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 2bc9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASEIHMTGPM CLIENTNGRL MANPEALKIL SAITQPMVVV AIVGLYRTGK DATA SEQUENCE SYLMNKLAGK KKGFSLGSTV QSHTKGIWMW CVPHPKKPGH ILVLLDTEGL DATA SEQUENCE GDVEKGDNQN DSWIFALAVL LSSTFVYNSI GTINQQAMDQ LYYVTELTHR DATA SEQUENCE IRSKSXXXXX XXXXXXXXDF VSFFPDFVWT LRDFSLDLEA DGQPLTPDEY DATA SEQUENCE LTYSLKLKKG TSQKDETFNL PRLCIRKFFP KKKCFVFDRP VHRRKLAQLE DATA SEQUENCE KLQDEELDPE FVQQVADFCS YIFSNSKTKT LSGGIQVNGP RLESLVLTYV DATA SEQUENCE NAISSGD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.513 177.584 -0.118 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 S N 0.648 116.197 115.700 -0.252 0.000 2.587 3 S HA 0.105 4.574 4.470 -0.002 0.000 0.257 3 S C 0.326 174.742 174.600 -0.307 0.000 1.397 3 S CA 0.293 58.255 58.200 -0.397 0.000 0.983 3 S CB 0.223 62.933 63.200 -0.817 0.000 0.885 3 S HN 0.421 nan 8.310 nan 0.000 0.556 4 E N 1.787 121.853 120.200 -0.222 0.000 2.070 4 E HA 0.146 4.495 4.350 -0.002 0.000 0.282 4 E C 0.266 176.862 176.600 -0.007 0.000 1.104 4 E CA -0.262 56.087 56.400 -0.086 0.000 0.876 4 E CB -0.711 28.960 29.700 -0.049 0.000 1.055 4 E HN 0.554 nan 8.360 nan 0.000 0.401 5 I N 4.967 125.564 120.570 0.044 0.000 2.845 5 I HA -0.334 3.834 4.170 -0.002 0.000 0.126 5 I C 0.431 176.666 176.117 0.196 0.000 0.896 5 I CA 0.855 62.219 61.300 0.106 0.000 2.782 5 I CB -1.386 36.642 38.000 0.047 0.000 0.667 5 I HN 0.541 nan 8.210 nan 0.000 0.351 6 H N 3.090 122.188 119.070 0.046 0.000 2.483 6 H HA 0.661 5.215 4.556 -0.002 0.000 0.224 6 H C 0.042 175.430 175.328 0.099 0.000 1.690 6 H CA -0.958 55.128 56.048 0.064 0.000 1.217 6 H CB 0.420 30.211 29.762 0.047 0.000 1.619 6 H HN 0.532 nan 8.280 nan 0.000 0.528 7 M N 2.196 121.882 119.600 0.143 0.000 2.167 7 M HA 0.143 4.622 4.480 -0.002 0.000 0.218 7 M C 0.095 176.592 176.300 0.328 0.000 0.968 7 M CA -0.142 55.255 55.300 0.160 0.000 1.004 7 M CB 1.196 33.925 32.600 0.214 0.000 2.485 7 M HN 0.370 nan 8.290 nan 0.000 0.404 8 T N 1.255 115.911 114.554 0.170 0.000 2.624 8 T HA -0.016 4.332 4.350 -0.002 0.000 0.268 8 T C 0.730 175.472 174.700 0.070 0.000 1.041 8 T CA 1.885 64.070 62.100 0.141 0.000 1.159 8 T CB -0.098 68.795 68.868 0.042 0.000 0.863 8 T HN 0.782 nan 8.240 nan 0.000 0.434 9 G N -0.091 108.557 108.800 -0.254 0.000 2.727 9 G HA2 0.581 4.540 3.960 -0.002 0.000 0.289 9 G HA3 0.581 4.540 3.960 -0.002 0.000 0.289 9 G C -3.149 171.065 174.900 -1.143 0.000 1.418 9 G CA -1.278 43.264 45.100 -0.929 0.000 0.818 9 G HN -0.062 nan 8.290 nan 0.000 0.486 10 P HA 0.355 nan 4.420 nan 0.000 0.272 10 P C -0.337 176.941 177.300 -0.037 0.000 1.254 10 P CA -0.111 62.617 63.100 -0.620 0.000 0.795 10 P CB 0.572 31.920 31.700 -0.587 0.000 1.022 11 M N 0.141 119.834 119.600 0.156 0.000 2.373 11 M HA 0.257 4.735 4.480 -0.002 0.000 0.290 11 M C -1.432 174.590 176.300 -0.462 0.000 1.143 11 M CA -0.856 54.360 55.300 -0.139 0.000 0.949 11 M CB 1.348 33.876 32.600 -0.119 0.000 1.756 11 M HN 0.357 nan 8.290 nan 0.000 0.494 12 C N 4.882 123.483 119.300 -1.166 0.000 2.638 12 C HA 0.160 4.619 4.460 -0.002 0.000 0.410 12 C C 1.363 176.069 174.990 -0.473 0.000 1.404 12 C CA -0.232 58.063 59.018 -1.203 0.000 1.651 12 C CB -0.472 26.589 27.740 -1.131 0.000 2.495 12 C HN 0.889 nan 8.230 nan 0.000 0.606 13 L N 7.032 128.093 121.223 -0.269 0.000 2.253 13 L HA 0.516 4.854 4.340 -0.002 0.000 0.205 13 L C 0.498 177.320 176.870 -0.080 0.000 1.078 13 L CA 1.539 56.320 54.840 -0.098 0.000 0.805 13 L CB -0.188 41.882 42.059 0.019 0.000 0.963 13 L HN 0.694 nan 8.230 nan 0.000 0.459 14 I N 0.424 120.947 120.570 -0.078 0.000 2.466 14 I HA 0.265 4.434 4.170 -0.002 0.000 0.289 14 I C -0.474 175.610 176.117 -0.056 0.000 1.026 14 I CA -0.555 60.724 61.300 -0.035 0.000 1.078 14 I CB 1.945 39.963 38.000 0.030 0.000 1.249 14 I HN 0.054 nan 8.210 nan 0.000 0.429 15 E N 4.243 124.413 120.200 -0.050 0.000 2.283 15 E HA 0.313 4.662 4.350 -0.002 0.000 0.271 15 E C -0.724 175.880 176.600 0.007 0.000 1.031 15 E CA -0.701 55.677 56.400 -0.037 0.000 0.868 15 E CB 1.475 31.146 29.700 -0.047 0.000 1.094 15 E HN 0.311 nan 8.360 nan 0.000 0.401 16 N N 1.157 119.874 118.700 0.028 0.000 2.609 16 N HA 0.087 4.826 4.740 -0.002 0.000 0.268 16 N C -0.259 175.275 175.510 0.040 0.000 1.106 16 N CA -0.103 52.975 53.050 0.048 0.000 0.823 16 N CB 1.048 39.580 38.487 0.076 0.000 1.263 16 N HN 0.548 nan 8.380 nan 0.000 0.533 17 T N -0.392 114.180 114.554 0.029 0.000 3.395 17 T HA 0.237 4.586 4.350 -0.002 0.000 0.230 17 T C 0.148 174.865 174.700 0.028 0.000 0.958 17 T CA 0.237 62.352 62.100 0.025 0.000 1.377 17 T CB 0.033 68.909 68.868 0.014 0.000 1.124 17 T HN 0.312 nan 8.240 nan 0.000 0.425 18 N N 1.470 120.186 118.700 0.027 0.000 2.813 18 N HA 0.398 5.137 4.740 -0.002 0.000 0.282 18 N C 0.586 176.119 175.510 0.038 0.000 1.748 18 N CA 0.236 53.304 53.050 0.029 0.000 0.860 18 N CB 0.963 39.462 38.487 0.021 0.000 1.204 18 N HN 0.910 nan 8.380 nan 0.000 0.490 19 G N 1.796 110.629 108.800 0.055 0.000 2.179 19 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 19 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 19 G C -0.162 174.773 174.900 0.058 0.000 1.010 19 G CA -0.025 45.123 45.100 0.080 0.000 0.736 19 G HN 0.369 nan 8.290 nan 0.000 0.513 20 R N -0.208 120.313 120.500 0.036 0.000 2.422 20 R HA 0.421 4.760 4.340 -0.002 0.000 0.307 20 R C 0.004 176.305 176.300 0.002 0.000 1.004 20 R CA -0.696 55.408 56.100 0.006 0.000 0.882 20 R CB 0.992 31.292 30.300 0.000 0.000 1.164 20 R HN 0.264 nan 8.270 nan 0.000 0.489 21 L N 3.930 125.142 121.223 -0.018 0.000 2.281 21 L HA 0.473 4.812 4.340 -0.002 0.000 0.285 21 L C 0.376 177.229 176.870 -0.029 0.000 1.074 21 L CA 0.112 54.945 54.840 -0.012 0.000 0.817 21 L CB 0.860 42.906 42.059 -0.022 0.000 1.168 21 L HN 0.378 nan 8.230 nan 0.000 0.434 22 M N 3.413 123.001 119.600 -0.020 0.000 2.263 22 M HA 0.542 5.021 4.480 -0.002 0.000 0.295 22 M C -0.610 175.673 176.300 -0.029 0.000 1.028 22 M CA -0.539 54.744 55.300 -0.027 0.000 0.921 22 M CB 2.003 34.586 32.600 -0.028 0.000 1.601 22 M HN 0.643 nan 8.290 nan 0.000 0.440 23 A N 3.589 126.394 122.820 -0.026 0.000 2.477 23 A HA 0.232 4.551 4.320 -0.002 0.000 0.246 23 A C -0.327 177.232 177.584 -0.042 0.000 1.078 23 A CA -0.151 51.870 52.037 -0.026 0.000 0.770 23 A CB -0.091 18.900 19.000 -0.015 0.000 1.011 23 A HN 0.846 nan 8.150 nan 0.000 0.494 24 N N 2.841 121.506 118.700 -0.059 0.000 2.408 24 N HA 0.333 5.072 4.740 -0.002 0.000 0.257 24 N C -1.984 173.492 175.510 -0.057 0.000 1.064 24 N CA -1.986 51.020 53.050 -0.075 0.000 0.952 24 N CB 1.110 39.523 38.487 -0.124 0.000 1.093 24 N HN 0.174 nan 8.380 nan 0.000 0.490 25 P HA -0.189 nan 4.420 nan 0.000 0.216 25 P C 0.790 178.069 177.300 -0.034 0.000 1.157 25 P CA 1.234 64.313 63.100 -0.034 0.000 0.880 25 P CB 0.284 31.966 31.700 -0.030 0.000 0.791 26 E N -0.861 119.313 120.200 -0.044 0.000 2.160 26 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 26 E C 1.971 178.545 176.600 -0.043 0.000 0.991 26 E CA 1.524 57.899 56.400 -0.043 0.000 0.810 26 E CB -0.752 28.916 29.700 -0.054 0.000 0.742 26 E HN 0.218 nan 8.360 nan 0.000 0.466 27 A N 0.582 123.370 122.820 -0.053 0.000 1.878 27 A HA -0.017 4.302 4.320 -0.002 0.000 0.213 27 A C 2.354 179.927 177.584 -0.017 0.000 1.192 27 A CA 0.518 52.530 52.037 -0.041 0.000 0.619 27 A CB -0.576 18.391 19.000 -0.055 0.000 0.837 27 A HN 0.178 nan 8.150 nan 0.000 0.446 28 L N -0.565 120.648 121.223 -0.017 0.000 2.127 28 L HA -0.211 4.127 4.340 -0.002 0.000 0.211 28 L C 2.555 179.424 176.870 -0.002 0.000 1.089 28 L CA 1.791 56.628 54.840 -0.005 0.000 0.757 28 L CB -0.348 41.706 42.059 -0.010 0.000 0.899 28 L HN 0.338 nan 8.230 nan 0.000 0.434 29 K N 0.834 121.230 120.400 -0.007 0.000 2.097 29 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 29 K C 1.841 178.444 176.600 0.006 0.000 1.050 29 K CA 1.341 57.627 56.287 -0.001 0.000 0.938 29 K CB -0.131 32.366 32.500 -0.005 0.000 0.718 29 K HN 0.221 nan 8.250 nan 0.000 0.442 30 I N 0.140 120.709 120.570 -0.001 0.000 2.353 30 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 30 I C 1.930 178.055 176.117 0.014 0.000 1.119 30 I CA 0.803 62.101 61.300 -0.002 0.000 1.417 30 I CB -0.185 37.798 38.000 -0.029 0.000 1.078 30 I HN 0.112 nan 8.210 nan 0.000 0.421 31 L N 0.638 121.872 121.223 0.019 0.000 2.046 31 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 31 L C 2.784 179.676 176.870 0.037 0.000 1.077 31 L CA 1.808 56.668 54.840 0.034 0.000 0.747 31 L CB -0.719 41.362 42.059 0.036 0.000 0.896 31 L HN 0.361 nan 8.230 nan 0.000 0.432 32 S N -0.202 115.515 115.700 0.028 0.000 2.465 32 S HA -0.127 4.342 4.470 -0.002 0.000 0.241 32 S C 1.920 176.541 174.600 0.035 0.000 1.000 32 S CA 0.843 59.059 58.200 0.025 0.000 0.964 32 S CB -0.268 62.941 63.200 0.016 0.000 0.763 32 S HN 0.381 nan 8.310 nan 0.000 0.512 33 A N 1.411 124.261 122.820 0.050 0.000 1.943 33 A HA 0.424 4.742 4.320 -0.002 0.000 0.213 33 A C 1.020 178.660 177.584 0.093 0.000 1.181 33 A CA 0.063 52.145 52.037 0.074 0.000 0.653 33 A CB -0.362 18.701 19.000 0.105 0.000 0.833 33 A HN 0.583 nan 8.150 nan 0.000 0.451 34 I N 1.821 122.451 120.570 0.100 0.000 2.436 34 I HA 0.074 4.243 4.170 -0.002 0.000 0.289 34 I C 1.217 177.371 176.117 0.062 0.000 1.083 34 I CA 0.293 61.658 61.300 0.109 0.000 1.372 34 I CB 1.181 39.251 38.000 0.116 0.000 1.408 34 I HN 0.305 nan 8.210 nan 0.000 0.516 35 T N 0.957 115.537 114.554 0.042 0.000 3.023 35 T HA 0.163 4.512 4.350 -0.002 0.000 0.253 35 T C 0.657 175.355 174.700 -0.004 0.000 1.038 35 T CA -0.313 61.797 62.100 0.016 0.000 0.962 35 T CB 0.019 68.891 68.868 0.007 0.000 1.018 35 T HN 0.514 nan 8.240 nan 0.000 0.521 36 Q N 2.274 122.071 119.800 -0.005 0.000 2.417 36 Q HA 0.365 4.703 4.340 -0.002 0.000 0.241 36 Q C -2.610 173.353 176.000 -0.061 0.000 1.008 36 Q CA -1.813 53.959 55.803 -0.051 0.000 0.901 36 Q CB 0.181 28.896 28.738 -0.039 0.000 1.259 36 Q HN 0.195 nan 8.270 nan 0.000 0.489 37 P HA 0.015 nan 4.420 nan 0.000 0.272 37 P C -1.033 176.255 177.300 -0.019 0.000 1.230 37 P CA 0.398 63.424 63.100 -0.123 0.000 0.788 37 P CB 0.629 32.156 31.700 -0.288 0.000 0.949 38 M N 0.665 120.317 119.600 0.086 0.000 2.465 38 M HA 0.404 4.883 4.480 -0.002 0.000 0.316 38 M C -1.020 175.407 176.300 0.211 0.000 1.121 38 M CA -0.973 54.422 55.300 0.158 0.000 0.934 38 M CB 2.334 35.014 32.600 0.134 0.000 1.692 38 M HN -0.114 nan 8.290 nan 0.000 0.444 39 V N 3.654 123.717 119.914 0.247 0.000 2.275 39 V HA 0.284 4.402 4.120 -0.002 0.000 0.272 39 V C -0.328 175.889 176.094 0.205 0.000 1.028 39 V CA -0.684 61.759 62.300 0.239 0.000 0.810 39 V CB 1.156 33.166 31.823 0.311 0.000 1.043 39 V HN 0.644 nan 8.190 nan 0.000 0.453 40 V N 5.765 125.795 119.914 0.194 0.000 2.461 40 V HA 0.411 4.530 4.120 -0.002 0.000 0.275 40 V C 0.044 176.254 176.094 0.192 0.000 1.047 40 V CA -0.380 62.035 62.300 0.192 0.000 0.955 40 V CB 1.615 33.558 31.823 0.201 0.000 0.988 40 V HN 0.538 nan 8.190 nan 0.000 0.471 41 V N 4.409 124.428 119.914 0.174 0.000 2.409 41 V HA 0.785 4.904 4.120 -0.002 0.000 0.290 41 V C 0.230 176.406 176.094 0.136 0.000 1.017 41 V CA -0.445 61.945 62.300 0.149 0.000 0.841 41 V CB 1.444 33.326 31.823 0.099 0.000 1.003 41 V HN 0.994 nan 8.190 nan 0.000 0.426 42 A N 5.475 128.379 122.820 0.139 0.000 2.340 42 A HA 0.924 5.243 4.320 -0.002 0.000 0.331 42 A C -0.818 176.697 177.584 -0.115 0.000 1.140 42 A CA -0.594 51.495 52.037 0.087 0.000 0.801 42 A CB 1.409 20.543 19.000 0.223 0.000 1.234 42 A HN 0.852 nan 8.150 nan 0.000 0.469 43 I N 1.621 122.088 120.570 -0.172 0.000 2.750 43 I HA 0.776 4.945 4.170 -0.002 0.000 0.308 43 I C -1.239 174.696 176.117 -0.303 0.000 1.016 43 I CA -0.774 60.334 61.300 -0.319 0.000 1.098 43 I CB 1.938 39.788 38.000 -0.250 0.000 1.279 43 I HN 0.443 nan 8.210 nan 0.000 0.454 44 V N 4.274 123.955 119.914 -0.387 0.000 3.147 44 V HA 0.923 5.042 4.120 -0.002 0.000 0.299 44 V C -0.252 175.676 176.094 -0.276 0.000 1.302 44 V CA -0.040 62.088 62.300 -0.288 0.000 1.015 44 V CB 1.816 33.467 31.823 -0.287 0.000 1.086 44 V HN 1.081 nan 8.190 nan 0.000 0.437 45 G N 1.594 110.244 108.800 -0.249 0.000 2.321 45 G HA2 0.458 4.417 3.960 -0.002 0.000 0.298 45 G HA3 0.458 4.417 3.960 -0.002 0.000 0.298 45 G C -1.781 173.039 174.900 -0.134 0.000 1.385 45 G CA -0.953 43.991 45.100 -0.259 0.000 0.856 45 G HN 0.642 nan 8.290 nan 0.000 0.584 46 L N 0.795 121.963 121.223 -0.092 0.000 2.517 46 L HA 0.247 4.586 4.340 -0.002 0.000 0.294 46 L C 1.149 178.098 176.870 0.131 0.000 1.264 46 L CA -0.057 54.812 54.840 0.049 0.000 0.839 46 L CB -0.223 41.873 42.059 0.063 0.000 1.098 46 L HN 0.626 nan 8.230 nan 0.000 0.525 47 Y N 1.418 121.686 120.300 -0.054 0.000 2.326 47 Y HA 0.395 4.943 4.550 -0.002 0.000 0.333 47 Y C 0.711 176.584 175.900 -0.045 0.000 1.240 47 Y CA -1.496 56.578 58.100 -0.043 0.000 1.365 47 Y CB 0.406 38.855 38.460 -0.018 0.000 1.289 47 Y HN 0.600 nan 8.280 nan 0.000 0.548 48 R N 0.335 120.785 120.500 -0.083 0.000 3.532 48 R HA -0.146 4.193 4.340 -0.002 0.000 0.284 48 R C 0.001 176.203 176.300 -0.163 0.000 1.140 48 R CA 0.937 56.913 56.100 -0.207 0.000 0.768 48 R CB -2.800 27.239 30.300 -0.435 0.000 1.252 48 R HN 1.012 nan 8.270 nan 0.000 0.454 49 T N -3.871 110.617 114.554 -0.110 0.000 3.132 49 T HA 0.400 4.749 4.350 -0.002 0.000 0.274 49 T C 1.173 175.806 174.700 -0.111 0.000 1.011 49 T CA 0.529 62.564 62.100 -0.107 0.000 0.899 49 T CB 1.233 70.041 68.868 -0.100 0.000 1.089 49 T HN 0.762 nan 8.240 nan 0.000 0.543 50 G N 2.210 110.948 108.800 -0.102 0.000 2.148 50 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 50 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 50 G C 0.885 175.746 174.900 -0.064 0.000 0.981 50 G CA 0.524 45.582 45.100 -0.070 0.000 0.670 50 G HN 0.556 nan 8.290 nan 0.000 0.528 51 K N 0.443 120.776 120.400 -0.113 0.000 2.020 51 K HA -0.124 4.195 4.320 -0.002 0.000 0.212 51 K C 2.696 179.210 176.600 -0.143 0.000 1.050 51 K CA 1.885 58.076 56.287 -0.160 0.000 0.929 51 K CB -0.362 32.035 32.500 -0.172 0.000 0.714 51 K HN 0.405 nan 8.250 nan 0.000 0.443 52 S N 0.631 116.267 115.700 -0.106 0.000 2.368 52 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 52 S C 1.826 176.463 174.600 0.061 0.000 1.030 52 S CA 1.272 59.425 58.200 -0.078 0.000 0.999 52 S CB -0.489 62.698 63.200 -0.021 0.000 0.844 52 S HN 0.334 nan 8.310 nan 0.000 0.459 53 Y N 1.841 122.118 120.300 -0.040 0.000 2.274 53 Y HA -0.084 4.465 4.550 -0.002 0.000 0.290 53 Y C 2.021 177.922 175.900 0.002 0.000 1.145 53 Y CA 0.968 59.066 58.100 -0.003 0.000 1.203 53 Y CB -0.338 38.099 38.460 -0.039 0.000 0.984 53 Y HN 0.200 nan 8.280 nan 0.000 0.533 54 L N -0.713 120.432 121.223 -0.130 0.000 2.179 54 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 54 L C 1.939 178.714 176.870 -0.159 0.000 1.096 54 L CA 1.387 56.065 54.840 -0.270 0.000 0.779 54 L CB -0.624 41.183 42.059 -0.419 0.000 0.922 54 L HN 0.168 nan 8.230 nan 0.000 0.443 55 M N -0.334 119.223 119.600 -0.071 0.000 2.279 55 M HA -0.147 4.331 4.480 -0.002 0.000 0.264 55 M C 1.844 178.277 176.300 0.220 0.000 1.062 55 M CA 1.057 56.395 55.300 0.064 0.000 1.099 55 M CB -1.440 31.132 32.600 -0.047 0.000 1.394 55 M HN 0.349 nan 8.290 nan 0.000 0.426 56 N N 0.406 119.220 118.700 0.189 0.000 2.142 56 N HA -0.108 4.631 4.740 -0.002 0.000 0.186 56 N C 1.553 177.082 175.510 0.031 0.000 1.023 56 N CA 0.884 54.055 53.050 0.202 0.000 0.852 56 N CB -0.211 38.364 38.487 0.147 0.000 0.998 56 N HN 0.237 nan 8.380 nan 0.000 0.424 57 K N 1.183 121.533 120.400 -0.083 0.000 2.113 57 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 57 K C 1.911 178.513 176.600 0.003 0.000 1.047 57 K CA 0.558 56.798 56.287 -0.078 0.000 0.928 57 K CB -0.517 31.899 32.500 -0.141 0.000 0.716 57 K HN 0.301 nan 8.250 nan 0.000 0.446 58 L N 0.042 121.281 121.223 0.027 0.000 2.551 58 L HA -0.035 4.304 4.340 -0.002 0.000 0.228 58 L C 1.946 178.887 176.870 0.118 0.000 1.153 58 L CA 0.427 55.306 54.840 0.066 0.000 0.851 58 L CB -0.217 41.860 42.059 0.031 0.000 0.959 58 L HN 0.045 nan 8.230 nan 0.000 0.451 59 A N -0.855 121.939 122.820 -0.043 0.000 2.252 59 A HA 0.381 4.700 4.320 -0.002 0.000 0.213 59 A C 1.698 179.148 177.584 -0.223 0.000 1.188 59 A CA 0.574 52.421 52.037 -0.316 0.000 0.863 59 A CB 0.075 18.625 19.000 -0.750 0.000 0.893 59 A HN 0.394 nan 8.150 nan 0.000 0.495 60 G N -0.148 108.617 108.800 -0.059 0.000 2.160 60 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.251 60 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.251 60 G C -0.045 174.843 174.900 -0.019 0.000 1.008 60 G CA 0.674 45.758 45.100 -0.027 0.000 0.724 60 G HN 0.459 nan 8.290 nan 0.000 0.514 61 K N -0.592 119.810 120.400 0.003 0.000 2.371 61 K HA 0.425 4.744 4.320 -0.002 0.000 0.251 61 K C 0.843 177.497 176.600 0.091 0.000 0.934 61 K CA -0.937 55.395 56.287 0.076 0.000 0.798 61 K CB 1.844 34.454 32.500 0.183 0.000 1.204 61 K HN 0.070 nan 8.250 nan 0.000 0.427 62 K N 0.807 121.260 120.400 0.088 0.000 2.228 62 K HA -0.017 4.302 4.320 -0.002 0.000 0.202 62 K C 0.152 176.820 176.600 0.114 0.000 1.051 62 K CA 1.053 57.394 56.287 0.091 0.000 0.960 62 K CB 0.187 32.740 32.500 0.089 0.000 0.743 62 K HN 0.159 nan 8.250 nan 0.000 0.458 63 K N -0.622 119.850 120.400 0.121 0.000 2.207 63 K HA 0.402 4.721 4.320 -0.002 0.000 0.255 63 K C 0.120 176.799 176.600 0.132 0.000 0.941 63 K CA -0.265 56.081 56.287 0.099 0.000 0.825 63 K CB 1.959 34.494 32.500 0.057 0.000 1.119 63 K HN 0.118 nan 8.250 nan 0.000 0.430 64 G N 1.187 109.992 108.800 0.008 0.000 2.718 64 G HA2 0.022 3.980 3.960 -0.002 0.000 0.123 64 G HA3 0.022 3.980 3.960 -0.002 0.000 0.123 64 G C -1.029 173.632 174.900 -0.397 0.000 1.042 64 G CA -0.704 44.230 45.100 -0.277 0.000 1.397 64 G HN 0.367 nan 8.290 nan 0.000 0.611 65 F N 2.816 122.702 119.950 -0.106 0.000 2.504 65 F HA 0.514 5.040 4.527 -0.002 0.000 0.369 65 F C 1.328 177.025 175.800 -0.171 0.000 1.082 65 F CA 0.243 58.134 58.000 -0.182 0.000 1.216 65 F CB 1.611 40.569 39.000 -0.069 0.000 1.108 65 F HN 0.194 nan 8.300 nan 0.000 0.554 66 S N 5.310 120.964 115.700 -0.077 0.000 2.537 66 S HA 0.291 4.760 4.470 -0.002 0.000 0.286 66 S C -0.245 174.336 174.600 -0.031 0.000 1.299 66 S CA -0.618 57.562 58.200 -0.033 0.000 1.067 66 S CB -0.091 63.113 63.200 0.006 0.000 0.864 66 S HN 0.499 nan 8.310 nan 0.000 0.494 67 L N 3.759 124.861 121.223 -0.202 0.000 2.376 67 L HA 0.876 5.215 4.340 -0.002 0.000 0.267 67 L C 0.802 177.127 176.870 -0.908 0.000 1.035 67 L CA -1.045 53.568 54.840 -0.379 0.000 0.800 67 L CB 1.426 43.384 42.059 -0.169 0.000 1.290 67 L HN 0.751 nan 8.230 nan 0.000 0.462 68 G N -1.076 107.289 108.800 -0.724 0.000 2.719 68 G HA2 0.455 4.413 3.960 -0.002 0.000 0.298 68 G HA3 0.455 4.413 3.960 -0.002 0.000 0.298 68 G C -0.547 174.205 174.900 -0.246 0.000 1.411 68 G CA -0.283 44.478 45.100 -0.565 0.000 0.991 68 G HN 0.571 nan 8.290 nan 0.000 0.509 69 S N -0.629 114.975 115.700 -0.160 0.000 2.651 69 S HA 0.406 4.875 4.470 -0.002 0.000 0.246 69 S C 0.830 175.374 174.600 -0.092 0.000 1.039 69 S CA 0.295 58.419 58.200 -0.128 0.000 1.013 69 S CB 0.003 63.130 63.200 -0.122 0.000 0.861 69 S HN 1.103 nan 8.310 nan 0.000 0.485 70 T N -1.641 112.871 114.554 -0.069 0.000 2.819 70 T HA 0.539 4.888 4.350 -0.002 0.000 0.271 70 T C 1.173 175.833 174.700 -0.067 0.000 0.986 70 T CA -0.053 62.017 62.100 -0.050 0.000 0.989 70 T CB 0.769 69.629 68.868 -0.014 0.000 1.396 70 T HN 0.471 nan 8.240 nan 0.000 0.597 71 V N -2.053 117.831 119.914 -0.050 0.000 3.623 71 V HA 0.289 4.408 4.120 -0.002 0.000 0.271 71 V C 0.629 176.719 176.094 -0.007 0.000 1.248 71 V CA 0.014 62.271 62.300 -0.073 0.000 1.156 71 V CB -1.430 30.369 31.823 -0.041 0.000 0.870 71 V HN 0.706 nan 8.190 nan 0.000 0.453 72 Q N 1.415 121.240 119.800 0.040 0.000 2.257 72 Q HA 0.415 4.754 4.340 -0.002 0.000 0.255 72 Q C 0.343 176.450 176.000 0.178 0.000 0.920 72 Q CA -0.209 55.667 55.803 0.122 0.000 0.927 72 Q CB 1.745 30.538 28.738 0.092 0.000 1.229 72 Q HN 0.510 nan 8.270 nan 0.000 0.433 73 S N 1.530 117.409 115.700 0.299 0.000 2.599 73 S HA -0.149 4.320 4.470 -0.002 0.000 0.303 73 S C 0.422 175.136 174.600 0.190 0.000 1.267 73 S CA 0.405 58.802 58.200 0.328 0.000 1.055 73 S CB 0.263 63.578 63.200 0.193 0.000 0.790 73 S HN 0.746 nan 8.310 nan 0.000 0.500 74 H N 3.014 122.134 119.070 0.083 0.000 2.311 74 H HA 0.192 4.747 4.556 -0.002 0.000 0.289 74 H C 0.304 175.636 175.328 0.007 0.000 1.022 74 H CA 0.447 56.509 56.048 0.024 0.000 1.416 74 H CB -0.185 29.566 29.762 -0.019 0.000 1.480 74 H HN 0.572 nan 8.280 nan 0.000 0.609 75 T N 4.292 118.827 114.554 -0.031 0.000 2.834 75 T HA 0.120 4.469 4.350 -0.002 0.000 0.298 75 T C -0.144 174.567 174.700 0.018 0.000 0.966 75 T CA -0.097 61.938 62.100 -0.109 0.000 1.141 75 T CB 0.539 69.346 68.868 -0.101 0.000 0.905 75 T HN 0.141 nan 8.240 nan 0.000 0.535 76 K N 2.809 123.285 120.400 0.127 0.000 2.221 76 K HA 0.627 4.945 4.320 -0.002 0.000 0.258 76 K C 0.853 177.645 176.600 0.320 0.000 0.944 76 K CA -0.346 56.054 56.287 0.188 0.000 0.823 76 K CB 1.639 34.219 32.500 0.134 0.000 1.113 76 K HN 0.893 nan 8.250 nan 0.000 0.431 77 G N 2.440 111.364 108.800 0.207 0.000 2.598 77 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 77 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 77 G C -0.469 174.588 174.900 0.262 0.000 1.302 77 G CA -0.566 44.644 45.100 0.184 0.000 0.903 77 G HN 0.533 nan 8.290 nan 0.000 0.575 78 I N -0.374 120.317 120.570 0.202 0.000 2.406 78 I HA 0.508 4.677 4.170 -0.002 0.000 0.290 78 I C -0.576 175.681 176.117 0.233 0.000 0.999 78 I CA -0.467 60.983 61.300 0.250 0.000 1.124 78 I CB 1.629 39.734 38.000 0.174 0.000 1.289 78 I HN 0.472 nan 8.210 nan 0.000 0.441 79 W N 6.815 128.196 121.300 0.135 0.000 2.578 79 W HA 0.674 5.333 4.660 -0.002 0.000 0.346 79 W C -0.106 176.612 176.519 0.331 0.000 1.075 79 W CA -0.680 56.810 57.345 0.241 0.000 1.233 79 W CB 1.475 31.165 29.460 0.384 0.000 1.358 79 W HN 0.292 nan 8.180 nan 0.000 0.574 80 M N 1.546 121.450 119.600 0.507 0.000 2.591 80 M HA 0.714 5.193 4.480 -0.002 0.000 0.306 80 M C -1.647 174.939 176.300 0.476 0.000 1.190 80 M CA -0.587 54.983 55.300 0.449 0.000 0.889 80 M CB 3.013 35.766 32.600 0.254 0.000 1.728 80 M HN 0.424 nan 8.290 nan 0.000 0.458 81 W N 3.388 124.832 121.300 0.239 0.000 2.835 81 W HA 0.596 5.255 4.660 -0.002 0.000 0.326 81 W C -2.262 174.305 176.519 0.079 0.000 1.024 81 W CA -1.436 55.952 57.345 0.071 0.000 1.267 81 W CB 1.599 30.997 29.460 -0.105 0.000 1.267 81 W HN 0.918 nan 8.180 nan 0.000 0.412 82 C N 5.998 125.500 119.300 0.335 0.000 2.347 82 C HA 0.755 5.214 4.460 -0.002 0.000 0.353 82 C C 0.628 175.633 174.990 0.025 0.000 1.273 82 C CA -0.441 58.659 59.018 0.135 0.000 1.861 82 C CB -0.437 27.364 27.740 0.101 0.000 2.420 82 C HN 0.389 nan 8.230 nan 0.000 0.542 83 V N 1.994 121.867 119.914 -0.068 0.000 3.114 83 V HA 0.697 4.816 4.120 -0.002 0.000 0.308 83 V C -3.136 172.918 176.094 -0.068 0.000 1.168 83 V CA -2.606 59.611 62.300 -0.138 0.000 1.015 83 V CB 1.593 33.185 31.823 -0.386 0.000 1.050 83 V HN 0.575 nan 8.190 nan 0.000 0.433 84 P HA 0.122 nan 4.420 nan 0.000 0.266 84 P C -0.714 176.551 177.300 -0.059 0.000 1.195 84 P CA 0.349 63.440 63.100 -0.015 0.000 0.768 84 P CB 0.019 31.704 31.700 -0.026 0.000 0.838 85 H N 5.399 124.425 119.070 -0.073 0.000 2.819 85 H HA 0.098 4.653 4.556 -0.002 0.000 0.303 85 H C -1.500 173.691 175.328 -0.228 0.000 1.058 85 H CA -1.663 54.305 56.048 -0.133 0.000 1.471 85 H CB 0.608 30.351 29.762 -0.032 0.000 1.480 85 H HN 0.286 nan 8.280 nan 0.000 0.517 86 P HA -0.088 nan 4.420 nan 0.000 0.218 86 P C 0.865 178.089 177.300 -0.127 0.000 1.148 86 P CA 1.359 64.224 63.100 -0.392 0.000 0.822 86 P CB 0.492 31.616 31.700 -0.959 0.000 0.784 87 K N -1.567 118.917 120.400 0.140 0.000 2.391 87 K HA 0.155 4.474 4.320 -0.002 0.000 0.197 87 K C 0.251 176.805 176.600 -0.077 0.000 1.087 87 K CA 0.269 56.595 56.287 0.065 0.000 1.012 87 K CB 0.747 33.308 32.500 0.101 0.000 0.925 87 K HN 0.164 nan 8.250 nan 0.000 0.547 88 K N 2.174 122.442 120.400 -0.221 0.000 2.449 88 K HA 0.318 4.636 4.320 -0.002 0.000 0.257 88 K C -2.829 173.732 176.600 -0.065 0.000 0.989 88 K CA -1.895 54.148 56.287 -0.406 0.000 0.916 88 K CB 1.817 33.649 32.500 -1.113 0.000 1.136 88 K HN -0.174 nan 8.250 nan 0.000 0.439 89 P HA -0.011 nan 4.420 nan 0.000 0.272 89 P C 0.707 178.081 177.300 0.123 0.000 1.223 89 P CA 0.430 63.564 63.100 0.058 0.000 0.784 89 P CB 0.667 32.381 31.700 0.024 0.000 0.923 90 G N -0.152 108.684 108.800 0.060 0.000 2.186 90 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.266 90 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.266 90 G C 0.018 174.881 174.900 -0.060 0.000 0.982 90 G CA 0.349 45.450 45.100 0.001 0.000 0.670 90 G HN 0.644 nan 8.290 nan 0.000 0.533 91 H N -0.837 118.230 119.070 -0.005 0.000 2.533 91 H HA 0.695 5.249 4.556 -0.002 0.000 0.343 91 H C 0.142 175.518 175.328 0.081 0.000 1.160 91 H CA -0.721 55.337 56.048 0.015 0.000 1.218 91 H CB 1.186 30.904 29.762 -0.074 0.000 1.566 91 H HN 0.074 nan 8.280 nan 0.000 0.522 92 I N 3.090 123.780 120.570 0.200 0.000 2.389 92 I HA 0.094 4.263 4.170 -0.002 0.000 0.288 92 I C -0.735 175.501 176.117 0.198 0.000 0.999 92 I CA -0.784 60.614 61.300 0.164 0.000 1.129 92 I CB 1.346 39.415 38.000 0.115 0.000 1.288 92 I HN 0.339 nan 8.210 nan 0.000 0.444 93 L N 8.705 130.007 121.223 0.132 0.000 2.261 93 L HA 0.373 4.712 4.340 -0.002 0.000 0.289 93 L C -0.499 176.421 176.870 0.082 0.000 1.059 93 L CA -0.041 54.852 54.840 0.087 0.000 0.816 93 L CB 0.916 42.915 42.059 -0.100 0.000 1.191 93 L HN 0.295 nan 8.230 nan 0.000 0.431 94 V N 7.216 127.213 119.914 0.137 0.000 2.318 94 V HA 0.309 4.428 4.120 -0.002 0.000 0.271 94 V C 0.295 176.510 176.094 0.201 0.000 1.030 94 V CA -0.488 61.912 62.300 0.167 0.000 0.844 94 V CB 0.862 32.790 31.823 0.175 0.000 1.015 94 V HN 0.585 nan 8.190 nan 0.000 0.460 95 L N 6.063 127.440 121.223 0.257 0.000 2.292 95 L HA 0.487 4.826 4.340 -0.002 0.000 0.284 95 L C -0.703 176.422 176.870 0.425 0.000 1.065 95 L CA -0.541 54.496 54.840 0.329 0.000 0.806 95 L CB 1.282 43.596 42.059 0.425 0.000 1.175 95 L HN 0.362 nan 8.230 nan 0.000 0.431 96 L N 3.483 124.866 121.223 0.266 0.000 2.325 96 L HA 0.423 4.762 4.340 -0.002 0.000 0.281 96 L C -0.383 176.485 176.870 -0.004 0.000 1.004 96 L CA -0.152 54.819 54.840 0.219 0.000 0.823 96 L CB 1.423 43.606 42.059 0.206 0.000 1.236 96 L HN 0.408 nan 8.230 nan 0.000 0.415 97 D N 1.712 122.019 120.400 -0.155 0.000 2.233 97 D HA 0.524 5.163 4.640 -0.002 0.000 0.240 97 D C -0.319 175.945 176.300 -0.059 0.000 1.074 97 D CA -0.039 53.707 54.000 -0.423 0.000 0.838 97 D CB 1.469 41.534 40.800 -1.225 0.000 1.124 97 D HN 0.585 nan 8.370 nan 0.000 0.475 98 T N 0.173 114.695 114.554 -0.053 0.000 2.950 98 T HA 0.421 4.770 4.350 -0.002 0.000 0.288 98 T C 0.218 174.939 174.700 0.035 0.000 1.035 98 T CA -0.992 61.140 62.100 0.053 0.000 1.028 98 T CB 1.367 70.273 68.868 0.062 0.000 1.109 98 T HN 0.345 nan 8.240 nan 0.000 0.514 99 E N 0.643 120.896 120.200 0.089 0.000 2.366 99 E HA 0.348 4.697 4.350 -0.002 0.000 0.266 99 E C 0.899 177.522 176.600 0.039 0.000 1.015 99 E CA -0.466 55.978 56.400 0.073 0.000 0.906 99 E CB -0.044 29.714 29.700 0.096 0.000 0.979 99 E HN 0.883 nan 8.360 nan 0.000 0.443 100 G N 4.062 112.892 108.800 0.049 0.000 2.562 100 G HA2 0.105 4.064 3.960 -0.002 0.000 0.233 100 G HA3 0.105 4.064 3.960 -0.002 0.000 0.233 100 G C -0.068 174.832 174.900 0.001 0.000 1.266 100 G CA -0.393 44.745 45.100 0.063 0.000 0.852 100 G HN 0.517 nan 8.290 nan 0.000 0.581 101 L N 0.666 121.883 121.223 -0.010 0.000 2.416 101 L HA 0.547 4.886 4.340 -0.002 0.000 0.262 101 L C 1.629 178.408 176.870 -0.152 0.000 1.093 101 L CA 0.123 54.929 54.840 -0.057 0.000 0.801 101 L CB 1.201 43.252 42.059 -0.013 0.000 1.191 101 L HN 0.926 nan 8.230 nan 0.000 0.459 102 G N 0.602 109.291 108.800 -0.184 0.000 2.166 102 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 102 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 102 G C 0.097 174.653 174.900 -0.573 0.000 0.986 102 G CA 0.473 45.432 45.100 -0.235 0.000 0.683 102 G HN 0.815 nan 8.290 nan 0.000 0.527 103 D N 0.203 120.043 120.400 -0.935 0.000 2.451 103 D HA 0.281 4.919 4.640 -0.002 0.000 0.254 103 D C 1.848 177.924 176.300 -0.373 0.000 1.204 103 D CA 0.588 53.934 54.000 -1.089 0.000 0.896 103 D CB 0.912 41.307 40.800 -0.675 0.000 1.136 103 D HN 0.703 nan 8.370 nan 0.000 0.499 104 V N 1.244 121.058 119.914 -0.167 0.000 3.444 104 V HA -0.014 4.105 4.120 -0.002 0.000 0.271 104 V C 1.487 177.570 176.094 -0.019 0.000 1.188 104 V CA 1.238 63.515 62.300 -0.039 0.000 1.168 104 V CB -0.685 31.162 31.823 0.040 0.000 0.810 104 V HN 0.643 nan 8.190 nan 0.000 0.500 105 E N 0.894 121.078 120.200 -0.026 0.000 2.251 105 E HA -0.054 4.294 4.350 -0.002 0.000 0.194 105 E C 2.144 178.732 176.600 -0.019 0.000 0.964 105 E CA 0.560 56.959 56.400 -0.003 0.000 0.868 105 E CB 0.187 29.900 29.700 0.022 0.000 0.828 105 E HN 0.679 nan 8.360 nan 0.000 0.481 106 K N -0.061 120.309 120.400 -0.049 0.000 2.166 106 K HA 0.038 4.357 4.320 -0.002 0.000 0.201 106 K C 0.870 177.447 176.600 -0.039 0.000 1.052 106 K CA 0.964 57.227 56.287 -0.039 0.000 0.969 106 K CB 0.027 32.496 32.500 -0.051 0.000 0.761 106 K HN 0.153 nan 8.250 nan 0.000 0.459 107 G N 2.445 111.208 108.800 -0.062 0.000 2.395 107 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.292 107 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.292 107 G C -0.633 174.242 174.900 -0.041 0.000 0.953 107 G CA 0.908 45.977 45.100 -0.052 0.000 1.207 107 G HN 0.511 nan 8.290 nan 0.000 0.503 108 D N -0.111 120.262 120.400 -0.046 0.000 2.443 108 D HA 0.192 4.831 4.640 -0.002 0.000 0.281 108 D C 1.401 177.673 176.300 -0.047 0.000 1.210 108 D CA -0.548 53.434 54.000 -0.030 0.000 0.875 108 D CB -0.399 40.400 40.800 -0.002 0.000 1.125 108 D HN 0.392 nan 8.370 nan 0.000 0.503 109 N N 0.861 119.520 118.700 -0.068 0.000 2.060 109 N HA -0.242 4.497 4.740 -0.002 0.000 0.195 109 N C 1.603 177.034 175.510 -0.131 0.000 1.028 109 N CA 0.993 53.986 53.050 -0.096 0.000 0.861 109 N CB 0.198 38.611 38.487 -0.123 0.000 1.029 109 N HN 0.472 nan 8.380 nan 0.000 0.428 110 Q N 1.294 121.007 119.800 -0.144 0.000 2.061 110 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 110 Q C 1.775 177.607 176.000 -0.280 0.000 0.984 110 Q CA 1.659 57.315 55.803 -0.246 0.000 0.846 110 Q CB -0.130 28.528 28.738 -0.135 0.000 0.902 110 Q HN 0.270 nan 8.270 nan 0.000 0.421 111 N N 0.529 119.207 118.700 -0.037 0.000 2.205 111 N HA -0.171 4.568 4.740 -0.002 0.000 0.186 111 N C 1.176 176.742 175.510 0.094 0.000 1.015 111 N CA 1.806 54.931 53.050 0.125 0.000 0.862 111 N CB -0.166 38.396 38.487 0.125 0.000 0.986 111 N HN 0.257 nan 8.380 nan 0.000 0.429 112 D N -0.720 119.691 120.400 0.019 0.000 2.097 112 D HA -0.054 4.585 4.640 -0.002 0.000 0.197 112 D C 1.920 178.281 176.300 0.100 0.000 0.984 112 D CA 0.862 54.901 54.000 0.065 0.000 0.826 112 D CB -0.536 40.286 40.800 0.038 0.000 0.973 112 D HN 0.163 nan 8.370 nan 0.000 0.460 113 S N -0.067 115.603 115.700 -0.050 0.000 2.392 113 S HA -0.197 4.272 4.470 -0.002 0.000 0.232 113 S C 1.826 176.377 174.600 -0.082 0.000 1.041 113 S CA 1.059 59.185 58.200 -0.124 0.000 1.026 113 S CB -0.418 62.586 63.200 -0.328 0.000 0.845 113 S HN 0.445 nan 8.310 nan 0.000 0.465 114 W N 2.075 123.419 121.300 0.074 0.000 2.378 114 W HA -0.054 4.605 4.660 -0.002 0.000 0.313 114 W C 2.263 178.829 176.519 0.079 0.000 1.197 114 W CA 0.623 57.995 57.345 0.045 0.000 1.304 114 W CB -0.490 28.994 29.460 0.040 0.000 1.148 114 W HN 0.306 nan 8.180 nan 0.000 0.494 115 I N -2.504 118.279 120.570 0.354 0.000 2.163 115 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 115 I C 2.426 178.728 176.117 0.308 0.000 1.085 115 I CA 1.560 63.023 61.300 0.272 0.000 1.347 115 I CB -1.533 36.592 38.000 0.209 0.000 1.044 115 I HN 0.051 nan 8.210 nan 0.000 0.408 116 F N 2.168 122.188 119.950 0.117 0.000 2.069 116 F HA -0.286 4.239 4.527 -0.002 0.000 0.298 116 F C 2.758 178.567 175.800 0.015 0.000 1.113 116 F CA 1.539 59.598 58.000 0.098 0.000 1.214 116 F CB -0.027 39.002 39.000 0.049 0.000 0.978 116 F HN 0.173 nan 8.300 nan 0.000 0.474 117 A N 0.787 123.706 122.820 0.165 0.000 1.877 117 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 117 A C 2.129 179.710 177.584 -0.005 0.000 1.186 117 A CA 1.692 53.694 52.037 -0.059 0.000 0.620 117 A CB -1.210 17.756 19.000 -0.057 0.000 0.822 117 A HN 0.513 nan 8.150 nan 0.000 0.443 118 L N -0.766 120.518 121.223 0.102 0.000 2.042 118 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 118 L C 3.135 180.085 176.870 0.133 0.000 1.076 118 L CA 1.183 56.075 54.840 0.087 0.000 0.749 118 L CB -0.583 41.566 42.059 0.150 0.000 0.893 118 L HN 0.472 nan 8.230 nan 0.000 0.432 119 A N -0.357 122.598 122.820 0.224 0.000 1.883 119 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 119 A C 2.289 180.062 177.584 0.316 0.000 1.186 119 A CA 2.071 54.304 52.037 0.325 0.000 0.624 119 A CB -0.896 18.392 19.000 0.479 0.000 0.822 119 A HN 0.224 nan 8.150 nan 0.000 0.444 120 V N -0.010 119.959 119.914 0.092 0.000 2.407 120 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 120 V C 2.509 178.623 176.094 0.034 0.000 1.055 120 V CA 1.823 64.053 62.300 -0.117 0.000 1.049 120 V CB -0.787 30.767 31.823 -0.448 0.000 0.662 120 V HN 0.553 nan 8.190 nan 0.000 0.455 121 L N -0.770 120.436 121.223 -0.030 0.000 2.141 121 L HA -0.112 4.226 4.340 -0.002 0.000 0.209 121 L C 2.129 179.081 176.870 0.137 0.000 1.094 121 L CA 1.361 56.166 54.840 -0.059 0.000 0.763 121 L CB -0.299 41.514 42.059 -0.409 0.000 0.908 121 L HN 0.318 nan 8.230 nan 0.000 0.437 122 L N -1.395 119.941 121.223 0.187 0.000 2.554 122 L HA 0.096 4.435 4.340 -0.002 0.000 0.225 122 L C 1.322 178.335 176.870 0.238 0.000 1.104 122 L CA -0.260 54.724 54.840 0.240 0.000 0.866 122 L CB -0.075 42.126 42.059 0.236 0.000 1.047 122 L HN 0.209 nan 8.230 nan 0.000 0.468 123 S N -1.171 114.686 115.700 0.263 0.000 2.652 123 S HA 0.265 4.734 4.470 -0.002 0.000 0.270 123 S C 0.937 175.697 174.600 0.265 0.000 1.243 123 S CA -0.046 58.328 58.200 0.290 0.000 0.999 123 S CB 1.730 65.172 63.200 0.405 0.000 0.973 123 S HN 0.194 nan 8.310 nan 0.000 0.544 124 S N -0.411 115.442 115.700 0.256 0.000 2.549 124 S HA 0.280 4.749 4.470 -0.002 0.000 0.225 124 S C 0.161 174.921 174.600 0.267 0.000 1.039 124 S CA -0.203 58.136 58.200 0.232 0.000 0.942 124 S CB 0.038 63.357 63.200 0.197 0.000 0.881 124 S HN 0.723 nan 8.310 nan 0.000 0.503 125 T N 2.392 117.118 114.554 0.287 0.000 2.949 125 T HA 0.502 4.851 4.350 -0.002 0.000 0.300 125 T C -2.001 172.902 174.700 0.338 0.000 0.988 125 T CA -0.321 61.958 62.100 0.298 0.000 0.993 125 T CB 1.107 70.096 68.868 0.201 0.000 0.984 125 T HN 0.292 nan 8.240 nan 0.000 0.442 126 F N 4.757 124.852 119.950 0.241 0.000 2.404 126 F HA 0.654 5.180 4.527 -0.002 0.000 0.354 126 F C -0.616 175.198 175.800 0.023 0.000 1.122 126 F CA -0.914 57.203 58.000 0.195 0.000 1.080 126 F CB 0.842 40.058 39.000 0.360 0.000 1.131 126 F HN 0.256 nan 8.300 nan 0.000 0.471 127 V N 7.786 127.294 119.914 -0.678 0.000 2.347 127 V HA 0.184 4.302 4.120 -0.002 0.000 0.280 127 V C -0.731 174.895 176.094 -0.780 0.000 1.021 127 V CA -0.836 61.115 62.300 -0.582 0.000 0.847 127 V CB 0.942 32.615 31.823 -0.249 0.000 0.990 127 V HN 0.730 nan 8.190 nan 0.000 0.444 128 Y N 4.710 124.511 120.300 -0.832 0.000 2.404 128 Y HA 0.423 4.971 4.550 -0.002 0.000 0.344 128 Y C 0.413 175.908 175.900 -0.675 0.000 0.970 128 Y CA -0.511 57.141 58.100 -0.748 0.000 1.180 128 Y CB 0.939 39.010 38.460 -0.647 0.000 1.138 128 Y HN 0.743 nan 8.280 nan 0.000 0.510 129 N N 3.644 122.024 118.700 -0.533 0.000 2.419 129 N HA 0.347 5.086 4.740 -0.002 0.000 0.277 129 N C -1.437 173.841 175.510 -0.388 0.000 1.006 129 N CA -0.211 52.598 53.050 -0.401 0.000 0.923 129 N CB 1.068 39.367 38.487 -0.314 0.000 1.140 129 N HN 0.569 nan 8.380 nan 0.000 0.488 130 S N 2.548 118.148 115.700 -0.166 0.000 2.651 130 S HA 0.588 5.056 4.470 -0.002 0.000 0.279 130 S C -0.728 173.924 174.600 0.087 0.000 1.148 130 S CA -0.940 57.227 58.200 -0.054 0.000 0.837 130 S CB 0.666 63.876 63.200 0.016 0.000 1.138 130 S HN 0.391 nan 8.310 nan 0.000 0.478 131 I N 1.921 122.536 120.570 0.074 0.000 2.385 131 I HA 0.528 4.697 4.170 -0.002 0.000 0.294 131 I C 1.516 177.716 176.117 0.139 0.000 0.988 131 I CA 0.499 61.855 61.300 0.094 0.000 1.265 131 I CB 0.937 38.956 38.000 0.031 0.000 1.388 131 I HN 1.193 nan 8.210 nan 0.000 0.480 132 G N 4.891 113.793 108.800 0.171 0.000 4.825 132 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.224 132 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.224 132 G C 0.350 175.405 174.900 0.257 0.000 1.356 132 G CA 0.742 45.930 45.100 0.147 0.000 0.966 132 G HN 0.862 nan 8.290 nan 0.000 0.690 133 T N -1.871 112.826 114.554 0.238 0.000 2.778 133 T HA 0.708 5.057 4.350 -0.002 0.000 0.293 133 T C -0.183 174.668 174.700 0.252 0.000 1.144 133 T CA -0.415 61.863 62.100 0.298 0.000 1.010 133 T CB 1.895 70.904 68.868 0.235 0.000 1.325 133 T HN 0.809 nan 8.240 nan 0.000 0.515 134 I N 2.601 123.252 120.570 0.136 0.000 2.371 134 I HA 0.320 4.489 4.170 -0.002 0.000 0.290 134 I C -0.012 176.148 176.117 0.071 0.000 1.028 134 I CA -0.795 60.434 61.300 -0.120 0.000 1.345 134 I CB 0.508 38.055 38.000 -0.756 0.000 1.407 134 I HN 0.515 nan 8.210 nan 0.000 0.501 135 N N 4.718 123.545 118.700 0.212 0.000 2.432 135 N HA 0.166 4.904 4.740 -0.002 0.000 0.292 135 N C 0.434 176.041 175.510 0.160 0.000 1.193 135 N CA -0.645 52.501 53.050 0.161 0.000 0.878 135 N CB 1.443 40.027 38.487 0.162 0.000 1.252 135 N HN 0.469 nan 8.380 nan 0.000 0.520 136 Q N 0.868 120.726 119.800 0.096 0.000 2.079 136 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 136 Q C 1.407 177.470 176.000 0.106 0.000 0.974 136 Q CA 1.837 57.680 55.803 0.066 0.000 0.840 136 Q CB -0.013 28.744 28.738 0.032 0.000 0.898 136 Q HN 0.575 nan 8.270 nan 0.000 0.430 137 Q N -0.584 119.283 119.800 0.111 0.000 2.061 137 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 137 Q C 2.049 178.155 176.000 0.177 0.000 0.984 137 Q CA 1.512 57.383 55.803 0.112 0.000 0.846 137 Q CB -0.338 28.453 28.738 0.090 0.000 0.902 137 Q HN 0.484 nan 8.270 nan 0.000 0.421 138 A N 1.158 124.122 122.820 0.240 0.000 1.877 138 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 138 A C 2.022 179.887 177.584 0.468 0.000 1.186 138 A CA 1.427 53.678 52.037 0.357 0.000 0.620 138 A CB -0.589 18.625 19.000 0.356 0.000 0.822 138 A HN 0.398 nan 8.150 nan 0.000 0.443 139 M N -0.768 119.086 119.600 0.424 0.000 2.374 139 M HA -0.136 4.343 4.480 -0.002 0.000 0.264 139 M C 0.732 177.152 176.300 0.198 0.000 1.067 139 M CA 1.637 57.142 55.300 0.342 0.000 1.103 139 M CB -0.292 32.438 32.600 0.217 0.000 1.402 139 M HN 0.346 nan 8.290 nan 0.000 0.444 140 D N -0.326 120.177 120.400 0.173 0.000 2.162 140 D HA -0.136 4.503 4.640 -0.002 0.000 0.205 140 D C 1.808 178.193 176.300 0.142 0.000 0.964 140 D CA 0.911 55.001 54.000 0.151 0.000 0.847 140 D CB -0.277 40.582 40.800 0.098 0.000 0.988 140 D HN 0.484 nan 8.370 nan 0.000 0.480 141 Q N 0.161 120.053 119.800 0.152 0.000 2.096 141 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 141 Q C 2.205 178.218 176.000 0.021 0.000 0.982 141 Q CA 0.761 56.645 55.803 0.134 0.000 0.850 141 Q CB -0.072 28.845 28.738 0.298 0.000 0.901 141 Q HN 0.122 nan 8.270 nan 0.000 0.422 142 L N 0.118 121.381 121.223 0.067 0.000 1.956 142 L HA -0.253 4.085 4.340 -0.002 0.000 0.216 142 L C 2.240 178.973 176.870 -0.228 0.000 1.073 142 L CA 2.164 56.908 54.840 -0.160 0.000 0.762 142 L CB -1.225 40.767 42.059 -0.113 0.000 0.889 142 L HN 0.334 nan 8.230 nan 0.000 0.433 143 Y N -0.787 119.399 120.300 -0.190 0.000 2.102 143 Y HA -0.395 4.154 4.550 -0.002 0.000 0.280 143 Y C 2.562 178.310 175.900 -0.254 0.000 1.178 143 Y CA 2.147 60.121 58.100 -0.209 0.000 1.146 143 Y CB -1.306 37.087 38.460 -0.112 0.000 0.968 143 Y HN 0.470 nan 8.280 nan 0.000 0.504 144 Y N 0.194 120.155 120.300 -0.566 0.000 2.081 144 Y HA -0.269 4.280 4.550 -0.002 0.000 0.280 144 Y C 2.385 177.897 175.900 -0.646 0.000 1.163 144 Y CA 2.650 60.360 58.100 -0.651 0.000 1.135 144 Y CB -0.882 37.327 38.460 -0.418 0.000 0.970 144 Y HN -0.036 nan 8.280 nan 0.000 0.498 145 V N -0.631 118.843 119.914 -0.733 0.000 2.490 145 V HA -0.303 3.816 4.120 -0.002 0.000 0.250 145 V C 2.398 177.915 176.094 -0.961 0.000 1.061 145 V CA 2.257 63.988 62.300 -0.948 0.000 1.064 145 V CB -1.184 29.850 31.823 -1.315 0.000 0.670 145 V HN 0.502 nan 8.190 nan 0.000 0.461 146 T N -0.534 113.444 114.554 -0.960 0.000 2.684 146 T HA -0.178 4.170 4.350 -0.002 0.000 0.267 146 T C 1.952 175.989 174.700 -1.105 0.000 1.036 146 T CA 1.609 62.974 62.100 -1.226 0.000 1.148 146 T CB -0.174 68.058 68.868 -1.061 0.000 0.863 146 T HN 0.497 nan 8.240 nan 0.000 0.436 147 E N 0.935 120.650 120.200 -0.809 0.000 2.028 147 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 147 E C 2.216 178.482 176.600 -0.556 0.000 0.988 147 E CA 0.710 56.786 56.400 -0.540 0.000 0.799 147 E CB -0.801 28.586 29.700 -0.522 0.000 0.755 147 E HN 0.351 nan 8.360 nan 0.000 0.447 148 L N 1.342 122.114 121.223 -0.751 0.000 2.189 148 L HA -0.144 4.195 4.340 -0.002 0.000 0.214 148 L C 2.136 178.759 176.870 -0.411 0.000 1.097 148 L CA 1.812 56.285 54.840 -0.612 0.000 0.764 148 L CB -0.892 40.665 42.059 -0.836 0.000 0.900 148 L HN 0.042 nan 8.230 nan 0.000 0.436 149 T N -1.523 112.703 114.554 -0.547 0.000 2.857 149 T HA -0.123 4.225 4.350 -0.002 0.000 0.266 149 T C 1.692 176.243 174.700 -0.249 0.000 1.048 149 T CA 1.251 63.087 62.100 -0.440 0.000 1.139 149 T CB -0.234 68.270 68.868 -0.606 0.000 0.874 149 T HN 0.530 nan 8.240 nan 0.000 0.455 150 H N 1.365 120.343 119.070 -0.153 0.000 2.293 150 H HA 0.085 4.640 4.556 -0.002 0.000 0.300 150 H C 2.589 177.903 175.328 -0.023 0.000 1.082 150 H CA 1.171 57.195 56.048 -0.040 0.000 1.308 150 H CB -0.307 29.426 29.762 -0.050 0.000 1.375 150 H HN 0.313 nan 8.280 nan 0.000 0.495 151 R N 0.293 120.828 120.500 0.058 0.000 2.113 151 R HA -0.151 4.188 4.340 -0.002 0.000 0.244 151 R C 2.582 178.917 176.300 0.059 0.000 1.142 151 R CA 1.739 57.862 56.100 0.038 0.000 0.953 151 R CB -0.455 29.840 30.300 -0.009 0.000 0.860 151 R HN 0.290 nan 8.270 nan 0.000 0.438 152 I N -0.001 120.593 120.570 0.040 0.000 2.226 152 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 152 I C 2.826 179.020 176.117 0.128 0.000 1.100 152 I CA 1.181 62.519 61.300 0.063 0.000 1.374 152 I CB -0.377 37.618 38.000 -0.008 0.000 1.057 152 I HN 0.199 nan 8.210 nan 0.000 0.413 153 R N 0.936 121.517 120.500 0.135 0.000 2.080 153 R HA -0.182 4.157 4.340 -0.002 0.000 0.236 153 R C 2.521 178.940 176.300 0.199 0.000 1.137 153 R CA 2.101 58.349 56.100 0.246 0.000 0.943 153 R CB -0.178 30.287 30.300 0.275 0.000 0.846 153 R HN 0.236 nan 8.270 nan 0.000 0.431 154 S N 0.928 116.716 115.700 0.148 0.000 2.368 154 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 154 S C 1.412 176.065 174.600 0.088 0.000 1.044 154 S CA 1.821 60.084 58.200 0.104 0.000 1.062 154 S CB -0.316 62.931 63.200 0.079 0.000 0.931 154 S HN 0.216 nan 8.310 nan 0.000 0.440 155 K N 2.334 122.787 120.400 0.087 0.000 3.077 155 K HA 0.192 4.511 4.320 -0.002 0.000 0.269 155 K C -0.558 176.089 176.600 0.078 0.000 0.973 155 K CA -0.016 56.312 56.287 0.068 0.000 1.162 155 K CB -0.785 31.749 32.500 0.057 0.000 1.079 155 K HN 0.183 nan 8.250 nan 0.000 0.456 171 F N 1.482 121.410 119.950 -0.037 0.000 2.613 171 F HA 0.164 4.690 4.527 -0.002 0.000 0.341 171 F C 0.766 176.547 175.800 -0.030 0.000 1.288 171 F CA -0.526 57.456 58.000 -0.030 0.000 1.103 171 F CB 0.215 39.196 39.000 -0.033 0.000 1.423 171 F HN -0.177 nan 8.300 nan 0.000 0.651 172 V N 2.176 122.171 119.914 0.136 0.000 4.438 172 V HA -0.280 3.839 4.120 -0.002 0.000 0.425 172 V C 0.751 176.882 176.094 0.062 0.000 0.682 172 V CA 0.363 62.708 62.300 0.074 0.000 1.725 172 V CB -1.902 29.951 31.823 0.051 0.000 2.088 172 V HN 0.945 nan 8.190 nan 0.000 0.484 173 S N 4.569 120.296 115.700 0.046 0.000 2.954 173 S HA 0.296 4.765 4.470 -0.002 0.000 0.255 173 S C 0.528 175.206 174.600 0.130 0.000 1.459 173 S CA 1.211 59.424 58.200 0.022 0.000 1.009 173 S CB 0.239 63.385 63.200 -0.089 0.000 0.900 173 S HN 1.982 nan 8.310 nan 0.000 0.544 174 F N -3.450 116.298 119.950 -0.336 0.000 2.875 174 F HA 0.523 5.049 4.527 -0.002 0.000 0.334 174 F C -0.503 175.211 175.800 -0.143 0.000 1.228 174 F CA -1.440 56.449 58.000 -0.186 0.000 1.094 174 F CB -0.338 38.567 39.000 -0.159 0.000 1.239 174 F HN 0.317 nan 8.300 nan 0.000 0.509 175 F N 4.384 124.070 119.950 -0.440 0.000 2.382 175 F HA 0.435 4.961 4.527 -0.002 0.000 0.331 175 F C -1.700 173.940 175.800 -0.267 0.000 1.121 175 F CA -2.488 55.115 58.000 -0.662 0.000 1.183 175 F CB 0.931 39.361 39.000 -0.951 0.000 1.207 175 F HN -0.154 nan 8.300 nan 0.000 0.555 176 P HA 0.018 nan 4.420 nan 0.000 0.271 176 P C -1.116 176.488 177.300 0.507 0.000 1.218 176 P CA -0.278 63.014 63.100 0.320 0.000 0.780 176 P CB 0.936 32.904 31.700 0.447 0.000 0.901 177 D N 1.133 121.807 120.400 0.457 0.000 2.358 177 D HA 0.317 4.956 4.640 -0.002 0.000 0.244 177 D C -0.512 176.161 176.300 0.622 0.000 1.163 177 D CA 0.344 54.642 54.000 0.496 0.000 0.945 177 D CB 0.183 41.198 40.800 0.359 0.000 1.152 177 D HN 0.278 nan 8.370 nan 0.000 0.451 178 F N 0.515 120.680 119.950 0.358 0.000 2.532 178 F HA 0.524 5.050 4.527 -0.002 0.000 0.321 178 F C -1.278 174.632 175.800 0.182 0.000 1.089 178 F CA -0.587 57.508 58.000 0.158 0.000 0.926 178 F CB 1.356 40.237 39.000 -0.197 0.000 1.168 178 F HN 0.025 nan 8.300 nan 0.000 0.459 179 V N 5.452 124.890 119.914 -0.793 0.000 2.623 179 V HA 0.229 4.348 4.120 -0.002 0.000 0.304 179 V C -1.559 174.083 176.094 -0.754 0.000 1.054 179 V CA -0.819 61.183 62.300 -0.496 0.000 0.882 179 V CB 1.962 33.771 31.823 -0.024 0.000 1.002 179 V HN 0.808 nan 8.190 nan 0.000 0.424 180 W N 5.204 126.175 121.300 -0.549 0.000 2.376 180 W HA 0.611 5.269 4.660 -0.003 0.000 0.312 180 W C -0.009 176.503 176.519 -0.012 0.000 1.060 180 W CA -0.573 56.632 57.345 -0.234 0.000 1.221 180 W CB 1.784 31.284 29.460 0.066 0.000 1.281 180 W HN 0.686 nan 8.180 nan 0.000 0.456 181 T N 4.201 118.946 114.554 0.317 0.000 2.794 181 T HA 0.645 4.993 4.350 -0.002 0.000 0.280 181 T C -0.447 174.495 174.700 0.404 0.000 0.987 181 T CA -0.716 61.589 62.100 0.342 0.000 0.993 181 T CB 1.634 70.504 68.868 0.004 0.000 0.939 181 T HN 0.334 nan 8.240 nan 0.000 0.449 182 L N 3.932 125.417 121.223 0.437 0.000 2.280 182 L HA 0.540 4.879 4.340 -0.002 0.000 0.287 182 L C 0.454 177.564 176.870 0.401 0.000 1.023 182 L CA -1.089 53.978 54.840 0.378 0.000 0.819 182 L CB 1.023 43.254 42.059 0.286 0.000 1.212 182 L HN 0.472 nan 8.230 nan 0.000 0.420 183 R N 1.647 122.318 120.500 0.285 0.000 2.536 183 R HA 0.262 4.601 4.340 -0.002 0.000 0.279 183 R C -0.248 176.185 176.300 0.221 0.000 1.001 183 R CA -0.919 55.318 56.100 0.228 0.000 1.027 183 R CB 0.598 30.935 30.300 0.062 0.000 1.096 183 R HN 0.549 nan 8.270 nan 0.000 0.502 184 D N 0.449 120.961 120.400 0.187 0.000 2.733 184 D HA -0.239 4.399 4.640 -0.002 0.000 0.232 184 D C -0.296 176.093 176.300 0.149 0.000 1.161 184 D CA 0.751 54.821 54.000 0.117 0.000 0.653 184 D CB -1.428 39.389 40.800 0.028 0.000 1.052 184 D HN 0.380 nan 8.370 nan 0.000 0.424 185 F N 0.889 120.889 119.950 0.083 0.000 2.629 185 F HA 0.147 4.673 4.527 -0.001 0.000 0.369 185 F C 1.648 177.462 175.800 0.023 0.000 1.125 185 F CA 1.006 59.037 58.000 0.053 0.000 1.330 185 F CB 0.703 39.738 39.000 0.059 0.000 1.071 185 F HN 0.011 nan 8.300 nan 0.000 0.595 186 S N 3.933 119.271 115.700 -0.604 0.000 2.874 186 S HA 0.347 4.816 4.470 -0.002 0.000 0.257 186 S C -0.597 173.740 174.600 -0.437 0.000 0.975 186 S CA -0.591 57.398 58.200 -0.351 0.000 1.326 186 S CB -0.842 62.247 63.200 -0.185 0.000 1.215 186 S HN 0.438 nan 8.310 nan 0.000 0.679 187 L N 1.442 122.171 121.223 -0.824 0.000 2.334 187 L HA 0.584 4.923 4.340 -0.002 0.000 0.270 187 L C 0.759 177.463 176.870 -0.276 0.000 1.018 187 L CA -1.015 53.523 54.840 -0.504 0.000 0.811 187 L CB 0.796 42.556 42.059 -0.500 0.000 1.271 187 L HN -0.078 nan 8.230 nan 0.000 0.443 188 D N 0.792 121.117 120.400 -0.124 0.000 2.149 188 D HA -0.150 4.488 4.640 -0.002 0.000 0.194 188 D C 0.816 177.137 176.300 0.035 0.000 1.001 188 D CA 1.394 55.376 54.000 -0.030 0.000 0.849 188 D CB -0.075 40.697 40.800 -0.046 0.000 0.939 188 D HN 0.315 nan 8.370 nan 0.000 0.449 189 L N -0.161 121.071 121.223 0.015 0.000 3.034 189 L HA -0.205 4.134 4.340 -0.002 0.000 0.710 189 L C -0.781 176.045 176.870 -0.074 0.000 1.237 189 L CA 0.617 55.452 54.840 -0.008 0.000 1.286 189 L CB -1.355 40.752 42.059 0.080 0.000 1.946 189 L HN 0.393 nan 8.230 nan 0.000 0.918 190 E N 2.267 122.404 120.200 -0.104 0.000 2.422 190 E HA 0.790 5.139 4.350 -0.002 0.000 0.289 190 E C -1.225 175.290 176.600 -0.141 0.000 0.985 190 E CA -0.501 55.835 56.400 -0.107 0.000 0.812 190 E CB 1.419 31.075 29.700 -0.073 0.000 1.226 190 E HN 0.995 nan 8.360 nan 0.000 0.419 191 A N 3.046 125.748 122.820 -0.197 0.000 2.386 191 A HA 0.573 4.892 4.320 -0.002 0.000 0.311 191 A C -0.355 177.117 177.584 -0.186 0.000 1.068 191 A CA -0.347 51.532 52.037 -0.264 0.000 0.743 191 A CB 0.914 19.532 19.000 -0.636 0.000 1.258 191 A HN 0.795 nan 8.150 nan 0.000 0.429 192 D N 1.384 121.708 120.400 -0.125 0.000 2.735 192 D HA -0.201 4.438 4.640 -0.002 0.000 0.235 192 D C 1.250 177.513 176.300 -0.063 0.000 1.175 192 D CA 2.031 55.986 54.000 -0.075 0.000 0.683 192 D CB -1.120 39.638 40.800 -0.070 0.000 1.008 192 D HN 1.891 nan 8.370 nan 0.000 0.416 193 G N 0.487 109.253 108.800 -0.056 0.000 2.230 193 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.270 193 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.270 193 G C 0.283 175.155 174.900 -0.048 0.000 0.987 193 G CA 1.152 46.225 45.100 -0.045 0.000 0.664 193 G HN 0.564 nan 8.290 nan 0.000 0.539 194 Q N 0.434 120.197 119.800 -0.061 0.000 2.341 194 Q HA 0.415 4.754 4.340 -0.002 0.000 0.268 194 Q C -2.543 173.417 176.000 -0.067 0.000 1.013 194 Q CA -2.158 53.612 55.803 -0.056 0.000 0.798 194 Q CB 1.998 30.707 28.738 -0.048 0.000 1.253 194 Q HN 0.096 nan 8.270 nan 0.000 0.457 195 P HA -0.142 nan 4.420 nan 0.000 0.268 195 P C -1.035 176.230 177.300 -0.057 0.000 1.171 195 P CA 0.925 63.993 63.100 -0.053 0.000 0.761 195 P CB 0.461 32.138 31.700 -0.039 0.000 0.786 196 L N 1.274 122.461 121.223 -0.060 0.000 2.388 196 L HA 0.583 4.922 4.340 -0.002 0.000 0.264 196 L C 0.307 177.145 176.870 -0.054 0.000 0.998 196 L CA -0.593 54.218 54.840 -0.049 0.000 0.817 196 L CB 2.470 44.501 42.059 -0.047 0.000 1.338 196 L HN 0.326 nan 8.230 nan 0.000 0.414 197 T N -2.028 112.499 114.554 -0.044 0.000 2.888 197 T HA 0.454 4.803 4.350 -0.002 0.000 0.284 197 T C -2.252 172.405 174.700 -0.072 0.000 1.017 197 T CA -2.083 59.968 62.100 -0.081 0.000 1.022 197 T CB 2.006 70.823 68.868 -0.086 0.000 1.013 197 T HN 0.233 nan 8.240 nan 0.000 0.465 198 P HA -0.247 nan 4.420 nan 0.000 0.221 198 P C 1.277 178.538 177.300 -0.065 0.000 1.160 198 P CA 1.584 64.605 63.100 -0.132 0.000 0.933 198 P CB -0.022 31.500 31.700 -0.297 0.000 0.793 199 D N -0.795 119.523 120.400 -0.136 0.000 2.158 199 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 199 D C 1.814 178.108 176.300 -0.011 0.000 0.995 199 D CA 1.190 55.138 54.000 -0.087 0.000 0.846 199 D CB -0.245 40.489 40.800 -0.109 0.000 0.941 199 D HN 0.446 nan 8.370 nan 0.000 0.456 200 E N -0.130 120.077 120.200 0.012 0.000 2.072 200 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 200 E C 2.066 178.747 176.600 0.136 0.000 0.982 200 E CA 0.399 56.833 56.400 0.057 0.000 0.803 200 E CB -0.222 29.498 29.700 0.035 0.000 0.755 200 E HN 0.308 nan 8.360 nan 0.000 0.453 201 Y N 1.852 122.157 120.300 0.008 0.000 2.165 201 Y HA -0.225 4.324 4.550 -0.002 0.000 0.286 201 Y C 2.098 178.039 175.900 0.069 0.000 1.155 201 Y CA 1.121 59.269 58.100 0.079 0.000 1.164 201 Y CB -0.382 38.074 38.460 -0.007 0.000 0.978 201 Y HN 0.048 nan 8.280 nan 0.000 0.513 202 L N -0.205 120.894 121.223 -0.207 0.000 2.141 202 L HA -0.109 4.229 4.340 -0.002 0.000 0.209 202 L C 2.075 178.860 176.870 -0.142 0.000 1.094 202 L CA 2.508 57.163 54.840 -0.308 0.000 0.763 202 L CB -1.149 40.838 42.059 -0.120 0.000 0.908 202 L HN 0.272 nan 8.230 nan 0.000 0.437 203 T N -1.388 113.155 114.554 -0.018 0.000 2.812 203 T HA -0.207 4.142 4.350 -0.002 0.000 0.264 203 T C 1.660 176.391 174.700 0.050 0.000 1.042 203 T CA 1.535 63.653 62.100 0.030 0.000 1.140 203 T CB -0.595 68.311 68.868 0.063 0.000 0.870 203 T HN 0.511 nan 8.240 nan 0.000 0.445 204 Y N 3.269 123.546 120.300 -0.038 0.000 2.207 204 Y HA -0.210 4.339 4.550 -0.002 0.000 0.287 204 Y C 2.553 178.437 175.900 -0.026 0.000 1.156 204 Y CA 1.402 59.500 58.100 -0.004 0.000 1.182 204 Y CB -0.788 37.702 38.460 0.050 0.000 0.979 204 Y HN 0.284 nan 8.280 nan 0.000 0.521 205 S N -0.351 115.083 115.700 -0.443 0.000 2.436 205 S HA -0.062 4.406 4.470 -0.002 0.000 0.228 205 S C 1.716 176.140 174.600 -0.292 0.000 1.014 205 S CA 1.178 59.054 58.200 -0.541 0.000 0.950 205 S CB -0.795 62.063 63.200 -0.571 0.000 0.784 205 S HN 0.502 nan 8.310 nan 0.000 0.504 206 L N 0.754 121.871 121.223 -0.177 0.000 2.592 206 L HA 0.266 4.605 4.340 -0.002 0.000 0.227 206 L C 1.182 178.035 176.870 -0.029 0.000 1.127 206 L CA -0.076 54.705 54.840 -0.099 0.000 0.884 206 L CB -0.215 41.812 42.059 -0.053 0.000 1.065 206 L HN 0.240 nan 8.230 nan 0.000 0.457 207 K N 2.120 122.519 120.400 -0.002 0.000 2.466 207 K HA 0.022 4.341 4.320 -0.002 0.000 0.278 207 K C -0.179 176.504 176.600 0.139 0.000 1.048 207 K CA 0.006 56.335 56.287 0.070 0.000 1.088 207 K CB 0.421 32.979 32.500 0.096 0.000 0.884 207 K HN 0.097 nan 8.250 nan 0.000 0.478 208 L N 3.638 124.931 121.223 0.117 0.000 2.464 208 L HA 0.074 4.413 4.340 -0.002 0.000 0.264 208 L C 0.404 177.348 176.870 0.123 0.000 1.199 208 L CA -0.056 54.873 54.840 0.150 0.000 0.818 208 L CB 0.367 42.477 42.059 0.085 0.000 1.102 208 L HN 0.441 nan 8.230 nan 0.000 0.473 209 K N 1.585 122.052 120.400 0.112 0.000 2.310 209 K HA 0.090 4.409 4.320 -0.002 0.000 0.290 209 K C 0.675 177.263 176.600 -0.020 0.000 1.077 209 K CA 0.295 56.552 56.287 -0.050 0.000 0.922 209 K CB 0.645 33.048 32.500 -0.160 0.000 1.057 209 K HN 0.264 nan 8.250 nan 0.000 0.479 210 K N 1.055 121.439 120.400 -0.026 0.000 2.366 210 K HA -0.125 4.194 4.320 -0.002 0.000 0.202 210 K C 0.981 177.573 176.600 -0.014 0.000 1.045 210 K CA 1.267 57.548 56.287 -0.011 0.000 0.934 210 K CB 0.125 32.618 32.500 -0.011 0.000 0.746 210 K HN 0.788 nan 8.250 nan 0.000 0.470 211 G N -0.883 107.900 108.800 -0.029 0.000 2.857 211 G HA2 0.378 4.336 3.960 -0.002 0.000 0.217 211 G HA3 0.378 4.336 3.960 -0.002 0.000 0.217 211 G C -0.691 174.202 174.900 -0.012 0.000 1.357 211 G CA -0.420 44.667 45.100 -0.022 0.000 1.033 211 G HN 0.028 nan 8.290 nan 0.000 0.571 212 T N -0.885 113.663 114.554 -0.011 0.000 2.883 212 T HA 0.764 5.112 4.350 -0.002 0.000 0.301 212 T C -0.934 173.764 174.700 -0.004 0.000 1.158 212 T CA -0.364 61.735 62.100 -0.001 0.000 1.007 212 T CB 1.832 70.702 68.868 0.003 0.000 1.186 212 T HN 0.817 nan 8.240 nan 0.000 0.499 213 S N 0.165 115.868 115.700 0.004 0.000 2.735 213 S HA 0.095 4.563 4.470 -0.002 0.000 0.279 213 S C 0.255 174.864 174.600 0.015 0.000 0.989 213 S CA -0.859 57.344 58.200 0.005 0.000 0.883 213 S CB 1.156 64.355 63.200 -0.002 0.000 1.117 213 S HN 0.633 nan 8.310 nan 0.000 0.458 214 Q N 0.902 120.711 119.800 0.016 0.000 2.096 214 Q HA -0.105 4.234 4.340 -0.002 0.000 0.208 214 Q C 1.458 177.477 176.000 0.031 0.000 0.993 214 Q CA 1.950 57.766 55.803 0.021 0.000 0.862 214 Q CB -0.143 28.606 28.738 0.019 0.000 0.915 214 Q HN 0.489 nan 8.270 nan 0.000 0.416 215 K N -0.631 119.788 120.400 0.032 0.000 2.276 215 K HA 0.023 4.342 4.320 -0.002 0.000 0.198 215 K C 1.230 177.869 176.600 0.066 0.000 1.052 215 K CA 0.778 57.096 56.287 0.051 0.000 0.984 215 K CB -0.066 32.462 32.500 0.046 0.000 0.836 215 K HN 0.088 nan 8.250 nan 0.000 0.490 216 D N 1.089 121.506 120.400 0.028 0.000 2.411 216 D HA -0.143 4.496 4.640 -0.002 0.000 0.226 216 D C 0.935 177.264 176.300 0.048 0.000 0.988 216 D CA 1.043 55.042 54.000 -0.001 0.000 0.938 216 D CB 0.293 41.075 40.800 -0.030 0.000 0.883 216 D HN 0.257 nan 8.370 nan 0.000 0.525 217 E N -1.843 118.399 120.200 0.071 0.000 2.391 217 E HA -0.009 4.340 4.350 -0.002 0.000 0.206 217 E C 1.878 178.527 176.600 0.082 0.000 0.851 217 E CA 0.702 57.147 56.400 0.076 0.000 1.059 217 E CB 0.256 29.980 29.700 0.041 0.000 1.065 217 E HN 0.357 nan 8.360 nan 0.000 0.512 218 T N -0.282 114.319 114.554 0.078 0.000 2.977 218 T HA -0.129 4.220 4.350 -0.002 0.000 0.271 218 T C 1.660 176.396 174.700 0.059 0.000 1.105 218 T CA 0.571 62.703 62.100 0.053 0.000 1.116 218 T CB -0.410 68.491 68.868 0.055 0.000 0.878 218 T HN 0.076 nan 8.240 nan 0.000 0.509 219 F N 4.602 124.529 119.950 -0.038 0.000 2.009 219 F HA -0.060 4.466 4.527 -0.002 0.000 0.293 219 F C 1.889 177.644 175.800 -0.075 0.000 1.156 219 F CA 1.731 59.704 58.000 -0.046 0.000 1.168 219 F CB -0.446 38.534 39.000 -0.034 0.000 0.981 219 F HN 0.266 nan 8.300 nan 0.000 0.475 220 N N 1.154 120.003 118.700 0.248 0.000 2.571 220 N HA -0.107 4.631 4.740 -0.002 0.000 0.189 220 N C 1.395 176.838 175.510 -0.111 0.000 1.154 220 N CA 0.864 53.938 53.050 0.040 0.000 0.907 220 N CB -0.749 37.868 38.487 0.216 0.000 0.977 220 N HN 0.446 nan 8.380 nan 0.000 0.449 221 L N 0.784 121.922 121.223 -0.142 0.000 1.990 221 L HA -0.027 4.312 4.340 -0.002 0.000 0.213 221 L C -0.855 175.739 176.870 -0.460 0.000 1.072 221 L CA 2.068 56.775 54.840 -0.223 0.000 0.755 221 L CB -1.278 40.668 42.059 -0.188 0.000 0.889 221 L HN 0.083 nan 8.230 nan 0.000 0.432 222 P HA -0.083 nan 4.420 nan 0.000 0.218 222 P C 1.329 178.379 177.300 -0.416 0.000 1.152 222 P CA 1.388 63.948 63.100 -0.899 0.000 0.826 222 P CB -0.082 31.220 31.700 -0.662 0.000 0.790 223 R N -0.853 119.464 120.500 -0.306 0.000 2.193 223 R HA -0.035 4.304 4.340 -0.002 0.000 0.229 223 R C 2.071 178.309 176.300 -0.103 0.000 1.110 223 R CA 0.840 56.833 56.100 -0.179 0.000 0.988 223 R CB -0.792 29.407 30.300 -0.169 0.000 0.871 223 R HN 0.275 nan 8.270 nan 0.000 0.458 224 L N -0.676 120.474 121.223 -0.122 0.000 2.034 224 L HA -0.154 4.184 4.340 -0.002 0.000 0.203 224 L C 2.505 179.360 176.870 -0.024 0.000 1.074 224 L CA 0.954 55.763 54.840 -0.053 0.000 0.748 224 L CB -0.447 41.580 42.059 -0.054 0.000 0.905 224 L HN 0.249 nan 8.230 nan 0.000 0.439 225 C N 0.155 119.419 119.300 -0.059 0.000 2.413 225 C HA -0.170 4.288 4.460 -0.002 0.000 0.276 225 C C 2.728 177.758 174.990 0.067 0.000 1.248 225 C CA 0.442 59.480 59.018 0.035 0.000 1.742 225 C CB -0.817 26.981 27.740 0.098 0.000 2.017 225 C HN 0.419 nan 8.230 nan 0.000 0.481 226 I N 0.661 121.244 120.570 0.023 0.000 2.179 226 I HA -0.195 3.974 4.170 -0.002 0.000 0.242 226 I C 2.762 178.978 176.117 0.164 0.000 1.088 226 I CA 1.532 62.886 61.300 0.091 0.000 1.357 226 I CB -0.503 37.498 38.000 0.001 0.000 1.051 226 I HN 0.366 nan 8.210 nan 0.000 0.409 227 R N 0.473 121.027 120.500 0.091 0.000 2.148 227 R HA -0.116 4.222 4.340 -0.002 0.000 0.223 227 R C 2.245 178.625 176.300 0.134 0.000 1.088 227 R CA 0.639 56.808 56.100 0.115 0.000 0.985 227 R CB -0.231 30.112 30.300 0.071 0.000 0.880 227 R HN 0.330 nan 8.270 nan 0.000 0.451 228 K N 0.816 121.283 120.400 0.113 0.000 2.044 228 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 228 K C 1.870 178.529 176.600 0.097 0.000 1.049 228 K CA 0.944 57.296 56.287 0.108 0.000 0.945 228 K CB -0.142 32.415 32.500 0.095 0.000 0.724 228 K HN 0.042 nan 8.250 nan 0.000 0.440 229 F N 0.988 120.858 119.950 -0.132 0.000 2.102 229 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 229 F C 0.340 175.854 175.800 -0.476 0.000 1.105 229 F CA 1.166 58.890 58.000 -0.459 0.000 1.239 229 F CB 0.013 38.564 39.000 -0.749 0.000 0.991 229 F HN -0.136 nan 8.300 nan 0.000 0.474 230 F N 1.666 121.734 119.950 0.197 0.000 2.368 230 F HA 0.278 4.804 4.527 -0.002 0.000 0.362 230 F C -1.480 174.425 175.800 0.174 0.000 1.137 230 F CA -2.326 55.793 58.000 0.199 0.000 1.161 230 F CB 0.166 39.320 39.000 0.256 0.000 1.265 230 F HN -0.152 nan 8.300 nan 0.000 0.530 231 P HA -0.205 nan 4.420 nan 0.000 0.212 231 P C -0.404 177.048 177.300 0.253 0.000 1.174 231 P CA 1.925 65.158 63.100 0.220 0.000 0.934 231 P CB 0.189 32.002 31.700 0.190 0.000 0.791 232 K N -0.548 120.036 120.400 0.306 0.000 2.203 232 K HA 0.500 4.819 4.320 -0.002 0.000 0.251 232 K C -0.381 176.448 176.600 0.382 0.000 0.944 232 K CA -0.811 55.657 56.287 0.300 0.000 0.829 232 K CB 1.707 34.373 32.500 0.277 0.000 1.125 232 K HN -0.222 nan 8.250 nan 0.000 0.430 233 K N 1.266 121.867 120.400 0.335 0.000 2.340 233 K HA 0.558 4.877 4.320 -0.002 0.000 0.244 233 K C -1.166 175.584 176.600 0.250 0.000 0.973 233 K CA -0.858 55.661 56.287 0.388 0.000 0.828 233 K CB 1.657 34.370 32.500 0.354 0.000 1.226 233 K HN 0.359 nan 8.250 nan 0.000 0.437 234 K N -0.138 120.380 120.400 0.195 0.000 2.610 234 K HA 0.582 4.901 4.320 -0.002 0.000 0.278 234 K C -2.122 174.475 176.600 -0.005 0.000 0.964 234 K CA -0.594 55.676 56.287 -0.028 0.000 0.859 234 K CB 1.556 33.918 32.500 -0.229 0.000 1.434 234 K HN 0.686 nan 8.250 nan 0.000 0.410 235 C N 3.752 122.952 119.300 -0.167 0.000 2.698 235 C HA 0.869 5.328 4.460 -0.002 0.000 0.309 235 C C -1.770 173.035 174.990 -0.309 0.000 1.186 235 C CA -0.582 58.404 59.018 -0.054 0.000 1.474 235 C CB 0.112 27.824 27.740 -0.047 0.000 2.020 235 C HN 0.640 nan 8.230 nan 0.000 0.474 236 F N 3.885 123.812 119.950 -0.038 0.000 2.569 236 F HA 0.626 5.152 4.527 -0.002 0.000 0.312 236 F C 0.101 175.744 175.800 -0.262 0.000 1.109 236 F CA -0.638 57.244 58.000 -0.197 0.000 0.919 236 F CB 2.012 40.909 39.000 -0.172 0.000 1.211 236 F HN 0.388 nan 8.300 nan 0.000 0.446 237 V N 3.425 123.138 119.914 -0.335 0.000 2.612 237 V HA 0.498 4.616 4.120 -0.002 0.000 0.301 237 V C -0.992 174.833 176.094 -0.449 0.000 1.046 237 V CA -0.707 61.387 62.300 -0.343 0.000 0.946 237 V CB 1.764 33.209 31.823 -0.631 0.000 1.003 237 V HN 0.517 nan 8.190 nan 0.000 0.459 238 F N 1.608 121.599 119.950 0.068 0.000 2.557 238 F HA 0.441 4.966 4.527 -0.002 0.000 0.316 238 F C 0.014 175.969 175.800 0.259 0.000 1.141 238 F CA -0.928 57.181 58.000 0.181 0.000 0.922 238 F CB 1.491 40.608 39.000 0.196 0.000 1.194 238 F HN 0.403 nan 8.300 nan 0.000 0.443 239 D N 1.152 121.814 120.400 0.437 0.000 2.344 239 D HA 0.174 4.813 4.640 -0.002 0.000 0.244 239 D C 0.145 176.563 176.300 0.198 0.000 1.134 239 D CA -0.375 53.804 54.000 0.298 0.000 0.930 239 D CB 0.668 41.607 40.800 0.231 0.000 1.175 239 D HN 0.414 nan 8.370 nan 0.000 0.437 240 R N 2.187 122.720 120.500 0.055 0.000 2.473 240 R HA 0.010 4.349 4.340 -0.002 0.000 0.315 240 R C -1.819 174.308 176.300 -0.289 0.000 0.972 240 R CA -0.879 55.160 56.100 -0.101 0.000 1.047 240 R CB 0.295 30.553 30.300 -0.071 0.000 0.932 240 R HN 0.237 nan 8.270 nan 0.000 0.411 241 P HA -0.328 nan 4.420 nan 0.000 0.225 241 P C 0.738 177.716 177.300 -0.536 0.000 0.928 241 P CA 0.839 63.274 63.100 -1.109 0.000 1.055 241 P CB -0.058 31.002 31.700 -1.068 0.000 0.635 242 V N -1.231 118.401 119.914 -0.471 0.000 5.049 242 V HA 0.204 4.323 4.120 -0.002 0.000 0.272 242 V C -0.022 175.797 176.094 -0.459 0.000 1.299 242 V CA 0.145 62.143 62.300 -0.503 0.000 0.684 242 V CB -0.106 31.481 31.823 -0.393 0.000 1.251 242 V HN 0.434 nan 8.190 nan 0.000 0.380 243 H N -0.995 118.003 119.070 -0.119 0.000 2.949 243 H HA 0.731 5.286 4.556 -0.002 0.000 0.356 243 H C -0.353 174.914 175.328 -0.101 0.000 1.212 243 H CA -1.169 54.818 56.048 -0.103 0.000 1.136 243 H CB 0.137 29.858 29.762 -0.070 0.000 1.869 243 H HN 0.622 nan 8.280 nan 0.000 0.556 244 R N 0.746 121.290 120.500 0.074 0.000 2.547 244 R HA -0.100 4.239 4.340 -0.002 0.000 0.269 244 R C 0.276 176.584 176.300 0.014 0.000 0.968 244 R CA 1.359 57.460 56.100 0.002 0.000 1.101 244 R CB -0.225 30.064 30.300 -0.019 0.000 0.898 244 R HN 0.938 nan 8.270 nan 0.000 0.416 245 R N 1.363 121.851 120.500 -0.019 0.000 3.428 245 R HA -0.232 4.107 4.340 -0.002 0.000 0.404 245 R C 0.674 176.963 176.300 -0.018 0.000 0.489 245 R CA 1.967 58.056 56.100 -0.017 0.000 1.482 245 R CB -1.160 29.135 30.300 -0.008 0.000 1.960 245 R HN 0.709 nan 8.270 nan 0.000 0.331 246 K N 0.839 121.233 120.400 -0.011 0.000 2.354 246 K HA 0.257 4.575 4.320 -0.002 0.000 0.194 246 K C 1.736 178.272 176.600 -0.108 0.000 1.045 246 K CA 0.161 56.422 56.287 -0.044 0.000 1.026 246 K CB 0.309 32.792 32.500 -0.028 0.000 0.866 246 K HN 0.105 nan 8.250 nan 0.000 0.530 247 L N 1.129 122.275 121.223 -0.128 0.000 2.129 247 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 247 L C 2.267 179.022 176.870 -0.192 0.000 1.087 247 L CA 1.260 55.985 54.840 -0.192 0.000 0.757 247 L CB -0.486 41.468 42.059 -0.176 0.000 0.896 247 L HN 0.196 nan 8.230 nan 0.000 0.434 248 A N -0.421 122.316 122.820 -0.138 0.000 2.235 248 A HA -0.091 4.227 4.320 -0.002 0.000 0.208 248 A C 1.615 179.130 177.584 -0.116 0.000 1.172 248 A CA 0.676 52.637 52.037 -0.127 0.000 0.786 248 A CB -0.239 18.704 19.000 -0.095 0.000 0.804 248 A HN 0.666 nan 8.150 nan 0.000 0.479 249 Q N -1.011 118.720 119.800 -0.115 0.000 2.084 249 Q HA 0.390 4.729 4.340 -0.002 0.000 0.230 249 Q C 0.752 176.696 176.000 -0.092 0.000 0.806 249 Q CA -0.279 55.473 55.803 -0.085 0.000 1.083 249 Q CB -0.321 28.383 28.738 -0.056 0.000 1.208 249 Q HN 0.369 nan 8.270 nan 0.000 0.462 250 L N 1.669 122.789 121.223 -0.172 0.000 2.137 250 L HA -0.275 4.064 4.340 -0.002 0.000 0.213 250 L C 2.434 179.296 176.870 -0.013 0.000 1.085 250 L CA 2.459 57.162 54.840 -0.228 0.000 0.760 250 L CB -0.169 41.510 42.059 -0.634 0.000 0.893 250 L HN 0.551 nan 8.230 nan 0.000 0.434 251 E N -0.832 119.405 120.200 0.061 0.000 2.216 251 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 251 E C 1.876 178.540 176.600 0.106 0.000 0.988 251 E CA 0.561 57.068 56.400 0.178 0.000 0.834 251 E CB 0.011 29.803 29.700 0.154 0.000 0.772 251 E HN 0.278 nan 8.360 nan 0.000 0.479 252 K N 1.196 121.627 120.400 0.051 0.000 2.044 252 K HA 0.142 4.461 4.320 -0.002 0.000 0.204 252 K C 0.972 177.597 176.600 0.042 0.000 1.049 252 K CA 0.422 56.732 56.287 0.038 0.000 0.945 252 K CB -0.391 32.118 32.500 0.015 0.000 0.724 252 K HN 0.107 nan 8.250 nan 0.000 0.440 253 L N 2.705 123.947 121.223 0.031 0.000 2.514 253 L HA -0.040 4.299 4.340 -0.002 0.000 0.280 253 L C 0.619 177.527 176.870 0.063 0.000 1.223 253 L CA -0.017 54.841 54.840 0.030 0.000 0.864 253 L CB -0.115 41.944 42.059 -0.000 0.000 1.118 253 L HN 0.302 nan 8.230 nan 0.000 0.494 254 Q N 0.426 120.260 119.800 0.057 0.000 2.240 254 Q HA 0.261 4.600 4.340 -0.002 0.000 0.260 254 Q C -0.263 175.784 176.000 0.078 0.000 1.018 254 Q CA -0.983 54.863 55.803 0.072 0.000 0.898 254 Q CB 1.148 29.919 28.738 0.055 0.000 1.301 254 Q HN 0.429 nan 8.270 nan 0.000 0.469 255 D N 0.663 121.117 120.400 0.091 0.000 2.292 255 D HA -0.219 4.420 4.640 -0.002 0.000 0.205 255 D C 1.061 177.406 176.300 0.076 0.000 0.994 255 D CA 1.438 55.498 54.000 0.100 0.000 0.897 255 D CB 0.092 40.944 40.800 0.087 0.000 0.907 255 D HN 0.502 nan 8.370 nan 0.000 0.467 256 E N 0.809 121.043 120.200 0.056 0.000 2.012 256 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 256 E C 1.938 178.559 176.600 0.036 0.000 1.007 256 E CA 1.104 57.530 56.400 0.043 0.000 0.816 256 E CB -0.416 29.306 29.700 0.036 0.000 0.762 256 E HN 0.472 nan 8.360 nan 0.000 0.451 257 E N 0.165 120.380 120.200 0.025 0.000 2.409 257 E HA -0.042 4.307 4.350 -0.002 0.000 0.198 257 E C 0.201 176.776 176.600 -0.041 0.000 1.024 257 E CA 0.074 56.474 56.400 0.001 0.000 0.861 257 E CB -0.091 29.606 29.700 -0.005 0.000 0.788 257 E HN 0.169 nan 8.360 nan 0.000 0.521 258 L N 1.480 122.702 121.223 -0.002 0.000 2.439 258 L HA 0.135 4.473 4.340 -0.002 0.000 0.261 258 L C 0.541 177.422 176.870 0.019 0.000 1.153 258 L CA -0.867 53.968 54.840 -0.008 0.000 0.808 258 L CB 0.351 42.485 42.059 0.124 0.000 1.126 258 L HN -0.023 nan 8.230 nan 0.000 0.460 259 D N 2.266 122.665 120.400 -0.000 0.000 2.382 259 D HA 0.053 4.692 4.640 -0.002 0.000 0.259 259 D C -1.767 174.621 176.300 0.146 0.000 1.224 259 D CA -1.612 52.422 54.000 0.055 0.000 0.894 259 D CB 1.579 42.403 40.800 0.041 0.000 1.127 259 D HN 0.175 nan 8.370 nan 0.000 0.487 260 P HA -0.224 nan 4.420 nan 0.000 0.217 260 P C 1.108 178.478 177.300 0.117 0.000 1.162 260 P CA 1.455 64.616 63.100 0.101 0.000 0.901 260 P CB 0.222 31.963 31.700 0.070 0.000 0.793 261 E N -1.266 119.003 120.200 0.116 0.000 2.108 261 E HA -0.244 4.105 4.350 -0.002 0.000 0.203 261 E C 1.752 178.442 176.600 0.151 0.000 1.022 261 E CA 1.469 57.935 56.400 0.111 0.000 0.823 261 E CB -1.224 28.545 29.700 0.115 0.000 0.744 261 E HN 0.183 nan 8.360 nan 0.000 0.456 262 F N 0.005 119.995 119.950 0.067 0.000 2.075 262 F HA -0.177 4.350 4.527 -0.002 0.000 0.297 262 F C 2.174 178.046 175.800 0.120 0.000 1.113 262 F CA 1.596 59.664 58.000 0.113 0.000 1.218 262 F CB -0.693 38.376 39.000 0.115 0.000 0.984 262 F HN -0.054 nan 8.300 nan 0.000 0.472 263 V N 0.563 120.528 119.914 0.085 0.000 2.317 263 V HA -0.368 3.751 4.120 -0.002 0.000 0.251 263 V C 2.383 178.428 176.094 -0.082 0.000 1.065 263 V CA 2.270 64.551 62.300 -0.032 0.000 1.049 263 V CB -1.046 30.827 31.823 0.083 0.000 0.651 263 V HN 0.430 nan 8.190 nan 0.000 0.450 264 Q N 0.187 119.967 119.800 -0.032 0.000 2.046 264 Q HA -0.193 4.145 4.340 -0.002 0.000 0.200 264 Q C 2.241 178.199 176.000 -0.070 0.000 0.975 264 Q CA 1.849 57.633 55.803 -0.030 0.000 0.836 264 Q CB -0.408 28.328 28.738 -0.004 0.000 0.896 264 Q HN 0.723 nan 8.270 nan 0.000 0.428 265 Q N -0.868 118.860 119.800 -0.121 0.000 2.096 265 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 265 Q C 2.101 177.990 176.000 -0.185 0.000 0.982 265 Q CA 1.824 57.489 55.803 -0.230 0.000 0.850 265 Q CB -0.131 28.410 28.738 -0.329 0.000 0.901 265 Q HN 0.253 nan 8.270 nan 0.000 0.422 266 V N 0.930 120.735 119.914 -0.181 0.000 2.343 266 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 266 V C 2.254 178.342 176.094 -0.009 0.000 1.051 266 V CA 1.708 63.974 62.300 -0.057 0.000 1.036 266 V CB -1.041 30.555 31.823 -0.379 0.000 0.654 266 V HN 0.415 nan 8.190 nan 0.000 0.451 267 A N 0.343 123.130 122.820 -0.055 0.000 1.865 267 A HA -0.271 4.047 4.320 -0.002 0.000 0.217 267 A C 1.968 179.540 177.584 -0.019 0.000 1.191 267 A CA 2.164 54.183 52.037 -0.029 0.000 0.623 267 A CB -0.777 18.215 19.000 -0.013 0.000 0.826 267 A HN 0.531 nan 8.150 nan 0.000 0.444 268 D N -1.277 119.133 120.400 0.017 0.000 2.218 268 D HA -0.121 4.518 4.640 -0.002 0.000 0.204 268 D C 1.501 177.842 176.300 0.067 0.000 0.976 268 D CA 1.186 55.241 54.000 0.092 0.000 0.853 268 D CB -0.368 40.525 40.800 0.154 0.000 0.939 268 D HN 0.538 nan 8.370 nan 0.000 0.481 269 F N 0.898 120.661 119.950 -0.312 0.000 2.149 269 F HA -0.123 4.403 4.527 -0.002 0.000 0.294 269 F C 2.144 177.638 175.800 -0.511 0.000 1.095 269 F CA 0.889 58.413 58.000 -0.795 0.000 1.276 269 F CB -0.434 38.254 39.000 -0.520 0.000 1.023 269 F HN -0.068 nan 8.300 nan 0.000 0.480 270 C N 0.347 119.353 119.300 -0.490 0.000 2.425 270 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 270 C C 2.992 177.445 174.990 -0.895 0.000 1.280 270 C CA 1.545 60.026 59.018 -0.895 0.000 1.744 270 C CB -1.450 25.919 27.740 -0.618 0.000 1.989 270 C HN 0.598 nan 8.230 nan 0.000 0.491 271 S N -0.491 114.992 115.700 -0.361 0.000 2.368 271 S HA -0.178 4.291 4.470 -0.002 0.000 0.224 271 S C 1.570 176.097 174.600 -0.121 0.000 1.029 271 S CA 1.370 59.498 58.200 -0.121 0.000 0.988 271 S CB -0.590 62.614 63.200 0.006 0.000 0.838 271 S HN 0.731 nan 8.310 nan 0.000 0.462 272 Y N 2.453 122.618 120.300 -0.224 0.000 2.097 272 Y HA -0.187 4.362 4.550 -0.002 0.000 0.282 272 Y C 2.062 177.825 175.900 -0.227 0.000 1.152 272 Y CA 1.434 59.460 58.100 -0.124 0.000 1.136 272 Y CB -0.391 38.080 38.460 0.019 0.000 0.975 272 Y HN 0.102 nan 8.280 nan 0.000 0.498 273 I N -0.071 120.251 120.570 -0.412 0.000 2.163 273 I HA -0.350 3.818 4.170 -0.002 0.000 0.243 273 I C 2.417 178.415 176.117 -0.199 0.000 1.085 273 I CA 1.760 62.809 61.300 -0.419 0.000 1.347 273 I CB -1.599 35.976 38.000 -0.710 0.000 1.044 273 I HN 0.307 nan 8.210 nan 0.000 0.408 274 F N 1.001 120.821 119.950 -0.218 0.000 2.333 274 F HA -0.185 4.341 4.527 -0.002 0.000 0.300 274 F C 2.458 178.255 175.800 -0.005 0.000 1.083 274 F CA 0.895 58.822 58.000 -0.121 0.000 1.395 274 F CB -0.160 38.763 39.000 -0.129 0.000 1.056 274 F HN 0.220 nan 8.300 nan 0.000 0.529 275 S N -1.907 113.823 115.700 0.049 0.000 2.540 275 S HA 0.124 4.592 4.470 -0.002 0.000 0.222 275 S C 0.709 175.226 174.600 -0.138 0.000 1.008 275 S CA -0.154 58.029 58.200 -0.028 0.000 0.939 275 S CB -0.074 63.102 63.200 -0.039 0.000 0.865 275 S HN 0.213 nan 8.310 nan 0.000 0.499 276 N N 0.932 119.476 118.700 -0.260 0.000 2.239 276 N HA 0.284 5.022 4.740 -0.002 0.000 0.208 276 N C -0.576 174.854 175.510 -0.135 0.000 1.200 276 N CA -0.025 52.853 53.050 -0.286 0.000 0.895 276 N CB 0.674 38.774 38.487 -0.644 0.000 1.085 276 N HN 0.089 nan 8.380 nan 0.000 0.500 277 S N 2.127 117.784 115.700 -0.072 0.000 2.498 277 S HA 0.058 4.526 4.470 -0.002 0.000 0.281 277 S C 0.385 175.024 174.600 0.064 0.000 1.265 277 S CA -0.205 58.022 58.200 0.045 0.000 1.071 277 S CB 0.151 63.404 63.200 0.088 0.000 0.894 277 S HN 0.240 nan 8.310 nan 0.000 0.491 278 K N 2.121 122.571 120.400 0.083 0.000 2.102 278 K HA 0.327 4.646 4.320 -0.002 0.000 0.244 278 K C -0.247 176.421 176.600 0.112 0.000 1.021 278 K CA -0.642 55.691 56.287 0.076 0.000 0.913 278 K CB 0.208 32.764 32.500 0.093 0.000 1.062 278 K HN 0.302 nan 8.250 nan 0.000 0.485 279 T N 1.399 116.021 114.554 0.114 0.000 2.907 279 T HA 0.051 4.399 4.350 -0.002 0.000 0.298 279 T C -0.156 174.636 174.700 0.153 0.000 1.017 279 T CA -0.279 61.917 62.100 0.161 0.000 1.118 279 T CB 0.743 69.725 68.868 0.191 0.000 0.948 279 T HN 0.471 nan 8.240 nan 0.000 0.531 280 K N 2.918 123.416 120.400 0.163 0.000 2.416 280 K HA 0.229 4.547 4.320 -0.002 0.000 0.283 280 K C 0.137 176.828 176.600 0.153 0.000 1.037 280 K CA -0.120 56.266 56.287 0.165 0.000 0.995 280 K CB 0.084 32.686 32.500 0.170 0.000 0.938 280 K HN 0.752 nan 8.250 nan 0.000 0.475 281 T N 2.149 116.807 114.554 0.174 0.000 2.876 281 T HA 0.503 4.852 4.350 -0.002 0.000 0.289 281 T C -0.191 174.644 174.700 0.226 0.000 1.014 281 T CA -1.055 61.139 62.100 0.158 0.000 0.986 281 T CB 0.633 69.576 68.868 0.126 0.000 1.021 281 T HN 0.358 nan 8.240 nan 0.000 0.458 282 L N 2.544 123.849 121.223 0.137 0.000 2.439 282 L HA 0.443 4.782 4.340 -0.002 0.000 0.261 282 L C 0.991 177.764 176.870 -0.160 0.000 1.153 282 L CA -1.053 53.853 54.840 0.109 0.000 0.808 282 L CB 0.930 43.011 42.059 0.037 0.000 1.126 282 L HN 0.940 nan 8.230 nan 0.000 0.460 283 S N 0.494 115.853 115.700 -0.568 0.000 2.507 283 S HA 0.392 4.861 4.470 -0.002 0.000 0.299 283 S C 0.816 175.148 174.600 -0.447 0.000 1.214 283 S CA -0.001 57.564 58.200 -1.059 0.000 1.137 283 S CB 0.346 62.775 63.200 -1.286 0.000 1.009 283 S HN 1.031 nan 8.310 nan 0.000 0.512 284 G N 1.496 110.101 108.800 -0.325 0.000 2.935 284 G HA2 0.335 4.294 3.960 -0.002 0.000 0.213 284 G HA3 0.335 4.294 3.960 -0.002 0.000 0.213 284 G C 0.767 175.603 174.900 -0.107 0.000 0.984 284 G CA 0.298 45.290 45.100 -0.179 0.000 0.790 284 G HN 2.005 nan 8.290 nan 0.000 0.538 285 G N 0.044 108.786 108.800 -0.096 0.000 2.258 285 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.233 285 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.233 285 G C 0.570 175.467 174.900 -0.006 0.000 1.006 285 G CA 0.129 45.211 45.100 -0.031 0.000 0.620 285 G HN 1.159 nan 8.290 nan 0.000 0.511 286 I N 2.013 122.573 120.570 -0.017 0.000 2.741 286 I HA 0.071 4.240 4.170 -0.002 0.000 0.288 286 I C 1.088 177.221 176.117 0.027 0.000 1.192 286 I CA 0.425 61.726 61.300 0.001 0.000 1.426 286 I CB 0.539 38.534 38.000 -0.009 0.000 1.367 286 I HN 0.269 nan 8.210 nan 0.000 0.563 287 Q N 4.372 124.191 119.800 0.032 0.000 2.314 287 Q HA 0.257 4.595 4.340 -0.002 0.000 0.258 287 Q C -0.715 175.315 176.000 0.049 0.000 0.954 287 Q CA -0.375 55.458 55.803 0.050 0.000 0.890 287 Q CB 1.493 30.255 28.738 0.039 0.000 1.210 287 Q HN 0.455 nan 8.270 nan 0.000 0.410 288 V N 4.808 124.767 119.914 0.074 0.000 2.530 288 V HA 0.183 4.302 4.120 -0.002 0.000 0.282 288 V C 0.245 176.376 176.094 0.062 0.000 1.048 288 V CA -0.297 62.048 62.300 0.075 0.000 0.997 288 V CB 0.732 32.621 31.823 0.109 0.000 0.987 288 V HN 0.881 nan 8.190 nan 0.000 0.477 289 N N 3.590 122.319 118.700 0.048 0.000 3.038 289 N HA 0.409 5.148 4.740 -0.002 0.000 0.307 289 N C 1.055 176.594 175.510 0.049 0.000 1.441 289 N CA -0.097 52.976 53.050 0.040 0.000 0.772 289 N CB 1.134 39.631 38.487 0.016 0.000 1.651 289 N HN 0.461 nan 8.380 nan 0.000 0.593 290 G N 0.337 109.167 108.800 0.049 0.000 2.681 290 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 290 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 290 G C -1.023 173.902 174.900 0.041 0.000 1.210 290 G CA 1.508 46.640 45.100 0.052 0.000 0.783 290 G HN 0.568 nan 8.290 nan 0.000 0.609 291 P HA -0.057 nan 4.420 nan 0.000 0.215 291 P C 1.988 179.298 177.300 0.017 0.000 1.153 291 P CA 1.256 64.367 63.100 0.020 0.000 0.853 291 P CB -0.084 31.624 31.700 0.013 0.000 0.788 292 R N -1.184 119.328 120.500 0.021 0.000 2.115 292 R HA -0.068 4.270 4.340 -0.002 0.000 0.230 292 R C 2.142 178.459 176.300 0.030 0.000 1.111 292 R CA 0.845 56.957 56.100 0.020 0.000 0.976 292 R CB -1.216 29.100 30.300 0.027 0.000 0.870 292 R HN 0.191 nan 8.270 nan 0.000 0.445 293 L N 1.658 122.910 121.223 0.049 0.000 2.044 293 L HA -0.124 4.214 4.340 -0.002 0.000 0.205 293 L C 2.312 179.211 176.870 0.049 0.000 1.075 293 L CA 1.798 56.679 54.840 0.069 0.000 0.747 293 L CB -0.605 41.508 42.059 0.089 0.000 0.903 293 L HN 0.153 nan 8.230 nan 0.000 0.435 294 E N -1.367 118.854 120.200 0.035 0.000 2.171 294 E HA -0.272 4.077 4.350 -0.002 0.000 0.197 294 E C 2.139 178.738 176.600 -0.002 0.000 0.997 294 E CA 1.402 57.815 56.400 0.020 0.000 0.810 294 E CB -0.112 29.597 29.700 0.014 0.000 0.738 294 E HN 0.564 nan 8.360 nan 0.000 0.467 295 S N -0.093 115.599 115.700 -0.014 0.000 2.357 295 S HA -0.061 4.408 4.470 -0.002 0.000 0.221 295 S C 2.056 176.597 174.600 -0.098 0.000 1.031 295 S CA 0.675 58.846 58.200 -0.047 0.000 0.982 295 S CB -0.258 62.916 63.200 -0.044 0.000 0.853 295 S HN 0.364 nan 8.310 nan 0.000 0.458 296 L N 1.246 122.412 121.223 -0.095 0.000 2.013 296 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 296 L C 2.496 179.252 176.870 -0.190 0.000 1.073 296 L CA 1.475 56.188 54.840 -0.212 0.000 0.753 296 L CB -0.804 41.248 42.059 -0.012 0.000 0.890 296 L HN 0.247 nan 8.230 nan 0.000 0.432 297 V N 0.315 120.231 119.914 0.003 0.000 2.214 297 V HA -0.366 3.753 4.120 -0.002 0.000 0.247 297 V C 2.425 178.527 176.094 0.013 0.000 1.051 297 V CA 2.280 64.622 62.300 0.070 0.000 1.003 297 V CB -0.560 31.300 31.823 0.063 0.000 0.635 297 V HN 0.350 nan 8.190 nan 0.000 0.447 298 L N -0.295 120.912 121.223 -0.027 0.000 2.021 298 L HA -0.269 4.070 4.340 -0.002 0.000 0.215 298 L C 2.601 179.429 176.870 -0.070 0.000 1.074 298 L CA 2.298 57.113 54.840 -0.041 0.000 0.760 298 L CB -1.305 40.727 42.059 -0.045 0.000 0.889 298 L HN 0.403 nan 8.230 nan 0.000 0.433 299 T N -1.447 113.016 114.554 -0.153 0.000 2.720 299 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 299 T C 1.692 176.317 174.700 -0.126 0.000 1.037 299 T CA 1.613 63.590 62.100 -0.206 0.000 1.144 299 T CB -0.348 68.290 68.868 -0.383 0.000 0.864 299 T HN 0.346 nan 8.240 nan 0.000 0.444 300 Y N 0.323 120.622 120.300 -0.001 0.000 2.231 300 Y HA -0.039 4.510 4.550 -0.002 0.000 0.294 300 Y C 2.712 178.573 175.900 -0.065 0.000 1.120 300 Y CA -0.040 58.050 58.100 -0.016 0.000 1.141 300 Y CB -0.327 38.145 38.460 0.019 0.000 1.022 300 Y HN -0.051 nan 8.280 nan 0.000 0.523 301 V N 1.115 121.089 119.914 0.100 0.000 2.255 301 V HA -0.385 3.734 4.120 -0.002 0.000 0.247 301 V C 2.207 178.264 176.094 -0.061 0.000 1.051 301 V CA 2.309 64.606 62.300 -0.005 0.000 1.018 301 V CB -0.785 31.035 31.823 -0.005 0.000 0.641 301 V HN 0.578 nan 8.190 nan 0.000 0.445 302 N N 0.604 119.280 118.700 -0.039 0.000 2.289 302 N HA -0.163 4.576 4.740 -0.002 0.000 0.184 302 N C 1.789 177.264 175.510 -0.058 0.000 1.016 302 N CA 1.554 54.572 53.050 -0.054 0.000 0.872 302 N CB 0.020 38.481 38.487 -0.042 0.000 0.973 302 N HN 0.469 nan 8.380 nan 0.000 0.433 303 A N 1.470 124.275 122.820 -0.024 0.000 1.873 303 A HA 0.054 4.373 4.320 -0.002 0.000 0.215 303 A C 1.596 179.116 177.584 -0.107 0.000 1.186 303 A CA 0.494 52.526 52.037 -0.008 0.000 0.616 303 A CB -0.411 18.656 19.000 0.113 0.000 0.823 303 A HN 0.297 nan 8.150 nan 0.000 0.442 304 I N -0.098 120.348 120.570 -0.207 0.000 3.378 304 I HA 0.234 4.403 4.170 -0.002 0.000 0.284 304 I C 1.345 177.221 176.117 -0.401 0.000 1.157 304 I CA 0.613 61.598 61.300 -0.525 0.000 1.193 304 I CB 0.265 37.812 38.000 -0.754 0.000 1.461 304 I HN 0.722 nan 8.210 nan 0.000 0.674 305 S N 1.843 117.245 115.700 -0.496 0.000 3.460 305 S HA -0.252 4.217 4.470 -0.002 0.000 0.637 305 S C 0.373 174.883 174.600 -0.150 0.000 2.505 305 S CA 0.344 58.390 58.200 -0.256 0.000 2.686 305 S CB -1.769 61.316 63.200 -0.192 0.000 0.330 305 S HN 2.345 nan 8.310 nan 0.000 1.795 306 S N 0.014 115.663 115.700 -0.084 0.000 3.416 306 S HA -0.037 4.432 4.470 -0.002 0.000 0.627 306 S C 1.457 176.037 174.600 -0.033 0.000 2.746 306 S CA 1.178 59.349 58.200 -0.049 0.000 3.896 306 S CB -2.172 60.999 63.200 -0.049 0.000 0.264 306 S HN 2.702 nan 8.310 nan 0.000 1.229 307 G N 2.091 110.878 108.800 -0.022 0.000 2.138 307 G HA2 0.292 4.251 3.960 -0.002 0.000 0.263 307 G HA3 0.292 4.251 3.960 -0.002 0.000 0.263 307 G C 0.240 175.144 174.900 0.007 0.000 1.103 307 G CA 0.762 45.860 45.100 -0.004 0.000 1.014 307 G HN 0.941 nan 8.290 nan 0.000 0.418 308 D N 0.000 120.419 120.400 0.032 0.000 6.856 308 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 308 D CA 0.000 54.042 54.000 0.070 0.000 0.868 308 D CB 0.000 40.840 40.800 0.067 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683