120.692 119.070 0.126 0.000 2.539 196 H HA 0.192 4.748 4.556 0.000 0.000 0.332 196 H C -0.592 174.786 175.328 0.084 0.000 1.031 196 H CA -0.753 55.354 56.048 0.099 0.000 1.206 196 H CB 1.053 30.849 29.762 0.057 0.000 1.446 196 H HN 0.508 nan 8.280 nan 0.000 0.496 197 D N 2.863 123.382 120.400 0.199 0.000 2.399 197 D HA 0.103 4.744 4.640 0.000 0.000 0.241 197 D C -0.232 176.156 176.300 0.147 0.000 1.133 197 D CA 0.253 54.357 54.000 0.174 0.000 0.890 197 D CB 1.279 42.181 40.800 0.170 0.000 1.201 197 D HN 0.346 nan 8.370 nan 0.000 0.432 198 L N 1.876 123.147 121.223 0.080 0.000 2.325 198 L HA 0.200 4.541 4.340 0.000 0.000 0.281 198 L C 0.356 177.326 176.870 0.166 0.000 1.004 198 L CA -0.767 54.050 54.840 -0.038 0.000 0.823 198 L CB 1.745 43.492 42.059 -0.520 0.000 1.236 198 L HN 0.185 nan 8.230 nan 0.000 0.415 199 T N 4.515 119.260 114.554 0.319 0.000 2.871 199 T HA 0.227 4.577 4.350 0.000 0.000 0.296 199 T C 0.190 175.066 174.700 0.293 0.000 0.998 199 T CA 0.081 62.336 62.100 0.258 0.000 1.162 199 T CB 0.059 69.053 68.868 0.209 0.000 0.947 199 T HN 0.271 nan 8.240 nan 0.000 0.536 200 L N 3.266 124.590 121.223 0.169 0.000 2.322 200 L HA 0.333 4.673 4.340 0.000 0.000 0.279 200 L C 2.200 179.130 176.870 0.100 0.000 1.036 200 L CA -0.866 54.052 54.840 0.130 0.000 0.807 200 L CB 1.344 43.451 42.059 0.080 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.420 114.180 114.554 0.077 0.000 2.881 201 T HA -0.154 4.196 4.350 0.000 0.000 0.270 201 T C 0.860 175.621 174.700 0.102 0.000 1.068 201 T CA 0.922 63.066 62.100 0.073 0.000 1.131 201 T CB -0.001 68.897 68.868 0.051 0.000 0.871 201 T HN 0.589 nan 8.240 nan 0.000 0.479 202 R N -0.182 120.408 120.500 0.150 0.000 2.531 202 R HA 0.433 4.773 4.340 0.000 0.000 0.293 202 R C 0.170 176.683 176.300 0.354 0.000 1.124 202 R CA 0.098 56.329 56.100 0.217 0.000 0.945 202 R CB 1.469 31.906 30.300 0.228 0.000 1.195 202 R HN 0.117 nan 8.270 nan 0.000 0.433 203 S N 2.841 118.688 115.700 0.246 0.000 2.506 203 S HA 0.299 4.769 4.470 0.000 0.000 0.219 203 S C 0.309 175.077 174.600 0.281 0.000 1.031 203 S CA -0.066 58.257 58.200 0.204 0.000 0.911 203 S CB 0.393 63.618 63.200 0.042 0.000 0.812 203 S HN 0.446 nan 8.310 nan 0.000 0.497 204 R N 1.863 122.475 120.500 0.185 0.000 2.532 204 R HA 0.515 4.855 4.340 0.000 0.000 0.295 204 R C -1.173 175.050 176.300 -0.130 0.000 0.968 204 R CA -0.154 55.996 56.100 0.085 0.000 0.916 204 R CB 1.518 31.829 30.300 0.018 0.000 1.124 204 R HN 0.266 nan 8.270 nan 0.000 0.463 205 S N 3.983 119.524 115.700 -0.265 0.000 2.746 205 S HA 0.376 4.846 4.470 0.000 0.000 0.273 205 S C -2.127 172.367 174.600 -0.177 0.000 1.172 205 S CA -1.403 56.521 58.200 -0.461 0.000 1.116 205 S CB 1.383 63.942 63.200 -1.068 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.132 nan 4.420 nan 0.000 0.220 206 P C -0.095 177.195 177.300 -0.016 0.000 1.148 206 P CA 0.955 64.028 63.100 -0.045 0.000 0.803 206 P CB 0.107 31.781 31.700 -0.044 0.000 0.782 207 I N -1.279 119.271 120.570 -0.033 0.000 2.623 207 I HA 0.192 4.362 4.170 0.000 0.000 0.275 207 I C -0.649 175.494 176.117 0.043 0.000 1.108 207 I CA -1.021 60.281 61.300 0.002 0.000 1.120 207 I CB 0.762 38.745 38.000 -0.027 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.516 125.432 119.950 -0.057 0.000 2.424 208 F HA 0.364 4.891 4.527 0.000 0.000 0.356 208 F C 0.988 176.774 175.800 -0.023 0.000 1.110 208 F CA -0.252 57.734 58.000 -0.023 0.000 1.161 208 F CB 1.036 40.124 39.000 0.146 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.184 119.629 115.700 -0.425 0.000 2.648 209 S HA 0.255 4.726 4.470 0.000 0.000 0.270 209 S C 0.654 174.969 174.600 -0.476 0.000 1.082 209 S CA -0.012 57.921 58.200 -0.445 0.000 1.116 209 S CB 0.234 63.313 63.200 -0.202 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.026 120.975 121.223 -0.370 0.000 3.383 210 L HA 0.565 4.905 4.340 0.000 0.000 0.169 210 L C 0.494 177.331 176.870 -0.054 0.000 1.161 210 L CA -0.021 54.716 54.840 -0.172 0.000 0.847 210 L CB -0.137 41.970 42.059 0.079 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.129 114.729 115.700 0.263 0.000 2.549 211 S HA 0.587 5.057 4.470 0.000 0.000 0.280 211 S C -2.487 172.474 174.600 0.602 0.000 1.109 211 S CA -0.373 58.069 58.200 0.402 0.000 0.905 211 S CB 1.932 65.274 63.200 0.236 0.000 1.081 211 S HN 0.226 nan 8.310 nan 0.000 0.477 212 W N 3.494 124.964 121.300 0.282 0.000 2.830 212 W HA 0.530 5.190 4.660 0.000 0.000 0.335 212 W C -1.438 175.069 176.519 -0.021 0.000 1.043 212 W CA -0.755 56.645 57.345 0.092 0.000 1.239 212 W CB 1.155 30.539 29.460 -0.127 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.757 120.518 114.554 0.346 0.000 2.753 213 T HA 0.391 4.741 4.350 0.000 0.000 0.297 213 T C -0.138 174.533 174.700 -0.048 0.000 0.981 213 T CA -0.300 61.805 62.100 0.009 0.000 0.956 213 T CB 0.596 69.463 68.868 -0.002 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.277 125.012 119.914 -0.298 0.000 2.607 214 V HA 0.534 4.654 4.120 0.000 0.000 0.289 214 V C 0.129 176.137 176.094 -0.143 0.000 1.053 214 V CA -0.610 61.505 62.300 -0.309 0.000 0.996 214 V CB 0.929 32.457 31.823 -0.492 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.607 123.160 119.600 -0.078 0.000 2.386 215 M HA 0.425 4.905 4.480 0.000 0.000 0.293 215 M C -1.160 175.158 176.300 0.030 0.000 1.120 215 M CA -0.527 54.734 55.300 -0.065 0.000 0.909 215 M CB 2.295 34.792 32.600 -0.171 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.832 122.868 119.070 -0.057 0.000 2.725 216 H HA 0.468 5.024 4.556 0.000 0.000 0.283 216 H C -2.655 172.670 175.328 -0.005 0.000 1.110 216 H CA -1.717 54.324 56.048 -0.012 0.000 1.289 216 H CB 1.071 30.835 29.762 0.002 0.000 1.400 216 H HN 0.220 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 63.481 63.100 -0.267 0.000 0.763 217 P CB 1.154 32.764 31.700 -0.150 0.000 0.806 218 I N 3.239 123.676 120.570 -0.222 0.000 2.328 218 I HA 0.267 4.437 4.170 0.000 0.000 0.287 218 I C 0.580 176.702 176.117 0.007 0.000 1.012 218 I CA -0.317 60.930 61.300 -0.089 0.000 1.195 218 I CB 1.219 39.262 38.000 0.072 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.438 123.793 120.400 -0.076 0.000 2.867 219 D HA 0.145 4.785 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 -0.546 53.260 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 -1.325 117.225 119.070 -0.867 0.000 2.541 220 H HA -0.039 4.517 4.556 0.000 0.000 0.289 220 H C 0.542 175.652 175.328 -0.362 0.000 1.054 220 H CA 1.194 56.639 56.048 -1.004 0.000 1.250 220 H CB -0.453 28.906 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.246 119.223 119.070 -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 -0.087 55.963 56.048 0.003 0.000 1.197 221 H CB 0.681 30.463 29.762 0.034 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.752 117.563 115.700 0.185 0.000 2.510 222 S HA 0.026 4.497 4.470 0.000 0.000 0.279 222 S C -1.687 173.064 174.600 0.252 0.000 1.284 222 S CA -1.458 56.927 58.200 0.309 0.000 1.059 222 S CB 0.723 64.145 63.200 0.370 0.000 0.901 222 S HN 0.098 nan 8.310 nan 0.000 0.491 223 P HA 0.002 nan 4.420 nan 0.000 0.231 223 P C 0.591 177.918 177.300 0.045 0.000 1.158 223 P CA 0.782 63.864 63.100 -0.031 0.000 0.763 223 P CB -0.224 31.246 31.700 -0.383 0.000 0.805 224 I N -6.894 113.785 120.570 0.181 0.000 3.877 224 I HA 0.265 4.435 4.170 0.000 0.000 0.332 224 I C 0.026 176.286 176.117 0.239 0.000 1.525 224 I CA -1.010 60.412 61.300 0.203 0.000 1.146 224 I CB -0.580 37.569 38.000 0.248 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.226 123.596 120.300 0.116 0.000 2.610 225 Y HA 0.374 4.924 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 0.662 58.821 58.100 0.098 0.000 1.465 225 Y CB 0.587 39.102 38.460 0.090 0.000 1.283 225 Y HN 0.480 nan 8.280 nan 0.000 0.563 226 G N 4.416 112.820 108.800 -0.661 0.000 2.395 226 G HA2 -0.319 3.641 3.960 0.000 0.000 0.300 226 G HA3 -0.319 3.641 3.960 0.000 0.000 0.300 226 G C -0.298 174.511 174.900 -0.152 0.000 0.998 226 G CA 0.603 45.412 45.100 -0.484 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.039 120.229 120.200 -0.016 0.000 2.187 227 E HA 0.663 5.013 4.350 0.000 0.000 0.268 227 E C 0.936 177.583 176.600 0.078 0.000 0.896 227 E CA -0.028 56.408 56.400 0.061 0.000 0.766 227 E CB 1.114 30.906 29.700 0.153 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.571 115.089 114.554 -0.061 0.000 2.867 228 T HA 0.177 4.527 4.350 0.000 0.000 0.286 228 T C 0.922 175.463 174.700 -0.265 0.000 1.022 228 T CA -0.424 61.491 62.100 -0.308 0.000 0.933 228 T CB 0.541 69.221 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 -0.574 0.000 2.084 229 D HA -0.099 4.541 4.640 0.000 0.000 0.196 229 D C 2.592 178.847 176.300 -0.076 0.000 0.985 229 D CA 2.038 55.894 54.000 -0.239 0.000 0.826 229 D CB -0.752 39.796 40.800 -0.421 0.000 0.978 229 D HN 0.815 nan 8.370 nan 0.000 0.456 230 E N -0.001 120.118 120.200 -0.135 0.000 2.065 230 E HA -0.274 4.076 4.350 0.000 0.000 0.201 230 E C 2.084 178.665 176.600 -0.033 0.000 1.016 230 E CA 2.939 59.293 56.400 -0.077 0.000 0.818 230 E CB -1.986 27.659 29.700 -0.091 0.000 0.749 230 E HN 0.634 nan 8.360 nan 0.000 0.453 231 T N -0.793 113.744 114.554 -0.028 0.000 2.833 231 T HA -0.025 4.325 4.350 0.000 0.000 0.269 231 T C 2.174 176.898 174.700 0.040 0.000 1.054 231 T CA 1.330 63.433 62.100 0.004 0.000 1.135 231 T CB -0.270 68.602 68.868 0.007 0.000 0.869 231 T HN 0.355 nan 8.240 nan 0.000 0.466 232 L N 0.264 121.539 121.223 0.085 0.000 2.023 232 L HA 0.024 4.364 4.340 0.000 0.000 0.205 232 L C 3.322 180.229 176.870 0.063 0.000 1.073 232 L CA 1.279 56.192 54.840 0.123 0.000 0.745 232 L CB -0.411 41.801 42.059 0.256 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 0.042 0.000 2.117 233 R HA -0.197 4.143 4.340 0.000 0.000 0.243 233 R C 1.950 178.241 176.300 -0.014 0.000 1.143 233 R CA 1.602 57.694 56.100 -0.014 0.000 0.968 233 R CB -0.594 29.694 30.300 -0.020 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 0.005 0.000 2.309 234 N HA -0.087 4.653 4.740 0.000 0.000 0.182 234 N C 1.239 176.763 175.510 0.024 0.000 1.018 234 N CA 1.518 54.574 53.050 0.010 0.000 0.876 234 N CB -0.020 38.468 38.487 0.001 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.630 115.084 115.700 0.024 0.000 2.597 235 S HA 0.032 4.502 4.470 0.000 0.000 0.224 235 S C 0.243 174.888 174.600 0.075 0.000 0.955 235 S CA -0.370 57.841 58.200 0.020 0.000 0.933 235 S CB -0.335 62.859 63.200 -0.009 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.764 121.813 119.070 -0.036 0.000 2.527 236 H HA -0.168 4.388 4.556 0.000 0.000 0.321 236 H C -0.475 174.809 175.328 -0.073 0.000 1.092 236 H CA 0.728 56.752 56.048 -0.039 0.000 1.118 236 H CB -1.685 28.053 29.762 -0.040 0.000 1.536 236 H HN 0.692 nan 8.280 nan 0.000 0.407 237 S N 0.944 116.648 115.700 0.007 0.000 2.480 237 S HA 0.658 5.128 4.470 0.000 0.000 0.286 237 S C 0.179 174.673 174.600 -0.176 0.000 1.180 237 S CA -0.839 57.294 58.200 -0.111 0.000 1.075 237 S CB 2.722 65.822 63.200 -0.167 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.865 120.886 120.200 -0.298 0.000 2.355 238 E HA 0.617 4.967 4.350 0.000 0.000 0.261 238 E C -1.500 174.761 176.600 -0.564 0.000 0.943 238 E CA -0.875 55.386 56.400 -0.231 0.000 0.806 238 E CB 1.166 30.812 29.700 -0.090 0.000 1.286 238 E HN 0.603 nan 8.360 nan 0.000 0.424 239 F N 1.125 121.081 119.950 0.009 0.000 2.507 239 F HA 0.341 4.868 4.527 0.000 0.000 0.328 239 F C -0.809 175.002 175.800 0.018 0.000 1.136 239 F CA -0.919 57.100 58.000 0.032 0.000 0.930 239 F CB 1.257 40.316 39.000 0.099 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.698 125.985 121.223 0.107 0.000 2.307 240 L HA 0.772 5.113 4.340 0.000 0.000 0.284 240 L C -1.078 175.855 176.870 0.104 0.000 1.023 240 L CA -0.800 54.057 54.840 0.027 0.000 0.810 240 L CB 1.581 43.616 42.059 -0.040 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.130 126.090 119.914 0.078 0.000 2.384 241 V HA 0.453 4.573 4.120 0.000 0.000 0.287 241 V C -0.538 175.679 176.094 0.205 0.000 1.020 241 V CA -0.651 61.758 62.300 0.181 0.000 0.850 241 V CB 1.469 33.469 31.823 0.295 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.325 127.700 121.223 0.253 0.000 2.305 242 L HA 0.691 5.031 4.340 0.000 0.000 0.284 242 L C -1.067 176.015 176.870 0.353 0.000 1.013 242 L CA -0.212 54.800 54.840 0.286 0.000 0.819 242 L CB 1.208 43.381 42.059 0.190 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.711 124.828 119.950 0.279 0.000 2.480 243 F HA 0.832 5.359 4.527 0.000 0.000 0.329 243 F C -0.273 175.669 175.800 0.237 0.000 1.091 243 F CA 0.267 58.385 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 1.975 115.967 114.554 -0.936 0.000 2.853 244 T HA 0.867 5.217 4.350 0.000 0.000 0.311 244 T C -0.775 173.511 174.700 -0.690 0.000 1.307 244 T CA -0.316 61.476 62.100 -0.512 0.000 1.019 244 T CB 1.290 70.117 68.868 -0.069 0.000 1.264 244 T HN 1.406 nan 8.240 nan 0.000 0.497 245 G N 0.262 108.950 108.800 -0.187 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 -2.061 172.956 174.900 0.194 0.000 1.467 245 G CA -0.914 44.192 45.100 0.009 0.000 0.804 245 G HN 1.185 nan 8.290 nan 0.000 0.535 246 H N 0.317 119.463 119.070 0.127 0.000 2.640 246 H HA 0.510 5.066 4.556 0.000 0.000 0.297 246 H C -0.312 175.126 175.328 0.183 0.000 1.073 246 H CA -0.513 55.629 56.048 0.156 0.000 1.305 246 H CB 0.534 30.360 29.762 0.107 0.000 1.404 246 H HN 0.451 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 0.700 175.980 175.328 -0.080 0.000 1.074 247 H CA 0.296 56.348 56.048 0.008 0.000 1.406 247 H CB 0.732 30.577 29.762 0.138 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.436 123.718 120.200 0.137 0.000 2.085 248 E HA -0.193 4.157 4.350 0.000 0.000 0.194 248 E C 2.035 178.672 176.600 0.061 0.000 0.994 248 E CA 1.218 57.695 56.400 0.128 0.000 0.801 248 E CB 0.197 29.932 29.700 0.058 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.819 123.684 122.820 0.075 0.000 1.896 249 A HA -0.223 4.097 4.320 0.000 0.000 0.220 249 A C 1.822 179.099 177.584 -0.512 0.000 1.206 249 A CA 1.806 53.587 52.037 -0.427 0.000 0.647 249 A CB -0.886 17.466 19.000 -1.080 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.792 118.132 119.950 -0.043 0.000 2.749 250 F HA 0.468 4.995 4.527 0.000 0.000 0.300 250 F C 1.591 177.371 175.800 -0.033 0.000 1.103 250 F CA 0.434 58.389 58.000 -0.075 0.000 1.342 250 F CB 0.087 39.002 39.000 -0.142 0.000 1.098 250 F HN 0.349 nan 8.300 nan 0.000 0.586 251 A N 0.820 123.690 122.820 0.083 0.000 2.799 251 A HA -0.281 4.040 4.320 0.000 0.000 0.287 251 A C 0.290 177.895 177.584 0.034 0.000 1.484 251 A CA 1.176 53.292 52.037 0.133 0.000 0.813 251 A CB -2.193 16.917 19.000 0.184 0.000 1.009 251 A HN 0.573 nan 8.150 nan 0.000 0.545 252 Q N -0.574 119.116 119.800 -0.183 0.000 2.377 252 Q HA 0.378 4.718 4.340 0.000 0.000 0.279 252 Q C -0.442 175.474 176.000 -0.139 0.000 1.049 252 Q CA -0.872 54.890 55.803 -0.067 0.000 0.825 252 Q CB 1.086 29.856 28.738 0.054 0.000 1.401 252 Q HN 0.609 nan 8.270 nan 0.000 0.404 253 N N 0.655 119.360 118.700 0.009 0.000 2.441 253 N HA 0.207 4.947 4.740 0.000 0.000 0.251 253 N C -0.657 174.929 175.510 0.127 0.000 1.242 253 N CA 0.414 53.519 53.050 0.092 0.000 0.898 253 N CB 0.958 39.536 38.487 0.152 0.000 1.100 253 N HN 0.346 nan 8.380 nan 0.000 0.443 254 V N -0.577 119.456 119.914 0.199 0.000 2.962 254 V HA 0.619 4.739 4.120 0.000 0.000 0.313 254 V C -0.398 175.883 176.094 0.311 0.000 1.099 254 V CA -0.896 61.538 62.300 0.225 0.000 0.971 254 V CB 2.140 34.155 31.823 0.320 0.000 1.028 254 V HN 0.850 nan 8.190 nan 0.000 0.430 255 H N 1.239 120.442 119.070 0.221 0.000 2.960 255 H HA 0.940 5.496 4.556 0.000 0.000 0.338 255 H C -1.029 174.505 175.328 0.344 0.000 1.261 255 H CA -0.707 55.509 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 1.381 nan 8.280 nan 0.000 0.550 256 A N 1.731 124.858 122.820 0.511 0.000 2.540 256 A HA 0.579 4.899 4.320 0.000 0.000 0.297 256 A C -0.961 176.945 177.584 0.535 0.000 1.056 256 A CA -0.963 51.346 52.037 0.455 0.000 0.700 256 A CB 1.815 21.136 19.000 0.535 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.151 121.818 120.500 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 1.642 31.995 30.300 0.088 0.000 1.182 257 R HN 0.811 nan 8.270 nan 0.000 0.479 258 H N -0.295 118.392 119.070 -0.638 0.000 3.037 258 H HA 0.717 5.273 4.556 0.000 0.000 0.355 258 H C -1.883 173.121 175.328 -0.540 0.000 1.263 258 H CA -0.202 55.340 56.048 -0.843 0.000 1.129 258 H CB 2.473 31.252 29.762 -1.639 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.440 124.668 122.820 -0.987 0.000 2.475 259 A HA 0.649 4.969 4.320 0.000 0.000 0.301 259 A C -1.934 175.209 177.584 -0.734 0.000 1.059 259 A CA -0.510 51.163 52.037 -0.606 0.000 0.710 259 A CB 1.002 19.791 19.000 -0.350 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.685 120.957 120.300 -0.046 0.000 2.499 260 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 260 Y C 0.867 176.823 175.900 0.093 0.000 0.987 260 Y CA -0.499 57.621 58.100 0.033 0.000 1.044 260 Y CB 2.529 41.050 38.460 0.102 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.605 115.234 115.700 0.231 0.000 2.687 261 S HA 0.204 4.674 4.470 0.000 0.000 0.283 261 S C 1.104 175.821 174.600 0.195 0.000 1.170 261 S CA -0.609 57.684 58.200 0.156 0.000 1.008 261 S CB 0.870 64.106 63.200 0.061 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.255 119.653 119.300 0.165 0.000 2.385 262 C HA -0.158 4.303 4.460 0.000 0.000 0.275 262 C C 2.010 177.088 174.990 0.146 0.000 1.199 262 C CA 1.151 60.289 59.018 0.199 0.000 1.782 262 C CB -1.656 26.163 27.740 0.132 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.253 121.710 120.400 0.095 0.000 2.349 263 D HA -0.087 4.553 4.640 0.000 0.000 0.224 263 D C 1.171 177.505 176.300 0.056 0.000 1.029 263 D CA 0.601 54.648 54.000 0.078 0.000 0.879 263 D CB -0.598 40.230 40.800 0.047 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.652 120.882 120.200 0.050 0.000 2.465 264 E HA 0.200 4.550 4.350 0.000 0.000 0.195 264 E C 0.478 176.999 176.600 -0.132 0.000 1.028 264 E CA -0.215 56.193 56.400 0.013 0.000 0.899 264 E CB 0.737 30.514 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 0.166 176.108 176.117 -0.291 0.000 1.046 265 I CA -0.462 60.620 61.300 -0.364 0.000 1.282 265 I CB 0.848 38.542 38.000 -0.509 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.463 126.834 120.570 -0.332 0.000 2.269 266 I HA 0.112 4.282 4.170 0.000 0.000 0.293 266 I C -0.538 175.442 176.117 -0.229 0.000 1.106 266 I CA -0.401 60.776 61.300 -0.205 0.000 1.248 266 I CB 0.132 37.985 38.000 -0.246 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.800 126.992 121.300 -0.180 0.000 2.264 267 W HA 0.329 4.989 4.660 0.000 0.000 0.331 267 W C 1.535 177.937 176.519 -0.197 0.000 1.364 267 W CA 1.023 58.265 57.345 -0.172 0.000 1.253 267 W CB 0.081 29.465 29.460 -0.127 0.000 1.215 267 W HN 0.776 nan 8.180 nan 0.000 0.561 268 G N 1.671 110.451 108.800 -0.034 0.000 2.304 268 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 268 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 268 G C 0.812 175.470 174.900 -0.402 0.000 1.014 268 G CA -0.086 44.925 45.100 -0.148 0.000 0.619 268 G HN 1.046 nan 8.290 nan 0.000 0.525 269 G N -0.443 108.139 108.800 -0.363 0.000 2.720 269 G HA2 0.438 4.398 3.960 0.000 0.000 0.237 269 G HA3 0.438 4.398 3.960 0.000 0.000 0.237 269 G C -0.401 174.106 174.900 -0.655 0.000 1.239 269 G CA 0.504 45.354 45.100 -0.416 0.000 0.847 269 G HN 0.810 nan 8.290 nan 0.000 0.593 270 H N -1.040 117.917 119.070 -0.188 0.000 2.782 270 H HA 0.297 4.854 4.556 0.000 0.000 0.347 270 H C -0.733 174.496 175.328 -0.165 0.000 1.038 270 H CA -0.651 55.317 56.048 -0.133 0.000 1.255 270 H CB 1.439 31.191 29.762 -0.017 0.000 1.623 270 H HN 0.401 nan 8.280 nan 0.000 0.525 271 F N 2.066 122.045 119.950 0.049 0.000 2.578 271 F HA 0.029 4.556 4.527 0.000 0.000 0.376 271 F C 0.811 176.625 175.800 0.024 0.000 1.085 271 F CA -0.041 57.946 58.000 -0.021 0.000 1.260 271 F CB 0.377 39.324 39.000 -0.089 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.415 122.443 119.914 0.190 0.000 3.503 272 V HA -0.091 4.030 4.120 0.000 0.000 0.300 272 V C 0.050 176.217 176.094 0.122 0.000 1.099 272 V CA -0.039 62.338 62.300 0.129 0.000 1.117 272 V CB 0.984 32.862 31.823 0.092 0.000 1.122 272 V HN 0.615 nan 8.190 nan 0.000 0.476 273 D N -0.050 120.407 120.400 0.095 0.000 2.177 273 D HA 0.316 4.956 4.640 0.000 0.000 0.247 273 D C 0.406 176.718 176.300 0.020 0.000 1.063 273 D CA -0.255 53.800 54.000 0.090 0.000 0.867 273 D CB 1.814 42.692 40.800 0.130 0.000 1.168 273 D HN 0.263 nan 8.370 nan 0.000 0.445 274 V N 0.906 120.772 119.914 -0.080 0.000 3.621 274 V HA 0.437 4.557 4.120 0.000 0.000 0.285 274 V C 0.173 176.064 176.094 -0.338 0.000 1.346 274 V CA -0.210 61.958 62.300 -0.221 0.000 1.104 274 V CB -1.190 30.449 31.823 -0.306 0.000 0.913 274 V HN 0.262 nan 8.190 nan 0.000 0.432 275 F N 0.734 120.711 119.950 0.045 0.000 2.427 275 F HA 0.745 5.272 4.527 0.000 0.000 0.346 275 F C 0.589 176.404 175.800 0.026 0.000 1.120 275 F CA -0.365 57.653 58.000 0.030 0.000 1.033 275 F CB 2.102 41.120 39.000 0.030 0.000 1.126 275 F HN -0.101 nan 8.300 nan 0.000 0.462 276 T N 0.908 115.583 114.554 0.202 0.000 2.901 276 T HA 0.499 4.849 4.350 0.000 0.000 0.293 276 T C -0.769 173.986 174.700 0.092 0.000 1.084 276 T CA -0.825 61.341 62.100 0.111 0.000 1.008 276 T CB 1.932 70.841 68.868 0.068 0.000 1.170 276 T HN 0.381 nan 8.240 nan 0.000 0.509 277 T N 2.247 116.837 114.554 0.061 0.000 2.792 277 T HA 0.568 4.918 4.350 0.000 0.000 0.280 277 T C 0.245 174.965 174.700 0.032 0.000 0.990 277 T CA -0.646 61.480 62.100 0.043 0.000 0.960 277 T CB 0.581 69.469 68.868 0.033 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.311 125.550 121.223 0.027 0.000 2.475 278 L HA 0.237 4.577 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 -1.922 52.930 54.840 0.020 0.000 0.821 278 L CB 0.336 42.405 42.059 0.016 0.000 1.141 278 L HN 0.414 nan 8.230 nan 0.000 0.494 279 P HA -0.192 nan 4.420 nan 0.000 0.217 279 P C 0.834 178.138 177.300 0.008 0.000 1.150 279 P CA 1.205 64.311 63.100 0.010 0.000 0.832 279 P CB 0.105 31.809 31.700 0.008 0.000 0.787 280 D N -0.351 120.054 120.400 0.007 0.000 2.263 280 D HA -0.078 4.562 4.640 0.000 0.000 0.208 280 D C 1.481 177.784 176.300 0.005 0.000 0.971 280 D CA 1.569 55.572 54.000 0.005 0.000 0.867 280 D CB -0.758 40.044 40.800 0.005 0.000 0.929 280 D HN 0.242 nan 8.370 nan 0.000 0.492 281 G N 0.289 109.094 108.800 0.008 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 0.074 174.978 174.900 0.007 0.000 0.982 281 G CA 0.188 45.292 45.100 0.007 0.000 0.662 281 G HN 0.590 nan 8.290 nan 0.000 0.527 282 R N -0.028 120.478 120.500 0.010 0.000 2.368 282 R HA 0.747 5.087 4.340 0.000 0.000 0.302 282 R C 0.442 176.754 176.300 0.020 0.000 1.002 282 R CA -0.963 55.143 56.100 0.010 0.000 0.929 282 R CB 1.659 31.964 30.300 0.007 0.000 1.073 282 R HN 0.228 nan 8.270 nan 0.000 0.464 283 R N 1.052 121.566 120.500 0.023 0.000 2.801 283 R HA 0.440 4.780 4.340 0.000 0.000 0.273 283 R C -0.729 175.608 176.300 0.063 0.000 1.080 283 R CA 0.361 56.488 56.100 0.046 0.000 1.197 283 R CB 0.861 31.182 30.300 0.035 0.000 1.109 283 R HN 0.851 nan 8.270 nan 0.000 0.535 284 A N 1.984 124.868 122.820 0.108 0.000 2.586 284 A HA 0.536 4.856 4.320 0.000 0.000 0.290 284 A C -1.484 176.173 177.584 0.121 0.000 1.086 284 A CA -0.739 51.351 52.037 0.088 0.000 0.665 284 A CB 1.214 20.244 19.000 0.049 0.000 1.279 284 A HN 0.597 nan 8.150 nan 0.000 0.423 285 I N 1.472 122.062 120.570 0.033 0.000 2.439 285 I HA 0.309 4.479 4.170 0.000 0.000 0.285 285 I C -1.290 174.770 176.117 -0.095 0.000 1.021 285 I CA -0.372 60.880 61.300 -0.080 0.000 1.091 285 I CB 1.927 39.865 38.000 -0.103 0.000 1.242 285 I HN 0.617 nan 8.210 nan 0.000 0.439 286 D N 7.303 127.637 120.400 -0.110 0.000 2.373 286 D HA 0.294 4.935 4.640 0.000 0.000 0.227 286 D C 0.258 176.517 176.300 -0.068 0.000 1.091 286 D CA -0.215 53.745 54.000 -0.065 0.000 0.840 286 D CB 1.316 42.097 40.800 -0.031 0.000 1.060 286 D HN 0.438 nan 8.370 nan 0.000 0.502 287 L N 3.120 124.308 121.223 -0.060 0.000 2.672 287 L HA 0.298 4.638 4.340 0.000 0.000 0.236 287 L C 1.841 178.731 176.870 0.033 0.000 1.186 287 L CA -0.131 54.682 54.840 -0.044 0.000 0.977 287 L CB 0.369 42.363 42.059 -0.109 0.000 1.203 287 L HN 0.473 nan 8.230 nan 0.000 0.448 288 G N -0.166 108.653 108.800 0.032 0.000 2.576 288 G HA2 -0.063 3.897 3.960 0.000 0.000 0.210 288 G HA3 -0.063 3.897 3.960 0.000 0.000 0.210 288 G C 1.524 176.483 174.900 0.098 0.000 1.143 288 G CA -0.152 44.990 45.100 0.070 0.000 0.819 288 G HN 0.245 nan 8.290 nan 0.000 0.534 289 K N -0.019 120.423 120.400 0.070 0.000 2.365 289 K HA 0.068 4.388 4.320 0.000 0.000 0.199 289 K C 1.898 178.553 176.600 0.091 0.000 1.045 289 K CA 0.165 56.495 56.287 0.073 0.000 0.962 289 K CB -0.198 32.326 32.500 0.039 0.000 0.759 289 K HN 0.247 nan 8.250 nan 0.000 0.469 290 F N 2.022 121.918 119.950 -0.089 0.000 2.115 290 F HA -0.283 4.244 4.527 0.000 0.000 0.300 290 F C 1.900 177.591 175.800 -0.181 0.000 1.092 290 F CA 1.752 59.629 58.000 -0.204 0.000 1.245 290 F CB -0.039 38.755 39.000 -0.344 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 0.222 4.779 4.556 0.000 0.000 0.271 291 H C 0.028 175.396 175.328 0.067 0.000 0.984 291 H CA 0.042 56.113 56.048 0.038 0.000 1.164 291 H CB -0.218 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 1.332 121.623 120.200 0.152 0.000 2.229 292 E HA 0.320 4.670 4.350 0.000 0.000 0.283 292 E C -0.271 176.373 176.600 0.074 0.000 1.030 292 E CA -0.271 56.194 56.400 0.108 0.000 0.836 292 E CB 1.488 31.243 29.700 0.091 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.859 123.423 120.570 -0.011 0.000 2.410 293 I HA 0.319 4.489 4.170 0.000 0.000 0.286 293 I C 0.183 176.269 176.117 -0.052 0.000 1.009 293 I CA -0.874 60.349 61.300 -0.130 0.000 1.111 293 I CB 1.642 39.451 38.000 -0.318 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.813 128.634 122.820 0.002 0.000 2.483 294 A HA 0.381 4.701 4.320 0.000 0.000 0.238 294 A C -0.224 177.385 177.584 0.042 0.000 1.070 294 A CA 0.300 52.373 52.037 0.061 0.000 0.770 294 A CB 0.697 19.768 19.000 0.118 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.150 119.692 119.800 0.070 0.000 2.353 295 Q HA 0.288 4.628 4.340 0.000 0.000 0.275 295 Q C -1.432 174.605 176.000 0.061 0.000 1.029 295 Q CA -0.657 55.150 55.803 0.007 0.000 0.848 295 Q CB 1.475 30.144 28.738 -0.115 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.673 122.707 119.070 -0.060 0.000 2.552 296 H HA 0.296 4.852 4.556 0.000 0.000 0.311 296 H C -1.213 174.055 175.328 -0.100 0.000 1.071 296 H CA -0.033 56.014 56.048 -0.000 0.000 1.307 296 H CB 0.582 30.363 29.762 0.032 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 4.959 123.947 119.070 -0.136 0.000 2.519 297 H HA 0.068 4.624 4.556 0.000 0.000 0.316 297 H C 0.070 175.380 175.328 -0.030 0.000 1.065 297 H CA -0.492 55.551 56.048 -0.009 0.000 1.264 297 H CB 1.320 31.056 29.762 -0.043 0.000 1.413 297 H HN 0.649 nan 8.280 nan 0.000 0.465 298 H N 2.823 122.010 119.070 0.195 0.000 2.539 298 H HA 0.113 4.669 4.556 0.000 0.000 0.293 298 H C 0.838 176.228 175.328 0.104 0.000 1.156 298 H CA 1.017 57.183 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