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_D 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 0.000 177.388 177.300 0.147 0.000 1.155 12 P CA 0.000 63.153 63.100 0.088 0.000 0.800 12 P CB 0.000 31.767 31.700 0.112 0.000 0.726 13 R N 0.557 121.117 120.500 0.099 0.000 2.438 13 R HA 0.332 4.672 4.340 -0.000 0.000 0.287 13 R C 0.880 177.222 176.300 0.070 0.000 1.077 13 R CA -0.741 55.436 56.100 0.128 0.000 1.034 13 R CB 1.186 31.517 30.300 0.052 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.355 122.965 120.570 0.066 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 0.995 62.283 61.300 -0.019 0.000 1.374 14 I CB -1.146 36.815 38.000 -0.066 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.320 122.526 121.223 -0.028 0.000 2.346 15 L HA 0.372 4.712 4.340 -0.000 0.000 0.276 15 L C -0.013 176.815 176.870 -0.071 0.000 1.006 15 L CA -0.571 54.234 54.840 -0.058 0.000 0.817 15 L CB 1.461 43.466 42.059 -0.089 0.000 1.272 15 L HN 0.062 nan 8.230 nan 0.000 0.421 16 N N 0.396 119.047 118.700 -0.082 0.000 2.408 16 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 16 N C 0.827 176.229 175.510 -0.180 0.000 1.242 16 N CA -0.354 52.637 53.050 -0.099 0.000 0.959 16 N CB 1.193 39.636 38.487 -0.073 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.187 115.767 115.700 -0.200 0.000 2.368 17 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 17 S C 1.167 175.531 174.600 -0.394 0.000 1.030 17 S CA 1.288 59.270 58.200 -0.364 0.000 0.999 17 S CB -0.302 62.767 63.200 -0.219 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.859 121.145 120.400 -0.190 0.000 2.392 18 D HA 0.020 4.659 4.640 -0.000 0.000 0.228 18 D C 1.346 177.564 176.300 -0.136 0.000 1.003 18 D CA 0.948 54.875 54.000 -0.122 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 0.599 109.288 108.800 -0.184 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 0.347 175.203 174.900 -0.073 0.000 0.984 19 G CA 0.399 45.412 45.100 -0.146 0.000 0.633 19 G HN 0.776 nan 8.290 nan 0.000 0.525 20 S N 0.726 116.391 115.700 -0.059 0.000 2.528 20 S HA 0.610 5.079 4.470 -0.000 0.000 0.277 20 S C 0.730 175.311 174.600 -0.032 0.000 1.297 20 S CA 0.575 58.757 58.200 -0.031 0.000 1.052 20 S CB 1.607 64.792 63.200 -0.024 0.000 0.917 20 S HN 1.934 nan 8.310 nan 0.000 0.492 21 S N 2.092 117.783 115.700 -0.015 0.000 2.573 21 S HA 0.119 4.588 4.470 -0.000 0.000 0.277 21 S C 0.085 174.675 174.600 -0.016 0.000 1.346 21 S CA -0.535 57.658 58.200 -0.011 0.000 1.034 21 S CB 0.087 63.293 63.200 0.011 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.144 120.833 118.700 -0.017 0.000 2.914 22 N HA 0.327 5.066 4.740 -0.000 0.000 0.304 22 N C -1.289 174.212 175.510 -0.015 0.000 1.727 22 N CA -0.473 52.567 53.050 -0.017 0.000 0.986 22 N CB -0.413 38.064 38.487 -0.016 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.226 120.788 120.570 -0.014 0.000 2.740 23 I HA 0.353 4.523 4.170 -0.000 0.000 0.303 23 I C 0.276 176.384 176.117 -0.014 0.000 1.044 23 I CA -0.648 60.644 61.300 -0.014 0.000 1.064 23 I CB 1.604 39.597 38.000 -0.012 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.255 118.800 114.554 -0.015 0.000 2.749 24 T HA 0.484 4.833 4.350 -0.000 0.000 0.295 24 T C 0.531 175.220 174.700 -0.018 0.000 0.936 24 T CA -0.431 61.659 62.100 -0.015 0.000 1.060 24 T CB 0.409 69.269 68.868 -0.014 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.196 123.683 120.500 -0.021 0.000 2.297 25 R HA 0.648 4.988 4.340 -0.000 0.000 0.308 25 R C -0.502 175.782 176.300 -0.027 0.000 1.029 25 R CA -0.548 55.537 56.100 -0.025 0.000 0.929 25 R CB -0.081 30.201 30.300 -0.031 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.111 124.319 121.223 -0.026 0.000 2.324 26 L HA 0.673 5.013 4.340 -0.000 0.000 0.274 26 L C 0.549 177.403 176.870 -0.027 0.000 1.012 26 L CA -0.832 53.993 54.840 -0.024 0.000 0.859 26 L CB 1.680 43.728 42.059 -0.018 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 0.815 122.208 121.223 0.283 0.000 2.693 34 L HA 0.166 4.506 4.340 -0.000 0.000 0.235 34 L C 1.510 178.472 176.870 0.153 0.000 1.127 34 L CA 0.231 55.185 54.840 0.191 0.000 0.914 34 L CB -0.143 41.998 42.059 0.136 0.000 1.193 34 L HN -0.068 nan 8.230 nan 0.000 0.502 35 D N 1.201 121.680 120.400 0.131 0.000 2.106 35 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 35 D C 1.033 177.410 176.300 0.128 0.000 0.997 35 D CA 1.520 55.578 54.000 0.096 0.000 0.834 35 D CB 0.210 41.042 40.800 0.054 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.955 119.521 120.400 0.127 0.000 3.133 36 D HA -0.009 4.631 4.640 -0.000 0.000 0.288 36 D C 1.409 177.843 176.300 0.224 0.000 1.346 36 D CA -0.206 53.879 54.000 0.141 0.000 0.934 36 D CB -0.339 40.458 40.800 -0.006 0.000 1.042 36 D HN 0.390 nan 8.370 nan 0.000 0.506 37 H N -0.109 119.042 119.070 0.135 0.000 2.319 37 H HA -0.242 4.314 4.556 -0.000 0.000 0.297 37 H C 1.323 176.765 175.328 0.189 0.000 1.097 37 H CA 1.272 57.412 56.048 0.152 0.000 1.285 37 H CB -0.793 29.054 29.762 0.142 0.000 1.368 37 H HN 0.356 nan 8.280 nan 0.000 0.495 38 Y N 2.198 122.101 120.300 -0.662 0.000 2.163 38 Y HA -0.166 4.383 4.550 -0.000 0.000 0.288 38 Y C 3.215 179.023 175.900 -0.153 0.000 1.136 38 Y CA 1.819 59.617 58.100 -0.504 0.000 1.147 38 Y CB -0.861 37.306 38.460 -0.487 0.000 0.987 38 Y HN 0.412 nan 8.280 nan 0.000 0.509 39 H N 0.249 119.170 119.070 -0.248 0.000 2.265 39 H HA -0.179 4.376 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 2.290 58.179 56.048 -0.265 0.000 1.261 39 H CB -0.447 29.252 29.762 -0.105 0.000 1.360 39 H HN 0.342 nan 8.280 nan 0.000 0.487 40 D N 0.844 121.295 120.400 0.086 0.000 2.133 40 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 40 D C 2.704 178.937 176.300 -0.113 0.000 0.997 40 D CA 0.980 55.001 54.000 0.035 0.000 0.840 40 D CB -0.481 40.394 40.800 0.125 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.057 121.214 121.223 -0.110 0.000 2.083 41 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 41 L C 2.366 179.079 176.870 -0.263 0.000 1.083 41 L CA 0.618 55.422 54.840 -0.059 0.000 0.752 41 L CB -0.184 41.903 42.059 0.045 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.439 119.505 121.223 -0.464 0.000 2.418 42 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 42 L C 2.136 178.675 176.870 -0.551 0.000 1.125 42 L CA 0.723 55.218 54.840 -0.576 0.000 0.835 42 L CB -0.486 41.201 42.059 -0.620 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.921 113.326 114.554 -0.512 0.000 3.051 43 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 43 T C 0.945 175.465 174.700 -0.301 0.000 1.085 43 T CA 0.004 61.834 62.100 -0.450 0.000 1.109 43 T CB 0.278 68.804 68.868 -0.570 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.504 123.269 119.914 -0.248 0.000 2.963 44 V HA 0.159 4.278 4.120 -0.000 0.000 0.306 44 V C 0.836 176.816 176.094 -0.190 0.000 1.077 44 V CA -0.639 61.576 62.300 -0.141 0.000 1.124 44 V CB 0.987 32.790 31.823 -0.034 0.000 0.987 44 V HN 0.575 nan 8.190 nan 0.000 0.487 45 S N 3.115 118.758 115.700 -0.095 0.000 2.572 45 S HA 0.036 4.505 4.470 -0.000 0.000 0.279 45 S C 0.654 175.275 174.600 0.035 0.000 1.341 45 S CA -0.194 57.973 58.200 -0.054 0.000 1.043 45 S CB 0.133 63.352 63.200 0.032 0.000 0.887 45 S HN 0.657 nan 8.310 nan 0.000 0.516 46 W N 2.247 123.584 121.300 0.061 0.000 2.302 46 W HA -0.045 4.615 4.660 -0.001 0.000 0.320 46 W C -0.824 175.790 176.519 0.158 0.000 1.241 46 W CA 1.774 59.194 57.345 0.124 0.000 1.264 46 W CB -1.848 27.665 29.460 0.089 0.000 1.154 46 W HN 0.616 nan 8.180 nan 0.000 0.483 47 P HA -0.269 nan 4.420 nan 0.000 0.214 47 P C 1.642 179.055 177.300 0.188 0.000 1.172 47 P CA 2.489 65.718 63.100 0.215 0.000 0.925 47 P CB -0.536 31.253 31.700 0.148 0.000 0.793 48 V N -0.902 119.104 119.914 0.154 0.000 2.252 48 V HA -0.278 3.841 4.120 -0.000 0.000 0.249 48 V C 2.305 178.486 176.094 0.146 0.000 1.056 48 V CA 2.193 64.565 62.300 0.121 0.000 1.022 48 V CB -1.485 30.390 31.823 0.087 0.000 0.641 48 V HN -0.004 nan 8.190 nan 0.000 0.445 49 F N 0.769 120.732 119.950 0.022 0.000 2.087 49 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 49 F C 2.135 177.992 175.800 0.094 0.000 1.100 49 F CA 2.025 60.034 58.000 0.014 0.000 1.226 49 F CB -0.379 38.567 39.000 -0.089 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.471 120.175 120.570 0.127 0.000 2.226 50 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 50 I C 2.270 178.364 176.117 -0.040 0.000 1.100 50 I CA 1.699 63.003 61.300 0.006 0.000 1.374 50 I CB -1.188 36.909 38.000 0.161 0.000 1.057 50 I HN 0.167 nan 8.210 nan 0.000 0.413 51 T N 1.757 116.327 114.554 0.027 0.000 2.607 51 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 51 T C 2.002 176.703 174.700 0.003 0.000 1.049 51 T CA 1.496 63.614 62.100 0.031 0.000 1.162 51 T CB -0.510 68.390 68.868 0.054 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.203 121.413 121.223 -0.022 0.000 1.997 52 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 52 L C 2.583 179.415 176.870 -0.063 0.000 1.074 52 L CA 1.562 56.385 54.840 -0.029 0.000 0.763 52 L CB -0.657 41.378 42.059 -0.040 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.657 119.797 120.570 -0.194 0.000 2.091 53 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 53 I C 2.546 178.651 176.117 -0.020 0.000 1.061 53 I CA 2.023 63.216 61.300 -0.177 0.000 1.317 53 I CB -0.642 37.143 38.000 -0.359 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.615 115.170 114.554 0.001 0.000 2.570 54 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 54 T C 1.886 176.685 174.700 0.165 0.000 1.071 54 T CA 1.745 63.921 62.100 0.126 0.000 1.172 54 T CB -1.242 67.687 68.868 0.101 0.000 0.864 54 T HN 0.614 nan 8.240 nan 0.000 0.421 55 G N 2.035 110.893 108.800 0.096 0.000 2.599 55 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 55 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 55 G C 1.508 176.473 174.900 0.108 0.000 1.193 55 G CA 1.324 46.477 45.100 0.089 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.316 120.968 121.223 0.101 0.000 2.013 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 56 L C 2.453 179.423 176.870 0.166 0.000 1.073 56 L CA 2.075 56.981 54.840 0.111 0.000 0.753 56 L CB -1.218 40.892 42.059 0.085 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.045 120.275 120.300 0.032 0.000 2.049 57 Y HA -0.278 4.271 4.550 -0.000 0.000 0.277 57 Y C 2.378 178.324 175.900 0.077 0.000 1.143 57 Y CA 2.227 60.346 58.100 0.031 0.000 1.115 57 Y CB -0.783 37.686 38.460 0.014 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.051 120.169 121.223 -0.005 0.000 1.956 58 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 58 L C 2.414 179.365 176.870 0.134 0.000 1.073 58 L CA 1.828 56.687 54.840 0.032 0.000 0.762 58 L CB -1.469 40.650 42.059 0.100 0.000 0.889 58 L HN 0.145 nan 8.230 nan 0.000 0.433 59 V N 0.466 120.451 119.914 0.117 0.000 2.223 59 V HA -0.429 3.691 4.120 -0.000 0.000 0.253 59 V C 2.820 179.000 176.094 0.143 0.000 1.061 59 V CA 3.051 65.423 62.300 0.121 0.000 1.035 59 V CB -1.405 30.473 31.823 0.092 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.248 113.383 114.554 0.128 0.000 2.699 60 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 60 T C 1.732 176.564 174.700 0.220 0.000 1.036 60 T CA 2.108 64.312 62.100 0.173 0.000 1.147 60 T CB -0.664 68.314 68.868 0.184 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.877 120.618 118.700 0.069 0.000 2.120 61 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 61 N C 2.380 177.989 175.510 0.166 0.000 1.024 61 N CA 1.535 54.553 53.050 -0.053 0.000 0.852 61 N CB -0.705 37.445 38.487 -0.562 0.000 1.003 61 N HN 0.661 nan 8.380 nan 0.000 0.424 62 A N 1.863 124.910 122.820 0.379 0.000 1.873 62 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 62 A C 2.454 180.278 177.584 0.401 0.000 1.193 62 A CA 1.118 53.496 52.037 0.568 0.000 0.629 62 A CB -0.946 18.375 19.000 0.536 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.447 63 L N -2.265 119.104 121.223 0.244 0.000 1.990 63 L HA -0.237 4.102 4.340 -0.000 0.000 0.213 63 L C 2.573 179.483 176.870 0.066 0.000 1.072 63 L CA 1.851 56.759 54.840 0.113 0.000 0.755 63 L CB -0.636 41.442 42.059 0.033 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.222 119.755 119.950 0.044 0.000 2.069 64 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 64 F C 2.602 178.449 175.800 0.078 0.000 1.113 64 F CA 1.495 59.487 58.000 -0.013 0.000 1.214 64 F CB -0.669 38.321 39.000 -0.016 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.171 123.220 122.820 0.382 0.000 1.881 65 A HA -0.270 4.049 4.320 -0.000 0.000 0.219 65 A C 2.071 179.864 177.584 0.348 0.000 1.215 65 A CA 2.151 54.417 52.037 0.381 0.000 0.648 65 A CB -1.257 17.825 19.000 0.137 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.472 120.936 121.223 0.307 0.000 2.013 66 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 66 L C 3.071 179.995 176.870 0.090 0.000 1.073 66 L CA 2.179 57.140 54.840 0.202 0.000 0.753 66 L CB -1.183 40.957 42.059 0.135 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.513 121.294 122.820 -0.022 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 -0.092 0.000 1.191 67 A CA 2.152 54.100 52.037 -0.149 0.000 0.638 67 A CB -1.099 17.678 19.000 -0.371 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.238 120.139 120.300 0.128 0.000 2.114 68 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 68 Y C 2.385 178.340 175.900 0.092 0.000 1.143 68 Y CA 1.452 59.633 58.100 0.135 0.000 1.135 68 Y CB -0.365 38.213 38.460 0.198 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.661 120.717 121.223 0.260 0.000 2.079 69 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 69 L C 2.711 179.651 176.870 0.118 0.000 1.081 69 L CA 1.041 55.985 54.840 0.174 0.000 0.752 69 L CB -0.937 41.230 42.059 0.179 0.000 0.896 69 L HN 0.287 nan 8.230 nan 0.000 0.433 70 A N -0.507 122.369 122.820 0.093 0.000 1.883 70 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 70 A C 2.426 180.037 177.584 0.046 0.000 1.186 70 A CA 2.001 54.067 52.037 0.050 0.000 0.624 70 A CB -1.176 17.833 19.000 0.016 0.000 0.822 70 A HN 0.556 nan 8.150 nan 0.000 0.444 71 C N -1.574 117.762 119.300 0.060 0.000 2.413 71 C HA 0.328 4.788 4.460 -0.000 0.000 0.277 71 C C 1.587 176.614 174.990 0.062 0.000 1.265 71 C CA 0.638 59.692 59.018 0.061 0.000 1.752 71 C CB -1.713 26.079 27.740 0.087 0.000 1.998 71 C HN 1.472 nan 8.230 nan 0.000 0.489 72 G N 0.857 109.704 108.800 0.078 0.000 3.383 72 G HA2 0.111 4.071 3.960 -0.000 0.000 0.685 72 G HA3 0.111 4.071 3.960 -0.000 0.000 0.685 72 G C -0.543 174.386 174.900 0.047 0.000 1.104 72 G CA -0.165 44.971 45.100 0.060 0.000 0.957 72 G HN 0.406 nan 8.290 nan 0.000 0.461 73 D N -0.889 119.534 120.400 0.038 0.000 2.689 73 D HA -0.207 4.433 4.640 -0.000 0.000 0.237 73 D C 1.582 177.877 176.300 -0.009 0.000 1.148 73 D CA 1.756 55.760 54.000 0.006 0.000 0.656 73 D CB -1.417 39.386 40.800 0.005 0.000 1.050 73 D HN 1.550 nan 8.370 nan 0.000 0.426 74 V N -2.194 117.718 119.914 -0.004 0.000 3.444 74 V HA 0.307 4.427 4.120 -0.000 0.000 0.308 74 V C 0.951 176.970 176.094 -0.126 0.000 1.371 74 V CA -0.168 62.124 62.300 -0.014 0.000 1.141 74 V CB -0.023 31.844 31.823 0.074 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.990 121.422 120.570 -0.229 0.000 2.418 75 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 75 I C 0.142 176.089 176.117 -0.283 0.000 1.008 75 I CA -0.722 60.320 61.300 -0.429 0.000 1.104 75 I CB 1.957 39.438 38.000 -0.865 0.000 1.264 75 I HN 0.010 nan 8.210 nan 0.000 0.438 76 E N 6.092 126.155 120.200 -0.229 0.000 2.534 76 E HA -0.106 4.244 4.350 -0.000 0.000 0.264 76 E C 0.433 176.951 176.600 -0.137 0.000 0.981 76 E CA 0.953 57.269 56.400 -0.139 0.000 0.948 76 E CB 0.160 29.801 29.700 -0.099 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.463 119.111 118.700 -0.087 0.000 2.693 77 N HA -0.252 4.487 4.740 -0.000 0.000 0.249 77 N C -1.312 174.156 175.510 -0.069 0.000 1.119 77 N CA 1.061 54.072 53.050 -0.065 0.000 0.717 77 N CB -1.214 37.243 38.487 -0.051 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.603 123.370 122.820 -0.088 0.000 2.304 78 A HA 0.508 4.828 4.320 -0.000 0.000 0.323 78 A C 0.590 178.155 177.584 -0.032 0.000 1.195 78 A CA -0.573 51.422 52.037 -0.072 0.000 0.826 78 A CB 0.891 19.815 19.000 -0.127 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.301 122.799 120.500 -0.005 0.000 2.538 79 R HA 0.128 4.468 4.340 -0.000 0.000 0.282 79 R C -2.376 173.934 176.300 0.015 0.000 1.009 79 R CA -0.897 55.209 56.100 0.010 0.000 1.063 79 R CB -0.229 30.087 30.300 0.027 0.000 0.945 79 R HN 0.446 nan 8.270 nan 0.000 0.414 80 P HA -0.072 nan 4.420 nan 0.000 0.262 80 P C 0.295 177.617 177.300 0.037 0.000 1.182 80 P CA 0.746 63.857 63.100 0.018 0.000 0.761 80 P CB 0.504 32.213 31.700 0.014 0.000 0.795 81 G N 2.505 111.333 108.800 0.047 0.000 2.421 81 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.300 81 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.300 81 G C 0.174 175.128 174.900 0.091 0.000 0.974 81 G CA 0.503 45.645 45.100 0.069 0.000 1.062 81 G HN 0.766 nan 8.290 nan 0.000 0.514 82 S N -0.798 114.967 115.700 0.109 0.000 2.474 82 S HA 0.593 5.062 4.470 -0.000 0.000 0.321 82 S C 0.879 175.597 174.600 0.198 0.000 1.080 82 S CA -0.174 58.111 58.200 0.142 0.000 1.106 82 S CB 1.378 64.644 63.200 0.111 0.000 0.984 82 S HN 0.801 nan 8.310 nan 0.000 0.464 83 F N 4.756 124.757 119.950 0.084 0.000 2.126 83 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 83 F C 2.169 178.056 175.800 0.145 0.000 1.096 83 F CA 2.322 60.384 58.000 0.104 0.000 1.255 83 F CB -0.966 38.065 39.000 0.052 0.000 0.997 83 F HN 0.690 nan 8.300 nan 0.000 0.479 84 T N 0.433 115.056 114.554 0.114 0.000 2.580 84 T HA -0.257 4.092 4.350 -0.000 0.000 0.265 84 T C 1.407 176.216 174.700 0.182 0.000 1.063 84 T CA 1.910 64.061 62.100 0.086 0.000 1.170 84 T CB -0.687 68.335 68.868 0.256 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.418 85 D N 1.458 121.978 120.400 0.200 0.000 2.126 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.190 85 D C 2.343 178.737 176.300 0.157 0.000 1.001 85 D CA 1.573 55.687 54.000 0.190 0.000 0.841 85 D CB -0.710 40.149 40.800 0.099 0.000 0.949 85 D HN 0.435 nan 8.370 nan 0.000 0.446 86 A N 0.041 122.907 122.820 0.076 0.000 1.883 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 86 A C 2.164 179.772 177.584 0.040 0.000 1.186 86 A CA 1.522 53.614 52.037 0.092 0.000 0.624 86 A CB -1.142 17.930 19.000 0.119 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.353 119.352 119.950 -0.409 0.000 2.046 87 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 87 F C 2.018 177.629 175.800 -0.314 0.000 1.123 87 F CA 2.111 59.781 58.000 -0.550 0.000 1.199 87 F CB -0.563 37.828 39.000 -1.014 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.824 119.120 119.950 -0.011 0.000 2.161 88 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 88 F C 2.281 178.027 175.800 -0.090 0.000 1.089 88 F CA 1.376 59.340 58.000 -0.060 0.000 1.282 88 F CB -0.839 38.222 39.000 0.103 0.000 1.010 88 F HN 0.131 nan 8.300 nan 0.000 0.485 89 F N 0.671 120.627 119.950 0.011 0.000 2.095 89 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 89 F C 2.705 178.399 175.800 -0.177 0.000 1.104 89 F CA 1.633 59.576 58.000 -0.095 0.000 1.232 89 F CB -1.131 37.762 39.000 -0.178 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.050 115.528 115.700 -0.369 0.000 2.370 90 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 90 S C 2.316 176.606 174.600 -0.516 0.000 1.033 90 S CA 2.171 60.100 58.200 -0.451 0.000 1.011 90 S CB -1.267 61.804 63.200 -0.215 0.000 0.852 90 S HN 0.472 nan 8.310 nan 0.000 0.457 91 V N 0.902 120.500 119.914 -0.528 0.000 2.270 91 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 91 V C 2.380 178.302 176.094 -0.286 0.000 1.043 91 V CA 2.042 64.097 62.300 -0.408 0.000 1.014 91 V CB -1.489 30.104 31.823 -0.383 0.000 0.645 91 V HN 0.631 nan 8.190 nan 0.000 0.447 92 Q N 0.078 119.728 119.800 -0.251 0.000 2.197 92 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 92 Q C 2.343 178.147 176.000 -0.326 0.000 0.984 92 Q CA 2.233 57.887 55.803 -0.249 0.000 0.869 92 Q CB -0.704 27.952 28.738 -0.137 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.722 114.983 114.554 -0.488 0.000 2.770 93 T HA -0.031 4.319 4.350 -0.000 0.000 0.258 93 T C 1.668 176.161 174.700 -0.345 0.000 1.039 93 T CA 0.842 62.646 62.100 -0.493 0.000 1.143 93 T CB -0.065 68.335 68.868 -0.779 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.361 119.748 119.600 -0.355 0.000 2.319 94 M HA 0.136 4.616 4.480 -0.000 0.000 0.265 94 M C 1.929 178.127 176.300 -0.170 0.000 1.068 94 M CA 1.300 56.431 55.300 -0.281 0.000 1.118 94 M CB -0.130 32.284 32.600 -0.311 0.000 1.395 94 M HN 0.275 nan 8.290 nan 0.000 0.435 95 A N 0.086 122.818 122.820 -0.147 0.000 2.251 95 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 95 A C 1.199 178.702 177.584 -0.134 0.000 1.187 95 A CA 1.084 53.056 52.037 -0.109 0.000 0.823 95 A CB -0.855 18.100 19.000 -0.076 0.000 0.846 95 A HN 0.799 nan 8.150 nan 0.000 0.486 96 T N -2.506 111.951 114.554 -0.162 0.000 4.146 96 T HA -0.238 4.111 4.350 -0.000 0.000 0.336 96 T C 0.817 175.418 174.700 -0.166 0.000 0.762 96 T CA 1.406 63.417 62.100 -0.149 0.000 1.914 96 T CB -2.927 65.876 68.868 -0.108 0.000 1.897 96 T HN 0.519 nan 8.240 nan 0.000 0.862 97 I N 0.963 121.393 120.570 -0.233 0.000 2.202 97 I HA 0.200 4.370 4.170 -0.000 0.000 0.242 97 I C 2.391 178.336 176.117 -0.287 0.000 1.091 97 I CA 0.863 61.965 61.300 -0.329 0.000 1.368 97 I CB -1.005 36.650 38.000 -0.576 0.000 1.058 97 I HN 0.843 nan 8.210 nan 0.000 0.410 98 G N 0.519 109.168 108.800 -0.251 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 0.338 175.219 174.900 -0.031 0.000 1.030 98 G CA 0.338 45.370 45.100 -0.114 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.325 119.978 120.300 0.005 0.000 2.030 99 Y HA 0.019 4.569 4.550 -0.000 0.000 0.274 99 Y C 2.716 178.624 175.900 0.013 0.000 1.153 99 Y CA 1.780 59.884 58.100 0.007 0.000 1.115 99 Y CB 0.088 38.553 38.460 0.007 0.000 0.969 99 Y HN 1.112 nan 8.280 nan 0.000 0.488 100 G N -2.233 106.693 108.800 0.210 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 1.053 176.001 174.900 0.081 0.000 1.006 100 G CA 0.111 45.282 45.100 0.119 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.243 120.693 120.400 0.084 0.000 1.980 101 K HA 0.204 4.524 4.320 -0.000 0.000 0.208 101 K C 1.400 178.009 176.600 0.014 0.000 1.043 101 K CA 0.679 56.984 56.287 0.031 0.000 0.938 101 K CB -0.570 31.937 32.500 0.013 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.304 123.553 121.223 0.043 0.000 2.367 102 L HA 0.305 4.644 4.340 -0.000 0.000 0.275 102 L C 0.212 177.076 176.870 -0.009 0.000 1.129 102 L CA -0.047 54.755 54.840 -0.062 0.000 0.839 102 L CB 0.283 42.333 42.059 -0.015 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.567 124.037 120.570 -0.167 0.000 2.894 103 I HA 0.413 4.583 4.170 -0.000 0.000 0.302 103 I C -2.349 173.676 176.117 -0.154 0.000 1.188 103 I CA -2.199 59.078 61.300 -0.038 0.000 1.014 103 I CB 2.893 40.888 38.000 -0.010 0.000 1.242 103 I HN 0.392 nan 8.210 nan 0.000 0.430 104 P HA 0.246 nan 4.420 nan 0.000 0.269 104 P C -0.977 176.318 177.300 -0.009 0.000 1.215 104 P CA 0.235 63.346 63.100 0.019 0.000 0.780 104 P CB 0.947 32.734 31.700 0.145 0.000 0.898 105 I N 0.901 121.470 120.570 -0.002 0.000 2.500 105 I HA 0.514 4.684 4.170 -0.000 0.000 0.286 105 I C 0.540 176.677 176.117 0.034 0.000 1.063 105 I CA -0.173 61.130 61.300 0.005 0.000 1.062 105 I CB 1.552 39.540 38.000 -0.020 0.000 1.223 105 I HN 0.682 nan 8.210 nan 0.000 0.435 106 G N 6.837 115.659 108.800 0.036 0.000 2.796 106 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.571 106 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.571 106 G C -2.721 172.213 174.900 0.056 0.000 1.370 106 G CA -0.822 44.302 45.100 0.041 0.000 0.856 106 G HN 0.435 nan 8.290 nan 0.000 0.538 107 P HA 0.043 nan 4.420 nan 0.000 0.215 107 P C 2.417 179.759 177.300 0.069 0.000 1.157 107 P CA 1.413 64.545 63.100 0.053 0.000 0.859 107 P CB -0.006 31.717 31.700 0.039 0.000 0.786 108 L N -0.774 120.490 121.223 0.067 0.000 1.989 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 108 L C 2.527 179.474 176.870 0.129 0.000 1.071 108 L CA 1.888 56.773 54.840 0.075 0.000 0.749 108 L CB -1.577 40.518 42.059 0.060 0.000 0.890 108 L HN -0.046 nan 8.230 nan 0.000 0.431 109 A N 0.720 123.642 122.820 0.169 0.000 1.859 109 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 109 A C 2.099 179.878 177.584 0.326 0.000 1.198 109 A CA 2.308 54.524 52.037 0.299 0.000 0.629 109 A CB -0.791 18.329 19.000 0.200 0.000 0.830 109 A HN 0.525 nan 8.150 nan 0.000 0.446 110 N N -0.655 118.166 118.700 0.201 0.000 2.188 110 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 110 N C 1.773 177.377 175.510 0.156 0.000 1.018 110 N CA 1.824 54.979 53.050 0.176 0.000 0.858 110 N CB -0.673 37.882 38.487 0.113 0.000 0.989 110 N HN 0.542 nan 8.380 nan 0.000 0.426 111 T N 2.653 117.282 114.554 0.123 0.000 2.684 111 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 111 T C 2.181 176.953 174.700 0.121 0.000 1.036 111 T CA 0.720 62.877 62.100 0.096 0.000 1.148 111 T CB -0.412 68.495 68.868 0.066 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.738 122.045 121.223 0.140 0.000 2.129 112 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 112 L C 2.615 179.644 176.870 0.264 0.000 1.087 112 L CA 0.942 55.875 54.840 0.154 0.000 0.757 112 L CB -0.650 41.374 42.059 -0.059 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.429 119.655 119.914 0.284 0.000 2.244 113 V HA -0.296 3.823 4.120 -0.000 0.000 0.244 113 V C 2.683 178.824 176.094 0.078 0.000 1.042 113 V CA 2.393 64.813 62.300 0.201 0.000 1.006 113 V CB -0.911 31.026 31.823 0.190 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.630 112.974 114.554 0.082 0.000 3.051 114 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 114 T C 1.733 176.457 174.700 0.042 0.000 1.127 114 T CA 1.515 63.642 62.100 0.044 0.000 1.107 114 T CB -0.208 68.687 68.868 0.046 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.444 121.717 121.223 0.082 0.000 2.102 115 L HA 0.305 4.645 4.340 -0.000 0.000 0.202 115 L C 2.683 179.602 176.870 0.082 0.000 1.076 115 L CA 1.585 56.496 54.840 0.118 0.000 0.761 115 L CB -0.479 41.701 42.059 0.202 0.000 0.921 115 L HN 0.296 nan 8.230 nan 0.000 0.444 116 E N -0.422 119.753 120.200 -0.042 0.000 2.023 116 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 116 E C 2.140 178.584 176.600 -0.261 0.000 1.003 116 E CA 1.500 57.607 56.400 -0.488 0.000 0.809 116 E CB -0.254 28.974 29.700 -0.787 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.125 123.844 122.820 -0.168 0.000 1.882 117 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 117 A C 2.267 179.802 177.584 -0.080 0.000 1.253 117 A CA 2.220 54.186 52.037 -0.118 0.000 0.664 117 A CB -1.273 17.684 19.000 -0.072 0.000 0.838 117 A HN 0.462 nan 8.150 nan 0.000 0.460 118 L N -0.705 120.493 121.223 -0.041 0.000 2.079 118 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 118 L C 2.483 179.345 176.870 -0.014 0.000 1.081 118 L CA 2.456 57.286 54.840 -0.016 0.000 0.752 118 L CB -0.738 41.327 42.059 0.009 0.000 0.896 118 L HN 0.484 nan 8.230 nan 0.000 0.433 119 C N 0.322 119.612 119.300 -0.017 0.000 2.429 119 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 119 C C 2.804 177.780 174.990 -0.024 0.000 1.262 119 C CA 0.830 59.852 59.018 0.006 0.000 1.733 119 C CB -1.832 25.926 27.740 0.031 0.000 2.010 119 C HN 0.807 nan 8.230 nan 0.000 0.483 120 G N -0.055 108.699 108.800 -0.077 0.000 2.421 120 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 120 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 120 G C 1.451 176.328 174.900 -0.038 0.000 1.171 120 G CA 0.904 45.965 45.100 -0.065 0.000 0.775 120 G HN 0.317 nan 8.290 nan 0.000 0.543 121 M N 0.525 120.101 119.600 -0.039 0.000 2.159 121 M HA 0.136 4.615 4.480 -0.000 0.000 0.263 121 M C 2.535 178.829 176.300 -0.010 0.000 1.063 121 M CA 0.614 55.898 55.300 -0.027 0.000 1.110 121 M CB -1.259 31.325 32.600 -0.026 0.000 1.374 121 M HN 0.157 nan 8.290 nan 0.000 0.411 122 L N -1.099 120.124 121.223 0.000 0.000 2.093 122 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 122 L C 2.501 179.385 176.870 0.023 0.000 1.085 122 L CA 1.307 56.156 54.840 0.015 0.000 0.755 122 L CB -1.450 40.624 42.059 0.024 0.000 0.904 122 L HN 0.397 nan 8.230 nan 0.000 0.435 123 G N 0.335 109.147 108.800 0.021 0.000 2.418 123 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 123 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 123 G C 1.611 176.522 174.900 0.017 0.000 1.158 123 G CA 0.652 45.770 45.100 0.029 0.000 0.771 123 G HN 0.224 nan 8.290 nan 0.000 0.545 124 L N 1.228 122.449 121.223 -0.002 0.000 2.046 124 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 124 L C 3.079 179.960 176.870 0.018 0.000 1.077 124 L CA 2.131 56.967 54.840 -0.007 0.000 0.747 124 L CB -0.503 41.543 42.059 -0.023 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.294 121.537 122.820 0.018 0.000 1.902 125 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 125 A C 2.239 179.852 177.584 0.047 0.000 1.181 125 A CA 1.976 54.028 52.037 0.025 0.000 0.623 125 A CB -1.027 17.984 19.000 0.017 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.276 119.673 119.914 0.058 0.000 2.358 126 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 126 V C 3.040 179.210 176.094 0.126 0.000 1.047 126 V CA 1.779 64.132 62.300 0.089 0.000 1.035 126 V CB -1.193 30.684 31.823 0.090 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.206 123.091 122.820 0.108 0.000 1.858 127 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 127 A C 2.472 180.171 177.584 0.192 0.000 1.190 127 A CA 2.252 54.377 52.037 0.147 0.000 0.617 127 A CB -1.005 18.035 19.000 0.068 0.000 0.827 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 A N 0.076 122.972 122.820 0.127 0.000 1.859 128 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 128 A C 2.469 180.161 177.584 0.180 0.000 1.209 128 A CA 2.862 54.976 52.037 0.129 0.000 0.639 128 A CB -1.335 17.709 19.000 0.073 0.000 0.835 128 A HN 0.636 nan 8.150 nan 0.000 0.450 129 S N 0.244 116.033 115.700 0.148 0.000 2.365 129 S HA -0.200 4.269 4.470 -0.000 0.000 0.225 129 S C 1.859 176.605 174.600 0.244 0.000 1.039 129 S CA 1.688 59.986 58.200 0.163 0.000 1.033 129 S CB -0.765 62.502 63.200 0.111 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.406 122.776 121.223 0.245 0.000 1.956 130 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 130 L C 2.473 179.438 176.870 0.157 0.000 1.073 130 L CA 1.188 56.160 54.840 0.219 0.000 0.762 130 L CB -0.857 41.411 42.059 0.348 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.525 120.215 120.570 0.283 0.000 2.074 131 I HA -0.438 3.732 4.170 -0.000 0.000 0.238 131 I C 2.592 178.891 176.117 0.304 0.000 1.037 131 I CA 2.303 63.791 61.300 0.312 0.000 1.301 131 I CB -1.342 36.830 38.000 0.286 0.000 1.016 131 I HN 0.344 nan 8.210 nan 0.000 0.400 132 Y N 1.785 122.184 120.300 0.166 0.000 2.165 132 Y HA -0.232 4.317 4.550 -0.000 0.000 0.286 132 Y C 2.643 178.639 175.900 0.159 0.000 1.155 132 Y CA 2.149 60.356 58.100 0.178 0.000 1.164 132 Y CB -0.225 38.309 38.460 0.123 0.000 0.978 132 Y HN 0.151 nan 8.280 nan 0.000 0.513 133 A N 1.539 124.600 122.820 0.402 0.000 1.865 133 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 133 A C 2.259 179.842 177.584 -0.002 0.000 1.191 133 A CA 2.202 54.378 52.037 0.233 0.000 0.623 133 A CB -0.705 18.426 19.000 0.219 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.396 118.065 120.500 -0.066 0.000 2.115 134 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 134 R C 1.952 178.274 176.300 0.038 0.000 1.100 134 R CA 1.313 57.305 56.100 -0.180 0.000 0.980 134 R CB -0.566 29.396 30.300 -0.564 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.311 123.266 119.950 0.009 0.000 2.206 135 F HA -0.033 4.493 4.527 -0.000 0.000 0.298 135 F C 1.083 176.787 175.800 -0.159 0.000 1.090 135 F CA 1.231 59.253 58.000 0.037 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 0.380 114.762 114.554 -0.287 0.000 4.058 136 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 136 T C -0.063 174.437 174.700 -0.334 0.000 1.264 136 T CA -0.501 61.347 62.100 -0.420 0.000 1.094 136 T CB -0.833 67.631 68.868 -0.674 0.000 1.316 136 T HN 0.108 nan 8.240 nan 0.000 0.872 137 R N 1.960 122.243 120.500 -0.362 0.000 2.393 137 R HA 0.562 4.902 4.340 -0.000 0.000 0.315 137 R C -2.729 173.266 176.300 -0.507 0.000 0.952 137 R CA -1.708 54.188 56.100 -0.341 0.000 0.842 137 R CB 1.175 31.327 30.300 -0.247 0.000 1.163 137 R HN 0.313 nan 8.270 nan 0.000 0.450 138 P HA 0.338 nan 4.420 nan 0.000 0.280 138 P C -0.984 175.963 177.300 -0.588 0.000 1.272 138 P CA -0.677 61.775 63.100 -1.081 0.000 0.819 138 P CB 1.213 32.124 31.700 -1.315 0.000 1.122 139 T N -2.720 111.543 114.554 -0.486 0.000 2.937 139 T HA 0.687 5.037 4.350 -0.000 0.000 0.297 139 T C -0.293 174.424 174.700 0.028 0.000 0.991 139 T CA -0.908 61.086 62.100 -0.176 0.000 0.990 139 T CB 1.032 69.821 68.868 -0.132 0.000 0.991 139 T HN 0.473 nan 8.240 nan 0.000 0.440 140 A N 2.046 124.939 122.820 0.121 0.000 2.566 140 A HA 0.487 4.807 4.320 -0.000 0.000 0.245 140 A C 1.449 179.134 177.584 0.168 0.000 1.056 140 A CA 0.108 52.314 52.037 0.282 0.000 0.757 140 A CB -0.420 18.769 19.000 0.315 0.000 0.979 140 A HN 1.380 nan 8.150 nan 0.000 0.508 141 G N 2.215 111.141 108.800 0.209 0.000 3.318 141 G HA2 0.364 4.323 3.960 -0.000 0.000 0.230 141 G HA3 0.364 4.323 3.960 -0.000 0.000 0.230 141 G C 0.154 175.036 174.900 -0.030 0.000 1.317 141 G CA 0.014 45.163 45.100 0.081 0.000 1.197 141 G HN 0.629 nan 8.290 nan 0.000 0.514 142 V N 0.737 120.609 119.914 -0.070 0.000 2.465 142 V HA 0.419 4.538 4.120 -0.000 0.000 0.279 142 V C -0.051 175.900 176.094 -0.238 0.000 1.045 142 V CA -0.896 61.256 62.300 -0.248 0.000 0.938 142 V CB 1.600 33.121 31.823 -0.503 0.000 0.986 142 V HN 0.243 nan 8.190 nan 0.000 0.467 143 L N 5.478 126.508 121.223 -0.321 0.000 2.322 143 L HA 0.676 5.015 4.340 -0.000 0.000 0.281 143 L C -0.974 175.781 176.870 -0.192 0.000 1.014 143 L CA 0.113 54.842 54.840 -0.185 0.000 0.815 143 L CB 1.236 43.140 42.059 -0.258 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.491 122.445 119.950 0.007 0.000 2.420 144 F HA 0.441 4.968 4.527 -0.000 0.000 0.342 144 F C 0.793 176.711 175.800 0.195 0.000 1.113 144 F CA -0.533 57.457 58.000 -0.017 0.000 1.059 144 F CB 1.444 40.145 39.000 -0.498 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.590 116.437 115.700 0.244 0.000 2.626 145 S HA -0.054 4.416 4.470 -0.000 0.000 0.303 145 S C 1.219 176.083 174.600 0.441 0.000 1.256 145 S CA -0.108 58.107 58.200 0.025 0.000 1.069 145 S CB 0.544 63.520 63.200 -0.375 0.000 0.807 145 S HN 0.814 nan 8.310 nan 0.000 0.500 146 S N 2.667 118.729 115.700 0.604 0.000 2.440 146 S HA -0.048 4.421 4.470 -0.000 0.000 0.238 146 S C 0.743 175.605 174.600 0.437 0.000 1.010 146 S CA 0.330 58.799 58.200 0.447 0.000 0.972 146 S CB -0.329 62.965 63.200 0.156 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.129 120.525 120.500 0.257 0.000 2.867 147 R HA 0.640 4.979 4.340 -0.000 0.000 0.268 147 R C -0.449 175.690 176.300 -0.268 0.000 1.014 147 R CA -0.651 55.422 56.100 -0.045 0.000 0.946 147 R CB 1.350 31.600 30.300 -0.084 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.617 119.892 119.600 -0.542 0.000 2.706 148 M HA 0.624 5.104 4.480 -0.000 0.000 0.304 148 M C 0.013 176.023 176.300 -0.483 0.000 1.217 148 M CA -1.242 53.761 55.300 -0.494 0.000 0.922 148 M CB 1.980 34.169 32.600 -0.685 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.575 119.062 119.914 -0.462 0.000 2.971 149 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 149 V C -1.442 174.366 176.094 -0.476 0.000 1.130 149 V CA -0.773 61.218 62.300 -0.516 0.000 0.964 149 V CB 2.266 33.736 31.823 -0.588 0.000 1.029 149 V HN 0.830 nan 8.190 nan 0.000 0.427 150 I N 4.393 124.638 120.570 -0.542 0.000 2.362 150 I HA 0.789 4.959 4.170 -0.000 0.000 0.289 150 I C 0.031 175.991 176.117 -0.262 0.000 0.994 150 I CA -0.051 60.976 61.300 -0.456 0.000 1.158 150 I CB 1.690 39.230 38.000 -0.768 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.575 119.182 115.700 -0.154 0.000 2.587 151 S HA 0.398 4.868 4.470 -0.000 0.000 0.269 151 S C -1.562 173.071 174.600 0.056 0.000 1.154 151 S CA -1.045 57.104 58.200 -0.086 0.000 0.824 151 S CB 1.990 65.037 63.200 -0.255 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.259 121.735 120.400 0.127 0.000 2.317 152 D HA 0.552 5.191 4.640 -0.000 0.000 0.252 152 D C -0.904 175.533 176.300 0.228 0.000 1.174 152 D CA 0.418 54.504 54.000 0.144 0.000 0.866 152 D CB 0.450 41.314 40.800 0.106 0.000 1.127 152 D HN 0.464 nan 8.370 nan 0.000 0.467 153 F N 0.988 120.965 119.950 0.045 0.000 2.551 153 F HA 0.276 4.803 4.527 0.000 0.000 0.316 153 F C 0.545 176.360 175.800 0.024 0.000 1.089 153 F CA -0.973 57.054 58.000 0.045 0.000 0.915 153 F CB 1.463 40.494 39.000 0.052 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.917 123.668 120.200 -0.748 0.000 2.162 154 E HA -0.203 4.147 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 57.506 56.400 -0.486 0.000 0.712 154 E CB -1.205 28.140 29.700 -0.593 0.000 1.107 154 E HN 1.321 nan 8.360 nan 0.000 0.347 155 G N -2.092 106.658 108.800 -0.085 0.000 2.148 155 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 155 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 155 G C 0.106 175.011 174.900 0.008 0.000 0.981 155 G CA 0.836 45.918 45.100 -0.030 0.000 0.670 155 G HN 0.867 nan 8.290 nan 0.000 0.528 156 K N -0.521 119.902 120.400 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 55.097 56.287 0.044 0.000 0.826 156 K CB 1.645 34.156 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 -0.658 176.661 177.300 0.031 0.000 1.204 157 P CA 0.125 63.258 63.100 0.055 0.000 0.768 157 P CB 0.931 32.666 31.700 0.058 0.000 0.842 158 T N 3.217 117.782 114.554 0.020 0.000 2.881 158 T HA 0.379 4.728 4.350 -0.000 0.000 0.290 158 T C -0.588 174.064 174.700 -0.080 0.000 1.000 158 T CA -0.542 61.545 62.100 -0.022 0.000 0.978 158 T CB 0.881 69.751 68.868 0.004 0.000 0.997 158 T HN 0.130 nan 8.240 nan 0.000 0.443 159 L N 5.343 126.519 121.223 -0.078 0.000 2.367 159 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 159 L C -0.341 176.462 176.870 -0.111 0.000 1.129 159 L CA 0.304 55.048 54.840 -0.159 0.000 0.839 159 L CB -0.061 41.912 42.059 -0.143 0.000 1.133 159 L HN 0.696 nan 8.230 nan 0.000 0.453 160 M N 4.726 124.246 119.600 -0.133 0.000 2.618 160 M HA 0.732 5.211 4.480 -0.000 0.000 0.281 160 M C -1.124 175.178 176.300 0.004 0.000 1.267 160 M CA -0.874 54.392 55.300 -0.057 0.000 0.845 160 M CB 2.317 34.912 32.600 -0.009 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.458 120.037 119.600 -0.035 0.000 2.843 161 M HA 0.852 5.332 4.480 -0.000 0.000 0.273 161 M C -1.400 174.698 176.300 -0.338 0.000 1.286 161 M CA -0.617 54.638 55.300 -0.075 0.000 0.807 161 M CB 2.027 34.619 32.600 -0.013 0.000 1.684 161 M HN 0.746 nan 8.290 nan 0.000 0.458 162 R N 0.076 120.276 120.500 -0.501 0.000 2.668 162 R HA 0.889 5.229 4.340 -0.000 0.000 0.272 162 R C -2.001 174.234 176.300 -0.108 0.000 1.019 162 R CA -0.921 54.935 56.100 -0.407 0.000 0.894 162 R CB 1.266 31.212 30.300 -0.591 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.508 122.690 121.223 -0.069 0.000 2.325 163 L HA 0.816 5.155 4.340 -0.000 0.000 0.278 163 L C -0.281 176.649 176.870 0.101 0.000 1.023 163 L CA -0.947 53.827 54.840 -0.110 0.000 0.811 163 L CB 2.037 43.814 42.059 -0.470 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.916 124.595 122.820 -0.234 0.000 2.343 164 A HA 0.516 4.836 4.320 -0.000 0.000 0.316 164 A C -0.757 176.658 177.584 -0.281 0.000 1.104 164 A CA -0.633 51.189 52.037 -0.359 0.000 0.768 164 A CB 1.143 19.508 19.000 -1.059 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.298 120.816 118.700 -0.303 0.000 2.475 165 N HA 0.145 4.885 4.740 -0.000 0.000 0.267 165 N C 0.259 175.595 175.510 -0.289 0.000 1.169 165 N CA -0.138 52.681 53.050 -0.386 0.000 0.947 165 N CB 0.533 38.580 38.487 -0.734 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.286 123.393 121.223 -0.194 0.000 2.592 166 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 166 L C 0.637 177.443 176.870 -0.107 0.000 1.127 166 L CA 0.269 55.016 54.840 -0.155 0.000 0.884 166 L CB 0.022 42.013 42.059 -0.114 0.000 1.065 166 L HN 0.411 nan 8.230 nan 0.000 0.457 167 R N -1.267 119.178 120.500 -0.092 0.000 2.888 167 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 167 R C 0.616 176.861 176.300 -0.091 0.000 1.020 167 R CA -0.860 55.204 56.100 -0.060 0.000 0.963 167 R CB 1.489 31.795 30.300 0.010 0.000 1.197 167 R HN -0.203 nan 8.270 nan 0.000 0.481 168 I N 0.236 120.761 120.570 -0.076 0.000 2.394 168 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 168 I C 0.331 176.394 176.117 -0.090 0.000 1.136 168 I CA 0.992 62.242 61.300 -0.083 0.000 1.425 168 I CB -0.625 37.336 38.000 -0.065 0.000 1.079 168 I HN 0.470 nan 8.210 nan 0.000 0.425 169 E N 1.920 122.082 120.200 -0.063 0.000 2.422 169 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 169 E C 0.000 176.488 176.600 -0.187 0.000 1.108 169 E CA 0.116 56.476 56.400 -0.066 0.000 0.943 169 E CB 0.167 29.892 29.700 0.041 0.000 0.961 169 E HN 0.258 nan 8.360 nan 0.000 0.443 170 Q N 1.158 120.837 119.800 -0.202 0.000 2.301 170 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 170 Q C -0.269 175.585 176.000 -0.244 0.000 1.035 170 Q CA -0.642 55.023 55.803 -0.229 0.000 0.856 170 Q CB 1.892 30.554 28.738 -0.128 0.000 1.337 170 Q HN 0.458 nan 8.270 nan 0.000 0.450 171 I N 2.859 123.336 120.570 -0.154 0.000 2.354 171 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 171 I C 0.128 176.333 176.117 0.146 0.000 0.989 171 I CA -0.983 60.329 61.300 0.020 0.000 1.188 171 I CB 1.099 39.253 38.000 0.256 0.000 1.342 171 I HN 0.545 nan 8.210 nan 0.000 0.457 172 I N 2.811 123.477 120.570 0.159 0.000 2.437 172 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 172 I C 0.476 176.661 176.117 0.113 0.000 0.984 172 I CA -0.512 60.861 61.300 0.121 0.000 1.214 172 I CB 1.487 39.541 38.000 0.090 0.000 1.365 172 I HN 0.852 nan 8.210 nan 0.000 0.469 173 E N 2.605 122.840 120.200 0.060 0.000 2.199 173 E HA -0.268 4.081 4.350 -0.000 0.000 0.208 173 E C -0.475 176.153 176.600 0.046 0.000 1.310 173 E CA 0.453 56.875 56.400 0.036 0.000 0.709 173 E CB -1.796 27.920 29.700 0.026 0.000 1.127 173 E HN 0.954 nan 8.360 nan 0.000 0.354 174 A N 1.959 124.826 122.820 0.078 0.000 2.371 174 A HA 0.503 4.823 4.320 -0.000 0.000 0.257 174 A C 0.137 177.758 177.584 0.062 0.000 1.089 174 A CA 0.415 52.480 52.037 0.047 0.000 0.794 174 A CB 0.617 19.816 19.000 0.332 0.000 1.029 174 A HN 0.636 nan 8.150 nan 0.000 0.488 175 D N -1.042 119.314 120.400 -0.073 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 -0.084 0.000 1.232 175 D CA -0.532 53.519 54.000 0.085 0.000 0.819 175 D CB 1.399 42.215 40.800 0.027 0.000 1.401 175 D HN 0.678 nan 8.370 nan 0.000 0.429 176 V N 0.033 119.888 119.914 -0.098 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 -0.226 0.000 1.104 176 V CA -0.446 61.772 62.300 -0.138 0.000 0.954 176 V CB 2.071 33.714 31.823 -0.301 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.535 124.624 119.070 0.032 0.000 2.489 177 H HA 0.483 5.039 4.556 -0.000 0.000 0.343 177 H C -1.248 174.121 175.328 0.068 0.000 1.086 177 H CA -0.614 55.465 56.048 0.052 0.000 1.198 177 H CB 2.237 32.038 29.762 0.065 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.857 126.179 121.223 0.165 0.000 2.301 178 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 178 L C -0.958 176.001 176.870 0.149 0.000 1.022 178 L CA -0.629 54.298 54.840 0.145 0.000 0.854 178 L CB 0.702 42.810 42.059 0.082 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.873 125.879 119.914 0.153 0.000 2.384 179 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 179 V C -0.132 175.962 176.094 0.000 0.000 1.020 179 V CA -0.829 61.531 62.300 0.100 0.000 0.850 179 V CB 1.670 33.560 31.823 0.112 0.000 0.987 179 V HN 0.625 nan 8.190 nan 0.000 0.436 180 L N 7.715 128.910 121.223 -0.046 0.000 2.319 180 L HA 0.588 4.928 4.340 -0.000 0.000 0.280 180 L C -0.385 176.296 176.870 -0.315 0.000 1.099 180 L CA 0.593 55.241 54.840 -0.321 0.000 0.828 180 L CB 1.162 43.087 42.059 -0.223 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.458 126.086 119.914 -0.477 0.000 2.495 181 V HA 0.784 4.904 4.120 -0.000 0.000 0.298 181 V C -0.180 175.728 176.094 -0.310 0.000 1.031 181 V CA -0.586 61.434 62.300 -0.466 0.000 0.871 181 V CB 1.483 32.877 31.823 -0.715 0.000 0.988 181 V HN 1.005 nan 8.190 nan 0.000 0.432 182 R N 1.947 122.344 120.500 -0.172 0.000 2.690 182 R HA 0.618 4.958 4.340 -0.000 0.000 0.269 182 R C -1.211 175.040 176.300 -0.082 0.000 1.037 182 R CA -0.669 55.367 56.100 -0.107 0.000 0.877 182 R CB 1.442 31.680 30.300 -0.102 0.000 1.255 182 R HN 0.449 nan 8.270 nan 0.000 0.467 183 S N 0.859 116.500 115.700 -0.097 0.000 2.565 183 S HA 0.274 4.743 4.470 -0.000 0.000 0.276 183 S C -0.606 173.850 174.600 -0.240 0.000 1.326 183 S CA -0.631 57.469 58.200 -0.167 0.000 1.045 183 S CB 0.793 63.921 63.200 -0.119 0.000 0.918 183 S HN 0.506 nan 8.310 nan 0.000 0.505 184 E N 0.916 120.825 120.200 -0.485 0.000 2.433 184 E HA 0.492 4.842 4.350 -0.000 0.000 0.273 184 E C -1.182 175.110 176.600 -0.514 0.000 0.950 184 E CA -0.915 55.183 56.400 -0.503 0.000 0.796 184 E CB 1.275 30.628 29.700 -0.578 0.000 1.330 184 E HN 0.268 nan 8.360 nan 0.000 0.455 185 I N 1.459 121.884 120.570 -0.242 0.000 2.406 185 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 185 I C 0.464 176.617 176.117 0.061 0.000 0.999 185 I CA -0.463 60.792 61.300 -0.076 0.000 1.124 185 I CB 1.300 39.285 38.000 -0.026 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.307 120.143 115.700 0.226 0.000 2.593 186 S HA 0.106 4.576 4.470 -0.000 0.000 0.269 186 S C 1.238 175.913 174.600 0.125 0.000 1.334 186 S CA 0.012 58.360 58.200 0.246 0.000 1.015 186 S CB 0.799 64.158 63.200 0.266 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.281 121.141 119.800 0.099 0.000 2.112 187 Q HA -0.189 4.150 4.340 -0.000 0.000 0.206 187 Q C 1.512 177.545 176.000 0.056 0.000 0.987 187 Q CA 2.052 57.894 55.803 0.065 0.000 0.858 187 Q CB -0.258 28.512 28.738 0.053 0.000 0.905 187 Q HN 0.728 nan 8.270 nan 0.000 0.420 188 E N -0.337 119.898 120.200 0.059 0.000 2.463 188 E HA -0.022 4.327 4.350 -0.000 0.000 0.201 188 E C 0.845 177.478 176.600 0.055 0.000 1.045 188 E CA 0.728 57.156 56.400 0.048 0.000 0.872 188 E CB -0.263 29.461 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 0.072 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 0.257 175.209 174.900 0.087 0.000 1.042 189 G CA 0.319 45.459 45.100 0.068 0.000 0.791 189 G HN 0.455 nan 8.290 nan 0.000 0.502 190 M N -0.438 119.245 119.600 0.139 0.000 2.162 190 M HA 0.759 5.238 4.480 -0.000 0.000 0.356 190 M C 0.639 177.092 176.300 0.256 0.000 1.303 190 M CA -0.112 55.299 55.300 0.185 0.000 1.116 190 M CB 1.346 34.060 32.600 0.191 0.000 1.632 190 M HN 1.339 nan 8.290 nan 0.000 0.469 191 V N 7.702 127.708 119.914 0.154 0.000 2.288 191 V HA 0.716 4.836 4.120 -0.000 0.000 0.266 191 V C -0.673 175.468 176.094 0.078 0.000 1.048 191 V CA -0.508 61.817 62.300 0.043 0.000 0.842 191 V CB -0.941 30.878 31.823 -0.007 0.000 1.064 191 V HN 0.986 nan 8.190 nan 0.000 0.472 192 F N 5.278 125.236 119.950 0.014 0.000 2.613 192 F HA 0.796 5.323 4.527 -0.000 0.000 0.342 192 F C -0.017 175.799 175.800 0.026 0.000 1.066 192 F CA -1.452 56.558 58.000 0.016 0.000 1.002 192 F CB 0.958 39.968 39.000 0.017 0.000 1.319 192 F HN 0.068 nan 8.300 nan 0.000 0.495 193 R N 1.915 122.561 120.500 0.242 0.000 2.297 193 R HA 0.455 4.795 4.340 -0.000 0.000 0.308 193 R C -0.770 175.766 176.300 0.393 0.000 1.029 193 R CA -0.595 55.606 56.100 0.169 0.000 0.929 193 R CB 1.558 31.947 30.300 0.149 0.000 1.046 193 R HN 0.841 nan 8.270 nan 0.000 0.461 194 R N 2.365 123.046 120.500 0.301 0.000 2.807 194 R HA 0.453 4.792 4.340 -0.000 0.000 0.276 194 R C -0.971 175.533 176.300 0.340 0.000 0.979 194 R CA -0.550 55.794 56.100 0.407 0.000 0.928 194 R CB 1.341 31.870 30.300 0.382 0.000 1.191 194 R HN 0.421 nan 8.270 nan 0.000 0.471 195 F N 1.861 121.771 119.950 -0.066 0.000 2.436 195 F HA 0.341 4.867 4.527 -0.000 0.000 0.340 195 F C -0.164 175.527 175.800 -0.182 0.000 1.113 195 F CA -0.845 57.114 58.000 -0.069 0.000 1.022 195 F CB 1.581 40.549 39.000 -0.054 0.000 1.128 195 F HN 0.478 nan 8.300 nan 0.000 0.466 196 H N 1.317 120.461 119.070 0.123 0.000 2.587 196 H HA 0.146 4.702 4.556 -0.000 0.000 0.325 196 H C -0.710 174.667 175.328 0.083 0.000 1.012 196 H CA -0.753 55.353 56.048 0.097 0.000 1.213 196 H CB 0.993 30.789 29.762 0.058 0.000 1.431 196 H HN 0.428 nan 8.280 nan 0.000 0.492 197 D N 3.294 123.809 120.400 0.191 0.000 2.390 197 D HA 0.069 4.709 4.640 -0.000 0.000 0.249 197 D C -0.440 175.949 176.300 0.148 0.000 1.144 197 D CA -0.044 54.059 54.000 0.172 0.000 0.880 197 D CB 0.847 41.756 40.800 0.181 0.000 1.182 197 D HN 0.463 nan 8.370 nan 0.000 0.451 198 L N 3.304 124.575 121.223 0.079 0.000 2.272 198 L HA 0.229 4.569 4.340 -0.000 0.000 0.289 198 L C 0.701 177.670 176.870 0.165 0.000 1.032 198 L CA -0.780 54.036 54.840 -0.039 0.000 0.810 198 L CB 1.461 43.208 42.059 -0.521 0.000 1.205 198 L HN 0.219 nan 8.230 nan 0.000 0.422 199 T N 4.710 119.455 114.554 0.318 0.000 2.871 199 T HA 0.214 4.564 4.350 -0.000 0.000 0.296 199 T C 0.206 175.082 174.700 0.292 0.000 0.998 199 T CA 0.032 62.287 62.100 0.258 0.000 1.162 199 T CB 0.056 69.049 68.868 0.209 0.000 0.947 199 T HN 0.280 nan 8.240 nan 0.000 0.536 200 L N 3.266 124.590 121.223 0.168 0.000 2.322 200 L HA 0.333 4.673 4.340 -0.000 0.000 0.279 200 L C 2.199 179.129 176.870 0.100 0.000 1.036 200 L CA -0.867 54.051 54.840 0.129 0.000 0.807 200 L CB 1.346 43.453 42.059 0.079 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.422 114.178 114.554 0.076 0.000 2.881 201 T HA -0.155 4.195 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 0.923 63.067 62.100 0.073 0.000 1.131 201 T CB -0.002 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 0.171 176.683 176.300 0.354 0.000 1.124 202 R CA 0.098 56.329 56.100 0.217 0.000 0.945 202 R CB 1.467 31.904 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 0.245 0.000 2.506 203 S HA 0.299 4.768 4.470 -0.000 0.000 0.219 203 S C 0.309 175.078 174.600 0.280 0.000 1.031 203 S CA -0.066 58.256 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 1.861 122.472 120.500 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 -0.129 0.000 0.968 204 R CA -0.155 55.996 56.100 0.084 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 3.979 119.520 115.700 -0.265 0.000 2.746 205 S HA 0.376 4.845 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 -1.402 56.522 58.200 -0.460 0.000 1.116 205 S CB 1.382 63.943 63.200 -1.066 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.131 nan 4.420 nan 0.000 0.220 206 P C -0.095 177.196 177.300 -0.016 0.000 1.148 206 P CA 0.955 64.028 63.100 -0.045 0.000 0.803 206 P CB 0.108 31.781 31.700 -0.044 0.000 0.782 207 I N -1.280 119.271 120.570 -0.032 0.000 2.623 207 I HA 0.192 4.362 4.170 -0.000 0.000 0.275 207 I C -0.649 175.495 176.117 0.045 0.000 1.108 207 I CA -1.021 60.281 61.300 0.003 0.000 1.120 207 I CB 0.761 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 5.517 125.434 119.950 -0.056 0.000 2.424 208 F HA 0.365 4.891 4.527 -0.001 0.000 0.356 208 F C 0.988 176.775 175.800 -0.021 0.000 1.110 208 F CA -0.252 57.736 58.000 -0.021 0.000 1.161 208 F CB 1.038 40.127 39.000 0.147 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.186 119.633 115.700 -0.421 0.000 2.648 209 S HA 0.256 4.725 4.470 -0.000 0.000 0.270 209 S C 0.654 174.971 174.600 -0.471 0.000 1.082 209 S CA -0.011 57.924 58.200 -0.441 0.000 1.116 209 S CB 0.234 63.316 63.200 -0.197 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.026 120.980 121.223 -0.361 0.000 3.383 210 L HA 0.565 4.905 4.340 -0.000 0.000 0.169 210 L C 0.493 177.324 176.870 -0.066 0.000 1.161 210 L CA -0.022 54.717 54.840 -0.169 0.000 0.847 210 L CB -0.137 41.985 42.059 0.106 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.130 114.724 115.700 0.256 0.000 2.549 211 S HA 0.587 5.056 4.470 -0.000 0.000 0.280 211 S C -2.487 172.473 174.600 0.600 0.000 1.109 211 S CA -0.373 58.058 58.200 0.385 0.000 0.905 211 S CB 1.932 65.244 63.200 0.187 0.000 1.081 211 S HN 0.227 nan 8.310 nan 0.000 0.477 212 W N 3.496 124.964 121.300 0.280 0.000 2.830 212 W HA 0.530 5.190 4.660 -0.001 0.000 0.335 212 W C -1.437 175.067 176.519 -0.024 0.000 1.043 212 W CA -0.755 56.644 57.345 0.091 0.000 1.239 212 W CB 1.153 30.537 29.460 -0.127 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.755 120.515 114.554 0.343 0.000 2.753 213 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 213 T C -0.137 174.533 174.700 -0.050 0.000 0.981 213 T CA -0.300 61.802 62.100 0.004 0.000 0.956 213 T CB 0.600 69.464 68.868 -0.006 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.272 125.006 119.914 -0.300 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 -0.144 0.000 1.053 214 V CA -0.611 61.504 62.300 -0.310 0.000 0.996 214 V CB 0.929 32.457 31.823 -0.493 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.603 123.156 119.600 -0.078 0.000 2.386 215 M HA 0.425 4.905 4.480 -0.000 0.000 0.293 215 M C -1.161 175.157 176.300 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 34.793 32.600 -0.171 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.834 122.870 119.070 -0.057 0.000 2.725 216 H HA 0.468 5.024 4.556 -0.000 0.000 0.283 216 H C -2.656 172.669 175.328 -0.005 0.000 1.110 216 H CA -1.717 54.323 56.048 -0.013 0.000 1.289 216 H CB 1.072 30.835 29.762 0.002 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.062 nan 4.420 nan 0.000 0.264 217 P C -0.255 176.740 177.300 -0.508 0.000 1.179 217 P CA 0.539 63.479 63.100 -0.267 0.000 0.763 217 P CB 1.155 32.764 31.700 -0.150 0.000 0.806 218 I N 3.246 123.682 120.570 -0.223 0.000 2.328 218 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 218 I C 0.581 176.703 176.117 0.007 0.000 1.012 218 I CA -0.316 60.930 61.300 -0.089 0.000 1.195 218 I CB 1.217 39.260 38.000 0.072 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.443 123.798 120.400 -0.076 0.000 2.867 219 D HA 0.145 4.785 4.640 -0.000 0.000 0.308 219 D C 0.867 176.744 176.300 -0.705 0.000 1.202 219 D CA -0.546 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 -1.326 117.225 119.070 -0.866 0.000 2.541 220 H HA -0.039 4.517 4.556 -0.001 0.000 0.289 220 H C 0.541 175.652 175.328 -0.362 0.000 1.054 220 H CA 1.192 56.638 56.048 -1.003 0.000 1.250 220 H CB -0.454 28.905 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.244 119.221 119.070 -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 0.069 0.000 0.953 221 H CA -0.087 55.963 56.048 0.004 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 1.753 117.564 115.700 0.186 0.000 2.510 222 S HA 0.026 4.496 4.470 -0.000 0.000 0.279 222 S C -1.688 173.064 174.600 0.253 0.000 1.284 222 S CA -1.458 56.928 58.200 0.310 0.000 1.059 222 S CB 0.723 64.145 63.200 0.371 0.000 0.901 222 S HN 0.098 nan 8.310 nan 0.000 0.491 223 P HA 0.003 nan 4.420 nan 0.000 0.231 223 P C 0.590 177.918 177.300 0.047 0.000 1.158 223 P CA 0.781 63.864 63.100 -0.028 0.000 0.763 223 P CB -0.224 31.248 31.700 -0.380 0.000 0.805 224 I N -6.892 113.787 120.570 0.183 0.000 3.877 224 I HA 0.265 4.435 4.170 -0.000 0.000 0.332 224 I C 0.025 176.286 176.117 0.239 0.000 1.525 224 I CA -1.011 60.412 61.300 0.204 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 3.224 123.594 120.300 0.117 0.000 2.610 225 Y HA 0.374 4.924 4.550 -0.001 0.000 0.332 225 Y C 1.503 177.459 175.900 0.093 0.000 1.201 225 Y CA 0.663 58.822 58.100 0.099 0.000 1.465 225 Y CB 0.589 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 4.417 112.821 108.800 -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 -0.151 0.000 0.998 226 G CA 0.604 45.414 45.100 -0.484 0.000 1.046 226 G HN 0.762 nan 8.290 nan 0.000 0.513 227 E N 0.040 120.231 120.200 -0.016 0.000 2.187 227 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 227 E C 0.937 177.583 176.600 0.078 0.000 0.896 227 E CA -0.029 56.408 56.400 0.061 0.000 0.766 227 E CB 1.112 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 0.573 115.090 114.554 -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 -0.266 0.000 1.022 228 T CA -0.425 61.490 62.100 -0.309 0.000 0.933 228 T CB 0.544 69.223 68.868 -0.315 0.000 1.280 228 T HN 0.426 nan 8.240 nan 0.000 0.566 229 D N 0.482 120.537 120.400 -0.576 0.000 2.084 229 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 229 D C 2.592 178.846 176.300 -0.077 0.000 0.985 229 D CA 2.039 55.895 54.000 -0.240 0.000 0.826 229 D CB -0.752 39.795 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 -0.034 0.000 1.016 230 E CA 2.939 59.292 56.400 -0.078 0.000 0.818 230 E CB -1.987 27.657 29.700 -0.092 0.000 0.749 230 E HN 0.634 nan 8.360 nan 0.000 0.453 231 T N -0.795 113.742 114.554 -0.028 0.000 2.833 231 T HA -0.025 4.324 4.350 -0.000 0.000 0.269 231 T C 2.174 176.897 174.700 0.039 0.000 1.054 231 T CA 1.331 63.433 62.100 0.003 0.000 1.135 231 T CB -0.270 68.602 68.868 0.007 0.000 0.869 231 T HN 0.356 nan 8.240 nan 0.000 0.466 232 L N 0.262 121.535 121.223 0.084 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 0.061 0.000 1.073 232 L CA 1.274 56.187 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 0.174 nan 8.230 nan 0.000 0.435 233 R N 0.000 120.524 120.500 0.040 0.000 2.117 233 R HA -0.197 4.142 4.340 -0.000 0.000 0.243 233 R C 1.950 178.240 176.300 -0.016 0.000 1.143 233 R CA 1.604 57.694 56.100 -0.016 0.000 0.968 233 R CB -0.595 29.691 30.300 -0.022 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.303 119.004 118.700 0.002 0.000 2.309 234 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 234 N C 1.241 176.763 175.510 0.020 0.000 1.018 234 N CA 1.520 54.575 53.050 0.007 0.000 0.876 234 N CB -0.020 38.466 38.487 -0.001 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.635 115.078 115.700 0.021 0.000 2.597 235 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 235 S C 0.243 174.886 174.600 0.071 0.000 0.955 235 S CA -0.369 57.840 58.200 0.016 0.000 0.933 235 S CB -0.332 62.861 63.200 -0.011 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.762 121.808 119.070 -0.040 0.000 2.527 236 H HA -0.168 4.387 4.556 -0.000 0.000 0.321 236 H C -0.475 174.807 175.328 -0.077 0.000 1.092 236 H CA 0.726 56.748 56.048 -0.043 0.000 1.118 236 H CB -1.686 28.049 29.762 -0.045 0.000 1.536 236 H HN 0.691 nan 8.280 nan 0.000 0.407 237 S N 0.940 116.642 115.700 0.004 0.000 2.480 237 S HA 0.658 5.127 4.470 -0.000 0.000 0.286 237 S C 0.180 174.673 174.600 -0.178 0.000 1.180 237 S CA -0.838 57.294 58.200 -0.113 0.000 1.075 237 S CB 2.720 65.819 63.200 -0.168 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.871 120.891 120.200 -0.300 0.000 2.316 238 E HA 0.617 4.967 4.350 -0.000 0.000 0.258 238 E C -1.500 174.760 176.600 -0.567 0.000 0.952 238 E CA -0.875 55.384 56.400 -0.234 0.000 0.818 238 E CB 1.164 30.808 29.700 -0.093 0.000 1.260 238 E HN 0.603 nan 8.360 nan 0.000 0.416 239 F N 1.124 121.078 119.950 0.007 0.000 2.507 239 F HA 0.340 4.867 4.527 -0.000 0.000 0.328 239 F C -0.810 174.999 175.800 0.016 0.000 1.136 239 F CA -0.919 57.099 58.000 0.030 0.000 0.930 239 F CB 1.258 40.316 39.000 0.098 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.695 125.981 121.223 0.104 0.000 2.307 240 L HA 0.773 5.112 4.340 -0.000 0.000 0.284 240 L C -1.077 175.854 176.870 0.102 0.000 1.023 240 L CA -0.801 54.054 54.840 0.025 0.000 0.810 240 L CB 1.582 43.615 42.059 -0.043 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.128 126.087 119.914 0.076 0.000 2.384 241 V HA 0.453 4.572 4.120 -0.000 0.000 0.287 241 V C -0.539 175.677 176.094 0.203 0.000 1.020 241 V CA -0.651 61.757 62.300 0.180 0.000 0.850 241 V CB 1.470 33.469 31.823 0.293 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.326 127.700 121.223 0.251 0.000 2.305 242 L HA 0.691 5.030 4.340 -0.000 0.000 0.284 242 L C -1.067 176.014 176.870 0.352 0.000 1.013 242 L CA -0.211 54.799 54.840 0.284 0.000 0.819 242 L CB 1.206 43.377 42.059 0.188 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.714 124.830 119.950 0.277 0.000 2.480 243 F HA 0.832 5.358 4.527 -0.001 0.000 0.329 243 F C -0.273 175.669 175.800 0.236 0.000 1.091 243 F CA 0.267 58.383 58.000 0.194 0.000 0.972 243 F CB 1.811 40.884 39.000 0.122 0.000 1.150 243 F HN 0.773 nan 8.300 nan 0.000 0.467 244 T N 1.977 115.969 114.554 -0.937 0.000 2.853 244 T HA 0.868 5.217 4.350 -0.000 0.000 0.311 244 T C -0.774 173.511 174.700 -0.691 0.000 1.307 244 T CA -0.317 61.475 62.100 -0.513 0.000 1.019 244 T CB 1.292 70.118 68.868 -0.070 0.000 1.264 244 T HN 1.406 nan 8.240 nan 0.000 0.497 245 G N 0.262 108.949 108.800 -0.188 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 -2.061 172.955 174.900 0.193 0.000 1.467 245 G CA -0.914 44.191 45.100 0.009 0.000 0.804 245 G HN 1.186 nan 8.290 nan 0.000 0.535 246 H N 0.316 119.462 119.070 0.126 0.000 2.640 246 H HA 0.511 5.066 4.556 -0.000 0.000 0.297 246 H C -0.313 175.124 175.328 0.182 0.000 1.073 246 H CA -0.514 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 4.677 123.683 119.070 -0.106 0.000 2.668 247 H HA 0.037 4.593 4.556 -0.000 0.000 0.303 247 H C 0.699 175.977 175.328 -0.082 0.000 1.074 247 H CA 0.295 56.347 56.048 0.006 0.000 1.406 247 H CB 0.734 30.578 29.762 0.136 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.436 123.717 120.200 0.135 0.000 2.085 248 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 248 E C 2.035 178.671 176.600 0.059 0.000 0.994 248 E CA 1.216 57.691 56.400 0.126 0.000 0.801 248 E CB 0.197 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 0.819 123.683 122.820 0.073 0.000 1.896 249 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 249 A C 1.821 179.096 177.584 -0.515 0.000 1.206 249 A CA 1.806 53.585 52.037 -0.429 0.000 0.647 249 A CB -0.886 17.465 19.000 -1.082 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.701 118.221 119.950 -0.047 0.000 2.749 250 F HA 0.478 5.005 4.527 -0.000 0.000 0.300 250 F C 1.499 177.277 175.800 -0.037 0.000 1.103 250 F CA 0.422 58.374 58.000 -0.080 0.000 1.342 250 F CB 0.075 38.987 39.000 -0.146 0.000 1.098 250 F HN 0.342 nan 8.300 nan 0.000 0.586 251 A N 1.194 124.062 122.820 0.080 0.000 2.745 251 A HA -0.256 4.063 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 1.322 53.437 52.037 0.130 0.000 0.766 251 A CB -2.068 17.041 19.000 0.182 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.597 119.038 119.800 -0.276 0.000 2.522 252 Q HA 0.372 4.711 4.340 -0.000 0.000 0.285 252 Q C -0.849 175.032 176.000 -0.198 0.000 0.982 252 Q CA -0.850 54.887 55.803 -0.110 0.000 0.805 252 Q CB 0.939 29.705 28.738 0.046 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.488 119.193 118.700 0.008 0.000 2.525 253 N HA 0.363 5.103 4.740 -0.000 0.000 0.271 253 N C -0.676 174.909 175.510 0.126 0.000 1.194 253 N CA 0.260 53.365 53.050 0.092 0.000 0.964 253 N CB 1.299 39.877 38.487 0.152 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.668 119.365 119.914 0.198 0.000 2.962 254 V HA 0.621 4.741 4.120 -0.000 0.000 0.313 254 V C -0.439 175.841 176.094 0.310 0.000 1.099 254 V CA -0.879 61.556 62.300 0.224 0.000 0.971 254 V CB 2.110 34.125 31.823 0.320 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.241 120.443 119.070 0.220 0.000 2.960 255 H HA 0.939 5.495 4.556 -0.000 0.000 0.338 255 H C -1.031 174.503 175.328 0.343 0.000 1.261 255 H CA -0.706 55.509 56.048 0.279 0.000 1.136 255 H CB 2.028 31.887 29.762 0.161 0.000 1.875 255 H HN 1.381 nan 8.280 nan 0.000 0.550 256 A N 1.736 124.861 122.820 0.509 0.000 2.540 256 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 256 A C -0.959 176.945 177.584 0.533 0.000 1.056 256 A CA -0.963 51.345 52.037 0.453 0.000 0.700 256 A CB 1.813 21.133 19.000 0.534 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.152 121.818 120.500 0.277 0.000 2.854 257 R HA 0.904 5.243 4.340 -0.000 0.000 0.271 257 R C -0.886 175.214 176.300 -0.334 0.000 0.996 257 R CA -0.794 55.348 56.100 0.070 0.000 0.961 257 R CB 1.641 31.992 30.300 0.086 0.000 1.182 257 R HN 0.810 nan 8.270 nan 0.000 0.479 258 H N -0.297 118.389 119.070 -0.640 0.000 3.037 258 H HA 0.716 5.272 4.556 -0.000 0.000 0.355 258 H C -1.883 173.120 175.328 -0.543 0.000 1.263 258 H CA -0.202 55.339 56.048 -0.845 0.000 1.129 258 H CB 2.472 31.250 29.762 -1.640 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.450 124.677 122.820 -0.989 0.000 2.475 259 A HA 0.649 4.968 4.320 -0.000 0.000 0.301 259 A C -1.932 175.210 177.584 -0.736 0.000 1.059 259 A CA -0.510 51.162 52.037 -0.608 0.000 0.710 259 A CB 0.999 19.787 19.000 -0.353 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.688 120.959 120.300 -0.048 0.000 2.499 260 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 260 Y C 0.870 176.825 175.900 0.091 0.000 0.987 260 Y CA -0.498 57.621 58.100 0.031 0.000 1.044 260 Y CB 2.526 41.047 38.460 0.101 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.602 115.235 115.700 0.229 0.000 2.687 261 S HA 0.203 4.673 4.470 -0.000 0.000 0.283 261 S C 1.106 175.822 174.600 0.193 0.000 1.170 261 S CA -0.608 57.684 58.200 0.154 0.000 1.008 261 S CB 0.868 64.103 63.200 0.058 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.257 119.655 119.300 0.163 0.000 2.385 262 C HA -0.158 4.302 4.460 -0.000 0.000 0.275 262 C C 2.012 177.089 174.990 0.145 0.000 1.199 262 C CA 1.153 60.290 59.018 0.198 0.000 1.782 262 C CB -1.658 26.161 27.740 0.131 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.254 121.710 120.400 0.093 0.000 2.349 263 D HA -0.088 4.552 4.640 -0.000 0.000 0.224 263 D C 1.171 177.504 176.300 0.055 0.000 1.029 263 D CA 0.603 54.649 54.000 0.077 0.000 0.879 263 D CB -0.599 40.228 40.800 0.046 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.651 120.880 120.200 0.049 0.000 2.465 264 E HA 0.200 4.550 4.350 -0.000 0.000 0.195 264 E C 0.476 176.996 176.600 -0.134 0.000 1.028 264 E CA -0.215 56.192 56.400 0.012 0.000 0.899 264 E CB 0.737 30.513 29.700 0.125 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.222 122.697 120.570 -0.159 0.000 2.301 265 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 265 I C 0.165 176.106 176.117 -0.294 0.000 1.046 265 I CA -0.463 60.617 61.300 -0.367 0.000 1.282 265 I CB 0.850 38.543 38.000 -0.512 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.462 126.831 120.570 -0.335 0.000 2.269 266 I HA 0.112 4.282 4.170 -0.000 0.000 0.293 266 I C -0.538 175.440 176.117 -0.231 0.000 1.106 266 I CA -0.400 60.776 61.300 -0.207 0.000 1.248 266 I CB 0.133 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 5.755 126.946 121.300 -0.182 0.000 2.264 267 W HA 0.329 4.989 4.660 -0.001 0.000 0.331 267 W C 1.531 177.931 176.519 -0.199 0.000 1.364 267 W CA 0.986 58.226 57.345 -0.175 0.000 1.253 267 W CB 0.090 29.473 29.460 -0.129 0.000 1.215 267 W HN 0.772 nan 8.180 nan 0.000 0.561 268 G N 1.649 110.425 108.800 -0.039 0.000 2.267 268 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.257 268 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.257 268 G C 0.761 175.421 174.900 -0.399 0.000 0.998 268 G CA -0.121 44.888 45.100 -0.151 0.000 0.620 268 G HN 1.034 nan 8.290 nan 0.000 0.529 269 G N -0.562 108.020 108.800 -0.365 0.000 2.690 269 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 269 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 269 G C -0.453 174.053 174.900 -0.657 0.000 1.233 269 G CA 0.348 45.197 45.100 -0.418 0.000 0.847 269 G HN 0.750 nan 8.290 nan 0.000 0.588 270 H N -1.021 117.936 119.070 -0.189 0.000 2.782 270 H HA 0.293 4.849 4.556 -0.000 0.000 0.347 270 H C -0.762 174.466 175.328 -0.166 0.000 1.038 270 H CA -0.635 55.333 56.048 -0.134 0.000 1.255 270 H CB 1.474 31.226 29.762 -0.017 0.000 1.623 270 H HN 0.398 nan 8.280 nan 0.000 0.525 271 F N 2.071 122.050 119.950 0.047 0.000 2.578 271 F HA 0.029 4.555 4.527 -0.001 0.000 0.376 271 F C 0.811 176.625 175.800 0.025 0.000 1.085 271 F CA -0.042 57.945 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 2.448 122.478 119.914 0.193 0.000 3.503 272 V HA -0.089 4.031 4.120 -0.000 0.000 0.300 272 V C 0.069 176.240 176.094 0.128 0.000 1.099 272 V CA -0.036 62.344 62.300 0.132 0.000 1.117 272 V CB 0.987 32.868 31.823 0.096 0.000 1.122 272 V HN 0.620 nan 8.190 nan 0.000 0.476 273 D N -0.126 120.334 120.400 0.101 0.000 2.175 273 D HA 0.327 4.967 4.640 -0.000 0.000 0.248 273 D C 0.396 176.723 176.300 0.045 0.000 1.047 273 D CA -0.236 53.824 54.000 0.099 0.000 0.883 273 D CB 1.839 42.716 40.800 0.127 0.000 1.180 273 D HN 0.260 nan 8.370 nan 0.000 0.438 274 V N 0.676 120.541 119.914 -0.081 0.000 3.621 274 V HA 0.444 4.563 4.120 -0.000 0.000 0.285 274 V C 0.152 176.040 176.094 -0.344 0.000 1.346 274 V CA -0.232 61.934 62.300 -0.224 0.000 1.104 274 V CB -1.153 30.483 31.823 -0.312 0.000 0.913 274 V HN 0.261 nan 8.190 nan 0.000 0.432 275 F N 0.758 120.733 119.950 0.041 0.000 2.427 275 F HA 0.749 5.275 4.527 -0.000 0.000 0.346 275 F C 0.586 176.400 175.800 0.023 0.000 1.120 275 F CA -0.363 57.653 58.000 0.026 0.000 1.033 275 F CB 2.110 41.127 39.000 0.027 0.000 1.126 275 F HN -0.100 nan 8.300 nan 0.000 0.462 276 T N 0.910 115.583 114.554 0.199 0.000 2.901 276 T HA 0.499 4.848 4.350 -0.000 0.000 0.293 276 T C -0.770 173.984 174.700 0.090 0.000 1.084 276 T CA -0.825 61.340 62.100 0.108 0.000 1.008 276 T CB 1.932 70.839 68.868 0.066 0.000 1.170 276 T HN 0.381 nan 8.240 nan 0.000 0.509 277 T N 2.249 116.838 114.554 0.059 0.000 2.792 277 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 277 T C 0.246 174.964 174.700 0.031 0.000 0.990 277 T CA -0.646 61.479 62.100 0.041 0.000 0.960 277 T CB 0.583 69.469 68.868 0.031 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 0.026 0.000 2.475 278 L HA 0.237 4.576 4.340 -0.000 0.000 0.250 278 L C -0.671 176.208 176.870 0.014 0.000 1.224 278 L CA -1.922 52.929 54.840 0.019 0.000 0.821 278 L CB 0.336 42.404 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 31.808 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 4.561 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 1.568 55.571 54.000 0.005 0.000 0.867 280 D CB -0.760 40.042 40.800 0.004 0.000 0.929 280 D HN 0.243 nan 8.370 nan 0.000 0.492 281 G N 0.298 109.102 108.800 0.007 0.000 2.141 281 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 281 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 281 G C 0.066 174.970 174.900 0.007 0.000 0.982 281 G CA 0.183 45.287 45.100 0.007 0.000 0.662 281 G HN 0.588 nan 8.290 nan 0.000 0.527 282 R N 0.383 120.889 120.500 0.009 0.000 2.312 282 R HA 0.730 5.070 4.340 -0.000 0.000 0.311 282 R C 0.357 176.669 176.300 0.019 0.000 1.004 282 R CA -1.006 55.100 56.100 0.009 0.000 0.902 282 R CB 1.486 31.790 30.300 0.006 0.000 1.073 282 R HN 0.106 nan 8.270 nan 0.000 0.457 283 R N 1.146 121.659 120.500 0.021 0.000 2.738 283 R HA 0.435 4.774 4.340 -0.000 0.000 0.268 283 R C -0.245 176.091 176.300 0.061 0.000 1.062 283 R CA 0.087 56.213 56.100 0.044 0.000 1.158 283 R CB 1.202 31.519 30.300 0.029 0.000 1.046 283 R HN 0.847 nan 8.270 nan 0.000 0.493 284 A N 1.595 124.477 122.820 0.104 0.000 2.599 284 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 284 A C -1.163 176.490 177.584 0.116 0.000 1.101 284 A CA -0.724 51.363 52.037 0.084 0.000 0.674 284 A CB 1.445 20.472 19.000 0.045 0.000 1.277 284 A HN 0.574 nan 8.150 nan 0.000 0.419 285 I N 1.440 122.026 120.570 0.026 0.000 2.439 285 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 285 I C -1.301 174.753 176.117 -0.105 0.000 1.021 285 I CA -0.375 60.871 61.300 -0.089 0.000 1.091 285 I CB 1.928 39.860 38.000 -0.113 0.000 1.242 285 I HN 0.613 nan 8.210 nan 0.000 0.439 286 D N 7.237 127.563 120.400 -0.122 0.000 2.373 286 D HA 0.304 4.944 4.640 -0.000 0.000 0.227 286 D C 0.308 176.556 176.300 -0.088 0.000 1.091 286 D CA -0.196 53.758 54.000 -0.078 0.000 0.840 286 D CB 1.337 42.114 40.800 -0.039 0.000 1.060 286 D HN 0.443 nan 8.370 nan 0.000 0.502 287 L N 2.987 124.160 121.223 -0.084 0.000 2.629 287 L HA 0.284 4.624 4.340 -0.000 0.000 0.230 287 L C 2.023 178.906 176.870 0.022 0.000 1.151 287 L CA -0.106 54.688 54.840 -0.077 0.000 0.924 287 L CB 0.431 42.384 42.059 -0.175 0.000 1.137 287 L HN 0.465 nan 8.230 nan 0.000 0.457 288 G N 0.234 109.054 108.800 0.034 0.000 2.426 288 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 288 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 288 G C 1.574 176.535 174.900 0.101 0.000 1.156 288 G CA -0.021 45.123 45.100 0.072 0.000 0.802 288 G HN 0.281 nan 8.290 nan 0.000 0.534 289 K N -0.190 120.256 120.400 0.076 0.000 2.365 289 K HA 0.058 4.378 4.320 -0.000 0.000 0.199 289 K C 1.926 178.585 176.600 0.099 0.000 1.045 289 K CA 0.165 56.499 56.287 0.080 0.000 0.962 289 K CB -0.207 32.322 32.500 0.049 0.000 0.759 289 K HN 0.262 nan 8.250 nan 0.000 0.469 290 F N 2.019 121.920 119.950 -0.082 0.000 2.115 290 F HA -0.283 4.244 4.527 -0.001 0.000 0.300 290 F C 1.899 177.593 175.800 -0.177 0.000 1.092 290 F CA 1.750 59.632 58.000 -0.198 0.000 1.245 290 F CB -0.039 38.757 39.000 -0.341 0.000 0.995 290 F HN 0.191 nan 8.300 nan 0.000 0.481 291 H N -0.460 118.655 119.070 0.075 0.000 2.551 291 H HA 0.223 4.778 4.556 -0.000 0.000 0.271 291 H C 0.029 175.398 175.328 0.068 0.000 0.984 291 H CA 0.041 56.113 56.048 0.039 0.000 1.164 291 H CB -0.215 29.613 29.762 0.111 0.000 1.437 291 H HN 0.351 nan 8.280 nan 0.000 0.550 292 E N 1.329 121.622 120.200 0.154 0.000 2.229 292 E HA 0.320 4.670 4.350 -0.000 0.000 0.283 292 E C -0.271 176.374 176.600 0.075 0.000 1.030 292 E CA -0.270 56.196 56.400 0.110 0.000 0.836 292 E CB 1.486 31.242 29.700 0.094 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.857 123.420 120.570 -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 -0.875 60.347 61.300 -0.130 0.000 1.111 293 I CB 1.644 39.452 38.000 -0.319 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.808 128.629 122.820 0.002 0.000 2.483 294 A HA 0.380 4.700 4.320 -0.000 0.000 0.238 294 A C -0.224 177.386 177.584 0.042 0.000 1.070 294 A CA 0.303 52.377 52.037 0.061 0.000 0.770 294 A CB 0.695 19.767 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 4.628 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 -0.656 55.151 55.803 0.007 0.000 0.848 295 Q CB 1.476 30.145 28.738 -0.114 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.668 122.702 119.070 -0.060 0.000 2.552 296 H HA 0.297 4.853 4.556 -0.001 0.000 0.311 296 H C -1.214 174.054 175.328 -0.100 0.000 1.071 296 H CA -0.037 56.011 56.048 -0.000 0.000 1.307 296 H CB 0.583 30.364 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 -0.001 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 1.324 31.060 29.762 -0.043 0.000 1.425 297 H HN 0.649 nan 8.280 nan 0.000 0.471 298 H N 2.818 122.005 119.070 0.195 0.000 2.539 298 H HA 0.113 4.669 4.556 -0.001 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 0.196 0.000 1.012 298 H CB -0.907 29.002 29.762 0.246 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