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 3o53_1_A DATA FIRST_RESID 24 DATA SEQUENCE IHEIKQNGNR YKIEKVTDSS LKQALASLRQ SAWNVKELDL SGNPLSQISA DATA SEQUENCE ADLAPFTKLE LLNLSSNVLY ETLDLESLST LRTLDLNNNY VQELLVGPSI DATA SEQUENCE ETLHAANNNI SRVScSRGQG KKNIYLANNK ITMLRDLDEG cRSRVQYLDL DATA SEQUENCE KLNEIDTVNF AELAASSDTL EHLNLQYNFI YDVKGQVVFA KLKTLDLSSN DATA SEQUENCE KLAFMGPEFQ SAAGVTWISL RNNKLVLIEK ALRFSQNLEH FDLRGNGFHc DATA SEQUENCE GTLRDFFSKN QRVQTVAKQT VKKLTGQNEE EcTVPTLGHY GAYccEDLPA DATA SEQUENCE PFADRLIALG HHHHHH 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.094 176.117 -0.039 0.000 1.063 24 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 24 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 25 H N 0.768 119.841 119.070 0.005 0.000 2.547 25 H HA 0.642 5.199 4.556 0.003 0.000 0.362 25 H C -1.193 174.138 175.328 0.004 0.000 1.181 25 H CA -0.235 55.816 56.048 0.004 0.000 1.376 25 H CB 1.543 31.308 29.762 0.005 0.000 1.488 25 H HN 0.433 nan 8.280 nan 0.000 0.583 26 E N 2.160 122.439 120.200 0.132 0.000 2.234 26 E HA 0.380 4.731 4.350 0.003 0.000 0.266 26 E C -0.506 176.160 176.600 0.109 0.000 0.877 26 E CA -0.665 55.775 56.400 0.067 0.000 0.758 26 E CB 2.381 32.097 29.700 0.027 0.000 1.170 26 E HN 0.496 nan 8.360 nan 0.000 0.415 27 I N 3.899 124.531 120.570 0.103 0.000 2.388 27 I HA 0.214 4.385 4.170 0.003 0.000 0.281 27 I C -0.005 176.151 176.117 0.066 0.000 1.046 27 I CA -0.615 60.748 61.300 0.105 0.000 1.187 27 I CB 0.394 38.477 38.000 0.139 0.000 1.351 27 I HN 0.232 nan 8.210 nan 0.000 0.472 28 K N 5.848 126.269 120.400 0.034 0.000 2.126 28 K HA 0.490 4.811 4.320 0.003 0.000 0.257 28 K C -0.404 176.160 176.600 -0.060 0.000 1.007 28 K CA -0.642 55.638 56.287 -0.012 0.000 0.928 28 K CB 1.632 34.119 32.500 -0.022 0.000 1.013 28 K HN 0.501 nan 8.250 nan 0.000 0.473 29 Q N 1.584 121.303 119.800 -0.135 0.000 2.391 29 Q HA 0.236 4.577 4.340 0.003 0.000 0.279 29 Q C -1.970 173.876 176.000 -0.257 0.000 1.028 29 Q CA -0.702 54.914 55.803 -0.311 0.000 0.836 29 Q CB 2.143 30.608 28.738 -0.456 0.000 1.414 29 Q HN 0.638 nan 8.270 nan 0.000 0.397 30 N N 1.800 120.316 118.700 -0.308 0.000 2.594 30 N HA 0.428 5.170 4.740 0.003 0.000 0.280 30 N C 0.020 175.407 175.510 -0.205 0.000 1.156 30 N CA 0.947 53.877 53.050 -0.199 0.000 0.831 30 N CB 1.270 39.677 38.487 -0.133 0.000 1.379 30 N HN 0.947 nan 8.380 nan 0.000 0.536 31 G N 3.767 112.461 108.800 -0.177 0.000 2.602 31 G HA2 -0.410 3.552 3.960 0.003 0.000 0.310 31 G HA3 -0.410 3.552 3.960 0.003 0.000 0.310 31 G C 0.401 175.197 174.900 -0.174 0.000 1.183 31 G CA 0.771 45.794 45.100 -0.128 0.000 0.979 31 G HN 0.925 nan 8.290 nan 0.000 0.545 32 N N 1.328 119.971 118.700 -0.094 0.000 2.279 32 N HA 0.185 4.926 4.740 0.003 0.000 0.226 32 N C 0.572 176.085 175.510 0.004 0.000 1.126 32 N CA 0.722 53.765 53.050 -0.013 0.000 0.846 32 N CB 0.062 38.578 38.487 0.048 0.000 1.050 32 N HN 1.089 nan 8.380 nan 0.000 0.502 33 R N -0.658 119.755 120.500 -0.146 0.000 2.480 33 R HA 0.433 4.775 4.340 0.003 0.000 0.306 33 R C -1.571 174.606 176.300 -0.205 0.000 0.958 33 R CA -0.722 55.336 56.100 -0.070 0.000 0.861 33 R CB 0.643 30.905 30.300 -0.063 0.000 1.171 33 R HN -0.035 nan 8.270 nan 0.000 0.445 34 Y N 1.540 121.778 120.300 -0.103 0.000 2.509 34 Y HA 0.477 5.029 4.550 0.003 0.000 0.341 34 Y C -0.082 175.758 175.900 -0.099 0.000 1.038 34 Y CA -0.913 57.124 58.100 -0.105 0.000 1.089 34 Y CB 2.625 41.000 38.460 -0.143 0.000 1.241 34 Y HN 0.567 nan 8.280 nan 0.000 0.468 35 K N 2.888 123.329 120.400 0.069 0.000 2.468 35 K HA 0.680 5.001 4.320 0.003 0.000 0.252 35 K C -1.995 174.620 176.600 0.026 0.000 0.932 35 K CA -0.412 55.885 56.287 0.017 0.000 0.794 35 K CB 1.401 33.894 32.500 -0.011 0.000 1.241 35 K HN 0.701 nan 8.250 nan 0.000 0.428 36 I N 3.092 123.665 120.570 0.006 0.000 2.465 36 I HA 0.367 4.538 4.170 0.003 0.000 0.291 36 I C -0.569 175.556 176.117 0.014 0.000 1.014 36 I CA -0.753 60.556 61.300 0.017 0.000 1.093 36 I CB 2.073 40.063 38.000 -0.017 0.000 1.267 36 I HN 0.632 nan 8.210 nan 0.000 0.431 37 E N 4.705 124.929 120.200 0.039 0.000 2.359 37 E HA 0.448 4.799 4.350 0.003 0.000 0.266 37 E C -0.895 175.741 176.600 0.059 0.000 0.920 37 E CA -1.052 55.368 56.400 0.032 0.000 0.788 37 E CB 1.968 31.681 29.700 0.020 0.000 1.279 37 E HN 0.374 nan 8.360 nan 0.000 0.438 38 K N -0.605 119.822 120.400 0.044 0.000 3.071 38 K HA -0.165 4.156 4.320 0.003 0.000 0.265 38 K C -0.134 176.517 176.600 0.085 0.000 1.060 38 K CA 0.600 56.920 56.287 0.056 0.000 0.767 38 K CB -2.045 30.488 32.500 0.055 0.000 1.241 38 K HN 0.398 nan 8.250 nan 0.000 0.486 39 V N -2.483 117.463 119.914 0.053 0.000 3.096 39 V HA 0.825 4.946 4.120 0.003 0.000 0.319 39 V C 0.575 176.680 176.094 0.017 0.000 1.082 39 V CA 0.065 62.380 62.300 0.025 0.000 1.022 39 V CB 1.934 33.733 31.823 -0.041 0.000 1.103 39 V HN 0.347 nan 8.190 nan 0.000 0.455 40 T N -2.404 112.155 114.554 0.009 0.000 2.787 40 T HA 0.404 4.756 4.350 0.003 0.000 0.297 40 T C 0.206 174.913 174.700 0.011 0.000 1.221 40 T CA -0.234 61.877 62.100 0.018 0.000 1.006 40 T CB 1.759 70.643 68.868 0.027 0.000 1.328 40 T HN 0.565 nan 8.240 nan 0.000 0.509 41 D N 1.000 121.415 120.400 0.024 0.000 2.182 41 D HA -0.107 4.535 4.640 0.003 0.000 0.201 41 D C 2.235 178.546 176.300 0.018 0.000 0.986 41 D CA 2.041 56.057 54.000 0.027 0.000 0.847 41 D CB -0.283 40.544 40.800 0.045 0.000 0.942 41 D HN 0.685 nan 8.370 nan 0.000 0.467 42 S N -0.399 115.313 115.700 0.020 0.000 2.470 42 S HA -0.038 4.434 4.470 0.003 0.000 0.225 42 S C 1.759 176.369 174.600 0.016 0.000 1.006 42 S CA 0.863 59.075 58.200 0.020 0.000 0.934 42 S CB 0.011 63.226 63.200 0.025 0.000 0.778 42 S HN 0.197 nan 8.310 nan 0.000 0.517 43 S N 0.166 115.871 115.700 0.008 0.000 2.559 43 S HA 0.320 4.792 4.470 0.003 0.000 0.226 43 S C 1.262 175.803 174.600 -0.098 0.000 1.000 43 S CA -0.214 57.983 58.200 -0.005 0.000 0.948 43 S CB -0.072 63.165 63.200 0.061 0.000 0.870 43 S HN 0.295 nan 8.310 nan 0.000 0.497 44 L N 2.472 123.651 121.223 -0.073 0.000 2.027 44 L HA 0.145 4.487 4.340 0.003 0.000 0.206 44 L C 2.165 178.983 176.870 -0.087 0.000 1.074 44 L CA 1.870 56.652 54.840 -0.097 0.000 0.745 44 L CB -0.661 41.371 42.059 -0.045 0.000 0.898 44 L HN 0.175 nan 8.230 nan 0.000 0.433 45 K N -0.780 119.595 120.400 -0.042 0.000 2.063 45 K HA -0.268 4.053 4.320 0.003 0.000 0.208 45 K C 2.129 178.715 176.600 -0.023 0.000 1.048 45 K CA 1.917 58.192 56.287 -0.020 0.000 0.928 45 K CB -0.316 32.181 32.500 -0.004 0.000 0.713 45 K HN 0.545 nan 8.250 nan 0.000 0.442 46 Q N 0.795 120.575 119.800 -0.034 0.000 2.046 46 Q HA -0.151 4.190 4.340 0.003 0.000 0.200 46 Q C 2.161 178.133 176.000 -0.046 0.000 0.975 46 Q CA 1.474 57.273 55.803 -0.006 0.000 0.836 46 Q CB -0.153 28.617 28.738 0.053 0.000 0.896 46 Q HN 0.326 nan 8.270 nan 0.000 0.428 47 A N 1.045 123.718 122.820 -0.245 0.000 1.917 47 A HA -0.186 4.136 4.320 0.003 0.000 0.219 47 A C 2.063 179.593 177.584 -0.090 0.000 1.182 47 A CA 1.476 53.313 52.037 -0.333 0.000 0.633 47 A CB -0.778 17.853 19.000 -0.614 0.000 0.819 47 A HN 0.485 nan 8.150 nan 0.000 0.448 48 L N -1.174 120.022 121.223 -0.045 0.000 2.217 48 L HA -0.114 4.228 4.340 0.003 0.000 0.211 48 L C 3.048 179.989 176.870 0.119 0.000 1.107 48 L CA 0.729 55.615 54.840 0.076 0.000 0.783 48 L CB -0.577 41.550 42.059 0.114 0.000 0.919 48 L HN 0.456 nan 8.230 nan 0.000 0.442 49 A N -0.023 122.825 122.820 0.047 0.000 1.877 49 A HA -0.193 4.129 4.320 0.003 0.000 0.216 49 A C 2.526 180.136 177.584 0.043 0.000 1.186 49 A CA 2.088 54.144 52.037 0.032 0.000 0.620 49 A CB -0.634 18.380 19.000 0.023 0.000 0.822 49 A HN 0.372 nan 8.150 nan 0.000 0.443 50 S N -0.347 115.385 115.700 0.054 0.000 2.359 50 S HA -0.184 4.287 4.470 0.003 0.000 0.224 50 S C 1.846 176.465 174.600 0.032 0.000 1.035 50 S CA 1.594 59.828 58.200 0.058 0.000 1.018 50 S CB -0.498 62.760 63.200 0.097 0.000 0.876 50 S HN 0.421 nan 8.310 nan 0.000 0.448 51 L N 1.881 123.124 121.223 0.033 0.000 2.083 51 L HA 0.012 4.354 4.340 0.003 0.000 0.209 51 L C 2.381 179.305 176.870 0.091 0.000 1.083 51 L CA 1.551 56.375 54.840 -0.028 0.000 0.752 51 L CB -0.434 41.565 42.059 -0.100 0.000 0.899 51 L HN 0.169 nan 8.230 nan 0.000 0.433 52 R N -1.142 119.447 120.500 0.149 0.000 2.193 52 R HA -0.167 4.174 4.340 0.003 0.000 0.229 52 R C 1.999 178.277 176.300 -0.036 0.000 1.110 52 R CA 0.943 57.021 56.100 -0.036 0.000 0.988 52 R CB -0.055 30.146 30.300 -0.164 0.000 0.871 52 R HN 0.470 nan 8.270 nan 0.000 0.458 53 Q N -0.019 119.774 119.800 -0.013 0.000 2.234 53 Q HA -0.096 4.246 4.340 0.003 0.000 0.206 53 Q C 1.053 176.996 176.000 -0.095 0.000 0.980 53 Q CA 1.732 57.549 55.803 0.023 0.000 0.869 53 Q CB 0.156 28.914 28.738 0.034 0.000 0.912 53 Q HN 0.395 nan 8.270 nan 0.000 0.436 54 S N -1.831 113.638 115.700 -0.386 0.000 2.668 54 S HA 0.577 5.049 4.470 0.003 0.000 0.244 54 S C 1.071 175.087 174.600 -0.973 0.000 1.140 54 S CA 0.098 57.640 58.200 -1.096 0.000 1.134 54 S CB 0.858 63.679 63.200 -0.633 0.000 0.954 54 S HN 0.237 nan 8.310 nan 0.000 0.490 55 A N 1.707 124.261 122.820 -0.442 0.000 1.978 55 A HA -0.030 4.291 4.320 0.003 0.000 0.220 55 A C 1.734 179.313 177.584 -0.007 0.000 1.170 55 A CA 1.430 53.441 52.037 -0.044 0.000 0.636 55 A CB -1.202 17.753 19.000 -0.076 0.000 0.810 55 A HN 1.039 nan 8.150 nan 0.000 0.448 56 W N -0.264 121.080 121.300 0.074 0.000 2.425 56 W HA -0.031 4.631 4.660 0.003 0.000 0.277 56 W C 1.073 177.648 176.519 0.093 0.000 1.231 56 W CA 0.933 58.319 57.345 0.069 0.000 1.248 56 W CB -0.606 28.882 29.460 0.046 0.000 1.117 56 W HN 0.317 nan 8.180 nan 0.000 0.568 57 N N 0.595 119.024 118.700 -0.451 0.000 2.336 57 N HA -0.013 4.728 4.740 0.003 0.000 0.189 57 N C -0.625 174.909 175.510 0.041 0.000 1.113 57 N CA 0.062 53.027 53.050 -0.142 0.000 0.858 57 N CB 0.105 38.461 38.487 -0.219 0.000 0.970 57 N HN -0.027 nan 8.380 nan 0.000 0.471 58 V N 1.975 121.863 119.914 -0.043 0.000 2.322 58 V HA 0.130 4.251 4.120 0.003 0.000 0.258 58 V C 1.324 177.434 176.094 0.026 0.000 1.074 58 V CA -0.144 62.125 62.300 -0.051 0.000 0.909 58 V CB 0.796 32.434 31.823 -0.308 0.000 1.090 58 V HN 0.242 nan 8.190 nan 0.000 0.486 59 K N 3.614 124.057 120.400 0.072 0.000 2.276 59 K HA 0.206 4.528 4.320 0.003 0.000 0.198 59 K C 0.369 176.985 176.600 0.025 0.000 1.052 59 K CA 0.569 56.886 56.287 0.050 0.000 0.984 59 K CB 0.592 33.124 32.500 0.054 0.000 0.836 59 K HN 0.709 nan 8.250 nan 0.000 0.490 60 E N 1.014 121.233 120.200 0.032 0.000 2.256 60 E HA 0.263 4.615 4.350 0.003 0.000 0.268 60 E C -1.826 174.771 176.600 -0.006 0.000 0.877 60 E CA -0.847 55.554 56.400 0.003 0.000 0.757 60 E CB 2.258 31.958 29.700 0.001 0.000 1.183 60 E HN -0.020 nan 8.360 nan 0.000 0.418 61 L N 2.488 123.674 121.223 -0.062 0.000 2.356 61 L HA 0.456 4.798 4.340 0.003 0.000 0.277 61 L C -1.460 175.369 176.870 -0.068 0.000 0.996 61 L CA -0.455 54.327 54.840 -0.096 0.000 0.822 61 L CB 1.629 43.552 42.059 -0.227 0.000 1.256 61 L HN 0.414 nan 8.230 nan 0.000 0.413 62 D N 4.646 125.017 120.400 -0.048 0.000 2.440 62 D HA 0.346 4.988 4.640 0.003 0.000 0.239 62 D C -0.175 176.098 176.300 -0.044 0.000 1.084 62 D CA -0.110 53.863 54.000 -0.044 0.000 0.843 62 D CB 0.953 41.731 40.800 -0.037 0.000 1.097 62 D HN 0.633 nan 8.370 nan 0.000 0.531 63 L N 2.495 123.689 121.223 -0.047 0.000 2.910 63 L HA 0.185 4.526 4.340 0.003 0.000 0.252 63 L C 0.736 177.586 176.870 -0.034 0.000 1.195 63 L CA -0.405 54.410 54.840 -0.042 0.000 1.003 63 L CB 0.031 42.062 42.059 -0.048 0.000 1.328 63 L HN 0.280 nan 8.230 nan 0.000 0.540 64 S N -0.379 115.299 115.700 -0.037 0.000 2.579 64 S HA 0.421 4.892 4.470 0.003 0.000 0.275 64 S C 1.353 175.935 174.600 -0.030 0.000 1.345 64 S CA 0.333 58.510 58.200 -0.038 0.000 1.031 64 S CB 1.388 64.560 63.200 -0.048 0.000 0.892 64 S HN 0.516 nan 8.310 nan 0.000 0.529 65 G N 1.555 110.337 108.800 -0.030 0.000 2.199 65 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 65 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 65 G C 0.091 174.984 174.900 -0.012 0.000 0.982 65 G CA 0.055 45.141 45.100 -0.023 0.000 0.632 65 G HN 0.740 nan 8.290 nan 0.000 0.529 66 N N 0.869 119.563 118.700 -0.009 0.000 2.413 66 N HA 0.456 5.197 4.740 0.003 0.000 0.266 66 N C -2.119 173.397 175.510 0.011 0.000 1.238 66 N CA -0.816 52.236 53.050 0.002 0.000 0.972 66 N CB 1.231 39.718 38.487 0.001 0.000 1.210 66 N HN 0.084 nan 8.380 nan 0.000 0.547 67 P HA 0.212 nan 4.420 nan 0.000 0.249 67 P C -0.158 177.171 177.300 0.048 0.000 1.583 67 P CA 0.058 63.180 63.100 0.036 0.000 0.988 67 P CB 0.042 31.761 31.700 0.033 0.000 1.530 68 L N 0.978 122.226 121.223 0.041 0.000 2.499 68 L HA 0.045 4.386 4.340 0.003 0.000 0.273 68 L C 1.738 178.666 176.870 0.097 0.000 1.195 68 L CA 0.244 55.115 54.840 0.052 0.000 0.882 68 L CB 0.308 42.384 42.059 0.027 0.000 1.133 68 L HN 0.079 nan 8.230 nan 0.000 0.483 69 S N 1.756 117.539 115.700 0.137 0.000 2.524 69 S HA 0.138 4.610 4.470 0.003 0.000 0.215 69 S C 0.202 174.950 174.600 0.247 0.000 0.986 69 S CA -0.415 57.945 58.200 0.267 0.000 0.911 69 S CB 0.307 63.687 63.200 0.300 0.000 0.805 69 S HN 0.759 nan 8.310 nan 0.000 0.501 70 Q N -0.405 119.459 119.800 0.107 0.000 2.594 70 Q HA 0.682 5.023 4.340 0.003 0.000 0.278 70 Q C -1.730 174.275 176.000 0.007 0.000 0.961 70 Q CA -0.972 54.839 55.803 0.014 0.000 0.844 70 Q CB 1.144 29.867 28.738 -0.024 0.000 1.475 70 Q HN 0.313 nan 8.270 nan 0.000 0.389 71 I N 1.181 121.743 120.570 -0.014 0.000 2.775 71 I HA 0.535 4.707 4.170 0.003 0.000 0.295 71 I C -1.440 174.670 176.117 -0.011 0.000 1.287 71 I CA -0.388 60.908 61.300 -0.006 0.000 1.029 71 I CB 2.457 40.456 38.000 -0.003 0.000 1.282 71 I HN 0.920 nan 8.210 nan 0.000 0.426 72 S N 5.219 120.918 115.700 -0.001 0.000 2.549 72 S HA 0.682 5.153 4.470 0.003 0.000 0.297 72 S C 0.928 175.534 174.600 0.011 0.000 1.115 72 S CA -0.019 58.180 58.200 -0.002 0.000 1.059 72 S CB 1.889 65.087 63.200 -0.003 0.000 1.046 72 S HN 0.898 nan 8.310 nan 0.000 0.506 73 A N 2.598 125.423 122.820 0.009 0.000 1.948 73 A HA 0.057 4.379 4.320 0.003 0.000 0.220 73 A C 2.357 179.954 177.584 0.022 0.000 1.177 73 A CA 2.081 54.130 52.037 0.019 0.000 0.636 73 A CB -1.654 17.353 19.000 0.012 0.000 0.815 73 A HN 1.485 nan 8.150 nan 0.000 0.449 74 A N 0.186 123.012 122.820 0.010 0.000 1.940 74 A HA -0.217 4.105 4.320 0.003 0.000 0.219 74 A C 1.704 179.292 177.584 0.006 0.000 1.176 74 A CA 1.928 53.966 52.037 0.002 0.000 0.631 74 A CB -0.629 18.369 19.000 -0.003 0.000 0.814 74 A HN 0.503 nan 8.150 nan 0.000 0.446 75 D N -0.017 120.397 120.400 0.023 0.000 2.149 75 D HA -0.112 4.530 4.640 0.003 0.000 0.198 75 D C 1.606 177.972 176.300 0.109 0.000 0.990 75 D CA 1.136 55.164 54.000 0.047 0.000 0.839 75 D CB -0.255 40.574 40.800 0.048 0.000 0.948 75 D HN 0.506 nan 8.370 nan 0.000 0.460 76 L N 0.019 121.316 121.223 0.124 0.000 2.585 76 L HA 0.261 4.603 4.340 0.003 0.000 0.226 76 L C 2.264 179.238 176.870 0.172 0.000 1.113 76 L CA 0.000 54.995 54.840 0.259 0.000 0.876 76 L CB -0.024 42.135 42.059 0.168 0.000 1.072 76 L HN -0.103 nan 8.230 nan 0.000 0.468 77 A N 1.724 124.566 122.820 0.036 0.000 1.917 77 A HA -0.132 4.190 4.320 0.003 0.000 0.219 77 A C -0.029 177.503 177.584 -0.087 0.000 1.182 77 A CA 1.699 53.728 52.037 -0.012 0.000 0.633 77 A CB -1.663 17.321 19.000 -0.028 0.000 0.819 77 A HN 0.305 nan 8.150 nan 0.000 0.448 78 P HA -0.019 nan 4.420 nan 0.000 0.237 78 P C -0.364 176.659 177.300 -0.462 0.000 1.178 78 P CA 0.438 63.299 63.100 -0.399 0.000 0.766 78 P CB -0.198 31.154 31.700 -0.580 0.000 0.876 79 F N 1.427 121.362 119.950 -0.024 0.000 2.467 79 F HA 0.167 4.695 4.527 0.003 0.000 0.349 79 F C 1.761 177.557 175.800 -0.007 0.000 1.182 79 F CA -0.230 57.750 58.000 -0.034 0.000 1.279 79 F CB -0.324 38.636 39.000 -0.067 0.000 1.626 79 F HN -0.161 nan 8.300 nan 0.000 0.596 80 T N -2.847 111.775 114.554 0.114 0.000 3.118 80 T HA -0.033 4.319 4.350 0.003 0.000 0.260 80 T C 1.498 176.255 174.700 0.096 0.000 1.139 80 T CA 0.596 62.747 62.100 0.085 0.000 1.085 80 T CB -0.002 68.901 68.868 0.058 0.000 0.934 80 T HN 0.103 nan 8.240 nan 0.000 0.518 81 K N 0.558 121.030 120.400 0.120 0.000 2.358 81 K HA 0.356 4.678 4.320 0.003 0.000 0.200 81 K C 0.254 176.905 176.600 0.085 0.000 1.030 81 K CA -0.377 55.971 56.287 0.102 0.000 1.097 81 K CB 0.038 32.609 32.500 0.118 0.000 0.862 81 K HN 0.365 nan 8.250 nan 0.000 0.534 82 L N 2.207 123.486 121.223 0.092 0.000 2.500 82 L HA -0.002 4.340 4.340 0.003 0.000 0.272 82 L C 0.833 177.727 176.870 0.041 0.000 1.149 82 L CA 0.897 55.769 54.840 0.053 0.000 0.897 82 L CB 0.338 42.431 42.059 0.055 0.000 1.178 82 L HN 0.130 nan 8.230 nan 0.000 0.473 83 E N 4.413 124.631 120.200 0.029 0.000 2.372 83 E HA 0.204 4.556 4.350 0.003 0.000 0.201 83 E C -0.446 176.166 176.600 0.020 0.000 0.938 83 E CA -0.001 56.416 56.400 0.028 0.000 0.944 83 E CB 0.707 30.425 29.700 0.029 0.000 0.937 83 E HN 0.574 nan 8.360 nan 0.000 0.495 84 L N 1.511 122.740 121.223 0.009 0.000 2.436 84 L HA 0.473 4.815 4.340 0.003 0.000 0.268 84 L C -1.956 174.906 176.870 -0.013 0.000 0.974 84 L CA -1.024 53.818 54.840 0.004 0.000 0.826 84 L CB 1.829 43.890 42.059 0.002 0.000 1.291 84 L HN -0.050 nan 8.230 nan 0.000 0.406 85 L N 5.083 126.300 121.223 -0.010 0.000 2.409 85 L HA 0.571 4.912 4.340 0.003 0.000 0.272 85 L C -1.366 175.492 176.870 -0.021 0.000 0.980 85 L CA -0.122 54.702 54.840 -0.026 0.000 0.826 85 L CB 1.758 43.804 42.059 -0.021 0.000 1.268 85 L HN 0.608 nan 8.230 nan 0.000 0.407 86 N N 5.254 123.933 118.700 -0.035 0.000 2.511 86 N HA 0.377 5.118 4.740 0.003 0.000 0.249 86 N C -0.365 175.122 175.510 -0.038 0.000 0.971 86 N CA -0.246 52.782 53.050 -0.037 0.000 0.938 86 N CB 1.107 39.565 38.487 -0.048 0.000 1.131 86 N HN 0.791 nan 8.380 nan 0.000 0.505 87 L N 1.461 122.666 121.223 -0.030 0.000 2.857 87 L HA 0.194 4.535 4.340 0.003 0.000 0.249 87 L C 0.940 177.789 176.870 -0.036 0.000 1.172 87 L CA -0.239 54.584 54.840 -0.029 0.000 0.980 87 L CB -0.059 41.989 42.059 -0.018 0.000 1.299 87 L HN 0.410 nan 8.230 nan 0.000 0.535 88 S N -1.049 114.624 115.700 -0.046 0.000 2.573 88 S HA 0.108 4.579 4.470 0.003 0.000 0.277 88 S C 0.953 175.516 174.600 -0.062 0.000 1.346 88 S CA -0.056 58.109 58.200 -0.058 0.000 1.034 88 S CB 1.123 64.279 63.200 -0.073 0.000 0.879 88 S HN 0.289 nan 8.310 nan 0.000 0.528 89 S N 1.428 117.082 115.700 -0.078 0.000 3.641 89 S HA -0.148 4.323 4.470 0.003 0.000 0.346 89 S C 0.340 174.902 174.600 -0.063 0.000 1.074 89 S CA 0.803 58.956 58.200 -0.079 0.000 1.026 89 S CB -2.183 60.981 63.200 -0.061 0.000 0.908 89 S HN 0.842 nan 8.310 nan 0.000 0.479 90 N N 0.063 118.724 118.700 -0.065 0.000 2.786 90 N HA 0.570 5.311 4.740 0.003 0.000 0.315 90 N C 0.859 176.344 175.510 -0.041 0.000 1.359 90 N CA 0.273 53.305 53.050 -0.030 0.000 0.846 90 N CB 0.647 39.130 38.487 -0.007 0.000 1.117 90 N HN 0.371 nan 8.380 nan 0.000 0.541 91 V N -0.999 118.942 119.914 0.044 0.000 2.872 91 V HA 0.403 4.525 4.120 0.003 0.000 0.367 91 V C 0.011 176.281 176.094 0.294 0.000 1.343 91 V CA -0.454 61.940 62.300 0.157 0.000 1.219 91 V CB -0.448 31.516 31.823 0.235 0.000 1.308 91 V HN 0.290 nan 8.190 nan 0.000 0.610 92 L N 2.433 123.765 121.223 0.182 0.000 2.485 92 L HA 0.432 4.774 4.340 0.003 0.000 0.275 92 L C 0.193 177.274 176.870 0.352 0.000 1.207 92 L CA 0.252 55.224 54.840 0.219 0.000 0.855 92 L CB -0.052 42.051 42.059 0.073 0.000 1.114 92 L HN 0.677 nan 8.230 nan 0.000 0.485 93 Y N -0.582 119.789 120.300 0.118 0.000 2.677 93 Y HA 0.583 5.134 4.550 0.003 0.000 0.334 93 Y C 0.370 176.315 175.900 0.075 0.000 1.154 93 Y CA -1.205 56.972 58.100 0.129 0.000 1.070 93 Y CB 0.860 39.389 38.460 0.115 0.000 1.294 93 Y HN 0.708 nan 8.280 nan 0.000 0.475 94 E N -0.442 119.804 120.200 0.077 0.000 3.289 94 E HA -0.247 4.104 4.350 0.003 0.000 0.386 94 E C -0.773 175.790 176.600 -0.063 0.000 1.526 94 E CA 1.809 58.192 56.400 -0.029 0.000 1.519 94 E CB -1.404 28.213 29.700 -0.138 0.000 1.657 94 E HN 0.763 nan 8.360 nan 0.000 0.479 95 T N 1.083 115.570 114.554 -0.112 0.000 2.767 95 T HA 0.479 4.831 4.350 0.003 0.000 0.288 95 T C -0.601 174.051 174.700 -0.081 0.000 0.963 95 T CA -0.492 61.567 62.100 -0.069 0.000 1.019 95 T CB 0.744 69.580 68.868 -0.053 0.000 0.923 95 T HN 0.276 nan 8.240 nan 0.000 0.468 96 L N 4.364 125.561 121.223 -0.043 0.000 2.301 96 L HA 0.489 4.831 4.340 0.003 0.000 0.278 96 L C -0.764 176.096 176.870 -0.018 0.000 1.022 96 L CA -0.472 54.348 54.840 -0.033 0.000 0.854 96 L CB 0.773 42.822 42.059 -0.016 0.000 1.226 96 L HN 0.443 nan 8.230 nan 0.000 0.429 97 D N 5.293 125.681 120.400 -0.020 0.000 2.460 97 D HA 0.292 4.934 4.640 0.003 0.000 0.232 97 D C -0.162 176.136 176.300 -0.003 0.000 1.079 97 D CA -0.100 53.895 54.000 -0.010 0.000 0.864 97 D CB 0.824 41.616 40.800 -0.013 0.000 1.048 97 D HN 0.636 nan 8.370 nan 0.000 0.523 98 L N 3.364 124.589 121.223 0.004 0.000 3.202 98 L HA 0.257 4.598 4.340 0.003 0.000 0.278 98 L C 1.697 178.575 176.870 0.013 0.000 1.268 98 L CA -0.222 54.624 54.840 0.010 0.000 1.034 98 L CB 0.509 42.576 42.059 0.013 0.000 1.407 98 L HN 0.379 nan 8.230 nan 0.000 0.581 99 E N 1.167 121.374 120.200 0.010 0.000 2.204 99 E HA -0.203 4.148 4.350 0.003 0.000 0.195 99 E C 1.909 178.517 176.600 0.013 0.000 0.990 99 E CA 1.576 57.983 56.400 0.012 0.000 0.821 99 E CB 0.324 30.030 29.700 0.009 0.000 0.750 99 E HN 0.511 nan 8.360 nan 0.000 0.477 100 S N -0.251 115.457 115.700 0.013 0.000 2.593 100 S HA 0.087 4.558 4.470 0.003 0.000 0.217 100 S C 0.826 175.437 174.600 0.019 0.000 0.966 100 S CA -0.283 57.925 58.200 0.013 0.000 0.914 100 S CB -0.088 63.117 63.200 0.010 0.000 0.776 100 S HN 0.156 nan 8.310 nan 0.000 0.523 101 L N 2.835 124.072 121.223 0.024 0.000 2.404 101 L HA 0.294 4.636 4.340 0.003 0.000 0.277 101 L C 1.564 178.452 176.870 0.030 0.000 1.184 101 L CA -0.371 54.489 54.840 0.032 0.000 1.013 101 L CB 0.463 42.544 42.059 0.037 0.000 1.318 101 L HN 0.299 nan 8.230 nan 0.000 0.435 102 S N 1.116 116.833 115.700 0.029 0.000 2.447 102 S HA -0.108 4.363 4.470 0.003 0.000 0.233 102 S C 1.603 176.221 174.600 0.029 0.000 1.006 102 S CA 1.589 59.804 58.200 0.026 0.000 0.957 102 S CB 0.118 63.331 63.200 0.023 0.000 0.773 102 S HN 0.705 nan 8.310 nan 0.000 0.507 103 T N 1.430 116.006 114.554 0.035 0.000 3.037 103 T HA 0.297 4.648 4.350 0.003 0.000 0.251 103 T C 0.196 174.918 174.700 0.036 0.000 1.079 103 T CA -0.331 61.792 62.100 0.038 0.000 1.067 103 T CB -0.078 68.818 68.868 0.047 0.000 0.948 103 T HN 0.213 nan 8.240 nan 0.000 0.496 104 L N 2.736 123.980 121.223 0.035 0.000 2.601 104 L HA 0.077 4.419 4.340 0.003 0.000 0.277 104 L C 1.135 178.022 176.870 0.029 0.000 1.219 104 L CA 0.767 55.625 54.840 0.031 0.000 0.915 104 L CB 0.358 42.435 42.059 0.029 0.000 1.160 104 L HN 0.026 nan 8.230 nan 0.000 0.494 105 R N 1.501 122.018 120.500 0.029 0.000 2.257 105 R HA 0.243 4.585 4.340 0.003 0.000 0.195 105 R C -0.216 176.103 176.300 0.033 0.000 0.921 105 R CA 0.266 56.384 56.100 0.029 0.000 1.069 105 R CB 0.421 30.738 30.300 0.029 0.000 1.115 105 R HN 0.602 nan 8.270 nan 0.000 0.571 106 T N 1.491 116.066 114.554 0.035 0.000 2.879 106 T HA 0.460 4.811 4.350 0.003 0.000 0.290 106 T C -1.642 173.086 174.700 0.047 0.000 0.993 106 T CA -0.508 61.621 62.100 0.048 0.000 0.975 106 T CB 2.115 71.013 68.868 0.050 0.000 0.981 106 T HN -0.112 nan 8.240 nan 0.000 0.439 107 L N 3.260 124.521 121.223 0.062 0.000 2.409 107 L HA 0.706 5.048 4.340 0.003 0.000 0.272 107 L C -1.537 175.386 176.870 0.088 0.000 0.980 107 L CA -0.409 54.464 54.840 0.055 0.000 0.826 107 L CB 1.813 43.898 42.059 0.043 0.000 1.268 107 L HN 0.496 nan 8.230 nan 0.000 0.407 108 D N 4.902 125.339 120.400 0.062 0.000 2.471 108 D HA 0.360 5.002 4.640 0.003 0.000 0.245 108 D C -0.239 176.074 176.300 0.022 0.000 1.116 108 D CA -0.260 53.779 54.000 0.065 0.000 0.853 108 D CB 1.235 42.029 40.800 -0.011 0.000 1.123 108 D HN 0.649 nan 8.370 nan 0.000 0.540 109 L N 1.148 122.392 121.223 0.035 0.000 3.202 109 L HA 0.544 4.886 4.340 0.003 0.000 0.278 109 L C -0.040 176.826 176.870 -0.007 0.000 1.268 109 L CA -0.878 53.965 54.840 0.005 0.000 1.034 109 L CB -0.126 41.940 42.059 0.010 0.000 1.407 109 L HN -0.062 nan 8.230 nan 0.000 0.581 110 N N 2.799 121.497 118.700 -0.004 0.000 2.293 110 N HA -0.071 4.670 4.740 0.003 0.000 0.253 110 N C 0.001 175.474 175.510 -0.060 0.000 1.248 110 N CA 0.743 53.781 53.050 -0.021 0.000 0.845 110 N CB -0.136 38.323 38.487 -0.046 0.000 1.073 110 N HN 0.402 nan 8.380 nan 0.000 0.464 111 N N 0.790 119.446 118.700 -0.073 0.000 2.699 111 N HA -0.187 4.554 4.740 0.003 0.000 0.257 111 N C -0.949 174.430 175.510 -0.218 0.000 1.077 111 N CA 0.587 53.559 53.050 -0.129 0.000 0.702 111 N CB -0.891 37.534 38.487 -0.105 0.000 0.886 111 N HN 0.631 nan 8.380 nan 0.000 0.549 112 N N -0.478 118.068 118.700 -0.256 0.000 3.439 112 N HA 0.395 5.137 4.740 0.003 0.000 0.343 112 N C -0.281 174.943 175.510 -0.477 0.000 1.597 112 N CA -0.267 52.552 53.050 -0.384 0.000 0.733 112 N CB 0.409 38.812 38.487 -0.141 0.000 1.973 112 N HN 0.106 nan 8.380 nan 0.000 0.646 113 Y N 0.219 120.564 120.300 0.075 0.000 2.706 113 Y HA 0.348 4.900 4.550 0.003 0.000 0.255 113 Y C 0.166 176.122 175.900 0.093 0.000 1.163 113 Y CA -0.329 57.823 58.100 0.085 0.000 1.174 113 Y CB 0.245 38.767 38.460 0.104 0.000 1.200 113 Y HN 0.034 nan 8.280 nan 0.000 0.544 114 V N 1.790 121.796 119.914 0.154 0.000 2.694 114 V HA -0.106 4.015 4.120 0.003 0.000 0.306 114 V C 0.865 177.020 176.094 0.101 0.000 1.054 114 V CA 0.881 63.245 62.300 0.106 0.000 1.161 114 V CB 1.247 33.102 31.823 0.053 0.000 0.916 114 V HN 0.506 nan 8.190 nan 0.000 0.490 115 Q N 2.373 122.223 119.800 0.082 0.000 2.390 115 Q HA 0.221 4.562 4.340 0.003 0.000 0.216 115 Q C -0.059 175.968 176.000 0.045 0.000 0.916 115 Q CA 0.470 56.314 55.803 0.069 0.000 0.911 115 Q CB 0.762 29.542 28.738 0.069 0.000 1.035 115 Q HN 0.798 nan 8.270 nan 0.000 0.541 116 E N 0.874 121.092 120.200 0.029 0.000 2.256 116 E HA 0.458 4.809 4.350 0.003 0.000 0.268 116 E C -1.734 174.873 176.600 0.012 0.000 0.877 116 E CA -0.600 55.812 56.400 0.019 0.000 0.757 116 E CB 2.542 32.249 29.700 0.012 0.000 1.183 116 E HN -0.095 nan 8.360 nan 0.000 0.418 117 L N 3.421 124.653 121.223 0.016 0.000 2.385 117 L HA 0.526 4.867 4.340 0.003 0.000 0.273 117 L C -2.100 174.778 176.870 0.013 0.000 0.990 117 L CA -0.658 54.191 54.840 0.015 0.000 0.821 117 L CB 1.295 43.369 42.059 0.024 0.000 1.279 117 L HN 0.442 nan 8.230 nan 0.000 0.412 118 L N 6.173 127.402 121.223 0.010 0.000 2.410 118 L HA 0.864 5.206 4.340 0.003 0.000 0.270 118 L C -0.417 176.460 176.870 0.012 0.000 0.983 118 L CA -0.568 54.278 54.840 0.010 0.000 0.822 118 L CB 1.966 44.028 42.059 0.006 0.000 1.285 118 L HN 0.522 nan 8.230 nan 0.000 0.409 119 V N -1.065 118.858 119.914 0.015 0.000 3.141 119 V HA 1.060 5.182 4.120 0.003 0.000 0.312 119 V C 0.156 176.260 176.094 0.016 0.000 1.157 119 V CA -0.378 61.932 62.300 0.017 0.000 1.041 119 V CB 1.486 33.322 31.823 0.021 0.000 1.071 119 V HN 0.719 nan 8.190 nan 0.000 0.441 120 G N -0.220 108.591 108.800 0.018 0.000 2.532 120 G HA2 0.636 4.598 3.960 0.003 0.000 0.291 120 G HA3 0.636 4.598 3.960 0.003 0.000 0.291 120 G C -2.047 172.863 174.900 0.018 0.000 1.349 120 G CA -0.951 44.160 45.100 0.018 0.000 1.038 120 G HN 0.663 nan 8.290 nan 0.000 0.518 121 P HA 0.126 nan 4.420 nan 0.000 0.236 121 P C 1.197 178.508 177.300 0.019 0.000 1.177 121 P CA 0.626 63.736 63.100 0.017 0.000 0.773 121 P CB 0.673 32.382 31.700 0.016 0.000 0.878 122 S N -0.855 114.857 115.700 0.021 0.000 2.540 122 S HA 0.159 4.631 4.470 0.003 0.000 0.218 122 S C 0.782 175.396 174.600 0.024 0.000 0.977 122 S CA -0.233 57.980 58.200 0.023 0.000 0.918 122 S CB -0.222 62.993 63.200 0.025 0.000 0.806 122 S HN -0.005 nan 8.310 nan 0.000 0.496 123 I N 3.021 123.605 120.570 0.023 0.000 2.668 123 I HA 0.055 4.226 4.170 0.003 0.000 0.285 123 I C 1.132 177.264 176.117 0.024 0.000 1.168 123 I CA 0.863 62.177 61.300 0.025 0.000 1.424 123 I CB 0.081 38.096 38.000 0.024 0.000 1.377 123 I HN 0.332 nan 8.210 nan 0.000 0.560 124 E N 2.972 123.187 120.200 0.026 0.000 2.391 124 E HA 0.108 4.460 4.350 0.003 0.000 0.206 124 E C -0.209 176.407 176.600 0.027 0.000 0.851 124 E CA 0.377 56.793 56.400 0.027 0.000 1.059 124 E CB 0.667 30.384 29.700 0.028 0.000 1.065 124 E HN 0.571 nan 8.360 nan 0.000 0.512 125 T N 1.460 116.032 114.554 0.030 0.000 2.937 125 T HA 0.430 4.782 4.350 0.003 0.000 0.297 125 T C -1.515 173.192 174.700 0.013 0.000 0.991 125 T CA -0.524 61.590 62.100 0.023 0.000 0.990 125 T CB 1.740 70.632 68.868 0.040 0.000 0.991 125 T HN -0.101 nan 8.240 nan 0.000 0.440 126 L N 4.540 125.758 121.223 -0.007 0.000 2.377 126 L HA 0.444 4.785 4.340 0.003 0.000 0.270 126 L C -1.011 175.868 176.870 0.014 0.000 0.991 126 L CA -0.399 54.455 54.840 0.022 0.000 0.851 126 L CB 0.555 42.635 42.059 0.036 0.000 1.218 126 L HN 0.659 nan 8.230 nan 0.000 0.420 127 H N 5.156 124.290 119.070 0.106 0.000 2.597 127 H HA 0.678 5.235 4.556 0.003 0.000 0.303 127 H C -0.249 175.109 175.328 0.051 0.000 1.057 127 H CA 0.110 56.196 56.048 0.062 0.000 1.261 127 H CB 1.648 31.360 29.762 -0.083 0.000 1.397 127 H HN 0.685 nan 8.280 nan 0.000 0.461 128 A N 3.066 125.991 122.820 0.176 0.000 2.897 128 A HA 0.483 4.805 4.320 0.003 0.000 0.230 128 A C 0.564 178.208 177.584 0.099 0.000 0.896 128 A CA -0.182 51.920 52.037 0.108 0.000 1.114 128 A CB -0.004 19.046 19.000 0.084 0.000 1.230 128 A HN 0.647 nan 8.150 nan 0.000 0.481 129 A N 0.531 123.419 122.820 0.113 0.000 2.366 129 A HA 0.531 4.853 4.320 0.003 0.000 0.249 129 A C 0.682 178.294 177.584 0.046 0.000 1.084 129 A CA 0.052 52.144 52.037 0.092 0.000 0.794 129 A CB -0.135 18.927 19.000 0.104 0.000 1.034 129 A HN 0.992 nan 8.150 nan 0.000 0.491 130 N N 0.703 119.428 118.700 0.043 0.000 2.756 130 N HA -0.132 4.610 4.740 0.003 0.000 0.248 130 N C -0.353 175.161 175.510 0.005 0.000 1.062 130 N CA 1.232 54.294 53.050 0.021 0.000 0.696 130 N CB -1.446 37.038 38.487 -0.004 0.000 0.946 130 N HN 0.781 nan 8.380 nan 0.000 0.548 131 N N 0.041 118.763 118.700 0.036 0.000 3.255 131 N HA 0.338 5.079 4.740 0.003 0.000 0.359 131 N C 0.032 175.601 175.510 0.098 0.000 1.463 131 N CA -0.580 52.499 53.050 0.049 0.000 0.695 131 N CB 0.419 38.933 38.487 0.045 0.000 1.581 131 N HN 0.002 nan 8.380 nan 0.000 0.622 132 N N 0.373 119.145 118.700 0.121 0.000 2.328 132 N HA 0.357 5.099 4.740 0.003 0.000 0.247 132 N C -0.552 175.011 175.510 0.088 0.000 1.165 132 N CA -0.076 53.045 53.050 0.117 0.000 0.873 132 N CB 0.323 38.894 38.487 0.141 0.000 1.125 132 N HN 0.394 nan 8.380 nan 0.000 0.513 133 I N 1.043 121.659 120.570 0.076 0.000 2.533 133 I HA -0.049 4.123 4.170 0.003 0.000 0.284 133 I C 1.113 177.264 176.117 0.057 0.000 1.109 133 I CA 0.302 61.640 61.300 0.063 0.000 1.412 133 I CB 0.687 38.721 38.000 0.057 0.000 1.396 133 I HN 0.160 nan 8.210 nan 0.000 0.543 134 S N 5.850 121.580 115.700 0.049 0.000 2.632 134 S HA 0.338 4.809 4.470 0.003 0.000 0.237 134 S C 0.434 175.055 174.600 0.035 0.000 1.037 134 S CA -0.561 57.665 58.200 0.043 0.000 1.009 134 S CB 0.490 63.714 63.200 0.040 0.000 0.974 134 S HN 0.547 nan 8.310 nan 0.000 0.544 135 R N 0.985 121.504 120.500 0.032 0.000 2.548 135 R HA 0.656 4.997 4.340 0.003 0.000 0.280 135 R C -1.842 174.473 176.300 0.025 0.000 1.061 135 R CA -0.364 55.751 56.100 0.026 0.000 0.915 135 R CB 2.027 32.339 30.300 0.021 0.000 1.210 135 R HN 0.144 nan 8.270 nan 0.000 0.442 136 V N 1.138 121.066 119.914 0.023 0.000 2.656 136 V HA 0.602 4.724 4.120 0.003 0.000 0.307 136 V C -0.302 175.803 176.094 0.018 0.000 1.051 136 V CA -0.735 61.578 62.300 0.022 0.000 0.893 136 V CB 2.371 34.208 31.823 0.024 0.000 0.999 136 V HN 0.787 nan 8.190 nan 0.000 0.426 137 S N 1.936 117.646 115.700 0.016 0.000 2.538 137 S HA 0.647 5.119 4.470 0.003 0.000 0.288 137 S C -0.894 173.715 174.600 0.014 0.000 1.108 137 S CA -0.552 57.656 58.200 0.014 0.000 0.971 137 S CB 1.647 64.854 63.200 0.012 0.000 1.041 137 S HN 0.801 nan 8.310 nan 0.000 0.483 138 c N 2.357 120.965 118.600 0.014 0.000 2.397 138 c HA 0.602 5.173 4.570 0.003 0.000 0.325 138 c C 0.794 174.892 174.090 0.013 0.000 1.201 138 c CA -1.007 55.331 56.329 0.015 0.000 1.377 138 c CB 0.716 43.236 42.510 0.015 0.000 2.038 138 c HN 0.892 nan 8.230 nan 0.000 0.457 139 S N 2.319 118.027 115.700 0.013 0.000 2.563 139 S HA 0.099 4.570 4.470 0.003 0.000 0.284 139 S C 0.649 175.256 174.600 0.012 0.000 1.331 139 S CA -0.189 58.018 58.200 0.012 0.000 1.047 139 S CB 0.283 63.491 63.200 0.012 0.000 0.859 139 S HN 0.869 nan 8.310 nan 0.000 0.514 140 R N 1.223 121.729 120.500 0.011 0.000 2.537 140 R HA 0.355 4.696 4.340 0.003 0.000 0.281 140 R C 0.376 176.683 176.300 0.012 0.000 0.988 140 R CA 0.008 56.115 56.100 0.011 0.000 1.077 140 R CB -0.248 30.057 30.300 0.009 0.000 0.932 140 R HN 0.598 nan 8.270 nan 0.000 0.409 141 G N 0.984 109.792 108.800 0.013 0.000 3.015 141 G HA2 0.247 4.208 3.960 0.003 0.000 0.281 141 G HA3 0.247 4.208 3.960 0.003 0.000 0.281 141 G C -0.323 174.585 174.900 0.014 0.000 1.386 141 G CA -0.578 44.530 45.100 0.014 0.000 0.959 141 G HN 0.568 nan 8.290 nan 0.000 0.522 142 Q N -1.063 118.745 119.800 0.014 0.000 2.288 142 Q HA 0.203 4.545 4.340 0.003 0.000 0.256 142 Q C 1.191 177.200 176.000 0.015 0.000 0.835 142 Q CA 0.289 56.101 55.803 0.014 0.000 0.958 142 Q CB 1.492 30.238 28.738 0.013 0.000 1.125 142 Q HN 0.569 nan 8.270 nan 0.000 0.513 143 G N 1.167 109.977 108.800 0.017 0.000 2.543 143 G HA2 0.371 4.332 3.960 0.003 0.000 0.290 143 G HA3 0.371 4.332 3.960 0.003 0.000 0.290 143 G C -0.326 174.587 174.900 0.020 0.000 1.310 143 G CA -0.414 44.698 45.100 0.019 0.000 1.025 143 G HN -0.085 nan 8.290 nan 0.000 0.502 144 K N -0.211 120.202 120.400 0.023 0.000 2.098 144 K HA 0.385 4.706 4.320 0.003 0.000 0.257 144 K C -0.288 176.327 176.600 0.024 0.000 0.999 144 K CA -0.123 56.179 56.287 0.025 0.000 0.924 144 K CB 1.134 33.652 32.500 0.029 0.000 1.028 144 K HN 0.267 nan 8.250 nan 0.000 0.466 145 K N 1.704 122.118 120.400 0.023 0.000 2.324 145 K HA 0.320 4.642 4.320 0.003 0.000 0.253 145 K C -0.990 175.619 176.600 0.015 0.000 0.932 145 K CA -0.891 55.407 56.287 0.018 0.000 0.799 145 K CB 1.554 34.062 32.500 0.012 0.000 1.154 145 K HN 0.464 nan 8.250 nan 0.000 0.425 146 N N 3.140 121.843 118.700 0.005 0.000 2.443 146 N HA 0.412 5.153 4.740 0.003 0.000 0.269 146 N C -0.958 174.490 175.510 -0.104 0.000 0.985 146 N CA -0.356 52.672 53.050 -0.036 0.000 0.921 146 N CB 1.514 39.992 38.487 -0.015 0.000 1.195 146 N HN 0.426 nan 8.380 nan 0.000 0.492 147 I N 2.768 123.228 120.570 -0.184 0.000 2.410 147 I HA 0.278 4.450 4.170 0.003 0.000 0.286 147 I C -1.032 174.950 176.117 -0.225 0.000 1.009 147 I CA -0.694 60.530 61.300 -0.126 0.000 1.111 147 I CB 1.022 38.988 38.000 -0.057 0.000 1.262 147 I HN 0.331 nan 8.210 nan 0.000 0.443 148 Y N 6.843 127.141 120.300 -0.004 0.000 2.478 148 Y HA 0.451 5.003 4.550 0.003 0.000 0.329 148 Y C 0.340 176.272 175.900 0.053 0.000 0.967 148 Y CA -0.461 57.670 58.100 0.053 0.000 1.255 148 Y CB 1.096 39.559 38.460 0.007 0.000 1.103 148 Y HN 0.458 nan 8.280 nan 0.000 0.497 149 L N 2.796 124.110 121.223 0.151 0.000 3.289 149 L HA 0.478 4.820 4.340 0.003 0.000 0.291 149 L C 0.757 177.687 176.870 0.100 0.000 1.279 149 L CA -0.469 54.436 54.840 0.108 0.000 1.025 149 L CB 0.261 42.359 42.059 0.064 0.000 1.413 149 L HN 0.661 nan 8.230 nan 0.000 0.593 150 A N 0.296 123.191 122.820 0.126 0.000 2.531 150 A HA 0.129 4.451 4.320 0.003 0.000 0.236 150 A C 0.912 178.546 177.584 0.083 0.000 1.062 150 A CA 0.375 52.473 52.037 0.101 0.000 0.760 150 A CB -0.073 18.995 19.000 0.115 0.000 0.995 150 A HN 0.611 nan 8.150 nan 0.000 0.501 151 N N 0.656 119.399 118.700 0.071 0.000 2.699 151 N HA -0.139 4.603 4.740 0.003 0.000 0.257 151 N C -0.497 175.055 175.510 0.070 0.000 1.077 151 N CA 1.198 54.286 53.050 0.063 0.000 0.702 151 N CB -1.257 37.259 38.487 0.048 0.000 0.886 151 N HN 0.816 nan 8.380 nan 0.000 0.549 152 N N 0.140 118.886 118.700 0.077 0.000 3.455 152 N HA 0.401 5.142 4.740 0.003 0.000 0.358 152 N C -0.276 175.285 175.510 0.084 0.000 1.580 152 N CA -0.476 52.620 53.050 0.078 0.000 0.692 152 N CB 0.452 38.982 38.487 0.072 0.000 1.978 152 N HN 0.065 nan 8.380 nan 0.000 0.651 153 K N 1.059 121.506 120.400 0.078 0.000 2.758 153 K HA 0.442 4.763 4.320 0.003 0.000 0.208 153 K C -0.261 176.382 176.600 0.072 0.000 1.091 153 K CA -0.194 56.140 56.287 0.078 0.000 1.059 153 K CB 0.077 32.618 32.500 0.068 0.000 0.801 153 K HN 0.450 nan 8.250 nan 0.000 0.470 154 I N 2.032 122.646 120.570 0.074 0.000 2.533 154 I HA -0.052 4.119 4.170 0.003 0.000 0.284 154 I C 1.524 177.688 176.117 0.077 0.000 1.109 154 I CA 0.396 61.735 61.300 0.065 0.000 1.412 154 I CB 0.994 39.027 38.000 0.056 0.000 1.396 154 I HN 0.182 nan 8.210 nan 0.000 0.543 155 T N 2.946 117.539 114.554 0.066 0.000 3.010 155 T HA 0.362 4.713 4.350 0.003 0.000 0.257 155 T C 0.156 174.895 174.700 0.066 0.000 1.020 155 T CA -0.306 61.840 62.100 0.077 0.000 0.938 155 T CB 0.229 69.134 68.868 0.061 0.000 1.049 155 T HN 0.598 nan 8.240 nan 0.000 0.522 156 M N -0.563 119.064 119.600 0.046 0.000 2.534 156 M HA 0.488 4.970 4.480 0.003 0.000 0.280 156 M C -0.385 175.927 176.300 0.020 0.000 1.217 156 M CA -0.934 54.385 55.300 0.031 0.000 0.893 156 M CB 1.490 34.106 32.600 0.026 0.000 1.730 156 M HN -0.215 nan 8.290 nan 0.000 0.483 157 L N 0.453 121.680 121.223 0.007 0.000 2.131 157 L HA -0.047 4.294 4.340 0.003 0.000 0.210 157 L C 2.207 179.084 176.870 0.012 0.000 1.092 157 L CA 1.577 56.421 54.840 0.007 0.000 0.759 157 L CB -0.566 41.493 42.059 -0.000 0.000 0.903 157 L HN 0.802 nan 8.230 nan 0.000 0.435 158 R N -0.224 120.283 120.500 0.010 0.000 2.339 158 R HA -0.092 4.250 4.340 0.003 0.000 0.199 158 R C 1.308 177.617 176.300 0.014 0.000 1.018 158 R CA 0.318 56.425 56.100 0.012 0.000 1.036 158 R CB -0.191 30.114 30.300 0.009 0.000 0.899 158 R HN 0.314 nan 8.270 nan 0.000 0.473 159 D N 0.407 120.817 120.400 0.018 0.000 2.218 159 D HA -0.093 4.549 4.640 0.003 0.000 0.204 159 D C 0.030 176.342 176.300 0.020 0.000 0.976 159 D CA 1.012 55.024 54.000 0.021 0.000 0.853 159 D CB 0.101 40.916 40.800 0.027 0.000 0.939 159 D HN 0.004 nan 8.370 nan 0.000 0.481 160 L N 2.194 123.428 121.223 0.018 0.000 2.305 160 L HA 0.160 4.501 4.340 0.003 0.000 0.281 160 L C 0.622 177.501 176.870 0.015 0.000 1.085 160 L CA -0.660 54.191 54.840 0.017 0.000 0.813 160 L CB 1.018 43.086 42.059 0.015 0.000 1.157 160 L HN -0.073 nan 8.230 nan 0.000 0.436 161 D N 1.815 122.224 120.400 0.015 0.000 2.414 161 D HA 0.018 4.660 4.640 0.003 0.000 0.251 161 D C 0.598 176.907 176.300 0.014 0.000 1.252 161 D CA -0.200 53.808 54.000 0.013 0.000 0.999 161 D CB 0.610 41.417 40.800 0.012 0.000 1.093 161 D HN 0.584 nan 8.370 nan 0.000 0.515 162 E N -0.504 119.704 120.200 0.013 0.000 2.150 162 E HA -0.040 4.312 4.350 0.003 0.000 0.193 162 E C 1.989 178.598 176.600 0.015 0.000 0.985 162 E CA 0.946 57.355 56.400 0.014 0.000 0.814 162 E CB -0.330 29.377 29.700 0.012 0.000 0.752 162 E HN 0.704 nan 8.360 nan 0.000 0.466 163 G N 0.854 109.662 108.800 0.013 0.000 2.440 163 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 163 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 163 G C 1.614 176.523 174.900 0.015 0.000 1.154 163 G CA 0.916 46.024 45.100 0.014 0.000 0.767 163 G HN 0.323 nan 8.290 nan 0.000 0.552 164 c N -0.083 118.525 118.600 0.015 0.000 2.449 164 c HA 0.186 4.757 4.570 0.003 0.000 0.283 164 c C 2.442 176.540 174.090 0.014 0.000 1.453 164 c CA 0.199 56.536 56.329 0.014 0.000 1.779 164 c CB -0.764 41.754 42.510 0.014 0.000 1.779 164 c HN 0.391 nan 8.230 nan 0.000 0.546 165 R N 0.175 120.687 120.500 0.019 0.000 2.468 165 R HA 0.138 4.480 4.340 0.003 0.000 0.280 165 R C -0.043 176.276 176.300 0.033 0.000 0.963 165 R CA 0.015 56.131 56.100 0.026 0.000 1.083 165 R CB 0.326 30.646 30.300 0.032 0.000 1.200 165 R HN 0.312 nan 8.270 nan 0.000 0.541 166 S N 0.730 116.445 115.700 0.026 0.000 2.451 166 S HA 0.311 4.782 4.470 0.003 0.000 0.301 166 S C 0.153 174.768 174.600 0.025 0.000 1.116 166 S CA -0.725 57.491 58.200 0.026 0.000 1.093 166 S CB 1.492 64.704 63.200 0.019 0.000 1.017 166 S HN 0.280 nan 8.310 nan 0.000 0.482 167 R N -0.143 120.375 120.500 0.030 0.000 3.641 167 R HA -0.131 4.210 4.340 0.003 0.000 0.286 167 R C -0.622 175.693 176.300 0.026 0.000 1.153 167 R CA 0.142 56.258 56.100 0.028 0.000 0.775 167 R CB -2.311 28.002 30.300 0.022 0.000 1.215 167 R HN 0.448 nan 8.270 nan 0.000 0.474 168 V N 1.062 120.991 119.914 0.026 0.000 2.637 168 V HA -0.056 4.065 4.120 0.003 0.000 0.296 168 V C 1.667 177.771 176.094 0.016 0.000 1.046 168 V CA 0.711 63.020 62.300 0.014 0.000 1.066 168 V CB 1.564 33.386 31.823 -0.002 0.000 0.968 168 V HN 0.336 nan 8.190 nan 0.000 0.483 169 Q N 3.826 123.643 119.800 0.028 0.000 2.387 169 Q HA 0.140 4.482 4.340 0.003 0.000 0.208 169 Q C -0.151 175.899 176.000 0.083 0.000 0.935 169 Q CA 0.155 55.987 55.803 0.049 0.000 0.891 169 Q CB 0.568 29.350 28.738 0.072 0.000 1.007 169 Q HN 0.775 nan 8.270 nan 0.000 0.548 170 Y N 0.703 120.957 120.300 -0.076 0.000 2.361 170 Y HA 0.519 5.071 4.550 0.003 0.000 0.337 170 Y C -1.859 173.906 175.900 -0.226 0.000 0.965 170 Y CA -1.322 56.706 58.100 -0.120 0.000 1.091 170 Y CB 1.688 40.042 38.460 -0.176 0.000 1.182 170 Y HN 0.131 nan 8.280 nan 0.000 0.450 171 L N 6.916 127.839 121.223 -0.500 0.000 2.406 171 L HA 0.445 4.787 4.340 0.003 0.000 0.270 171 L C -1.794 174.812 176.870 -0.439 0.000 0.982 171 L CA -0.387 54.247 54.840 -0.344 0.000 0.843 171 L CB 1.394 43.334 42.059 -0.200 0.000 1.225 171 L HN 0.712 nan 8.230 nan 0.000 0.412 172 D N 4.753 124.968 120.400 -0.308 0.000 2.427 172 D HA 0.359 5.000 4.640 0.003 0.000 0.226 172 D C -0.146 176.126 176.300 -0.046 0.000 1.076 172 D CA 0.030 53.929 54.000 -0.168 0.000 0.849 172 D CB 0.956 41.778 40.800 0.036 0.000 1.052 172 D HN 0.630 nan 8.370 nan 0.000 0.515 173 L N 3.751 124.949 121.223 -0.042 0.000 3.168 173 L HA 0.183 4.524 4.340 0.003 0.000 0.277 173 L C 0.833 177.720 176.870 0.028 0.000 1.245 173 L CA -0.538 54.303 54.840 0.003 0.000 1.035 173 L CB -0.025 42.030 42.059 -0.008 0.000 1.399 173 L HN 0.297 nan 8.230 nan 0.000 0.580 174 K N 0.417 120.841 120.400 0.040 0.000 2.336 174 K HA 0.218 4.540 4.320 0.003 0.000 0.262 174 K C 0.559 177.211 176.600 0.085 0.000 0.992 174 K CA -0.455 55.877 56.287 0.074 0.000 0.927 174 K CB 0.811 33.372 32.500 0.102 0.000 0.956 174 K HN 0.079 nan 8.250 nan 0.000 0.495 175 L N -0.180 121.106 121.223 0.105 0.000 3.717 175 L HA -0.288 4.053 4.340 0.003 0.000 0.414 175 L C -0.296 176.625 176.870 0.086 0.000 1.228 175 L CA 0.212 55.098 54.840 0.075 0.000 0.918 175 L CB -1.761 40.320 42.059 0.037 0.000 1.865 175 L HN 0.799 nan 8.230 nan 0.000 0.922 176 N N 0.206 118.961 118.700 0.092 0.000 2.938 176 N HA 0.391 5.133 4.740 0.003 0.000 0.335 176 N C 0.223 175.854 175.510 0.201 0.000 1.358 176 N CA -0.533 52.590 53.050 0.122 0.000 0.812 176 N CB 0.603 39.146 38.487 0.094 0.000 1.233 176 N HN 0.208 nan 8.380 nan 0.000 0.593 177 E N 0.467 120.801 120.200 0.224 0.000 2.869 177 E HA 0.331 4.682 4.350 0.003 0.000 0.207 177 E C -0.503 176.269 176.600 0.288 0.000 0.986 177 E CA -0.148 56.464 56.400 0.353 0.000 1.131 177 E CB 0.310 30.145 29.700 0.225 0.000 1.098 177 E HN 0.388 nan 8.360 nan 0.000 0.459 178 I N 1.175 121.874 120.570 0.215 0.000 2.618 178 I HA -0.053 4.119 4.170 0.003 0.000 0.284 178 I C 1.105 177.344 176.117 0.205 0.000 1.146 178 I CA 0.451 61.843 61.300 0.153 0.000 1.425 178 I CB 0.698 38.746 38.000 0.079 0.000 1.383 178 I HN 0.066 nan 8.210 nan 0.000 0.562 179 D N 2.463 122.973 120.400 0.184 0.000 2.380 179 D HA 0.027 4.669 4.640 0.003 0.000 0.212 179 D C 0.341 176.738 176.300 0.162 0.000 1.021 179 D CA 0.650 54.812 54.000 0.270 0.000 0.884 179 D CB 0.565 41.542 40.800 0.294 0.000 1.001 179 D HN 0.711 nan 8.370 nan 0.000 0.506 180 T N -2.978 111.585 114.554 0.014 0.000 2.843 180 T HA 0.648 4.999 4.350 0.003 0.000 0.302 180 T C -1.169 173.439 174.700 -0.153 0.000 1.232 180 T CA -0.854 61.147 62.100 -0.166 0.000 1.009 180 T CB 1.757 70.480 68.868 -0.242 0.000 1.254 180 T HN -0.249 nan 8.240 nan 0.000 0.504 181 V N 2.379 122.143 119.914 -0.250 0.000 2.638 181 V HA 0.682 4.803 4.120 0.003 0.000 0.306 181 V C -0.906 174.956 176.094 -0.387 0.000 1.052 181 V CA -0.834 61.286 62.300 -0.300 0.000 0.885 181 V CB 1.872 33.458 31.823 -0.396 0.000 0.999 181 V HN 1.021 nan 8.190 nan 0.000 0.424 182 N N 3.336 121.866 118.700 -0.283 0.000 2.524 182 N HA 0.372 5.114 4.740 0.003 0.000 0.261 182 N C 0.324 175.764 175.510 -0.116 0.000 0.998 182 N CA -0.592 52.319 53.050 -0.231 0.000 0.915 182 N CB 1.032 39.448 38.487 -0.119 0.000 1.187 182 N HN 0.379 nan 8.380 nan 0.000 0.507 183 F N 2.220 122.156 119.950 -0.024 0.000 2.202 183 F HA -0.065 4.463 4.527 0.002 0.000 0.301 183 F C 2.334 178.173 175.800 0.065 0.000 1.082 183 F CA 1.188 59.233 58.000 0.075 0.000 1.313 183 F CB -0.812 38.260 39.000 0.119 0.000 1.024 183 F HN 0.681 nan 8.300 nan 0.000 0.495 184 A N -0.137 122.779 122.820 0.160 0.000 1.986 184 A HA -0.239 4.082 4.320 0.003 0.000 0.220 184 A C 2.076 179.698 177.584 0.064 0.000 1.171 184 A CA 1.813 53.888 52.037 0.063 0.000 0.640 184 A CB -0.810 18.199 19.000 0.015 0.000 0.811 184 A HN 0.471 nan 8.150 nan 0.000 0.451 185 E N -0.788 119.455 120.200 0.072 0.000 2.409 185 E HA 0.001 4.352 4.350 0.003 0.000 0.198 185 E C 0.826 177.478 176.600 0.087 0.000 1.024 185 E CA 0.399 56.833 56.400 0.056 0.000 0.861 185 E CB -0.096 29.621 29.700 0.029 0.000 0.788 185 E HN 0.627 nan 8.360 nan 0.000 0.521 186 L N -0.335 120.985 121.223 0.161 0.000 2.769 186 L HA 0.271 4.613 4.340 0.003 0.000 0.240 186 L C 1.863 178.851 176.870 0.196 0.000 1.163 186 L CA -0.277 54.687 54.840 0.206 0.000 0.962 186 L CB 0.294 42.542 42.059 0.315 0.000 1.258 186 L HN 0.073 nan 8.230 nan 0.000 0.513 187 A N 0.688 123.558 122.820 0.083 0.000 2.024 187 A HA -0.145 4.177 4.320 0.003 0.000 0.220 187 A C 2.327 179.908 177.584 -0.004 0.000 1.164 187 A CA 1.668 53.693 52.037 -0.021 0.000 0.643 187 A CB -0.226 18.746 19.000 -0.047 0.000 0.806 187 A HN 0.396 nan 8.150 nan 0.000 0.451 188 A N -1.045 121.792 122.820 0.028 0.000 2.239 188 A HA 0.215 4.536 4.320 0.003 0.000 0.209 188 A C 1.601 179.210 177.584 0.041 0.000 1.171 188 A CA 1.244 53.295 52.037 0.023 0.000 0.768 188 A CB -0.291 18.723 19.000 0.023 0.000 0.790 188 A HN 0.336 nan 8.150 nan 0.000 0.478 189 S N -0.629 115.119 115.700 0.081 0.000 2.749 189 S HA 0.049 4.521 4.470 0.003 0.000 0.246 189 S C 1.649 176.348 174.600 0.163 0.000 1.023 189 S CA 0.345 58.611 58.200 0.109 0.000 1.012 189 S CB 0.215 63.486 63.200 0.118 0.000 0.942 189 S HN 0.803 nan 8.310 nan 0.000 0.531 190 S N 1.945 117.688 115.700 0.071 0.000 2.400 190 S HA -0.150 4.322 4.470 0.003 0.000 0.232 190 S C 0.956 175.583 174.600 0.045 0.000 1.025 190 S CA 1.330 59.509 58.200 -0.034 0.000 0.993 190 S CB -0.247 62.826 63.200 -0.212 0.000 0.808 190 S HN 0.349 nan 8.310 nan 0.000 0.478 191 D N 0.822 121.242 120.400 0.034 0.000 2.360 191 D HA 0.140 4.782 4.640 0.003 0.000 0.210 191 D C 1.762 178.085 176.300 0.039 0.000 1.047 191 D CA 1.245 55.261 54.000 0.025 0.000 0.854 191 D CB 0.403 41.206 40.800 0.005 0.000 0.936 191 D HN 0.756 nan 8.370 nan 0.000 0.514 192 T N -2.188 112.400 114.554 0.056 0.000 2.964 192 T HA 0.145 4.496 4.350 0.003 0.000 0.249 192 T C 0.738 175.456 174.700 0.030 0.000 1.000 192 T CA -0.363 61.761 62.100 0.040 0.000 0.992 192 T CB 0.169 69.059 68.868 0.036 0.000 1.087 192 T HN -0.101 nan 8.240 nan 0.000 0.489 193 L N 2.569 123.820 121.223 0.048 0.000 2.462 193 L HA 0.327 4.669 4.340 0.003 0.000 0.272 193 L C 0.873 177.685 176.870 -0.096 0.000 1.166 193 L CA 0.615 55.437 54.840 -0.030 0.000 0.880 193 L CB 0.458 42.470 42.059 -0.079 0.000 1.142 193 L HN 0.204 nan 8.230 nan 0.000 0.473 194 E N 3.163 123.273 120.200 -0.150 0.000 2.364 194 E HA 0.183 4.535 4.350 0.003 0.000 0.203 194 E C -0.471 175.779 176.600 -0.584 0.000 0.888 194 E CA 0.036 56.243 56.400 -0.321 0.000 0.989 194 E CB 0.480 30.010 29.700 -0.283 0.000 0.985 194 E HN 0.569 nan 8.360 nan 0.000 0.499 195 H N 0.229 119.203 119.070 -0.160 0.000 2.782 195 H HA 0.362 4.920 4.556 0.003 0.000 0.347 195 H C -1.417 173.667 175.328 -0.406 0.000 1.038 195 H CA -0.753 55.129 56.048 -0.277 0.000 1.255 195 H CB 2.239 31.804 29.762 -0.329 0.000 1.623 195 H HN -0.048 nan 8.280 nan 0.000 0.525 196 L N 3.916 125.006 121.223 -0.222 0.000 2.372 196 L HA 0.349 4.690 4.340 0.003 0.000 0.273 196 L C -0.767 176.003 176.870 -0.167 0.000 0.989 196 L CA -0.458 54.242 54.840 -0.232 0.000 0.841 196 L CB 1.174 43.105 42.059 -0.214 0.000 1.225 196 L HN 0.485 nan 8.230 nan 0.000 0.414 197 N N 5.240 123.816 118.700 -0.207 0.000 2.444 197 N HA 0.422 5.163 4.740 0.003 0.000 0.262 197 N C -0.469 175.003 175.510 -0.064 0.000 0.974 197 N CA -0.188 52.788 53.050 -0.124 0.000 0.933 197 N CB 1.248 39.643 38.487 -0.153 0.000 1.137 197 N HN 0.777 nan 8.380 nan 0.000 0.498 198 L N 2.452 123.663 121.223 -0.020 0.000 3.229 198 L HA 0.178 4.519 4.340 0.003 0.000 0.286 198 L C 0.852 177.715 176.870 -0.012 0.000 1.239 198 L CA -0.270 54.564 54.840 -0.010 0.000 1.035 198 L CB 0.279 42.335 42.059 -0.005 0.000 1.408 198 L HN 0.552 nan 8.230 nan 0.000 0.593 199 Q N -0.184 119.611 119.800 -0.009 0.000 2.392 199 Q HA -0.055 4.287 4.340 0.003 0.000 0.262 199 Q C -0.550 175.444 176.000 -0.010 0.000 1.003 199 Q CA -0.086 55.675 55.803 -0.070 0.000 0.888 199 Q CB 0.389 29.091 28.738 -0.061 0.000 1.260 199 Q HN 0.243 nan 8.270 nan 0.000 0.435 200 Y N 0.077 120.316 120.300 -0.101 0.000 3.477 200 Y HA -0.279 4.273 4.550 0.003 0.000 0.216 200 Y C -0.283 175.438 175.900 -0.298 0.000 1.296 200 Y CA 0.991 58.978 58.100 -0.188 0.000 1.535 200 Y CB -1.948 36.448 38.460 -0.107 0.000 1.482 200 Y HN 0.720 nan 8.280 nan 0.000 0.597 201 N N -0.931 117.638 118.700 -0.218 0.000 3.040 201 N HA 0.556 5.297 4.740 0.003 0.000 0.339 201 N C -0.017 175.111 175.510 -0.635 0.000 1.387 201 N CA -0.392 52.485 53.050 -0.288 0.000 0.745 201 N CB 0.306 38.772 38.487 -0.034 0.000 1.237 201 N HN 0.013 nan 8.380 nan 0.000 0.565 202 F N 0.575 120.588 119.950 0.105 0.000 2.790 202 F HA 0.481 5.009 4.527 0.002 0.000 0.371 202 F C 0.030 175.926 175.800 0.160 0.000 1.293 202 F CA -0.338 57.739 58.000 0.127 0.000 1.205 202 F CB 0.121 39.197 39.000 0.127 0.000 1.047 202 F HN 0.093 nan 8.300 nan 0.000 0.510 203 I N 1.438 122.114 120.570 0.178 0.000 2.581 203 I HA -0.135 4.037 4.170 0.003 0.000 0.285 203 I C 1.081 177.295 176.117 0.162 0.000 1.129 203 I CA 0.347 61.721 61.300 0.123 0.000 1.397 203 I CB 0.262 38.269 38.000 0.012 0.000 1.399 203 I HN 0.398 nan 8.210 nan 0.000 0.537 204 Y N 3.021 123.362 120.300 0.067 0.000 2.442 204 Y HA 0.460 5.011 4.550 0.002 0.000 0.250 204 Y C -0.001 175.882 175.900 -0.028 0.000 1.113 204 Y CA -0.695 57.432 58.100 0.044 0.000 1.273 204 Y CB 0.386 38.860 38.460 0.022 0.000 1.138 204 Y HN 0.472 nan 8.280 nan 0.000 0.522 205 D N 0.424 120.438 120.400 -0.643 0.000 2.947 205 D HA 0.534 5.176 4.640 0.003 0.000 0.224 205 D C -1.763 174.317 176.300 -0.367 0.000 1.230 205 D CA -0.438 53.248 54.000 -0.522 0.000 0.871 205 D CB 2.684 42.998 40.800 -0.810 0.000 1.671 205 D HN -0.033 nan 8.370 nan 0.000 0.507 206 V N 3.555 123.314 119.914 -0.259 0.000 2.735 206 V HA 0.690 4.811 4.120 0.003 0.000 0.310 206 V C -0.199 175.700 176.094 -0.324 0.000 1.061 206 V CA -0.672 61.404 62.300 -0.372 0.000 0.913 206 V CB 1.799 33.358 31.823 -0.441 0.000 1.005 206 V HN 0.727 nan 8.190 nan 0.000 0.428 207 K N 2.009 122.181 120.400 -0.379 0.000 2.466 207 K HA 0.921 5.242 4.320 0.003 0.000 0.277 207 K C -0.313 176.175 176.600 -0.186 0.000 1.039 207 K CA -0.415 55.738 56.287 -0.223 0.000 0.904 207 K CB 2.250 34.659 32.500 -0.151 0.000 1.506 207 K HN 1.662 nan 8.250 nan 0.000 0.441 208 G N 0.868 109.644 108.800 -0.039 0.000 2.906 208 G HA2 -0.001 3.961 3.960 0.003 0.000 0.686 208 G HA3 -0.001 3.961 3.960 0.003 0.000 0.686 208 G C -1.678 173.302 174.900 0.133 0.000 1.170 208 G CA -0.899 44.234 45.100 0.055 0.000 0.775 208 G HN 0.387 nan 8.290 nan 0.000 0.630 209 Q N 0.463 120.289 119.800 0.043 0.000 2.394 209 Q HA 0.609 4.950 4.340 0.003 0.000 0.259 209 Q C -0.246 175.692 176.000 -0.103 0.000 1.021 209 Q CA -0.586 55.209 55.803 -0.014 0.000 0.805 209 Q CB 2.164 30.882 28.738 -0.032 0.000 1.226 209 Q HN 0.745 nan 8.270 nan 0.000 0.476 210 V N 1.966 121.746 119.914 -0.222 0.000 2.709 210 V HA 0.364 4.486 4.120 0.003 0.000 0.308 210 V C -0.019 175.736 176.094 -0.566 0.000 1.062 210 V CA -0.928 61.080 62.300 -0.486 0.000 0.901 210 V CB 2.447 33.762 31.823 -0.846 0.000 1.003 210 V HN 0.452 nan 8.190 nan 0.000 0.425 211 V N 4.995 124.642 119.914 -0.445 0.000 2.338 211 V HA 0.261 4.382 4.120 0.003 0.000 0.255 211 V C -0.321 175.550 176.094 -0.372 0.000 1.082 211 V CA 0.007 62.121 62.300 -0.309 0.000 0.951 211 V CB -0.284 31.434 31.823 -0.176 0.000 1.102 211 V HN 0.647 nan 8.190 nan 0.000 0.489 212 F N 3.784 123.654 119.950 -0.133 0.000 2.515 212 F HA 0.384 4.913 4.527 0.002 0.000 0.353 212 F C 1.499 177.249 175.800 -0.084 0.000 1.213 212 F CA -0.258 57.670 58.000 -0.121 0.000 1.194 212 F CB 0.515 39.414 39.000 -0.169 0.000 1.488 212 F HN 0.563 nan 8.300 nan 0.000 0.619 213 A N 2.755 125.607 122.820 0.053 0.000 1.978 213 A HA -0.166 4.155 4.320 0.003 0.000 0.220 213 A C 2.066 179.674 177.584 0.039 0.000 1.170 213 A CA 1.504 53.557 52.037 0.027 0.000 0.636 213 A CB -0.217 18.785 19.000 0.003 0.000 0.810 213 A HN 0.629 nan 8.150 nan 0.000 0.448 214 K N -1.330 119.099 120.400 0.049 0.000 2.374 214 K HA 0.234 4.556 4.320 0.003 0.000 0.202 214 K C -0.432 176.153 176.600 -0.026 0.000 1.040 214 K CA -0.476 55.819 56.287 0.013 0.000 1.085 214 K CB 0.193 32.696 32.500 0.005 0.000 0.873 214 K HN 0.344 nan 8.250 nan 0.000 0.539 215 L N 2.230 123.451 121.223 -0.005 0.000 2.534 215 L HA -0.042 4.299 4.340 0.003 0.000 0.271 215 L C 0.829 177.657 176.870 -0.070 0.000 1.178 215 L CA 0.908 55.695 54.840 -0.088 0.000 0.907 215 L CB 0.408 42.409 42.059 -0.097 0.000 1.164 215 L HN -0.027 nan 8.230 nan 0.000 0.482 216 K N 1.809 122.107 120.400 -0.169 0.000 2.244 216 K HA 0.142 4.464 4.320 0.003 0.000 0.200 216 K C 0.136 176.759 176.600 0.038 0.000 1.052 216 K CA 0.946 57.182 56.287 -0.085 0.000 0.980 216 K CB 0.370 32.757 32.500 -0.189 0.000 0.838 216 K HN 0.789 nan 8.250 nan 0.000 0.481 217 T N -0.699 113.852 114.554 -0.005 0.000 2.916 217 T HA 0.550 4.902 4.350 0.003 0.000 0.298 217 T C -1.340 173.433 174.700 0.121 0.000 1.031 217 T CA -0.945 61.258 62.100 0.172 0.000 0.993 217 T CB 1.733 70.681 68.868 0.133 0.000 1.045 217 T HN -0.069 nan 8.240 nan 0.000 0.454 218 L N 2.545 123.928 121.223 0.266 0.000 2.404 218 L HA 0.679 5.021 4.340 0.003 0.000 0.272 218 L C -1.508 175.563 176.870 0.335 0.000 0.980 218 L CA -0.299 54.662 54.840 0.201 0.000 0.836 218 L CB 1.772 43.944 42.059 0.188 0.000 1.238 218 L HN 0.842 nan 8.230 nan 0.000 0.408 219 D N 4.890 125.430 120.400 0.233 0.000 2.441 219 D HA 0.338 4.979 4.640 0.003 0.000 0.231 219 D C -0.191 176.192 176.300 0.138 0.000 1.073 219 D CA 0.048 54.220 54.000 0.286 0.000 0.850 219 D CB 1.094 42.003 40.800 0.182 0.000 1.062 219 D HN 0.655 nan 8.370 nan 0.000 0.524 220 L N 2.669 123.965 121.223 0.121 0.000 3.110 220 L HA 0.153 4.495 4.340 0.003 0.000 0.266 220 L C 0.679 177.530 176.870 -0.032 0.000 1.257 220 L CA -0.271 54.602 54.840 0.055 0.000 1.038 220 L CB 0.293 42.428 42.059 0.127 0.000 1.395 220 L HN 0.274 nan 8.230 nan 0.000 0.566 221 S N -1.759 113.904 115.700 -0.061 0.000 2.584 221 S HA 0.193 4.664 4.470 0.003 0.000 0.270 221 S C 0.903 175.321 174.600 -0.303 0.000 1.346 221 S CA -0.275 57.831 58.200 -0.156 0.000 1.018 221 S CB 1.157 64.283 63.200 -0.123 0.000 0.899 221 S HN 0.254 nan 8.310 nan 0.000 0.542 222 S N 1.511 117.019 115.700 -0.320 0.000 3.631 222 S HA -0.134 4.338 4.470 0.003 0.000 0.366 222 S C 0.093 174.535 174.600 -0.263 0.000 0.993 222 S CA 0.612 58.592 58.200 -0.368 0.000 1.167 222 S CB -1.972 60.712 63.200 -0.859 0.000 0.909 222 S HN 0.801 nan 8.310 nan 0.000 0.478 223 N N 0.558 119.167 118.700 -0.152 0.000 3.061 223 N HA 0.426 5.167 4.740 0.003 0.000 0.346 223 N C 0.235 175.747 175.510 0.003 0.000 1.392 223 N CA -0.743 52.260 53.050 -0.079 0.000 0.762 223 N CB 0.506 38.967 38.487 -0.044 0.000 1.367 223 N HN 0.020 nan 8.380 nan 0.000 0.607 224 K N 0.958 121.411 120.400 0.088 0.000 2.646 224 K HA 0.388 4.710 4.320 0.003 0.000 0.206 224 K C -0.235 176.469 176.600 0.174 0.000 1.069 224 K CA -0.180 56.199 56.287 0.153 0.000 1.067 224 K CB 0.048 32.707 32.500 0.264 0.000 0.807 224 K HN 0.378 nan 8.250 nan 0.000 0.482 225 L N 0.758 122.041 121.223 0.100 0.000 2.426 225 L HA 0.104 4.445 4.340 0.003 0.000 0.271 225 L C 1.297 178.221 176.870 0.091 0.000 1.169 225 L CA -0.099 54.803 54.840 0.103 0.000 0.836 225 L CB 0.980 43.076 42.059 0.061 0.000 1.112 225 L HN 0.182 nan 8.230 nan 0.000 0.465 226 A N 3.504 126.417 122.820 0.155 0.000 2.167 226 A HA 0.178 4.499 4.320 0.003 0.000 0.208 226 A C 0.081 177.797 177.584 0.219 0.000 1.198 226 A CA 0.229 52.355 52.037 0.148 0.000 0.863 226 A CB 0.438 19.554 19.000 0.193 0.000 0.904 226 A HN 0.482 nan 8.150 nan 0.000 0.484 227 F N -0.063 119.913 119.950 0.042 0.000 2.536 227 F HA 0.579 5.107 4.527 0.003 0.000 0.322 227 F C -0.543 175.291 175.800 0.055 0.000 1.144 227 F CA -1.679 56.349 58.000 0.047 0.000 0.924 227 F CB 1.689 40.727 39.000 0.064 0.000 1.181 227 F HN 0.022 nan 8.300 nan 0.000 0.438 228 M N 6.664 126.077 119.600 -0.313 0.000 2.664 228 M HA 0.427 4.908 4.480 0.003 0.000 0.332 228 M C 0.196 176.058 176.300 -0.730 0.000 1.354 228 M CA 0.000 54.986 55.300 -0.524 0.000 1.399 228 M CB -0.536 31.724 32.600 -0.566 0.000 1.224 228 M HN 0.779 nan 8.290 nan 0.000 0.479 229 G N 3.593 112.010 108.800 -0.639 0.000 2.532 229 G HA2 0.391 4.353 3.960 0.003 0.000 0.291 229 G HA3 0.391 4.353 3.960 0.003 0.000 0.291 229 G C -2.353 172.479 174.900 -0.113 0.000 1.349 229 G CA -1.079 43.533 45.100 -0.814 0.000 1.038 229 G HN 0.456 nan 8.290 nan 0.000 0.518 230 P HA -0.057 nan 4.420 nan 0.000 0.222 230 P C 1.753 179.085 177.300 0.053 0.000 1.147 230 P CA 1.156 64.280 63.100 0.039 0.000 0.790 230 P CB 0.139 31.871 31.700 0.053 0.000 0.780 231 E N -0.352 119.873 120.200 0.041 0.000 2.219 231 E HA -0.203 4.148 4.350 0.003 0.000 0.198 231 E C 1.235 177.849 176.600 0.023 0.000 0.998 231 E CA 1.280 57.699 56.400 0.032 0.000 0.818 231 E CB -1.383 28.282 29.700 -0.058 0.000 0.741 231 E HN 0.291 nan 8.360 nan 0.000 0.477 232 F N 1.150 121.152 119.950 0.086 0.000 2.802 232 F HA 0.031 4.560 4.527 0.002 0.000 0.300 232 F C 2.429 178.195 175.800 -0.056 0.000 1.168 232 F CA 0.494 58.544 58.000 0.083 0.000 1.433 232 F CB -0.039 39.016 39.000 0.091 0.000 1.115 232 F HN 0.018 nan 8.300 nan 0.000 0.582 233 Q N 0.172 119.989 119.800 0.027 0.000 2.291 233 Q HA -0.126 4.216 4.340 0.003 0.000 0.206 233 Q C 2.124 178.073 176.000 -0.085 0.000 0.976 233 Q CA 1.395 57.148 55.803 -0.083 0.000 0.875 233 Q CB -0.413 28.286 28.738 -0.065 0.000 0.927 233 Q HN 0.175 nan 8.270 nan 0.000 0.450 234 S N -0.575 115.071 115.700 -0.091 0.000 2.440 234 S HA -0.108 4.364 4.470 0.003 0.000 0.238 234 S C 1.257 175.822 174.600 -0.058 0.000 1.010 234 S CA 1.006 59.117 58.200 -0.149 0.000 0.972 234 S CB -0.146 62.826 63.200 -0.380 0.000 0.774 234 S HN 0.519 nan 8.310 nan 0.000 0.501 235 A N -0.005 122.799 122.820 -0.025 0.000 2.574 235 A HA 0.744 5.065 4.320 0.003 0.000 0.283 235 A C 1.695 179.371 177.584 0.154 0.000 1.270 235 A CA 0.439 52.535 52.037 0.098 0.000 0.945 235 A CB -0.255 18.880 19.000 0.225 0.000 1.127 235 A HN 0.349 nan 8.150 nan 0.000 0.522 236 A N -0.231 122.566 122.820 -0.039 0.000 2.032 236 A HA 0.052 4.373 4.320 0.003 0.000 0.221 236 A C 1.954 179.607 177.584 0.115 0.000 1.165 236 A CA 1.839 53.781 52.037 -0.159 0.000 0.645 236 A CB -0.533 18.357 19.000 -0.184 0.000 0.807 236 A HN 0.874 nan 8.150 nan 0.000 0.453 237 G N -0.599 108.279 108.800 0.130 0.000 3.088 237 G HA2 0.367 4.329 3.960 0.003 0.000 0.217 237 G HA3 0.367 4.329 3.960 0.003 0.000 0.217 237 G C 0.596 175.602 174.900 0.176 0.000 1.159 237 G CA 0.525 45.708 45.100 0.138 0.000 0.760 237 G HN 0.756 nan 8.290 nan 0.000 0.550 238 V N -2.011 118.050 119.914 0.245 0.000 3.096 238 V HA 0.386 4.508 4.120 0.003 0.000 0.306 238 V C 1.197 177.434 176.094 0.238 0.000 1.088 238 V CA 0.522 62.959 62.300 0.227 0.000 1.129 238 V CB 0.968 32.954 31.823 0.271 0.000 1.014 238 V HN 0.023 nan 8.190 nan 0.000 0.486 239 T N 1.337 116.026 114.554 0.226 0.000 3.031 239 T HA 0.106 4.458 4.350 0.003 0.000 0.254 239 T C -0.085 174.816 174.700 0.335 0.000 1.060 239 T CA 1.016 63.261 62.100 0.243 0.000 1.135 239 T CB -0.071 68.927 68.868 0.216 0.000 0.896 239 T HN 0.814 nan 8.240 nan 0.000 0.472 240 W N 1.172 122.554 121.300 0.137 0.000 2.830 240 W HA 0.691 5.352 4.660 0.003 0.000 0.335 240 W C -1.823 174.779 176.519 0.138 0.000 1.043 240 W CA -1.017 56.414 57.345 0.143 0.000 1.239 240 W CB 1.102 30.580 29.460 0.031 0.000 1.378 240 W HN -0.057 nan 8.180 nan 0.000 0.456 241 I N 5.457 126.061 120.570 0.058 0.000 2.656 241 I HA 0.552 4.723 4.170 0.003 0.000 0.292 241 I C -1.448 174.431 176.117 -0.397 0.000 1.144 241 I CA -0.358 60.955 61.300 0.021 0.000 1.038 241 I CB 2.207 40.246 38.000 0.066 0.000 1.244 241 I HN 0.243 nan 8.210 nan 0.000 0.420 242 S N 6.417 121.972 115.700 -0.242 0.000 2.594 242 S HA 0.619 5.091 4.470 0.003 0.000 0.296 242 S C -0.710 173.788 174.600 -0.171 0.000 1.124 242 S CA -0.433 57.585 58.200 -0.303 0.000 1.011 242 S CB 1.465 64.527 63.200 -0.230 0.000 1.016 242 S HN 0.584 nan 8.310 nan 0.000 0.485 243 L N 4.111 125.167 121.223 -0.278 0.000 3.141 243 L HA 0.440 4.782 4.340 0.003 0.000 0.267 243 L C 0.865 177.601 176.870 -0.223 0.000 1.281 243 L CA -0.014 54.692 54.840 -0.224 0.000 1.037 243 L CB 0.125 42.005 42.059 -0.299 0.000 1.407 243 L HN 0.625 nan 8.230 nan 0.000 0.566 244 R N 0.894 121.277 120.500 -0.195 0.000 2.640 244 R HA -0.049 4.293 4.340 0.003 0.000 0.270 244 R C 0.093 176.303 176.300 -0.149 0.000 1.024 244 R CA 0.237 56.241 56.100 -0.160 0.000 1.085 244 R CB 0.229 30.469 30.300 -0.099 0.000 0.963 244 R HN 0.316 nan 8.270 nan 0.000 0.426 245 N N 1.754 120.373 118.700 -0.135 0.000 2.740 245 N HA -0.225 4.516 4.740 0.003 0.000 0.248 245 N C -1.063 174.376 175.510 -0.120 0.000 1.062 245 N CA 1.041 54.024 53.050 -0.112 0.000 0.704 245 N CB -1.124 37.311 38.487 -0.087 0.000 0.968 245 N HN 0.642 nan 8.380 nan 0.000 0.547 246 N N 0.520 119.134 118.700 -0.144 0.000 2.694 246 N HA 0.304 5.046 4.740 0.003 0.000 0.303 246 N C 0.316 175.757 175.510 -0.115 0.000 1.364 246 N CA -0.278 52.706 53.050 -0.111 0.000 0.862 246 N CB 0.518 38.935 38.487 -0.117 0.000 1.107 246 N HN 0.089 nan 8.380 nan 0.000 0.512 247 K N 0.928 121.267 120.400 -0.102 0.000 3.012 247 K HA 0.363 4.685 4.320 0.003 0.000 0.207 247 K C -0.717 175.793 176.600 -0.149 0.000 1.130 247 K CA -0.102 56.122 56.287 -0.105 0.000 1.021 247 K CB 0.327 32.819 32.500 -0.014 0.000 0.736 247 K HN 0.301 nan 8.250 nan 0.000 0.448 248 L N 1.359 122.408 121.223 -0.289 0.000 2.499 248 L HA 0.017 4.359 4.340 0.003 0.000 0.273 248 L C 1.287 177.946 176.870 -0.351 0.000 1.195 248 L CA -0.138 54.517 54.840 -0.307 0.000 0.882 248 L CB 0.704 42.490 42.059 -0.456 0.000 1.133 248 L HN 0.021 nan 8.230 nan 0.000 0.483 249 V N 4.015 123.898 119.914 -0.052 0.000 3.048 249 V HA 0.200 4.322 4.120 0.003 0.000 0.241 249 V C 0.484 176.732 176.094 0.257 0.000 1.129 249 V CA 0.434 62.769 62.300 0.058 0.000 1.128 249 V CB 0.300 32.164 31.823 0.069 0.000 0.849 249 V HN 0.484 nan 8.190 nan 0.000 0.475 250 L N 0.075 121.477 121.223 0.298 0.000 2.371 250 L HA 0.633 4.974 4.340 0.003 0.000 0.262 250 L C -1.232 175.886 176.870 0.414 0.000 1.006 250 L CA -0.533 54.525 54.840 0.363 0.000 0.818 250 L CB 2.713 44.936 42.059 0.272 0.000 1.354 250 L HN 0.024 nan 8.230 nan 0.000 0.415 251 I N 0.810 121.528 120.570 0.246 0.000 2.545 251 I HA 0.234 4.405 4.170 0.003 0.000 0.292 251 I C -0.351 175.849 176.117 0.138 0.000 1.040 251 I CA -0.747 60.559 61.300 0.010 0.000 1.068 251 I CB 2.319 40.109 38.000 -0.350 0.000 1.251 251 I HN 0.536 nan 8.210 nan 0.000 0.424 252 E N 5.642 125.863 120.200 0.035 0.000 2.328 252 E HA -0.026 4.325 4.350 0.003 0.000 0.265 252 E C 0.895 177.600 176.600 0.175 0.000 1.057 252 E CA 0.091 56.583 56.400 0.154 0.000 0.916 252 E CB 0.739 30.459 29.700 0.033 0.000 0.993 252 E HN 0.558 nan 8.360 nan 0.000 0.446 253 K N 3.603 124.116 120.400 0.188 0.000 2.362 253 K HA -0.072 4.250 4.320 0.003 0.000 0.200 253 K C 1.279 177.969 176.600 0.150 0.000 1.046 253 K CA 1.150 57.547 56.287 0.183 0.000 0.952 253 K CB 0.059 32.630 32.500 0.119 0.000 0.753 253 K HN 0.326 nan 8.250 nan 0.000 0.466 254 A N 1.578 124.472 122.820 0.123 0.000 2.208 254 A HA 0.173 4.495 4.320 0.003 0.000 0.209 254 A C 0.891 178.517 177.584 0.070 0.000 1.161 254 A CA -0.152 51.931 52.037 0.077 0.000 0.782 254 A CB -0.287 18.749 19.000 0.061 0.000 0.816 254 A HN 0.221 nan 8.150 nan 0.000 0.477 255 L N 1.318 122.620 121.223 0.132 0.000 2.490 255 L HA 0.150 4.491 4.340 0.003 0.000 0.274 255 L C 0.168 177.078 176.870 0.067 0.000 1.201 255 L CA 0.078 54.980 54.840 0.103 0.000 0.869 255 L CB 0.273 42.474 42.059 0.236 0.000 1.123 255 L HN 0.278 nan 8.230 nan 0.000 0.484 256 R N 3.440 123.876 120.500 -0.107 0.000 2.575 256 R HA 0.510 4.852 4.340 0.003 0.000 0.293 256 R C -1.119 175.032 176.300 -0.249 0.000 0.983 256 R CA -0.659 55.385 56.100 -0.092 0.000 0.887 256 R CB 1.806 32.068 30.300 -0.064 0.000 1.184 256 R HN 0.276 nan 8.270 nan 0.000 0.445 257 F N -0.047 119.935 119.950 0.054 0.000 2.518 257 F HA 0.461 4.989 4.527 0.002 0.000 0.338 257 F C 1.400 177.218 175.800 0.029 0.000 1.065 257 F CA -0.345 57.697 58.000 0.070 0.000 1.012 257 F CB 1.355 40.411 39.000 0.093 0.000 1.297 257 F HN 0.480 nan 8.300 nan 0.000 0.489 258 S N -0.598 115.251 115.700 0.248 0.000 2.758 258 S HA 0.262 4.734 4.470 0.003 0.000 0.292 258 S C 0.313 174.984 174.600 0.117 0.000 1.131 258 S CA -0.688 57.593 58.200 0.134 0.000 0.997 258 S CB 1.421 64.688 63.200 0.110 0.000 1.111 258 S HN 0.705 nan 8.310 nan 0.000 0.552 259 Q N 0.065 119.910 119.800 0.075 0.000 2.488 259 Q HA -0.013 4.329 4.340 0.003 0.000 0.211 259 Q C 0.939 176.981 176.000 0.070 0.000 0.967 259 Q CA 0.407 56.244 55.803 0.057 0.000 0.926 259 Q CB -0.283 28.477 28.738 0.038 0.000 0.992 259 Q HN 0.581 nan 8.270 nan 0.000 0.506 260 N N 0.581 119.337 118.700 0.092 0.000 2.309 260 N HA -0.101 4.640 4.740 0.003 0.000 0.182 260 N C 0.445 176.028 175.510 0.123 0.000 1.018 260 N CA 0.355 53.467 53.050 0.103 0.000 0.876 260 N CB -0.164 38.392 38.487 0.113 0.000 0.972 260 N HN 0.170 nan 8.380 nan 0.000 0.434 261 L N 1.951 123.253 121.223 0.132 0.000 2.534 261 L HA -0.038 4.303 4.340 0.003 0.000 0.271 261 L C 0.849 177.780 176.870 0.101 0.000 1.178 261 L CA 0.755 55.673 54.840 0.130 0.000 0.907 261 L CB 0.323 42.436 42.059 0.091 0.000 1.164 261 L HN 0.121 nan 8.230 nan 0.000 0.482 262 E N 2.498 122.783 120.200 0.141 0.000 2.508 262 E HA 0.106 4.458 4.350 0.003 0.000 0.217 262 E C -0.644 176.049 176.600 0.154 0.000 0.896 262 E CA -0.082 56.398 56.400 0.134 0.000 1.118 262 E CB 0.623 30.420 29.700 0.162 0.000 1.133 262 E HN 0.712 nan 8.360 nan 0.000 0.526 263 H N -0.319 118.764 119.070 0.021 0.000 2.934 263 H HA 0.382 4.940 4.556 0.003 0.000 0.340 263 H C -2.019 173.202 175.328 -0.179 0.000 1.008 263 H CA -0.802 55.166 56.048 -0.133 0.000 1.317 263 H CB 0.846 30.417 29.762 -0.318 0.000 1.670 263 H HN -0.043 nan 8.280 nan 0.000 0.516 264 F N 5.085 124.746 119.950 -0.482 0.000 2.745 264 F HA 0.273 4.801 4.527 0.003 0.000 0.343 264 F C -1.708 173.914 175.800 -0.297 0.000 1.196 264 F CA -0.632 57.171 58.000 -0.328 0.000 1.021 264 F CB 1.286 40.169 39.000 -0.195 0.000 1.297 264 F HN 0.533 nan 8.300 nan 0.000 0.486 265 D N 6.855 126.897 120.400 -0.598 0.000 2.454 265 D HA 0.338 4.979 4.640 0.003 0.000 0.247 265 D C -0.403 175.652 176.300 -0.409 0.000 1.129 265 D CA -0.110 53.672 54.000 -0.365 0.000 0.877 265 D CB 1.119 41.713 40.800 -0.343 0.000 1.082 265 D HN 0.679 nan 8.370 nan 0.000 0.537 266 L N 3.149 124.148 121.223 -0.375 0.000 3.110 266 L HA 0.348 4.690 4.340 0.003 0.000 0.266 266 L C 1.111 177.687 176.870 -0.490 0.000 1.257 266 L CA -0.428 54.075 54.840 -0.561 0.000 1.038 266 L CB 0.173 41.780 42.059 -0.752 0.000 1.395 266 L HN 0.032 nan 8.230 nan 0.000 0.566 267 R N 0.412 120.831 120.500 -0.135 0.000 2.784 267 R HA 0.271 4.612 4.340 0.003 0.000 0.266 267 R C 1.203 177.465 176.300 -0.063 0.000 1.044 267 R CA 0.864 56.991 56.100 0.044 0.000 1.151 267 R CB 0.214 30.590 30.300 0.128 0.000 1.037 267 R HN 0.316 nan 8.270 nan 0.000 0.478 268 G N 0.905 109.691 108.800 -0.023 0.000 2.143 268 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 268 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 268 G C -0.074 174.737 174.900 -0.149 0.000 0.991 268 G CA 0.011 45.074 45.100 -0.062 0.000 0.689 268 G HN 0.615 nan 8.290 nan 0.000 0.522 269 N N -0.456 118.090 118.700 -0.257 0.000 2.823 269 N HA 0.660 5.402 4.740 0.003 0.000 0.324 269 N C 0.762 176.044 175.510 -0.379 0.000 1.336 269 N CA 0.268 53.050 53.050 -0.447 0.000 0.861 269 N CB 0.941 38.882 38.487 -0.911 0.000 1.157 269 N HN 0.524 nan 8.380 nan 0.000 0.585 270 G N 0.494 109.007 108.800 -0.479 0.000 4.855 270 G HA2 0.373 4.335 3.960 0.003 0.000 0.275 270 G HA3 0.373 4.335 3.960 0.003 0.000 0.275 270 G C -0.904 173.898 174.900 -0.164 0.000 1.282 270 G CA -0.266 44.695 45.100 -0.232 0.000 0.930 270 G HN 0.180 nan 8.290 nan 0.000 0.575 271 F N 0.971 120.923 119.950 0.003 0.000 2.506 271 F HA 0.267 4.795 4.527 0.003 0.000 0.351 271 F C 1.145 176.994 175.800 0.082 0.000 1.136 271 F CA -0.554 57.460 58.000 0.023 0.000 1.298 271 F CB 0.713 39.711 39.000 -0.004 0.000 1.145 271 F HN 0.393 nan 8.300 nan 0.000 0.593 272 H N 1.919 121.129 119.070 0.234 0.000 2.722 272 H HA 0.138 4.696 4.556 0.002 0.000 0.328 272 H C 0.688 176.094 175.328 0.130 0.000 1.067 272 H CA -1.002 55.133 56.048 0.146 0.000 1.447 272 H CB 0.783 30.613 29.762 0.113 0.000 1.469 272 H HN 0.754 nan 8.280 nan 0.000 0.544 273 c N 3.490 121.936 118.600 -0.257 0.000 2.401 273 c HA -0.130 4.442 4.570 0.003 0.000 0.276 273 c C 2.891 176.656 174.090 -0.540 0.000 1.233 273 c CA 1.578 57.758 56.329 -0.248 0.000 1.753 273 c CB -1.388 41.098 42.510 -0.039 0.000 2.029 273 c HN 1.051 nan 8.230 nan 0.000 0.478 274 G N -0.953 107.173 108.800 -1.124 0.000 2.469 274 G HA2 -0.283 3.679 3.960 0.003 0.000 0.220 274 G HA3 -0.283 3.679 3.960 0.003 0.000 0.220 274 G C 1.737 176.426 174.900 -0.352 0.000 1.136 274 G CA 1.753 46.487 45.100 -0.611 0.000 0.759 274 G HN 0.510 nan 8.290 nan 0.000 0.562 275 T N 0.262 114.631 114.554 -0.307 0.000 2.857 275 T HA 0.062 4.413 4.350 0.003 0.000 0.266 275 T C 2.484 177.043 174.700 -0.235 0.000 1.048 275 T CA 0.819 62.864 62.100 -0.091 0.000 1.139 275 T CB -0.170 68.744 68.868 0.076 0.000 0.874 275 T HN 0.215 nan 8.240 nan 0.000 0.455 276 L N 0.393 121.391 121.223 -0.374 0.000 2.027 276 L HA 0.015 4.357 4.340 0.003 0.000 0.206 276 L C 2.879 179.388 176.870 -0.601 0.000 1.074 276 L CA 1.396 55.947 54.840 -0.483 0.000 0.745 276 L CB -0.523 41.358 42.059 -0.298 0.000 0.898 276 L HN 0.180 nan 8.230 nan 0.000 0.433 277 R N 0.341 120.292 120.500 -0.915 0.000 2.083 277 R HA -0.201 4.140 4.340 0.003 0.000 0.237 277 R C 1.906 178.041 176.300 -0.276 0.000 1.137 277 R CA 2.120 57.690 56.100 -0.884 0.000 0.951 277 R CB -0.195 29.774 30.300 -0.552 0.000 0.851 277 R HN 0.319 nan 8.270 nan 0.000 0.434 278 D N -0.123 120.169 120.400 -0.180 0.000 2.084 278 D HA -0.195 4.447 4.640 0.003 0.000 0.194 278 D C 1.590 177.878 176.300 -0.020 0.000 0.990 278 D CA 1.268 55.236 54.000 -0.053 0.000 0.826 278 D CB -0.451 40.346 40.800 -0.004 0.000 0.971 278 D HN 0.221 nan 8.370 nan 0.000 0.453 279 F N 0.599 120.427 119.950 -0.204 0.000 2.102 279 F HA -0.173 4.356 4.527 0.002 0.000 0.298 279 F C 2.002 177.721 175.800 -0.135 0.000 1.105 279 F CA 1.176 59.048 58.000 -0.213 0.000 1.239 279 F CB -0.345 38.423 39.000 -0.388 0.000 0.991 279 F HN -0.182 nan 8.300 nan 0.000 0.474 280 F N 0.966 120.820 119.950 -0.160 0.000 2.325 280 F HA -0.077 4.452 4.527 0.002 0.000 0.299 280 F C 2.954 178.650 175.800 -0.172 0.000 1.090 280 F CA 0.977 58.845 58.000 -0.221 0.000 1.392 280 F CB -1.538 37.488 39.000 0.043 0.000 1.053 280 F HN 0.155 nan 8.300 nan 0.000 0.521 281 S N -0.086 115.649 115.700 0.059 0.000 2.419 281 S HA -0.213 4.258 4.470 0.003 0.000 0.235 281 S C 1.574 176.158 174.600 -0.027 0.000 1.019 281 S CA 1.283 59.503 58.200 0.033 0.000 0.982 281 S CB -0.455 62.759 63.200 0.022 0.000 0.789 281 S HN 0.461 nan 8.310 nan 0.000 0.490 282 K N 0.674 121.017 120.400 -0.096 0.000 2.413 282 K HA 0.298 4.620 4.320 0.003 0.000 0.204 282 K C -0.268 176.231 176.600 -0.168 0.000 1.041 282 K CA -0.115 56.107 56.287 -0.108 0.000 1.082 282 K CB 0.412 32.859 32.500 -0.088 0.000 0.871 282 K HN 0.308 nan 8.250 nan 0.000 0.535 283 N N 1.364 119.923 118.700 -0.235 0.000 2.672 283 N HA 0.059 4.800 4.740 0.003 0.000 0.295 283 N C 0.285 175.722 175.510 -0.122 0.000 1.924 283 N CA -0.007 52.894 53.050 -0.248 0.000 0.851 283 N CB 1.191 39.329 38.487 -0.583 0.000 1.281 283 N HN 0.021 nan 8.380 nan 0.000 0.494 284 Q N 0.730 120.479 119.800 -0.085 0.000 2.112 284 Q HA -0.147 4.195 4.340 0.003 0.000 0.206 284 Q C 1.958 177.883 176.000 -0.125 0.000 0.987 284 Q CA 1.399 57.151 55.803 -0.085 0.000 0.858 284 Q CB -0.039 28.660 28.738 -0.066 0.000 0.905 284 Q HN 0.476 nan 8.270 nan 0.000 0.420 285 R N 0.197 120.635 120.500 -0.103 0.000 2.120 285 R HA -0.084 4.257 4.340 0.003 0.000 0.234 285 R C 2.101 178.314 176.300 -0.145 0.000 1.123 285 R CA 0.930 56.966 56.100 -0.106 0.000 0.975 285 R CB 0.087 30.347 30.300 -0.067 0.000 0.866 285 R HN 0.076 nan 8.270 nan 0.000 0.446 286 V N 1.025 120.843 119.914 -0.160 0.000 2.427 286 V HA -0.244 3.877 4.120 0.003 0.000 0.248 286 V C 2.446 178.392 176.094 -0.248 0.000 1.051 286 V CA 2.007 64.155 62.300 -0.254 0.000 1.048 286 V CB -0.597 31.039 31.823 -0.311 0.000 0.666 286 V HN 0.472 nan 8.190 nan 0.000 0.456 287 Q N -0.133 119.454 119.800 -0.355 0.000 2.124 287 Q HA -0.218 4.124 4.340 0.003 0.000 0.202 287 Q C 2.206 177.901 176.000 -0.509 0.000 0.977 287 Q CA 2.216 57.461 55.803 -0.930 0.000 0.850 287 Q CB -0.135 27.952 28.738 -1.085 0.000 0.901 287 Q HN 0.652 nan 8.270 nan 0.000 0.429 288 T N -0.058 114.306 114.554 -0.317 0.000 2.857 288 T HA -0.071 4.280 4.350 0.003 0.000 0.266 288 T C 1.818 176.415 174.700 -0.172 0.000 1.048 288 T CA 1.192 63.161 62.100 -0.219 0.000 1.139 288 T CB -0.080 68.694 68.868 -0.157 0.000 0.874 288 T HN 0.105 nan 8.240 nan 0.000 0.455 289 V N 1.736 121.557 119.914 -0.155 0.000 2.427 289 V HA -0.135 3.987 4.120 0.003 0.000 0.248 289 V C 2.860 178.910 176.094 -0.072 0.000 1.051 289 V CA 1.562 63.802 62.300 -0.100 0.000 1.048 289 V CB -1.158 30.609 31.823 -0.093 0.000 0.666 289 V HN 0.509 nan 8.190 nan 0.000 0.456 290 A N -0.003 122.780 122.820 -0.062 0.000 1.877 290 A HA -0.269 4.053 4.320 0.003 0.000 0.216 290 A C 2.364 179.855 177.584 -0.156 0.000 1.186 290 A CA 2.222 54.279 52.037 0.032 0.000 0.620 290 A CB -0.493 18.581 19.000 0.123 0.000 0.822 290 A HN 0.515 nan 8.150 nan 0.000 0.443 291 K N -0.468 119.798 120.400 -0.224 0.000 2.026 291 K HA -0.218 4.104 4.320 0.003 0.000 0.208 291 K C 2.220 178.735 176.600 -0.141 0.000 1.048 291 K CA 1.778 57.938 56.287 -0.213 0.000 0.929 291 K CB -0.263 32.107 32.500 -0.217 0.000 0.713 291 K HN 0.623 nan 8.250 nan 0.000 0.439 292 Q N -0.257 119.474 119.800 -0.115 0.000 2.124 292 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 292 Q C 2.027 177.985 176.000 -0.071 0.000 0.977 292 Q CA 2.085 57.842 55.803 -0.077 0.000 0.850 292 Q CB -0.064 28.639 28.738 -0.057 0.000 0.901 292 Q HN 0.384 nan 8.270 nan 0.000 0.429 293 T N 0.371 114.863 114.554 -0.104 0.000 2.708 293 T HA -0.120 4.231 4.350 0.003 0.000 0.266 293 T C 2.000 176.634 174.700 -0.110 0.000 1.037 293 T CA 1.342 63.343 62.100 -0.165 0.000 1.146 293 T CB -0.209 68.463 68.868 -0.326 0.000 0.865 293 T HN 0.058 nan 8.240 nan 0.000 0.435 294 V N 1.517 121.378 119.914 -0.088 0.000 2.343 294 V HA -0.164 3.957 4.120 0.003 0.000 0.247 294 V C 2.504 178.580 176.094 -0.030 0.000 1.051 294 V CA 1.610 63.883 62.300 -0.045 0.000 1.036 294 V CB -0.550 31.238 31.823 -0.059 0.000 0.654 294 V HN 0.432 nan 8.190 nan 0.000 0.451 295 K N 0.639 121.011 120.400 -0.046 0.000 2.009 295 K HA -0.284 4.038 4.320 0.003 0.000 0.210 295 K C 2.331 178.928 176.600 -0.005 0.000 1.049 295 K CA 2.188 58.457 56.287 -0.030 0.000 0.929 295 K CB -0.241 32.234 32.500 -0.041 0.000 0.714 295 K HN 0.432 nan 8.250 nan 0.000 0.440 296 K N 0.649 121.050 120.400 0.003 0.000 2.103 296 K HA -0.150 4.172 4.320 0.003 0.000 0.207 296 K C 1.922 178.553 176.600 0.052 0.000 1.048 296 K CA 1.446 57.754 56.287 0.034 0.000 0.930 296 K CB -0.025 32.507 32.500 0.055 0.000 0.716 296 K HN 0.210 nan 8.250 nan 0.000 0.444 297 L N -0.040 121.213 121.223 0.049 0.000 2.416 297 L HA 0.021 4.363 4.340 0.003 0.000 0.216 297 L C 1.942 178.845 176.870 0.055 0.000 1.098 297 L CA 1.153 56.035 54.840 0.071 0.000 0.840 297 L CB 0.231 42.340 42.059 0.083 0.000 0.981 297 L HN 0.412 nan 8.230 nan 0.000 0.462 298 T N -6.042 108.534 114.554 0.037 0.000 2.986 298 T HA 0.265 4.616 4.350 0.003 0.000 0.264 298 T C 1.341 176.054 174.700 0.021 0.000 0.964 298 T CA 0.507 62.627 62.100 0.033 0.000 0.895 298 T CB 1.039 69.928 68.868 0.034 0.000 1.163 298 T HN 0.253 nan 8.240 nan 0.000 0.517 299 G N 1.405 110.213 108.800 0.014 0.000 2.143 299 G HA2 -0.208 3.753 3.960 0.003 0.000 0.249 299 G HA3 -0.208 3.753 3.960 0.003 0.000 0.249 299 G C -0.259 174.637 174.900 -0.007 0.000 0.981 299 G CA 0.256 45.359 45.100 0.005 0.000 0.665 299 G HN 0.731 nan 8.290 nan 0.000 0.528 300 Q N -1.281 118.512 119.800 -0.011 0.000 2.387 300 Q HA 0.470 4.812 4.340 0.003 0.000 0.273 300 Q C 0.548 176.519 176.000 -0.049 0.000 1.089 300 Q CA -0.754 55.033 55.803 -0.027 0.000 0.824 300 Q CB 1.221 29.950 28.738 -0.015 0.000 1.367 300 Q HN 0.248 nan 8.270 nan 0.000 0.443 301 N N 0.518 119.173 118.700 -0.074 0.000 2.467 301 N HA -0.059 4.683 4.740 0.003 0.000 0.184 301 N C -0.567 174.860 175.510 -0.138 0.000 1.106 301 N CA 0.346 53.333 53.050 -0.105 0.000 0.892 301 N CB 0.479 38.898 38.487 -0.114 0.000 0.969 301 N HN 0.500 nan 8.380 nan 0.000 0.454 302 E N 0.273 120.399 120.200 -0.124 0.000 2.383 302 E HA 0.167 4.519 4.350 0.003 0.000 0.275 302 E C -1.285 175.320 176.600 0.008 0.000 0.918 302 E CA -1.029 55.298 56.400 -0.121 0.000 0.764 302 E CB 1.101 30.589 29.700 -0.354 0.000 1.252 302 E HN 0.158 nan 8.360 nan 0.000 0.449 303 E N 1.474 121.757 120.200 0.138 0.000 2.373 303 E HA 0.154 4.505 4.350 0.003 0.000 0.263 303 E C -0.530 176.212 176.600 0.237 0.000 1.073 303 E CA -0.701 55.808 56.400 0.182 0.000 0.894 303 E CB 0.929 30.773 29.700 0.240 0.000 1.008 303 E HN 0.473 nan 8.360 nan 0.000 0.420 304 E N 1.750 122.043 120.200 0.156 0.000 2.290 304 E HA 0.133 4.485 4.350 0.003 0.000 0.277 304 E C -1.260 175.414 176.600 0.123 0.000 1.035 304 E CA -0.483 56.003 56.400 0.143 0.000 0.873 304 E CB 0.500 30.252 29.700 0.087 0.000 1.029 304 E HN 0.574 nan 8.360 nan 0.000 0.419 305 c N 3.409 122.073 118.600 0.107 0.000 2.459 305 c HA 0.248 4.820 4.570 0.003 0.000 0.374 305 c C 1.973 176.083 174.090 0.033 0.000 1.241 305 c CA 0.093 56.444 56.329 0.037 0.000 2.352 305 c CB 0.795 43.286 42.510 -0.032 0.000 2.490 305 c HN 0.981 nan 8.230 nan 0.000 0.583 306 T N -1.067 113.498 114.554 0.018 0.000 2.937 306 T HA 0.011 4.363 4.350 0.003 0.000 0.260 306 T C 0.323 175.030 174.700 0.011 0.000 1.051 306 T CA 0.757 62.866 62.100 0.016 0.000 1.141 306 T CB -0.170 68.704 68.868 0.009 0.000 0.879 306 T HN 0.439 nan 8.240 nan 0.000 0.459 307 V N 3.525 123.442 119.914 0.004 0.000 2.334 307 V HA 0.330 4.452 4.120 0.003 0.000 0.281 307 V C -1.810 174.286 176.094 0.003 0.000 1.016 307 V CA -1.834 60.467 62.300 0.002 0.000 0.832 307 V CB 1.487 33.307 31.823 -0.005 0.000 0.999 307 V HN 0.090 nan 8.190 nan 0.000 0.439 308 P HA -0.141 nan 4.420 nan 0.000 0.222 308 P C 1.540 178.850 177.300 0.016 0.000 1.142 308 P CA 1.302 64.414 63.100 0.021 0.000 0.788 308 P CB -0.004 31.710 31.700 0.023 0.000 0.767 309 T N -3.915 110.643 114.554 0.007 0.000 3.308 309 T HA 0.076 4.428 4.350 0.003 0.000 0.255 309 T C 0.473 175.175 174.700 0.004 0.000 1.162 309 T CA 0.164 62.268 62.100 0.006 0.000 1.031 309 T CB -0.832 68.035 68.868 -0.002 0.000 0.973 309 T HN -0.030 nan 8.240 nan 0.000 0.544 310 L N 0.948 122.168 121.223 -0.005 0.000 2.325 310 L HA 0.714 5.056 4.340 0.003 0.000 0.278 310 L C 1.005 177.853 176.870 -0.037 0.000 1.023 310 L CA -1.060 53.764 54.840 -0.025 0.000 0.811 310 L CB 1.655 43.680 42.059 -0.056 0.000 1.249 310 L HN 0.338 nan 8.230 nan 0.000 0.431 311 G N 0.402 109.188 108.800 -0.024 0.000 2.736 311 G HA2 0.534 4.495 3.960 0.003 0.000 0.229 311 G HA3 0.534 4.495 3.960 0.003 0.000 0.229 311 G C -1.258 173.570 174.900 -0.120 0.000 1.380 311 G CA -0.264 44.850 45.100 0.024 0.000 1.040 311 G HN 0.619 nan 8.290 nan 0.000 0.568 312 H N -2.631 116.493 119.070 0.089 0.000 2.865 312 H HA 0.491 5.049 4.556 0.002 0.000 0.372 312 H C -1.876 173.540 175.328 0.147 0.000 1.173 312 H CA -0.414 55.706 56.048 0.120 0.000 1.147 312 H CB 2.321 32.117 29.762 0.056 0.000 1.805 312 H HN 0.459 nan 8.280 nan 0.000 0.553 313 Y N 1.502 121.934 120.300 0.221 0.000 2.363 313 Y HA 0.421 4.972 4.550 0.002 0.000 0.325 313 Y C 0.835 176.839 175.900 0.174 0.000 0.984 313 Y CA 0.563 58.768 58.100 0.174 0.000 1.248 313 Y CB 0.368 38.925 38.460 0.161 0.000 1.116 313 Y HN 1.026 nan 8.280 nan 0.000 0.470 314 G N 3.067 111.817 108.800 -0.084 0.000 2.566 314 G HA2 -0.360 3.601 3.960 0.003 0.000 0.280 314 G HA3 -0.360 3.601 3.960 0.003 0.000 0.280 314 G C 0.951 175.798 174.900 -0.088 0.000 1.225 314 G CA 0.307 45.322 45.100 -0.142 0.000 0.966 314 G HN 1.328 nan 8.290 nan 0.000 0.560 315 A N -1.313 121.359 122.820 -0.248 0.000 2.168 315 A HA 0.462 4.784 4.320 0.003 0.000 0.215 315 A C 0.762 178.292 177.584 -0.090 0.000 1.152 315 A CA 1.627 53.487 52.037 -0.296 0.000 0.716 315 A CB -0.159 18.529 19.000 -0.519 0.000 0.794 315 A HN 0.792 nan 8.150 nan 0.000 0.465 316 Y N -1.192 119.293 120.300 0.309 0.000 2.361 316 Y HA 0.420 4.972 4.550 0.002 0.000 0.332 316 Y C 0.878 176.934 175.900 0.259 0.000 1.101 316 Y CA -2.074 56.216 58.100 0.317 0.000 1.137 316 Y CB 0.212 38.868 38.460 0.327 0.000 1.207 316 Y HN 0.105 nan 8.280 nan 0.000 0.463 317 c N 2.610 121.376 118.600 0.277 0.000 2.703 317 c HA 0.488 5.060 4.570 0.003 0.000 0.411 317 c C 0.534 174.709 174.090 0.142 0.000 1.290 317 c CA -0.793 55.499 56.329 -0.062 0.000 2.054 317 c CB -1.482 40.981 42.510 -0.079 0.000 2.732 317 c HN 0.999 nan 8.230 nan 0.000 0.650 318 c N 1.369 120.009 118.600 0.067 0.000 3.285 318 c HA 0.855 5.427 4.570 0.003 0.000 0.325 318 c C -1.132 173.013 174.090 0.092 0.000 1.304 318 c CA -0.674 55.743 56.329 0.147 0.000 1.319 318 c CB 1.123 43.751 42.510 0.196 0.000 1.640 318 c HN 0.871 nan 8.230 nan 0.000 0.477 319 E N 0.139 120.410 120.200 0.119 0.000 2.288 319 E HA 0.476 4.828 4.350 0.003 0.000 0.268 319 E C -1.224 175.484 176.600 0.181 0.000 0.885 319 E CA -0.202 56.259 56.400 0.102 0.000 0.767 319 E CB 1.391 31.128 29.700 0.062 0.000 1.220 319 E HN 0.673 nan 8.360 nan 0.000 0.427 320 D N 4.472 124.965 120.400 0.155 0.000 2.359 320 D HA 0.125 4.767 4.640 0.003 0.000 0.250 320 D C -0.305 176.101 176.300 0.176 0.000 1.264 320 D CA 0.289 54.432 54.000 0.239 0.000 0.911 320 D CB 0.402 41.292 40.800 0.150 0.000 1.056 320 D HN 0.355 nan 8.370 nan 0.000 0.499 321 L N 4.932 126.301 121.223 0.243 0.000 2.709 321 L HA 0.237 4.579 4.340 0.003 0.000 0.236 321 L C -1.894 174.777 176.870 -0.333 0.000 1.266 321 L CA -1.450 53.369 54.840 -0.036 0.000 0.987 321 L CB 0.759 42.810 42.059 -0.012 0.000 1.306 321 L HN 0.068 nan 8.230 nan 0.000 0.467 322 P HA 0.188 nan 4.420 nan 0.000 0.317 322 P C 0.763 178.077 177.300 0.024 0.000 1.316 322 P CA 0.325 63.411 63.100 -0.023 0.000 0.744 322 P CB 0.642 32.427 31.700 0.143 0.000 1.521 323 A N -0.160 122.655 122.820 -0.008 0.000 5.668 323 A HA -0.192 4.130 4.320 0.003 0.000 0.317 323 A C -1.345 176.111 177.584 -0.214 0.000 1.826 323 A CA 1.949 53.911 52.037 -0.125 0.000 0.735 323 A CB -3.238 15.635 19.000 -0.212 0.000 1.336 323 A HN 0.640 nan 8.150 nan 0.000 0.396 324 P HA 0.377 nan 4.420 nan 0.000 0.263 324 P C 0.790 177.926 177.300 -0.274 0.000 1.448 324 P CA 0.249 63.172 63.100 -0.294 0.000 0.983 324 P CB -0.138 31.393 31.700 -0.281 0.000 1.481 325 F N 1.603 121.495 119.950 -0.097 0.000 2.134 325 F HA -0.118 4.411 4.527 0.003 0.000 0.299 325 F C 2.660 178.404 175.800 -0.094 0.000 1.097 325 F CA 1.654 59.602 58.000 -0.087 0.000 1.264 325 F CB -1.552 37.398 39.000 -0.083 0.000 1.001 325 F HN 0.003 nan 8.300 nan 0.000 0.479 326 A N 0.073 122.916 122.820 0.038 0.000 1.877 326 A HA -0.187 4.134 4.320 0.003 0.000 0.216 326 A C 2.050 179.619 177.584 -0.025 0.000 1.186 326 A CA 2.024 54.055 52.037 -0.010 0.000 0.620 326 A CB -0.894 18.060 19.000 -0.076 0.000 0.822 326 A HN 0.295 nan 8.150 nan 0.000 0.443 327 D N -0.535 119.827 120.400 -0.064 0.000 2.149 327 D HA -0.135 4.507 4.640 0.003 0.000 0.198 327 D C 2.163 178.433 176.300 -0.050 0.000 0.990 327 D CA 1.159 55.109 54.000 -0.083 0.000 0.839 327 D CB -0.327 40.414 40.800 -0.099 0.000 0.948 327 D HN 0.449 nan 8.370 nan 0.000 0.460 328 R N 0.136 120.614 120.500 -0.036 0.000 2.092 328 R HA 0.007 4.349 4.340 0.003 0.000 0.231 328 R C 2.591 178.895 176.300 0.006 0.000 1.119 328 R CA 0.426 56.516 56.100 -0.017 0.000 0.970 328 R CB -0.247 30.044 30.300 -0.015 0.000 0.864 328 R HN 0.202 nan 8.270 nan 0.000 0.440 329 L N 0.362 121.597 121.223 0.021 0.000 2.046 329 L HA -0.207 4.134 4.340 0.003 0.000 0.208 329 L C 2.302 179.189 176.870 0.027 0.000 1.077 329 L CA 1.359 56.212 54.840 0.023 0.000 0.747 329 L CB -0.320 41.757 42.059 0.029 0.000 0.896 329 L HN 0.208 nan 8.230 nan 0.000 0.432 330 I N -0.482 120.104 120.570 0.025 0.000 2.202 330 I HA -0.255 3.916 4.170 0.003 0.000 0.242 330 I C 2.787 178.951 176.117 0.078 0.000 1.091 330 I CA 1.165 62.497 61.300 0.053 0.000 1.368 330 I CB -0.433 37.561 38.000 -0.009 0.000 1.058 330 I HN 0.174 nan 8.210 nan 0.000 0.410 331 A N 0.833 123.677 122.820 0.040 0.000 1.877 331 A HA -0.150 4.172 4.320 0.003 0.000 0.216 331 A C 2.238 179.869 177.584 0.079 0.000 1.186 331 A CA 1.481 53.555 52.037 0.060 0.000 0.620 331 A CB -0.926 18.096 19.000 0.036 0.000 0.822 331 A HN 0.404 nan 8.150 nan 0.000 0.443 332 L N -0.479 120.769 121.223 0.042 0.000 2.478 332 L HA -0.013 4.328 4.340 0.003 0.000 0.223 332 L C 2.574 179.437 176.870 -0.011 0.000 1.140 332 L CA 0.440 55.289 54.840 0.015 0.000 0.842 332 L CB -0.492 41.542 42.059 -0.040 0.000 0.953 332 L HN 0.502 nan 8.230 nan 0.000 0.452 333 G N -1.162 107.631 108.800 -0.012 0.000 2.448 333 G HA2 -0.167 3.794 3.960 0.003 0.000 0.219 333 G HA3 -0.167 3.794 3.960 0.003 0.000 0.219 333 G C 0.753 175.382 174.900 -0.451 0.000 1.127 333 G CA 0.437 45.453 45.100 -0.140 0.000 0.766 333 G HN 0.455 nan 8.290 nan 0.000 0.552 334 H N -1.256 117.809 119.070 -0.008 0.000 2.490 334 H HA 0.138 4.695 4.556 0.002 0.000 0.230 334 H C -1.051 174.045 175.328 -0.387 0.000 1.417 334 H CA -0.628 55.309 56.048 -0.185 0.000 1.449 334 H CB 0.213 29.854 29.762 -0.202 0.000 1.649 334 H HN 0.330 nan 8.280 nan 0.000 0.519 335 H N 2.573 121.534 119.070 -0.182 0.000 2.855 335 H HA 0.186 4.743 4.556 0.002 0.000 0.238 335 H C -0.375 174.887 175.328 -0.110 0.000 1.847 335 H CA -0.069 55.889 56.048 -0.150 0.000 1.368 335 H CB -0.442 29.279 29.762 -0.068 0.000 1.758 335 H HN 0.675 nan 8.280 nan 0.000 0.546 336 H N -0.638 118.266 119.070 -0.276 0.000 2.967 336 H HA 0.223 4.781 4.556 0.003 0.000 0.318 336 H C -0.598 174.535 175.328 -0.325 0.000 1.375 336 H CA -1.013 54.852 56.048 -0.307 0.000 1.132 336 H CB 0.267 29.914 29.762 -0.192 0.000 1.848 336 H HN 0.472 nan 8.280 nan 0.000 0.524 337 H N -0.723 118.230 119.070 -0.196 0.000 2.745 337 H HA 0.215 4.772 4.556 0.002 0.000 0.373 337 H C -0.580 174.555 175.328 -0.322 0.000 1.226 337 H CA -0.671 55.196 56.048 -0.303 0.000 1.435 337 H CB 0.588 30.272 29.762 -0.130 0.000 1.461 337 H HN 0.554 nan 8.280 nan 0.000 0.616 338 H N 1.281 120.365 119.070 0.023 0.000 2.668 338 H HA 0.133 4.691 4.556 0.002 0.000 0.303 338 H C 0.044 175.324 175.328 -0.081 0.000 1.074 338 H CA -0.262 55.774 56.048 -0.020 0.000 1.406 338 H CB 0.297 30.067 29.762 0.013 0.000 1.442 338 H HN 0.671 nan 8.280 nan 0.000 0.482 339 H N 0.000 119.175 119.070 0.176 0.000 2.539 339 H HA 0.000 4.558 4.556 0.003 0.000 0.296 339 H CA 0.000 56.081 56.048 0.056 0.000 1.023 339 H CB 0.000 29.806 29.762 0.073 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496