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 3p4p_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 E N 0.388 120.568 120.200 -0.032 0.000 2.166 2 E HA 0.665 5.011 4.350 -0.005 0.000 0.275 2 E C -0.659 175.901 176.600 -0.066 0.000 0.941 2 E CA -0.167 56.211 56.400 -0.038 0.000 0.784 2 E CB 1.440 31.122 29.700 -0.030 0.000 1.115 2 E HN 0.559 nan 8.360 nan 0.000 0.399 3 M N 2.458 122.012 119.600 -0.076 0.000 2.209 3 M HA 0.287 4.764 4.480 -0.005 0.000 0.355 3 M C -0.590 175.609 176.300 -0.169 0.000 1.171 3 M CA -0.877 54.341 55.300 -0.136 0.000 1.069 3 M CB 0.870 33.397 32.600 -0.122 0.000 1.622 3 M HN 0.230 nan 8.290 nan 0.000 0.459 4 K N 2.393 122.622 120.400 -0.286 0.000 2.436 4 K HA 0.099 4.416 4.320 -0.005 0.000 0.275 4 K C -0.557 175.906 176.600 -0.228 0.000 0.999 4 K CA 0.063 56.183 56.287 -0.279 0.000 0.980 4 K CB 0.109 32.371 32.500 -0.397 0.000 0.919 4 K HN 0.424 nan 8.250 nan 0.000 0.484 5 N N 0.872 119.572 118.700 0.001 0.000 2.458 5 N HA 0.608 5.344 4.740 -0.005 0.000 0.271 5 N C -1.396 174.300 175.510 0.309 0.000 1.210 5 N CA -0.655 52.472 53.050 0.129 0.000 0.978 5 N CB 0.660 39.192 38.487 0.075 0.000 1.206 5 N HN 0.358 nan 8.380 nan 0.000 0.536 6 L N 0.349 121.712 121.223 0.234 0.000 2.493 6 L HA 0.425 4.762 4.340 -0.005 0.000 0.265 6 L C -1.252 175.672 176.870 0.090 0.000 0.954 6 L CA -0.745 54.179 54.840 0.141 0.000 0.844 6 L CB 1.646 43.668 42.059 -0.062 0.000 1.302 6 L HN 0.364 nan 8.230 nan 0.000 0.405 7 K N 5.121 125.579 120.400 0.097 0.000 2.263 7 K HA 0.605 4.922 4.320 -0.005 0.000 0.282 7 K C -1.322 175.361 176.600 0.138 0.000 1.089 7 K CA 0.027 56.393 56.287 0.133 0.000 0.907 7 K CB 0.240 32.816 32.500 0.128 0.000 1.148 7 K HN 0.556 nan 8.250 nan 0.000 0.470 8 I N 3.498 124.147 120.570 0.132 0.000 2.404 8 I HA 0.245 4.412 4.170 -0.005 0.000 0.293 8 I C -0.080 176.061 176.117 0.039 0.000 0.992 8 I CA -0.815 60.523 61.300 0.063 0.000 1.149 8 I CB 1.801 39.801 38.000 0.000 0.000 1.315 8 I HN 0.629 nan 8.210 nan 0.000 0.446 9 E N 6.974 127.109 120.200 -0.108 0.000 2.113 9 E HA 0.499 4.846 4.350 -0.005 0.000 0.273 9 E C -1.732 174.693 176.600 -0.291 0.000 0.924 9 E CA -0.539 55.573 56.400 -0.480 0.000 0.764 9 E CB 1.603 30.871 29.700 -0.719 0.000 1.104 9 E HN 0.382 nan 8.360 nan 0.000 0.406 10 V N 4.339 124.125 119.914 -0.215 0.000 2.513 10 V HA 0.264 4.381 4.120 -0.005 0.000 0.299 10 V C -0.106 175.899 176.094 -0.148 0.000 1.035 10 V CA -0.986 61.245 62.300 -0.116 0.000 0.889 10 V CB 1.789 33.598 31.823 -0.024 0.000 0.988 10 V HN 0.570 nan 8.190 nan 0.000 0.440 11 V N 5.945 125.782 119.914 -0.129 0.000 2.368 11 V HA 0.434 4.551 4.120 -0.005 0.000 0.266 11 V C 0.336 176.359 176.094 -0.117 0.000 1.045 11 V CA -0.592 61.628 62.300 -0.134 0.000 0.899 11 V CB 0.756 32.526 31.823 -0.087 0.000 1.006 11 V HN 0.747 nan 8.190 nan 0.000 0.470 12 R N 3.571 123.927 120.500 -0.240 0.000 2.573 12 R HA 0.558 4.895 4.340 -0.005 0.000 0.272 12 R C -1.062 175.162 176.300 -0.128 0.000 1.009 12 R CA -0.799 55.172 56.100 -0.215 0.000 1.059 12 R CB 1.636 31.738 30.300 -0.330 0.000 1.112 12 R HN 0.698 nan 8.270 nan 0.000 0.517 13 Y N 0.917 121.155 120.300 -0.103 0.000 2.265 13 Y HA 0.144 4.690 4.550 -0.005 0.000 0.324 13 Y C -1.545 174.386 175.900 0.051 0.000 1.197 13 Y CA -0.794 57.313 58.100 0.011 0.000 1.318 13 Y CB 0.715 39.182 38.460 0.012 0.000 1.223 13 Y HN 0.578 nan 8.280 nan 0.000 0.419 14 N N 7.744 126.188 118.700 -0.427 0.000 2.434 14 N HA 0.416 5.153 4.740 -0.005 0.000 0.272 14 N C -2.088 172.991 175.510 -0.718 0.000 1.040 14 N CA -2.496 50.297 53.050 -0.429 0.000 0.956 14 N CB 1.943 40.335 38.487 -0.158 0.000 1.108 14 N HN 0.374 nan 8.380 nan 0.000 0.481 15 P HA -0.026 nan 4.420 nan 0.000 0.225 15 P C 0.401 177.616 177.300 -0.141 0.000 1.156 15 P CA 0.938 63.837 63.100 -0.335 0.000 0.787 15 P CB 0.634 32.294 31.700 -0.067 0.000 0.802 16 E N -0.349 119.779 120.200 -0.120 0.000 2.107 16 E HA -0.054 4.293 4.350 -0.005 0.000 0.191 16 E C 1.749 178.313 176.600 -0.061 0.000 0.982 16 E CA 0.961 57.323 56.400 -0.064 0.000 0.809 16 E CB -0.007 29.663 29.700 -0.049 0.000 0.756 16 E HN 0.089 nan 8.360 nan 0.000 0.459 17 V N 0.664 120.526 119.914 -0.088 0.000 3.212 17 V HA 0.016 4.133 4.120 -0.005 0.000 0.244 17 V C -0.075 175.984 176.094 -0.058 0.000 1.151 17 V CA 0.417 62.681 62.300 -0.059 0.000 1.119 17 V CB 0.385 32.182 31.823 -0.043 0.000 0.838 17 V HN 0.059 nan 8.190 nan 0.000 0.470 18 D N -0.271 120.067 120.400 -0.103 0.000 2.193 18 D HA 0.315 4.951 4.640 -0.005 0.000 0.249 18 D C 1.085 177.426 176.300 0.068 0.000 1.034 18 D CA 0.355 54.339 54.000 -0.027 0.000 0.902 18 D CB 2.040 42.853 40.800 0.021 0.000 1.182 18 D HN 0.065 nan 8.370 nan 0.000 0.436 19 T N -0.672 113.952 114.554 0.116 0.000 2.976 19 T HA 0.354 4.701 4.350 -0.005 0.000 0.257 19 T C 0.383 175.216 174.700 0.221 0.000 1.051 19 T CA 0.879 63.059 62.100 0.135 0.000 1.141 19 T CB 0.171 69.084 68.868 0.075 0.000 0.881 19 T HN 0.470 nan 8.240 nan 0.000 0.461 20 A N 0.864 123.849 122.820 0.275 0.000 2.609 20 A HA 0.756 5.072 4.320 -0.005 0.000 0.291 20 A C -3.066 174.763 177.584 0.409 0.000 1.096 20 A CA -1.676 50.523 52.037 0.269 0.000 0.684 20 A CB 0.844 19.920 19.000 0.128 0.000 1.282 20 A HN 0.220 nan 8.150 nan 0.000 0.412 21 P HA 0.479 nan 4.420 nan 0.000 0.270 21 P C -1.006 176.446 177.300 0.253 0.000 1.223 21 P CA 0.520 63.788 63.100 0.280 0.000 0.785 21 P CB 0.269 31.976 31.700 0.011 0.000 0.923 22 H N -3.146 115.993 119.070 0.115 0.000 3.046 22 H HA 0.634 5.186 4.556 -0.005 0.000 0.361 22 H C -1.289 174.062 175.328 0.038 0.000 1.235 22 H CA -1.003 55.089 56.048 0.072 0.000 1.146 22 H CB 0.467 30.277 29.762 0.080 0.000 1.859 22 H HN 0.055 nan 8.280 nan 0.000 0.548 23 S N 1.020 116.739 115.700 0.032 0.000 2.475 23 S HA 0.689 5.155 4.470 -0.005 0.000 0.281 23 S C 0.027 174.538 174.600 -0.149 0.000 1.198 23 S CA -0.243 57.866 58.200 -0.152 0.000 1.063 23 S CB 1.048 64.133 63.200 -0.190 0.000 0.972 23 S HN 0.872 nan 8.310 nan 0.000 0.486 24 A N 2.501 125.160 122.820 -0.269 0.000 2.282 24 A HA 0.923 5.240 4.320 -0.005 0.000 0.324 24 A C -1.065 176.121 177.584 -0.663 0.000 1.119 24 A CA -0.652 51.234 52.037 -0.250 0.000 0.880 24 A CB 0.558 19.483 19.000 -0.124 0.000 1.294 24 A HN 0.651 nan 8.150 nan 0.000 0.493 25 F N -0.856 118.790 119.950 -0.506 0.000 2.569 25 F HA 0.607 5.131 4.527 -0.005 0.000 0.312 25 F C -1.128 174.273 175.800 -0.666 0.000 1.109 25 F CA -0.074 57.700 58.000 -0.376 0.000 0.919 25 F CB 2.050 40.942 39.000 -0.180 0.000 1.211 25 F HN 0.453 nan 8.300 nan 0.000 0.446 26 Y N 0.807 121.200 120.300 0.155 0.000 2.457 26 Y HA 0.380 4.927 4.550 -0.005 0.000 0.343 26 Y C -0.326 175.634 175.900 0.101 0.000 0.994 26 Y CA -1.101 57.065 58.100 0.111 0.000 1.031 26 Y CB 1.965 40.463 38.460 0.063 0.000 1.246 26 Y HN 0.418 nan 8.280 nan 0.000 0.449 27 E N 2.845 123.194 120.200 0.248 0.000 2.146 27 E HA 0.487 4.834 4.350 -0.005 0.000 0.282 27 E C -1.235 175.444 176.600 0.131 0.000 0.989 27 E CA -0.480 56.018 56.400 0.163 0.000 0.799 27 E CB 2.002 31.779 29.700 0.128 0.000 1.088 27 E HN 0.331 nan 8.360 nan 0.000 0.397 28 V N 5.673 125.610 119.914 0.038 0.000 2.531 28 V HA 0.316 4.433 4.120 -0.005 0.000 0.301 28 V C -2.240 173.783 176.094 -0.119 0.000 1.034 28 V CA -2.055 60.145 62.300 -0.166 0.000 0.865 28 V CB 1.864 33.581 31.823 -0.176 0.000 0.995 28 V HN 0.542 nan 8.190 nan 0.000 0.424 29 P HA 0.389 nan 4.420 nan 0.000 0.274 29 P C -1.515 175.792 177.300 0.011 0.000 1.237 29 P CA -0.034 63.002 63.100 -0.106 0.000 0.793 29 P CB 0.626 32.234 31.700 -0.154 0.000 0.977 30 Y N -1.225 119.011 120.300 -0.107 0.000 2.656 30 Y HA 0.660 5.206 4.550 -0.005 0.000 0.334 30 Y C -1.149 174.735 175.900 -0.026 0.000 1.179 30 Y CA -1.131 56.927 58.100 -0.069 0.000 1.050 30 Y CB 0.707 39.137 38.460 -0.050 0.000 1.308 30 Y HN 0.388 nan 8.280 nan 0.000 0.456 31 D N 0.681 121.124 120.400 0.071 0.000 2.784 31 D HA 0.593 5.230 4.640 -0.005 0.000 0.256 31 D C 0.489 176.890 176.300 0.169 0.000 1.129 31 D CA -0.476 53.530 54.000 0.009 0.000 1.102 31 D CB 0.758 41.553 40.800 -0.009 0.000 1.330 31 D HN 0.770 nan 8.370 nan 0.000 0.626 32 A N -1.111 121.768 122.820 0.098 0.000 2.206 32 A HA 0.121 4.438 4.320 -0.005 0.000 0.211 32 A C 1.463 179.110 177.584 0.104 0.000 1.158 32 A CA 1.502 53.602 52.037 0.105 0.000 0.761 32 A CB -1.030 17.993 19.000 0.038 0.000 0.801 32 A HN 0.621 nan 8.150 nan 0.000 0.473 33 T N -4.302 110.334 114.554 0.137 0.000 3.085 33 T HA 0.182 4.529 4.350 -0.005 0.000 0.264 33 T C 0.306 175.183 174.700 0.293 0.000 1.019 33 T CA 0.162 62.367 62.100 0.174 0.000 0.910 33 T CB -0.176 68.758 68.868 0.109 0.000 1.059 33 T HN 0.065 nan 8.240 nan 0.000 0.542 34 T N 3.858 118.578 114.554 0.277 0.000 2.723 34 T HA 0.483 4.829 4.350 -0.005 0.000 0.297 34 T C 0.458 175.215 174.700 0.095 0.000 0.925 34 T CA -0.462 61.739 62.100 0.168 0.000 1.030 34 T CB 0.826 69.780 68.868 0.144 0.000 0.905 34 T HN 0.594 nan 8.240 nan 0.000 0.502 35 S N 3.596 119.238 115.700 -0.098 0.000 2.632 35 S HA 0.298 4.765 4.470 -0.005 0.000 0.271 35 S C 1.424 175.826 174.600 -0.329 0.000 1.260 35 S CA -0.950 56.990 58.200 -0.435 0.000 1.010 35 S CB 0.685 63.540 63.200 -0.575 0.000 0.965 35 S HN 0.460 nan 8.310 nan 0.000 0.534 36 L N 1.701 122.694 121.223 -0.384 0.000 2.013 36 L HA -0.083 4.253 4.340 -0.005 0.000 0.212 36 L C 2.154 178.819 176.870 -0.341 0.000 1.073 36 L CA 1.985 56.621 54.840 -0.340 0.000 0.753 36 L CB -1.365 40.484 42.059 -0.351 0.000 0.890 36 L HN 0.852 nan 8.230 nan 0.000 0.432 37 L N -0.243 120.775 121.223 -0.342 0.000 2.043 37 L HA -0.256 4.081 4.340 -0.005 0.000 0.212 37 L C 2.105 178.758 176.870 -0.361 0.000 1.075 37 L CA 2.116 56.737 54.840 -0.366 0.000 0.752 37 L CB -1.084 40.807 42.059 -0.279 0.000 0.891 37 L HN 0.372 nan 8.230 nan 0.000 0.432 38 D N -0.178 120.064 120.400 -0.264 0.000 2.097 38 D HA -0.169 4.468 4.640 -0.005 0.000 0.195 38 D C 2.174 178.384 176.300 -0.151 0.000 0.989 38 D CA 1.688 55.580 54.000 -0.180 0.000 0.827 38 D CB -0.229 40.508 40.800 -0.105 0.000 0.966 38 D HN 0.528 nan 8.370 nan 0.000 0.456 39 A N 0.678 123.388 122.820 -0.183 0.000 1.930 39 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 39 A C 2.429 179.905 177.584 -0.180 0.000 1.175 39 A CA 0.660 52.604 52.037 -0.155 0.000 0.627 39 A CB -0.700 18.184 19.000 -0.194 0.000 0.815 39 A HN 0.184 nan 8.150 nan 0.000 0.443 40 L N -0.679 120.332 121.223 -0.353 0.000 2.012 40 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 40 L C 2.813 179.434 176.870 -0.415 0.000 1.073 40 L CA 1.431 55.939 54.840 -0.553 0.000 0.748 40 L CB -0.873 40.566 42.059 -1.033 0.000 0.891 40 L HN 0.518 nan 8.230 nan 0.000 0.431 41 G N -1.559 107.053 108.800 -0.313 0.000 2.422 41 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.218 41 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.218 41 G C 1.457 176.324 174.900 -0.055 0.000 1.140 41 G CA 0.642 45.670 45.100 -0.121 0.000 0.775 41 G HN 0.384 nan 8.290 nan 0.000 0.545 42 Y N 0.938 121.145 120.300 -0.155 0.000 2.163 42 Y HA -0.099 4.447 4.550 -0.005 0.000 0.288 42 Y C 2.594 178.431 175.900 -0.106 0.000 1.136 42 Y CA 0.988 59.026 58.100 -0.102 0.000 1.147 42 Y CB 0.005 38.412 38.460 -0.088 0.000 0.987 42 Y HN 0.070 nan 8.280 nan 0.000 0.509 43 I N 1.292 121.906 120.570 0.073 0.000 2.118 43 I HA -0.353 3.814 4.170 -0.005 0.000 0.241 43 I C 2.415 178.418 176.117 -0.190 0.000 1.070 43 I CA 1.840 63.065 61.300 -0.126 0.000 1.327 43 I CB -1.521 36.231 38.000 -0.413 0.000 1.034 43 I HN 0.280 nan 8.210 nan 0.000 0.405 44 K N 0.427 120.748 120.400 -0.131 0.000 2.103 44 K HA -0.220 4.097 4.320 -0.005 0.000 0.207 44 K C 1.719 178.269 176.600 -0.084 0.000 1.048 44 K CA 1.750 58.003 56.287 -0.058 0.000 0.930 44 K CB 0.010 32.559 32.500 0.082 0.000 0.716 44 K HN 0.216 nan 8.250 nan 0.000 0.444 45 D N 0.205 120.521 120.400 -0.140 0.000 2.097 45 D HA -0.098 4.539 4.640 -0.005 0.000 0.197 45 D C 1.183 177.374 176.300 -0.182 0.000 0.984 45 D CA 1.311 55.218 54.000 -0.156 0.000 0.826 45 D CB -0.085 40.590 40.800 -0.208 0.000 0.973 45 D HN 0.460 nan 8.370 nan 0.000 0.460 46 N N -0.791 117.736 118.700 -0.287 0.000 2.227 46 N HA 0.143 4.880 4.740 -0.005 0.000 0.196 46 N C 1.268 176.717 175.510 -0.102 0.000 1.142 46 N CA 0.155 53.072 53.050 -0.221 0.000 0.887 46 N CB 1.237 39.536 38.487 -0.313 0.000 1.022 46 N HN 0.162 nan 8.380 nan 0.000 0.500 47 L N -0.644 120.535 121.223 -0.072 0.000 2.758 47 L HA 0.485 4.821 4.340 -0.005 0.000 0.234 47 L C 0.426 177.345 176.870 0.081 0.000 1.049 47 L CA -0.012 54.860 54.840 0.054 0.000 0.908 47 L CB 0.500 42.667 42.059 0.180 0.000 1.362 47 L HN -0.042 nan 8.230 nan 0.000 0.499 48 A N -0.064 122.752 122.820 -0.007 0.000 3.156 48 A HA 0.542 4.859 4.320 -0.005 0.000 0.311 48 A C -2.301 175.271 177.584 -0.019 0.000 1.129 48 A CA -0.643 51.403 52.037 0.015 0.000 0.809 48 A CB 0.213 19.219 19.000 0.010 0.000 1.257 48 A HN -0.108 nan 8.150 nan 0.000 0.491 49 P HA -0.154 nan 4.420 nan 0.000 0.223 49 P C 0.807 178.110 177.300 0.004 0.000 1.144 49 P CA 1.522 64.619 63.100 -0.005 0.000 0.783 49 P CB 0.184 31.882 31.700 -0.004 0.000 0.771 50 D N -1.219 119.190 120.400 0.015 0.000 2.319 50 D HA -0.034 4.603 4.640 -0.005 0.000 0.230 50 D C 0.339 176.655 176.300 0.026 0.000 1.094 50 D CA -0.144 53.867 54.000 0.018 0.000 0.856 50 D CB -0.471 40.344 40.800 0.025 0.000 0.915 50 D HN 0.079 nan 8.370 nan 0.000 0.517 51 L N 1.460 122.701 121.223 0.030 0.000 2.385 51 L HA 0.234 4.571 4.340 -0.005 0.000 0.281 51 L C -0.621 176.324 176.870 0.126 0.000 1.106 51 L CA -0.067 54.814 54.840 0.069 0.000 0.856 51 L CB 0.872 42.946 42.059 0.025 0.000 1.186 51 L HN -0.191 nan 8.230 nan 0.000 0.453 52 S N 5.619 121.384 115.700 0.109 0.000 2.449 52 S HA 0.757 5.224 4.470 -0.005 0.000 0.310 52 S C -1.200 173.486 174.600 0.142 0.000 1.096 52 S CA -0.316 57.903 58.200 0.032 0.000 1.095 52 S CB 0.888 64.090 63.200 0.002 0.000 1.007 52 S HN 0.566 nan 8.310 nan 0.000 0.474 53 Y N -0.078 120.250 120.300 0.047 0.000 2.624 53 Y HA 0.669 5.216 4.550 -0.004 0.000 0.334 53 Y C -0.859 175.127 175.900 0.143 0.000 1.155 53 Y CA -1.551 56.583 58.100 0.057 0.000 1.046 53 Y CB 0.856 39.324 38.460 0.013 0.000 1.316 53 Y HN 0.372 nan 8.280 nan 0.000 0.457 54 R N 2.332 122.979 120.500 0.245 0.000 2.486 54 R HA 0.555 4.892 4.340 -0.005 0.000 0.286 54 R C -1.220 175.316 176.300 0.393 0.000 0.999 54 R CA -0.485 55.722 56.100 0.178 0.000 0.993 54 R CB 1.472 31.792 30.300 0.034 0.000 1.084 54 R HN 0.934 nan 8.270 nan 0.000 0.487 55 W N -0.571 120.732 121.300 0.005 0.000 2.986 55 W HA 0.327 4.984 4.660 -0.004 0.000 0.345 55 W C -1.221 175.293 176.519 -0.008 0.000 1.191 55 W CA -0.703 56.657 57.345 0.024 0.000 1.170 55 W CB 0.764 30.286 29.460 0.103 0.000 1.438 55 W HN 0.590 nan 8.180 nan 0.000 0.567 56 S N -0.431 115.289 115.700 0.033 0.000 4.997 56 S HA -0.047 4.419 4.470 -0.005 0.000 0.169 56 S C 1.500 176.137 174.600 0.061 0.000 1.122 56 S CA 1.340 59.383 58.200 -0.260 0.000 1.305 56 S CB -0.893 62.149 63.200 -0.262 0.000 1.806 56 S HN 0.948 nan 8.310 nan 0.000 0.547 57 C N 3.247 122.598 119.300 0.085 0.000 2.446 57 C HA 0.414 4.871 4.460 -0.005 0.000 0.277 57 C C 1.482 176.560 174.990 0.147 0.000 1.275 57 C CA 1.403 60.475 59.018 0.090 0.000 1.727 57 C CB -1.563 26.209 27.740 0.052 0.000 2.010 57 C HN 0.824 nan 8.230 nan 0.000 0.486 58 R N -0.076 120.529 120.500 0.175 0.000 3.919 58 R HA -0.200 4.137 4.340 -0.005 0.000 0.412 58 R C 0.580 176.934 176.300 0.090 0.000 1.102 58 R CA 1.479 57.664 56.100 0.141 0.000 1.082 58 R CB -2.580 27.816 30.300 0.160 0.000 1.671 58 R HN 0.832 nan 8.270 nan 0.000 0.540 59 M N -3.176 116.472 119.600 0.081 0.000 2.511 59 M HA 0.599 5.076 4.480 -0.005 0.000 0.387 59 M C 0.462 176.800 176.300 0.062 0.000 1.112 59 M CA 0.232 55.575 55.300 0.073 0.000 0.921 59 M CB 1.678 34.319 32.600 0.069 0.000 1.501 59 M HN 0.241 nan 8.290 nan 0.000 0.538 60 A N 1.099 123.951 122.820 0.053 0.000 2.800 60 A HA -0.174 4.143 4.320 -0.005 0.000 0.292 60 A C 0.546 178.150 177.584 0.033 0.000 1.474 60 A CA 1.366 53.426 52.037 0.038 0.000 0.744 60 A CB -2.069 16.954 19.000 0.039 0.000 1.044 60 A HN 0.783 nan 8.150 nan 0.000 0.489 61 I N -1.409 119.181 120.570 0.034 0.000 4.228 61 I HA 0.046 4.213 4.170 -0.005 0.000 0.298 61 I C 2.149 178.277 176.117 0.018 0.000 1.206 61 I CA 1.214 62.530 61.300 0.027 0.000 1.322 61 I CB 0.423 38.441 38.000 0.031 0.000 1.411 61 I HN 1.003 nan 8.210 nan 0.000 0.454 62 C N 1.462 120.771 119.300 0.016 0.000 2.422 62 C HA 0.295 4.752 4.460 -0.005 0.000 0.286 62 C C 1.983 176.971 174.990 -0.003 0.000 1.412 62 C CA 0.152 59.170 59.018 0.001 0.000 1.786 62 C CB -1.891 25.843 27.740 -0.011 0.000 1.835 62 C HN 0.888 nan 8.230 nan 0.000 0.533 63 G N 0.962 109.762 108.800 0.001 0.000 2.198 63 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.260 63 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.260 63 G C 0.844 175.723 174.900 -0.036 0.000 1.025 63 G CA 1.123 46.214 45.100 -0.015 0.000 0.769 63 G HN 1.307 nan 8.290 nan 0.000 0.507 64 S N -1.569 114.122 115.700 -0.015 0.000 2.492 64 S HA 0.029 4.496 4.470 -0.005 0.000 0.218 64 S C 2.146 176.754 174.600 0.013 0.000 1.016 64 S CA 1.162 59.349 58.200 -0.021 0.000 0.916 64 S CB -0.477 62.705 63.200 -0.029 0.000 0.791 64 S HN 1.262 nan 8.310 nan 0.000 0.513 65 C N 2.780 122.108 119.300 0.046 0.000 2.511 65 C HA 0.542 4.999 4.460 -0.005 0.000 0.300 65 C C 1.371 176.356 174.990 -0.009 0.000 1.393 65 C CA -1.339 57.713 59.018 0.056 0.000 1.637 65 C CB -2.340 25.427 27.740 0.046 0.000 1.637 65 C HN 0.527 nan 8.230 nan 0.000 0.595 66 G N 1.950 110.726 108.800 -0.040 0.000 2.354 66 G HA2 0.497 4.453 3.960 -0.005 0.000 0.266 66 G HA3 0.497 4.453 3.960 -0.005 0.000 0.266 66 G C -0.431 174.443 174.900 -0.044 0.000 1.242 66 G CA -0.110 44.956 45.100 -0.057 0.000 0.923 66 G HN 0.758 nan 8.290 nan 0.000 0.476 67 M N 1.961 121.540 119.600 -0.036 0.000 2.721 67 M HA 0.566 5.042 4.480 -0.005 0.000 0.271 67 M C -0.945 175.346 176.300 -0.015 0.000 1.259 67 M CA -1.213 54.073 55.300 -0.023 0.000 0.835 67 M CB 1.846 34.419 32.600 -0.046 0.000 1.689 67 M HN 0.158 nan 8.290 nan 0.000 0.470 68 M N 2.529 122.131 119.600 0.002 0.000 2.217 68 M HA 0.496 4.973 4.480 -0.005 0.000 0.354 68 M C -0.807 175.478 176.300 -0.025 0.000 1.225 68 M CA -0.421 54.887 55.300 0.013 0.000 1.137 68 M CB 0.489 33.110 32.600 0.034 0.000 1.576 68 M HN 0.568 nan 8.290 nan 0.000 0.461 69 V N 3.940 123.846 119.914 -0.013 0.000 2.482 69 V HA 0.289 4.406 4.120 -0.005 0.000 0.295 69 V C 0.043 176.167 176.094 0.051 0.000 1.026 69 V CA -1.028 61.237 62.300 -0.058 0.000 0.856 69 V CB 1.394 33.123 31.823 -0.156 0.000 1.001 69 V HN 0.915 nan 8.190 nan 0.000 0.424 70 N N 4.546 123.280 118.700 0.057 0.000 2.707 70 N HA -0.234 4.503 4.740 -0.005 0.000 0.253 70 N C 0.796 176.370 175.510 0.108 0.000 0.998 70 N CA 1.240 54.360 53.050 0.116 0.000 0.751 70 N CB -1.000 37.621 38.487 0.222 0.000 0.920 70 N HN 0.941 nan 8.380 nan 0.000 0.539 71 N N -3.594 115.155 118.700 0.081 0.000 2.909 71 N HA -0.198 4.539 4.740 -0.005 0.000 0.242 71 N C -0.794 174.791 175.510 0.125 0.000 0.975 71 N CA 1.275 54.377 53.050 0.087 0.000 0.921 71 N CB -0.859 37.673 38.487 0.075 0.000 1.112 71 N HN 0.223 nan 8.380 nan 0.000 0.581 72 V N 1.292 121.286 119.914 0.135 0.000 2.483 72 V HA 0.419 4.536 4.120 -0.005 0.000 0.295 72 V C -2.126 174.032 176.094 0.106 0.000 1.035 72 V CA -1.356 61.044 62.300 0.165 0.000 0.896 72 V CB 1.899 33.829 31.823 0.179 0.000 0.986 72 V HN -0.153 nan 8.190 nan 0.000 0.447 73 P HA 0.344 nan 4.420 nan 0.000 0.271 73 P C -0.798 176.508 177.300 0.010 0.000 1.226 73 P CA -0.044 63.080 63.100 0.039 0.000 0.765 73 P CB 0.404 32.114 31.700 0.016 0.000 0.835 74 K N 2.250 122.649 120.400 -0.003 0.000 2.536 74 K HA 0.461 4.778 4.320 -0.005 0.000 0.269 74 K C -0.886 175.690 176.600 -0.040 0.000 0.965 74 K CA -0.958 55.319 56.287 -0.017 0.000 0.860 74 K CB 1.796 34.291 32.500 -0.008 0.000 1.423 74 K HN 0.235 nan 8.250 nan 0.000 0.438 75 L N 2.286 123.483 121.223 -0.043 0.000 2.315 75 L HA 0.157 4.494 4.340 -0.005 0.000 0.283 75 L C 1.465 178.275 176.870 -0.100 0.000 1.089 75 L CA -0.148 54.659 54.840 -0.055 0.000 0.833 75 L CB 1.071 43.108 42.059 -0.036 0.000 1.170 75 L HN 0.959 nan 8.230 nan 0.000 0.442 76 A N 3.045 125.794 122.820 -0.118 0.000 1.958 76 A HA -0.248 4.069 4.320 -0.005 0.000 0.221 76 A C 2.204 179.646 177.584 -0.237 0.000 1.178 76 A CA 2.155 54.078 52.037 -0.190 0.000 0.642 76 A CB -0.898 17.989 19.000 -0.188 0.000 0.816 76 A HN 1.003 nan 8.150 nan 0.000 0.453 77 C N -2.413 116.792 119.300 -0.158 0.000 2.449 77 C HA 0.277 4.734 4.460 -0.005 0.000 0.283 77 C C 1.777 176.622 174.990 -0.241 0.000 1.453 77 C CA 1.122 60.041 59.018 -0.165 0.000 1.779 77 C CB -1.129 26.589 27.740 -0.038 0.000 1.779 77 C HN 0.451 nan 8.230 nan 0.000 0.546 78 K N 0.704 120.970 120.400 -0.224 0.000 2.478 78 K HA 0.251 4.568 4.320 -0.005 0.000 0.205 78 K C -0.304 176.152 176.600 -0.240 0.000 1.033 78 K CA 0.151 56.339 56.287 -0.166 0.000 1.091 78 K CB 0.258 32.774 32.500 0.028 0.000 0.844 78 K HN 0.436 nan 8.250 nan 0.000 0.507 79 T N 0.588 114.857 114.554 -0.476 0.000 2.797 79 T HA 0.480 4.827 4.350 -0.005 0.000 0.279 79 T C -1.043 173.332 174.700 -0.542 0.000 0.991 79 T CA -0.356 61.575 62.100 -0.281 0.000 0.979 79 T CB 0.610 69.341 68.868 -0.228 0.000 0.943 79 T HN -0.088 nan 8.240 nan 0.000 0.444 80 F N 2.166 122.147 119.950 0.051 0.000 2.482 80 F HA 0.428 4.952 4.527 -0.005 0.000 0.331 80 F C 1.324 177.159 175.800 0.059 0.000 1.115 80 F CA -1.199 56.822 58.000 0.035 0.000 0.955 80 F CB 1.192 40.227 39.000 0.058 0.000 1.136 80 F HN 0.361 nan 8.300 nan 0.000 0.452 81 L N 2.142 123.406 121.223 0.069 0.000 2.131 81 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 81 L C 2.448 179.254 176.870 -0.106 0.000 1.092 81 L CA 1.406 56.162 54.840 -0.140 0.000 0.759 81 L CB -0.611 41.176 42.059 -0.453 0.000 0.903 81 L HN 0.695 nan 8.230 nan 0.000 0.435 82 R N -0.195 120.346 120.500 0.069 0.000 2.105 82 R HA -0.161 4.176 4.340 -0.005 0.000 0.239 82 R C 1.248 177.619 176.300 0.117 0.000 1.135 82 R CA 1.611 57.803 56.100 0.153 0.000 0.967 82 R CB -0.631 29.790 30.300 0.201 0.000 0.861 82 R HN 0.230 nan 8.270 nan 0.000 0.442 83 D N -0.238 120.267 120.400 0.175 0.000 2.378 83 D HA -0.066 4.571 4.640 -0.005 0.000 0.227 83 D C -0.295 175.890 176.300 -0.191 0.000 1.012 83 D CA 0.894 54.920 54.000 0.043 0.000 0.905 83 D CB 0.184 41.042 40.800 0.098 0.000 0.895 83 D HN 0.372 nan 8.370 nan 0.000 0.532 84 Y N -0.626 119.654 120.300 -0.034 0.000 2.614 84 Y HA 0.082 4.629 4.550 -0.005 0.000 0.296 84 Y C 1.606 177.472 175.900 -0.056 0.000 0.942 84 Y CA -0.471 57.602 58.100 -0.045 0.000 1.111 84 Y CB 0.045 38.466 38.460 -0.065 0.000 1.182 84 Y HN -0.159 nan 8.280 nan 0.000 0.624 85 T N -3.881 110.704 114.554 0.052 0.000 2.833 85 T HA -0.147 4.200 4.350 -0.005 0.000 0.269 85 T C 1.195 175.932 174.700 0.062 0.000 1.054 85 T CA 1.789 63.926 62.100 0.061 0.000 1.135 85 T CB 0.115 69.028 68.868 0.074 0.000 0.869 85 T HN 0.147 nan 8.240 nan 0.000 0.466 86 D N 1.739 122.168 120.400 0.049 0.000 2.183 86 D HA 0.323 4.959 4.640 -0.005 0.000 0.203 86 D C 1.145 177.488 176.300 0.072 0.000 0.969 86 D CA 1.355 55.384 54.000 0.050 0.000 0.842 86 D CB -0.199 40.619 40.800 0.030 0.000 0.957 86 D HN 0.705 nan 8.370 nan 0.000 0.484 87 G N -0.805 108.056 108.800 0.101 0.000 2.358 87 G HA2 0.379 4.336 3.960 -0.005 0.000 0.301 87 G HA3 0.379 4.336 3.960 -0.005 0.000 0.301 87 G C -1.761 173.234 174.900 0.158 0.000 1.539 87 G CA -0.828 44.341 45.100 0.115 0.000 0.893 87 G HN 0.003 nan 8.290 nan 0.000 0.636 88 M N 1.230 120.886 119.600 0.093 0.000 2.206 88 M HA 0.559 5.036 4.480 -0.005 0.000 0.272 88 M C -1.384 174.897 176.300 -0.032 0.000 1.012 88 M CA -0.745 54.562 55.300 0.012 0.000 0.986 88 M CB 1.825 34.349 32.600 -0.127 0.000 1.740 88 M HN 0.477 nan 8.290 nan 0.000 0.472 89 K N 4.452 124.831 120.400 -0.035 0.000 2.358 89 K HA 0.676 4.993 4.320 -0.005 0.000 0.260 89 K C -1.854 174.692 176.600 -0.089 0.000 0.956 89 K CA -0.584 55.666 56.287 -0.061 0.000 0.834 89 K CB 1.702 34.192 32.500 -0.017 0.000 1.102 89 K HN 0.570 nan 8.250 nan 0.000 0.431 90 V N 4.002 123.845 119.914 -0.117 0.000 2.384 90 V HA 0.377 4.494 4.120 -0.005 0.000 0.287 90 V C -0.351 175.690 176.094 -0.089 0.000 1.020 90 V CA -0.702 61.527 62.300 -0.119 0.000 0.850 90 V CB 1.268 32.999 31.823 -0.153 0.000 0.987 90 V HN 0.837 nan 8.190 nan 0.000 0.436 91 E N 2.033 122.198 120.200 -0.059 0.000 2.320 91 E HA 0.781 5.128 4.350 -0.005 0.000 0.264 91 E C -0.286 176.305 176.600 -0.015 0.000 0.923 91 E CA -0.929 55.451 56.400 -0.034 0.000 0.796 91 E CB 2.392 32.082 29.700 -0.015 0.000 1.262 91 E HN 0.802 nan 8.360 nan 0.000 0.428 92 A N 1.188 124.008 122.820 0.001 0.000 2.406 92 A HA 0.177 4.494 4.320 -0.005 0.000 0.243 92 A C -0.281 177.337 177.584 0.056 0.000 1.082 92 A CA -0.295 51.756 52.037 0.023 0.000 0.786 92 A CB 0.142 19.159 19.000 0.029 0.000 1.029 92 A HN 0.480 nan 8.150 nan 0.000 0.495 93 L N 1.587 122.857 121.223 0.079 0.000 2.513 93 L HA 0.374 4.711 4.340 -0.005 0.000 0.272 93 L C 0.876 177.901 176.870 0.258 0.000 1.187 93 L CA 0.798 55.730 54.840 0.153 0.000 0.895 93 L CB -0.115 42.022 42.059 0.130 0.000 1.147 93 L HN 0.843 nan 8.230 nan 0.000 0.483 94 A N 4.370 127.315 122.820 0.209 0.000 2.425 94 A HA 0.338 4.655 4.320 -0.005 0.000 0.242 94 A C 0.950 178.619 177.584 0.142 0.000 1.077 94 A CA 0.231 52.360 52.037 0.153 0.000 0.781 94 A CB -0.030 19.040 19.000 0.116 0.000 1.020 94 A HN 0.971 nan 8.150 nan 0.000 0.494 95 N N -2.031 116.676 118.700 0.013 0.000 2.948 95 N HA -0.152 4.585 4.740 -0.005 0.000 0.239 95 N C -0.869 174.422 175.510 -0.366 0.000 0.954 95 N CA 1.759 54.706 53.050 -0.172 0.000 0.941 95 N CB -1.664 36.778 38.487 -0.075 0.000 1.101 95 N HN 0.512 nan 8.380 nan 0.000 0.579 96 F N 0.327 120.357 119.950 0.133 0.000 2.577 96 F HA 0.573 5.097 4.527 -0.005 0.000 0.318 96 F C -1.881 173.942 175.800 0.038 0.000 1.065 96 F CA -2.097 55.972 58.000 0.114 0.000 0.929 96 F CB 1.189 40.246 39.000 0.095 0.000 1.237 96 F HN -0.318 nan 8.300 nan 0.000 0.468 97 P HA 0.289 nan 4.420 nan 0.000 0.276 97 P C -0.539 176.810 177.300 0.081 0.000 1.230 97 P CA -0.062 63.099 63.100 0.102 0.000 0.776 97 P CB 0.518 32.276 31.700 0.097 0.000 0.888 98 I N 3.260 123.828 120.570 -0.003 0.000 2.379 98 I HA 0.061 4.228 4.170 -0.005 0.000 0.290 98 I C 1.463 177.617 176.117 0.062 0.000 1.063 98 I CA -0.149 61.142 61.300 -0.015 0.000 1.351 98 I CB 0.767 38.672 38.000 -0.159 0.000 1.410 98 I HN 0.349 nan 8.210 nan 0.000 0.505 99 E N 4.723 124.993 120.200 0.118 0.000 2.060 99 E HA 0.009 4.356 4.350 -0.005 0.000 0.189 99 E C 0.496 177.246 176.600 0.251 0.000 0.974 99 E CA 0.723 57.218 56.400 0.158 0.000 0.808 99 E CB 0.270 30.024 29.700 0.090 0.000 0.768 99 E HN 0.544 nan 8.360 nan 0.000 0.453 100 R N 0.419 121.056 120.500 0.230 0.000 2.764 100 R HA 0.067 4.404 4.340 -0.005 0.000 0.250 100 R C -0.635 175.767 176.300 0.169 0.000 1.122 100 R CA 0.156 56.384 56.100 0.214 0.000 1.022 100 R CB 0.333 30.687 30.300 0.089 0.000 1.266 100 R HN -0.164 nan 8.270 nan 0.000 0.454 101 D N 2.340 122.852 120.400 0.186 0.000 3.945 101 D HA -0.323 4.314 4.640 -0.005 0.000 0.166 101 D C 0.550 176.907 176.300 0.095 0.000 0.775 101 D CA 2.391 56.464 54.000 0.121 0.000 0.954 101 D CB -0.379 40.474 40.800 0.088 0.000 0.433 101 D HN 0.565 nan 8.370 nan 0.000 0.385 102 L N 0.909 122.182 121.223 0.083 0.000 2.688 102 L HA 0.202 4.539 4.340 -0.005 0.000 0.234 102 L C 0.053 176.961 176.870 0.062 0.000 1.192 102 L CA -0.235 54.643 54.840 0.064 0.000 0.984 102 L CB 0.334 42.428 42.059 0.058 0.000 1.232 102 L HN -0.029 nan 8.230 nan 0.000 0.465 103 V N 0.580 120.532 119.914 0.062 0.000 2.435 103 V HA 0.472 4.588 4.120 -0.005 0.000 0.290 103 V C 0.197 176.306 176.094 0.026 0.000 1.030 103 V CA -0.756 61.562 62.300 0.030 0.000 0.881 103 V CB 1.893 33.732 31.823 0.027 0.000 0.983 103 V HN 0.060 nan 8.190 nan 0.000 0.445 104 V N 0.481 120.383 119.914 -0.020 0.000 3.074 104 V HA 0.686 4.803 4.120 -0.005 0.000 0.314 104 V C -0.591 175.483 176.094 -0.033 0.000 1.117 104 V CA -0.875 61.426 62.300 0.001 0.000 1.014 104 V CB 2.191 34.026 31.823 0.019 0.000 1.057 104 V HN 0.732 nan 8.190 nan 0.000 0.438 105 D N 2.744 123.171 120.400 0.045 0.000 2.352 105 D HA 0.255 4.891 4.640 -0.005 0.000 0.245 105 D C 0.805 177.124 176.300 0.031 0.000 1.224 105 D CA -0.355 53.674 54.000 0.048 0.000 0.879 105 D CB 1.292 42.155 40.800 0.104 0.000 1.057 105 D HN 0.508 nan 8.370 nan 0.000 0.491 106 M N 2.459 122.001 119.600 -0.097 0.000 2.562 106 M HA -0.058 4.419 4.480 -0.005 0.000 0.257 106 M C 1.764 178.101 176.300 0.062 0.000 1.099 106 M CA 0.404 55.602 55.300 -0.171 0.000 1.099 106 M CB -1.075 31.375 32.600 -0.251 0.000 1.427 106 M HN 0.319 nan 8.290 nan 0.000 0.489 107 T N -0.075 114.538 114.554 0.097 0.000 2.624 107 T HA -0.284 4.063 4.350 -0.005 0.000 0.266 107 T C 1.721 176.519 174.700 0.163 0.000 1.050 107 T CA 2.460 64.630 62.100 0.116 0.000 1.163 107 T CB -0.613 68.325 68.868 0.117 0.000 0.861 107 T HN 0.490 nan 8.240 nan 0.000 0.443 108 H N 0.140 119.325 119.070 0.190 0.000 2.352 108 H HA -0.060 4.492 4.556 -0.005 0.000 0.299 108 H C 1.913 177.322 175.328 0.136 0.000 1.097 108 H CA 1.666 57.834 56.048 0.200 0.000 1.311 108 H CB -0.603 29.350 29.762 0.319 0.000 1.377 108 H HN 0.361 nan 8.280 nan 0.000 0.504 109 F N 0.728 120.593 119.950 -0.142 0.000 2.025 109 F HA -0.241 4.283 4.527 -0.006 0.000 0.297 109 F C 2.202 177.816 175.800 -0.309 0.000 1.132 109 F CA 1.659 59.414 58.000 -0.408 0.000 1.191 109 F CB -0.609 38.143 39.000 -0.413 0.000 0.963 109 F HN 0.161 nan 8.300 nan 0.000 0.481 110 I N 0.691 121.245 120.570 -0.026 0.000 2.118 110 I HA -0.327 3.840 4.170 -0.005 0.000 0.241 110 I C 2.377 178.395 176.117 -0.164 0.000 1.070 110 I CA 1.770 63.009 61.300 -0.102 0.000 1.327 110 I CB -1.659 36.339 38.000 -0.003 0.000 1.034 110 I HN 0.344 nan 8.210 nan 0.000 0.405 111 E N 0.285 120.411 120.200 -0.124 0.000 2.118 111 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 111 E C 2.368 178.849 176.600 -0.198 0.000 0.992 111 E CA 1.572 57.904 56.400 -0.113 0.000 0.804 111 E CB -0.006 29.671 29.700 -0.039 0.000 0.741 111 E HN 0.383 nan 8.360 nan 0.000 0.458 112 S N 0.492 115.978 115.700 -0.355 0.000 2.338 112 S HA -0.119 4.348 4.470 -0.005 0.000 0.218 112 S C 1.824 176.240 174.600 -0.307 0.000 1.032 112 S CA 0.625 58.600 58.200 -0.376 0.000 0.999 112 S CB -0.139 62.746 63.200 -0.524 0.000 0.905 112 S HN 0.077 nan 8.310 nan 0.000 0.439 113 L N 2.046 123.028 121.223 -0.401 0.000 2.051 113 L HA -0.173 4.164 4.340 -0.005 0.000 0.214 113 L C 2.267 179.012 176.870 -0.209 0.000 1.076 113 L CA 1.719 56.360 54.840 -0.330 0.000 0.758 113 L CB -1.151 40.671 42.059 -0.394 0.000 0.890 113 L HN 0.380 nan 8.230 nan 0.000 0.433 114 E N -1.017 119.081 120.200 -0.170 0.000 2.150 114 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 114 E C 2.233 178.779 176.600 -0.089 0.000 0.985 114 E CA 0.949 57.291 56.400 -0.097 0.000 0.814 114 E CB -0.241 29.420 29.700 -0.064 0.000 0.752 114 E HN 0.518 nan 8.360 nan 0.000 0.466 115 A N 1.956 124.713 122.820 -0.105 0.000 2.019 115 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 115 A C 2.186 179.710 177.584 -0.099 0.000 1.164 115 A CA 0.998 52.987 52.037 -0.079 0.000 0.644 115 A CB -0.756 18.204 19.000 -0.067 0.000 0.805 115 A HN 0.416 nan 8.150 nan 0.000 0.449 116 I N -5.024 115.462 120.570 -0.140 0.000 3.812 116 I HA 0.136 4.303 4.170 -0.005 0.000 0.320 116 I C -0.473 175.478 176.117 -0.277 0.000 1.276 116 I CA -0.002 61.198 61.300 -0.166 0.000 1.164 116 I CB -0.205 37.703 38.000 -0.153 0.000 1.009 116 I HN 0.005 nan 8.210 nan 0.000 0.431 117 K N 1.376 121.585 120.400 -0.318 0.000 3.939 117 K HA -0.109 4.208 4.320 -0.005 0.000 0.281 117 K C -2.270 173.693 176.600 -1.062 0.000 0.981 117 K CA 0.256 56.130 56.287 -0.688 0.000 0.833 117 K CB -1.419 30.676 32.500 -0.675 0.000 1.501 117 K HN 0.371 nan 8.250 nan 0.000 0.445 118 P HA 0.122 nan 4.420 nan 0.000 0.238 118 P C -1.052 175.508 177.300 -1.233 0.000 1.794 118 P CA 0.136 62.692 63.100 -0.906 0.000 1.088 118 P CB -0.550 30.959 31.700 -0.318 0.000 1.923 119 Y N -0.282 119.288 120.300 -1.218 0.000 2.592 119 Y HA 0.412 4.959 4.550 -0.004 0.000 0.334 119 Y C -0.127 175.511 175.900 -0.438 0.000 1.136 119 Y CA -2.092 55.534 58.100 -0.790 0.000 1.042 119 Y CB 0.410 38.679 38.460 -0.319 0.000 1.325 119 Y HN -0.211 nan 8.280 nan 0.000 0.457 120 I N 3.540 124.197 120.570 0.145 0.000 2.821 120 I HA -0.025 4.142 4.170 -0.005 0.000 0.294 120 I C 0.034 176.246 176.117 0.158 0.000 1.210 120 I CA 0.502 61.899 61.300 0.163 0.000 1.430 120 I CB -0.668 37.428 38.000 0.160 0.000 1.356 120 I HN 0.571 nan 8.210 nan 0.000 0.563 121 I N 4.018 124.648 120.570 0.101 0.000 2.465 121 I HA 0.371 4.537 4.170 -0.005 0.000 0.291 121 I C 0.898 177.093 176.117 0.129 0.000 1.014 121 I CA -0.551 60.818 61.300 0.114 0.000 1.093 121 I CB 1.915 39.949 38.000 0.056 0.000 1.267 121 I HN 0.780 nan 8.210 nan 0.000 0.431 122 G N 3.766 112.637 108.800 0.119 0.000 2.283 122 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.280 122 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.280 122 G C -0.032 174.973 174.900 0.176 0.000 1.029 122 G CA -0.013 45.156 45.100 0.115 0.000 0.840 122 G HN 0.671 nan 8.290 nan 0.000 0.505 123 N N -0.018 118.796 118.700 0.190 0.000 2.456 123 N HA 0.445 5.182 4.740 -0.005 0.000 0.288 123 N C 1.387 176.952 175.510 0.091 0.000 1.059 123 N CA 0.241 53.406 53.050 0.191 0.000 0.946 123 N CB 1.378 39.976 38.487 0.185 0.000 1.150 123 N HN 0.321 nan 8.380 nan 0.000 0.479 124 S N 2.262 117.996 115.700 0.057 0.000 2.540 124 S HA 0.113 4.580 4.470 -0.005 0.000 0.218 124 S C 0.862 175.480 174.600 0.030 0.000 0.977 124 S CA -0.364 57.854 58.200 0.031 0.000 0.918 124 S CB 0.321 63.527 63.200 0.009 0.000 0.806 124 S HN 0.602 nan 8.310 nan 0.000 0.496 125 R N 2.541 123.066 120.500 0.041 0.000 2.638 125 R HA 0.165 4.502 4.340 -0.005 0.000 0.268 125 R C -0.338 175.978 176.300 0.027 0.000 1.006 125 R CA 1.013 57.134 56.100 0.034 0.000 1.088 125 R CB 0.176 30.502 30.300 0.044 0.000 0.950 125 R HN 0.462 nan 8.270 nan 0.000 0.419 126 T N 0.744 115.310 114.554 0.020 0.000 2.912 126 T HA 0.490 4.837 4.350 -0.005 0.000 0.288 126 T C 1.011 175.719 174.700 0.014 0.000 1.030 126 T CA -0.466 61.643 62.100 0.015 0.000 1.020 126 T CB 1.942 70.816 68.868 0.010 0.000 1.056 126 T HN 0.595 nan 8.240 nan 0.000 0.480 127 A N 1.453 124.281 122.820 0.012 0.000 1.933 127 A HA -0.106 4.211 4.320 -0.005 0.000 0.218 127 A C 1.759 179.349 177.584 0.010 0.000 1.175 127 A CA 2.053 54.097 52.037 0.011 0.000 0.628 127 A CB -1.316 17.689 19.000 0.009 0.000 0.814 127 A HN 1.025 nan 8.150 nan 0.000 0.444 128 D N -0.054 120.351 120.400 0.008 0.000 2.265 128 D HA -0.219 4.418 4.640 -0.005 0.000 0.208 128 D C 1.632 177.937 176.300 0.008 0.000 0.977 128 D CA 1.370 55.373 54.000 0.007 0.000 0.871 128 D CB -0.454 40.349 40.800 0.005 0.000 0.925 128 D HN 0.689 nan 8.370 nan 0.000 0.485 129 Q N 0.328 120.134 119.800 0.010 0.000 2.451 129 Q HA 0.224 4.561 4.340 -0.005 0.000 0.206 129 Q C 1.127 177.134 176.000 0.012 0.000 0.947 129 Q CA 0.287 56.096 55.803 0.011 0.000 0.937 129 Q CB 0.309 29.055 28.738 0.013 0.000 1.025 129 Q HN 0.389 nan 8.270 nan 0.000 0.511 130 G N 1.565 110.372 108.800 0.012 0.000 2.725 130 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.220 130 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.220 130 G C -0.022 174.888 174.900 0.017 0.000 1.357 130 G CA -0.344 44.764 45.100 0.013 0.000 0.866 130 G HN 0.326 nan 8.290 nan 0.000 0.548 131 T N -0.773 113.791 114.554 0.017 0.000 2.882 131 T HA 0.510 4.857 4.350 -0.005 0.000 0.287 131 T C 0.851 175.565 174.700 0.024 0.000 1.014 131 T CA 0.096 62.209 62.100 0.021 0.000 1.049 131 T CB 0.773 69.653 68.868 0.020 0.000 1.001 131 T HN 0.781 nan 8.240 nan 0.000 0.525 132 N N 0.983 119.701 118.700 0.030 0.000 2.307 132 N HA 0.069 4.806 4.740 -0.005 0.000 0.230 132 N C -0.208 175.318 175.510 0.027 0.000 1.297 132 N CA -0.046 53.024 53.050 0.033 0.000 0.884 132 N CB 0.298 38.808 38.487 0.037 0.000 1.115 132 N HN 0.525 nan 8.380 nan 0.000 0.436 133 I N 1.252 121.838 120.570 0.027 0.000 2.354 133 I HA 0.244 4.411 4.170 -0.005 0.000 0.292 133 I C 0.192 176.322 176.117 0.022 0.000 0.989 133 I CA -0.085 61.227 61.300 0.020 0.000 1.188 133 I CB 1.106 39.117 38.000 0.018 0.000 1.342 133 I HN 0.453 nan 8.210 nan 0.000 0.457 134 Q N 4.102 123.912 119.800 0.017 0.000 2.289 134 Q HA 0.472 4.809 4.340 -0.005 0.000 0.270 134 Q C -0.878 175.120 176.000 -0.003 0.000 1.038 134 Q CA -0.565 55.249 55.803 0.018 0.000 0.812 134 Q CB 2.629 31.392 28.738 0.041 0.000 1.300 134 Q HN 0.819 nan 8.270 nan 0.000 0.427 135 T N 0.343 114.889 114.554 -0.013 0.000 2.934 135 T HA 0.396 4.743 4.350 -0.005 0.000 0.283 135 T C -2.090 172.573 174.700 -0.062 0.000 1.005 135 T CA -1.776 60.306 62.100 -0.032 0.000 1.041 135 T CB 1.154 70.007 68.868 -0.025 0.000 1.042 135 T HN 0.360 nan 8.240 nan 0.000 0.505 136 P HA -0.127 nan 4.420 nan 0.000 0.217 136 P C 1.578 178.803 177.300 -0.125 0.000 1.151 136 P CA 1.503 64.534 63.100 -0.115 0.000 0.849 136 P CB -0.232 31.411 31.700 -0.096 0.000 0.787 137 A N -0.636 122.133 122.820 -0.086 0.000 1.898 137 A HA -0.233 4.084 4.320 -0.005 0.000 0.216 137 A C 2.246 179.781 177.584 -0.081 0.000 1.181 137 A CA 1.444 53.435 52.037 -0.077 0.000 0.620 137 A CB -1.197 17.775 19.000 -0.046 0.000 0.819 137 A HN 0.183 nan 8.150 nan 0.000 0.442 138 Q N -1.084 118.680 119.800 -0.060 0.000 2.124 138 Q HA -0.116 4.220 4.340 -0.005 0.000 0.202 138 Q C 2.204 178.157 176.000 -0.079 0.000 0.977 138 Q CA 1.587 57.373 55.803 -0.029 0.000 0.850 138 Q CB -0.235 28.509 28.738 0.011 0.000 0.901 138 Q HN 0.687 nan 8.270 nan 0.000 0.429 139 M N -0.245 119.245 119.600 -0.184 0.000 2.099 139 M HA -0.131 4.346 4.480 -0.005 0.000 0.262 139 M C 2.244 178.175 176.300 -0.616 0.000 1.067 139 M CA 1.299 56.308 55.300 -0.484 0.000 1.124 139 M CB -0.267 32.095 32.600 -0.397 0.000 1.353 139 M HN 0.228 nan 8.290 nan 0.000 0.410 140 A N -0.104 122.508 122.820 -0.346 0.000 2.194 140 A HA -0.211 4.106 4.320 -0.005 0.000 0.220 140 A C 1.942 179.391 177.584 -0.224 0.000 1.162 140 A CA 1.653 53.534 52.037 -0.260 0.000 0.674 140 A CB -0.529 18.368 19.000 -0.172 0.000 0.789 140 A HN 0.297 nan 8.150 nan 0.000 0.470 141 K N -0.522 119.756 120.400 -0.203 0.000 2.025 141 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 141 K C 1.421 177.991 176.600 -0.051 0.000 1.049 141 K CA 2.137 58.378 56.287 -0.077 0.000 0.933 141 K CB -0.403 32.110 32.500 0.022 0.000 0.714 141 K HN 0.777 nan 8.250 nan 0.000 0.438 142 Y N -3.574 116.702 120.300 -0.040 0.000 2.445 142 Y HA 0.327 4.874 4.550 -0.005 0.000 0.247 142 Y C 1.853 177.724 175.900 -0.047 0.000 1.129 142 Y CA -0.284 57.806 58.100 -0.016 0.000 1.251 142 Y CB -0.721 37.708 38.460 -0.052 0.000 1.176 142 Y HN 0.129 nan 8.280 nan 0.000 0.522 143 H N 1.518 120.237 119.070 -0.584 0.000 2.289 143 H HA -0.234 4.319 4.556 -0.005 0.000 0.296 143 H C 1.951 177.179 175.328 -0.167 0.000 1.091 143 H CA 2.407 58.211 56.048 -0.405 0.000 1.274 143 H CB -0.014 29.491 29.762 -0.427 0.000 1.364 143 H HN 0.596 nan 8.280 nan 0.000 0.490 144 Q N -0.192 119.411 119.800 -0.329 0.000 2.152 144 Q HA -0.181 4.156 4.340 -0.005 0.000 0.206 144 Q C 1.746 177.647 176.000 -0.166 0.000 0.985 144 Q CA 1.747 57.352 55.803 -0.330 0.000 0.863 144 Q CB -0.147 28.335 28.738 -0.427 0.000 0.904 144 Q HN 0.384 nan 8.270 nan 0.000 0.422 145 F N 0.097 120.043 119.950 -0.007 0.000 2.771 145 F HA 0.005 4.529 4.527 -0.006 0.000 0.299 145 F C 2.173 177.975 175.800 0.004 0.000 1.177 145 F CA 0.908 58.922 58.000 0.022 0.000 1.450 145 F CB -0.167 38.869 39.000 0.061 0.000 1.114 145 F HN 0.160 nan 8.300 nan 0.000 0.587 146 S N -1.641 114.126 115.700 0.113 0.000 2.540 146 S HA 0.198 4.665 4.470 -0.005 0.000 0.218 146 S C 1.933 176.524 174.600 -0.015 0.000 0.977 146 S CA 0.279 58.507 58.200 0.047 0.000 0.918 146 S CB -0.263 62.982 63.200 0.076 0.000 0.806 146 S HN 0.217 nan 8.310 nan 0.000 0.496 147 G N 0.602 109.381 108.800 -0.036 0.000 3.124 147 G HA2 0.093 4.050 3.960 -0.005 0.000 0.212 147 G HA3 0.093 4.050 3.960 -0.005 0.000 0.212 147 G C 0.291 175.200 174.900 0.015 0.000 1.181 147 G CA -0.241 44.837 45.100 -0.035 0.000 0.803 147 G HN 0.568 nan 8.290 nan 0.000 0.529 148 C N 2.156 121.481 119.300 0.042 0.000 2.540 148 C HA 0.335 4.792 4.460 -0.005 0.000 0.377 148 C C 1.950 176.973 174.990 0.055 0.000 1.274 148 C CA -1.064 57.989 59.018 0.059 0.000 1.718 148 C CB -1.283 26.504 27.740 0.078 0.000 2.391 148 C HN 0.550 nan 8.230 nan 0.000 0.565 149 I N 3.033 123.632 120.570 0.048 0.000 3.680 149 I HA 0.158 4.325 4.170 -0.005 0.000 0.306 149 I C 0.619 176.773 176.117 0.062 0.000 1.260 149 I CA 0.285 61.610 61.300 0.041 0.000 1.201 149 I CB -0.722 37.291 38.000 0.022 0.000 1.009 149 I HN 0.719 nan 8.210 nan 0.000 0.467 150 N N 1.161 119.932 118.700 0.120 0.000 2.693 150 N HA -0.230 4.507 4.740 -0.005 0.000 0.249 150 N C 1.418 176.985 175.510 0.096 0.000 1.119 150 N CA 1.265 54.465 53.050 0.250 0.000 0.717 150 N CB -2.116 36.530 38.487 0.264 0.000 1.071 150 N HN 0.888 nan 8.380 nan 0.000 0.555 151 C N -2.730 116.567 119.300 -0.004 0.000 2.413 151 C HA 0.163 4.620 4.460 -0.005 0.000 0.277 151 C C 2.157 176.953 174.990 -0.323 0.000 1.265 151 C CA 0.885 59.825 59.018 -0.130 0.000 1.752 151 C CB -1.124 26.579 27.740 -0.061 0.000 1.998 151 C HN 0.972 nan 8.230 nan 0.000 0.489 152 G N 0.792 109.424 108.800 -0.280 0.000 2.148 152 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.254 152 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.254 152 G C 0.557 175.504 174.900 0.079 0.000 0.981 152 G CA 0.522 45.451 45.100 -0.286 0.000 0.670 152 G HN 0.633 nan 8.290 nan 0.000 0.528 153 L N 0.079 121.327 121.223 0.041 0.000 2.187 153 L HA -0.191 4.146 4.340 -0.005 0.000 0.213 153 L C 3.213 180.133 176.870 0.083 0.000 1.100 153 L CA 1.967 56.840 54.840 0.054 0.000 0.765 153 L CB -1.020 41.031 42.059 -0.012 0.000 0.904 153 L HN 0.677 nan 8.230 nan 0.000 0.437 154 C N -1.583 117.788 119.300 0.119 0.000 2.429 154 C HA -0.192 4.265 4.460 -0.005 0.000 0.277 154 C C 2.514 177.521 174.990 0.028 0.000 1.262 154 C CA -0.014 59.034 59.018 0.049 0.000 1.733 154 C CB -1.461 26.294 27.740 0.024 0.000 2.010 154 C HN 0.402 nan 8.230 nan 0.000 0.483 155 Y N 2.111 122.425 120.300 0.022 0.000 2.263 155 Y HA 0.071 4.618 4.550 -0.005 0.000 0.292 155 Y C 2.801 178.779 175.900 0.130 0.000 1.130 155 Y CA 1.267 59.331 58.100 -0.061 0.000 1.179 155 Y CB -0.921 37.401 38.460 -0.229 0.000 0.998 155 Y HN 0.291 nan 8.280 nan 0.000 0.532 156 A N -0.322 122.686 122.820 0.312 0.000 2.015 156 A HA 0.017 4.334 4.320 -0.005 0.000 0.219 156 A C 2.313 180.022 177.584 0.208 0.000 1.163 156 A CA 1.496 53.679 52.037 0.244 0.000 0.646 156 A CB -0.897 18.240 19.000 0.228 0.000 0.806 156 A HN 0.355 nan 8.150 nan 0.000 0.448 157 A N -1.791 121.132 122.820 0.171 0.000 2.081 157 A HA 0.121 4.437 4.320 -0.005 0.000 0.214 157 A C 1.263 179.021 177.584 0.290 0.000 1.158 157 A CA 0.700 52.867 52.037 0.215 0.000 0.724 157 A CB -0.786 18.176 19.000 -0.064 0.000 0.826 157 A HN 0.579 nan 8.150 nan 0.000 0.463 158 C N 2.086 121.510 119.300 0.207 0.000 2.416 158 C HA 0.443 4.900 4.460 -0.005 0.000 0.355 158 C C -1.040 174.082 174.990 0.221 0.000 1.211 158 C CA -1.733 57.414 59.018 0.215 0.000 1.699 158 C CB 0.071 27.928 27.740 0.195 0.000 2.310 158 C HN 0.399 nan 8.230 nan 0.000 0.539 159 P HA -0.133 nan 4.420 nan 0.000 0.221 159 P C 1.335 178.686 177.300 0.085 0.000 1.145 159 P CA 1.343 64.505 63.100 0.102 0.000 0.795 159 P CB 0.042 31.782 31.700 0.067 0.000 0.775 160 Q N -1.863 118.007 119.800 0.117 0.000 2.187 160 Q HA -0.040 4.297 4.340 -0.005 0.000 0.199 160 Q C 1.883 177.994 176.000 0.186 0.000 0.957 160 Q CA 0.888 56.723 55.803 0.054 0.000 0.857 160 Q CB -0.876 27.803 28.738 -0.099 0.000 0.929 160 Q HN 0.316 nan 8.270 nan 0.000 0.453 161 F N 0.989 121.066 119.950 0.212 0.000 2.293 161 F HA 0.084 4.608 4.527 -0.006 0.000 0.297 161 F C 1.963 177.809 175.800 0.076 0.000 1.089 161 F CA 1.280 59.430 58.000 0.250 0.000 1.377 161 F CB -0.457 38.636 39.000 0.155 0.000 1.051 161 F HN 0.040 nan 8.300 nan 0.000 0.511 162 G N 1.051 109.788 108.800 -0.106 0.000 2.446 162 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.217 162 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.217 162 G C 1.767 176.543 174.900 -0.207 0.000 1.168 162 G CA 1.261 46.228 45.100 -0.222 0.000 0.771 162 G HN 0.438 nan 8.290 nan 0.000 0.551 163 L N -0.191 120.968 121.223 -0.107 0.000 2.131 163 L HA 0.123 4.460 4.340 -0.005 0.000 0.206 163 L C 0.907 177.719 176.870 -0.098 0.000 1.087 163 L CA 0.509 55.297 54.840 -0.087 0.000 0.767 163 L CB -0.041 41.988 42.059 -0.050 0.000 0.917 163 L HN 0.187 nan 8.230 nan 0.000 0.441 164 N N -0.311 118.338 118.700 -0.085 0.000 2.626 164 N HA 0.201 4.938 4.740 -0.005 0.000 0.249 164 N C -2.295 173.169 175.510 -0.077 0.000 1.021 164 N CA -2.104 50.915 53.050 -0.051 0.000 0.886 164 N CB 1.408 39.895 38.487 0.000 0.000 1.149 164 N HN -0.216 nan 8.380 nan 0.000 0.517 165 P HA 0.074 nan 4.420 nan 0.000 0.242 165 P C 0.387 177.557 177.300 -0.217 0.000 1.197 165 P CA 0.545 63.410 63.100 -0.393 0.000 0.765 165 P CB 0.467 31.932 31.700 -0.391 0.000 0.936 166 E N -1.485 118.711 120.200 -0.005 0.000 2.474 166 E HA 0.068 4.415 4.350 -0.005 0.000 0.195 166 E C 0.199 177.026 176.600 0.380 0.000 1.039 166 E CA -0.409 56.048 56.400 0.095 0.000 0.881 166 E CB -0.261 29.501 29.700 0.103 0.000 0.970 166 E HN 0.166 nan 8.360 nan 0.000 0.486 167 F N 2.397 122.507 119.950 0.267 0.000 2.590 167 F HA -0.057 4.467 4.527 -0.005 0.000 0.389 167 F C 1.527 177.599 175.800 0.453 0.000 1.049 167 F CA -0.565 57.618 58.000 0.305 0.000 1.199 167 F CB 0.251 39.423 39.000 0.288 0.000 1.058 167 F HN -0.072 nan 8.300 nan 0.000 0.556 168 I N 3.383 124.056 120.570 0.171 0.000 2.546 168 I HA 0.262 4.429 4.170 -0.005 0.000 0.255 168 I C 1.059 176.944 176.117 -0.386 0.000 1.163 168 I CA 0.705 61.983 61.300 -0.037 0.000 1.457 168 I CB -1.046 36.939 38.000 -0.025 0.000 1.092 168 I HN 0.817 nan 8.210 nan 0.000 0.434 169 G N 1.167 109.214 108.800 -1.255 0.000 2.699 169 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.686 169 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.686 169 G C -2.200 172.136 174.900 -0.940 0.000 1.301 169 G CA -0.418 43.668 45.100 -1.690 0.000 0.816 169 G HN 0.100 nan 8.290 nan 0.000 0.595 170 P HA -0.101 nan 4.420 nan 0.000 0.210 170 P C 2.369 179.534 177.300 -0.225 0.000 1.185 170 P CA 3.211 66.078 63.100 -0.389 0.000 0.924 170 P CB -0.190 31.319 31.700 -0.319 0.000 0.786 171 A N 0.062 122.847 122.820 -0.058 0.000 1.884 171 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 171 A C 2.443 179.984 177.584 -0.071 0.000 1.197 171 A CA 3.094 55.166 52.037 0.059 0.000 0.637 171 A CB -1.810 17.358 19.000 0.281 0.000 0.827 171 A HN 0.244 nan 8.150 nan 0.000 0.450 172 A N -0.600 122.155 122.820 -0.107 0.000 1.902 172 A HA -0.075 4.241 4.320 -0.005 0.000 0.217 172 A C 2.171 179.660 177.584 -0.159 0.000 1.181 172 A CA 1.586 53.509 52.037 -0.189 0.000 0.623 172 A CB -0.585 18.281 19.000 -0.224 0.000 0.818 172 A HN 0.525 nan 8.150 nan 0.000 0.443 173 I N -0.556 119.904 120.570 -0.185 0.000 2.202 173 I HA -0.213 3.954 4.170 -0.005 0.000 0.242 173 I C 2.582 178.605 176.117 -0.157 0.000 1.091 173 I CA 1.697 62.893 61.300 -0.173 0.000 1.368 173 I CB -0.558 37.320 38.000 -0.203 0.000 1.058 173 I HN 0.262 nan 8.210 nan 0.000 0.410 174 T N 1.146 115.597 114.554 -0.171 0.000 2.699 174 T HA -0.227 4.120 4.350 -0.005 0.000 0.268 174 T C 1.848 176.516 174.700 -0.054 0.000 1.036 174 T CA 1.452 63.450 62.100 -0.169 0.000 1.147 174 T CB -0.336 68.460 68.868 -0.119 0.000 0.862 174 T HN 0.148 nan 8.240 nan 0.000 0.446 175 L N 0.676 121.880 121.223 -0.032 0.000 2.109 175 L HA 0.146 4.482 4.340 -0.005 0.000 0.207 175 L C 2.636 179.548 176.870 0.070 0.000 1.086 175 L CA 1.405 56.263 54.840 0.030 0.000 0.760 175 L CB -0.799 41.256 42.059 -0.006 0.000 0.910 175 L HN 0.233 nan 8.230 nan 0.000 0.437 176 A N -1.380 121.440 122.820 -0.001 0.000 1.877 176 A HA -0.312 4.004 4.320 -0.005 0.000 0.216 176 A C 2.261 179.880 177.584 0.059 0.000 1.186 176 A CA 1.869 53.906 52.037 0.001 0.000 0.620 176 A CB -0.975 17.994 19.000 -0.052 0.000 0.822 176 A HN 0.605 nan 8.150 nan 0.000 0.443 177 H N 0.017 119.030 119.070 -0.095 0.000 2.352 177 H HA -0.140 4.412 4.556 -0.005 0.000 0.299 177 H C 2.217 177.529 175.328 -0.027 0.000 1.097 177 H CA 2.002 57.985 56.048 -0.107 0.000 1.311 177 H CB -0.161 29.447 29.762 -0.256 0.000 1.377 177 H HN 0.366 nan 8.280 nan 0.000 0.504 178 R N -0.123 120.354 120.500 -0.038 0.000 2.103 178 R HA -0.202 4.135 4.340 -0.005 0.000 0.242 178 R C 1.593 177.725 176.300 -0.280 0.000 1.142 178 R CA 1.979 58.034 56.100 -0.075 0.000 0.960 178 R CB -0.963 29.333 30.300 -0.008 0.000 0.858 178 R HN 0.469 nan 8.270 nan 0.000 0.439 179 Y N 0.851 121.039 120.300 -0.187 0.000 2.337 179 Y HA -0.017 4.529 4.550 -0.005 0.000 0.293 179 Y C 2.279 178.058 175.900 -0.203 0.000 1.123 179 Y CA 1.243 59.204 58.100 -0.231 0.000 1.201 179 Y CB -0.168 38.170 38.460 -0.203 0.000 1.011 179 Y HN 0.172 nan 8.280 nan 0.000 0.545 180 N N 0.144 118.836 118.700 -0.013 0.000 2.166 180 N HA -0.146 4.591 4.740 -0.005 0.000 0.186 180 N C 1.187 176.654 175.510 -0.072 0.000 1.019 180 N CA 1.251 54.284 53.050 -0.028 0.000 0.856 180 N CB -0.217 38.283 38.487 0.021 0.000 0.993 180 N HN 0.354 nan 8.380 nan 0.000 0.426 181 E N 0.602 120.720 120.200 -0.136 0.000 2.494 181 E HA -0.001 4.346 4.350 -0.005 0.000 0.193 181 E C -0.323 176.277 176.600 0.000 0.000 1.074 181 E CA 0.065 56.422 56.400 -0.071 0.000 0.867 181 E CB -0.109 29.536 29.700 -0.092 0.000 0.924 181 E HN 0.273 nan 8.360 nan 0.000 0.502 182 D N 0.979 121.277 120.400 -0.170 0.000 2.316 182 D HA 0.002 4.639 4.640 -0.005 0.000 0.245 182 D C 1.326 177.557 176.300 -0.115 0.000 1.171 182 D CA -0.005 53.855 54.000 -0.234 0.000 0.856 182 D CB 1.190 41.680 40.800 -0.516 0.000 1.090 182 D HN -0.054 nan 8.370 nan 0.000 0.476 183 S N 4.199 119.892 115.700 -0.012 0.000 2.423 183 S HA -0.230 4.237 4.470 -0.005 0.000 0.238 183 S C 1.404 175.926 174.600 -0.130 0.000 1.028 183 S CA 0.993 59.171 58.200 -0.037 0.000 1.000 183 S CB -0.033 63.181 63.200 0.023 0.000 0.797 183 S HN 0.557 nan 8.310 nan 0.000 0.487 184 R N 0.790 121.207 120.500 -0.137 0.000 2.280 184 R HA 0.302 4.639 4.340 -0.005 0.000 0.195 184 R C 0.022 176.157 176.300 -0.277 0.000 0.935 184 R CA 0.549 56.559 56.100 -0.150 0.000 1.033 184 R CB -0.170 30.098 30.300 -0.054 0.000 0.964 184 R HN 0.535 nan 8.270 nan 0.000 0.489 185 D N -0.112 120.100 120.400 -0.313 0.000 2.175 185 D HA 0.085 4.722 4.640 -0.005 0.000 0.248 185 D C -0.643 175.382 176.300 -0.458 0.000 1.047 185 D CA -0.431 53.418 54.000 -0.252 0.000 0.883 185 D CB 0.759 41.515 40.800 -0.073 0.000 1.180 185 D HN 0.102 nan 8.370 nan 0.000 0.438 186 H N 1.745 120.830 119.070 0.025 0.000 2.551 186 H HA 0.441 4.993 4.556 -0.006 0.000 0.238 186 H C 0.520 175.855 175.328 0.011 0.000 1.345 186 H CA -0.534 55.525 56.048 0.018 0.000 1.105 186 H CB 1.514 31.288 29.762 0.019 0.000 1.805 186 H HN 0.460 nan 8.280 nan 0.000 0.553 187 G N 0.055 108.891 108.800 0.060 0.000 4.165 187 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.287 187 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.287 187 G C 1.194 176.089 174.900 -0.008 0.000 1.019 187 G CA -0.328 44.785 45.100 0.022 0.000 0.806 187 G HN 0.255 nan 8.290 nan 0.000 0.447 188 K N 1.672 122.078 120.400 0.011 0.000 2.074 188 K HA -0.178 4.139 4.320 -0.005 0.000 0.209 188 K C 2.513 179.118 176.600 0.008 0.000 1.048 188 K CA 1.808 58.100 56.287 0.009 0.000 0.926 188 K CB -0.048 32.469 32.500 0.028 0.000 0.713 188 K HN 0.406 nan 8.250 nan 0.000 0.444 189 K N 0.235 120.646 120.400 0.018 0.000 2.160 189 K HA -0.165 4.151 4.320 -0.005 0.000 0.206 189 K C 1.407 178.009 176.600 0.003 0.000 1.047 189 K CA 1.509 57.806 56.287 0.017 0.000 0.930 189 K CB -0.174 32.339 32.500 0.021 0.000 0.720 189 K HN 0.205 nan 8.250 nan 0.000 0.450 190 E N 1.212 121.404 120.200 -0.013 0.000 2.427 190 E HA -0.076 4.271 4.350 -0.005 0.000 0.196 190 E C 1.634 178.202 176.600 -0.052 0.000 1.028 190 E CA 0.665 57.047 56.400 -0.030 0.000 0.864 190 E CB 0.024 29.700 29.700 -0.041 0.000 0.813 190 E HN 0.518 nan 8.360 nan 0.000 0.514 191 R N -0.445 120.022 120.500 -0.054 0.000 2.307 191 R HA 0.255 4.592 4.340 -0.005 0.000 0.200 191 R C 2.016 178.302 176.300 -0.023 0.000 0.893 191 R CA -0.181 55.881 56.100 -0.063 0.000 1.042 191 R CB -0.020 30.229 30.300 -0.085 0.000 1.059 191 R HN 0.015 nan 8.270 nan 0.000 0.530 192 M N 1.454 121.054 119.600 0.000 0.000 2.108 192 M HA -0.092 4.385 4.480 -0.005 0.000 0.261 192 M C 2.419 178.746 176.300 0.045 0.000 1.066 192 M CA 1.774 57.091 55.300 0.029 0.000 1.107 192 M CB -1.054 31.572 32.600 0.043 0.000 1.356 192 M HN 0.205 nan 8.290 nan 0.000 0.406 193 A N -0.296 122.545 122.820 0.036 0.000 1.908 193 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 193 A C 2.144 179.764 177.584 0.059 0.000 1.181 193 A CA 1.416 53.483 52.037 0.049 0.000 0.627 193 A CB -0.543 18.477 19.000 0.034 0.000 0.818 193 A HN 0.467 nan 8.150 nan 0.000 0.445 194 Q N -0.100 119.722 119.800 0.036 0.000 2.030 194 Q HA -0.133 4.204 4.340 -0.005 0.000 0.204 194 Q C 2.202 178.236 176.000 0.056 0.000 0.986 194 Q CA 1.687 57.513 55.803 0.039 0.000 0.843 194 Q CB -0.663 28.076 28.738 0.002 0.000 0.904 194 Q HN 0.750 nan 8.270 nan 0.000 0.420 195 L N 0.905 122.146 121.223 0.030 0.000 2.131 195 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 195 L C 1.748 178.663 176.870 0.075 0.000 1.092 195 L CA 0.860 55.704 54.840 0.005 0.000 0.759 195 L CB -0.546 41.485 42.059 -0.047 0.000 0.903 195 L HN 0.156 nan 8.230 nan 0.000 0.435 196 N N -0.325 118.472 118.700 0.162 0.000 2.459 196 N HA -0.063 4.674 4.740 -0.005 0.000 0.181 196 N C 1.130 176.849 175.510 0.348 0.000 1.046 196 N CA 0.371 53.611 53.050 0.316 0.000 0.904 196 N CB -0.156 38.476 38.487 0.241 0.000 0.964 196 N HN 0.229 nan 8.380 nan 0.000 0.444 197 S N 0.246 116.087 115.700 0.234 0.000 2.580 197 S HA -0.072 4.395 4.470 -0.005 0.000 0.261 197 S C 1.265 176.027 174.600 0.270 0.000 1.366 197 S CA -0.067 58.257 58.200 0.205 0.000 0.996 197 S CB 0.991 64.283 63.200 0.154 0.000 0.902 197 S HN 0.131 nan 8.310 nan 0.000 0.566 198 Q N 0.727 120.647 119.800 0.200 0.000 2.389 198 Q HA 0.215 4.551 4.340 -0.005 0.000 0.204 198 Q C 0.875 176.980 176.000 0.174 0.000 0.944 198 Q CA 1.085 57.003 55.803 0.192 0.000 0.908 198 Q CB -0.034 28.770 28.738 0.110 0.000 1.002 198 Q HN 0.669 nan 8.270 nan 0.000 0.493 199 N N -0.310 118.505 118.700 0.192 0.000 2.322 199 N HA 0.115 4.852 4.740 -0.005 0.000 0.194 199 N C 0.240 175.951 175.510 0.334 0.000 1.126 199 N CA 0.622 53.825 53.050 0.257 0.000 0.845 199 N CB 0.638 39.265 38.487 0.233 0.000 0.976 199 N HN 0.260 nan 8.380 nan 0.000 0.475 200 G N 0.002 108.951 108.800 0.247 0.000 2.882 200 G HA2 0.170 4.127 3.960 -0.005 0.000 0.164 200 G HA3 0.170 4.127 3.960 -0.005 0.000 0.164 200 G C 1.309 176.290 174.900 0.135 0.000 1.429 200 G CA 0.203 45.412 45.100 0.181 0.000 1.059 200 G HN 0.030 nan 8.290 nan 0.000 0.581 201 V N -2.719 117.109 119.914 -0.143 0.000 2.546 201 V HA -0.138 3.979 4.120 -0.005 0.000 0.254 201 V C 2.022 177.858 176.094 -0.431 0.000 1.076 201 V CA 1.719 63.796 62.300 -0.372 0.000 1.087 201 V CB -1.000 30.384 31.823 -0.731 0.000 0.674 201 V HN 0.605 nan 8.190 nan 0.000 0.470 202 W N 0.161 121.450 121.300 -0.018 0.000 3.077 202 W HA 0.221 4.877 4.660 -0.005 0.000 0.245 202 W C 2.531 178.966 176.519 -0.140 0.000 1.316 202 W CA 0.457 57.764 57.345 -0.063 0.000 1.537 202 W CB -0.183 29.259 29.460 -0.030 0.000 1.131 202 W HN 0.153 nan 8.180 nan 0.000 0.695 203 S N -0.745 114.880 115.700 -0.126 0.000 2.478 203 S HA -0.047 4.420 4.470 -0.005 0.000 0.222 203 S C 0.901 175.183 174.600 -0.529 0.000 1.008 203 S CA -0.033 57.913 58.200 -0.423 0.000 0.928 203 S CB -0.240 62.441 63.200 -0.865 0.000 0.781 203 S HN 0.174 nan 8.310 nan 0.000 0.518 204 C N 3.906 122.944 119.300 -0.437 0.000 2.632 204 C HA 0.333 4.790 4.460 -0.005 0.000 0.415 204 C C 1.799 176.736 174.990 -0.089 0.000 1.332 204 C CA 0.110 58.976 59.018 -0.254 0.000 1.874 204 C CB -0.152 27.501 27.740 -0.145 0.000 2.596 204 C HN 0.578 nan 8.230 nan 0.000 0.590 205 T N 2.640 117.180 114.554 -0.023 0.000 3.243 205 T HA 0.210 4.557 4.350 -0.005 0.000 0.264 205 T C 0.530 175.342 174.700 0.186 0.000 1.000 205 T CA -0.314 61.827 62.100 0.067 0.000 0.901 205 T CB -0.715 68.176 68.868 0.039 0.000 1.083 205 T HN 0.939 nan 8.240 nan 0.000 0.559 206 F N 0.854 120.798 119.950 -0.010 0.000 2.943 206 F HA -0.303 4.221 4.527 -0.005 0.000 0.258 206 F C 0.756 176.572 175.800 0.025 0.000 0.995 206 F CA -0.536 57.469 58.000 0.008 0.000 0.896 206 F CB -1.218 37.786 39.000 0.006 0.000 0.821 206 F HN 0.162 nan 8.300 nan 0.000 0.828 207 V N 0.646 120.747 119.914 0.312 0.000 2.358 207 V HA -0.145 3.972 4.120 -0.005 0.000 0.246 207 V C 2.143 178.408 176.094 0.286 0.000 1.047 207 V CA 2.418 64.850 62.300 0.221 0.000 1.035 207 V CB -0.572 31.350 31.823 0.164 0.000 0.658 207 V HN 1.106 nan 8.190 nan 0.000 0.452 208 G N -1.929 107.093 108.800 0.369 0.000 2.213 208 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.236 208 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.236 208 G C 0.784 175.869 174.900 0.309 0.000 0.991 208 G CA 0.441 45.783 45.100 0.403 0.000 0.629 208 G HN 0.402 nan 8.290 nan 0.000 0.517 209 Y N 2.134 122.510 120.300 0.128 0.000 2.569 209 Y HA -0.062 4.484 4.550 -0.005 0.000 0.293 209 Y C 2.885 178.836 175.900 0.085 0.000 1.144 209 Y CA 1.372 59.530 58.100 0.096 0.000 1.321 209 Y CB -0.729 37.780 38.460 0.082 0.000 0.982 209 Y HN 0.670 nan 8.280 nan 0.000 0.558 210 C N -2.123 117.221 119.300 0.073 0.000 2.436 210 C HA -0.127 4.330 4.460 -0.005 0.000 0.277 210 C C 2.765 177.716 174.990 -0.065 0.000 1.241 210 C CA 1.145 60.140 59.018 -0.038 0.000 1.721 210 C CB -1.395 26.336 27.740 -0.015 0.000 2.043 210 C HN 0.448 nan 8.230 nan 0.000 0.472 211 S N 0.718 116.441 115.700 0.039 0.000 2.474 211 S HA -0.097 4.370 4.470 -0.005 0.000 0.235 211 S C 1.854 176.476 174.600 0.037 0.000 0.997 211 S CA 0.854 59.085 58.200 0.052 0.000 0.949 211 S CB -0.442 62.827 63.200 0.116 0.000 0.766 211 S HN 0.589 nan 8.310 nan 0.000 0.517 212 E N 1.001 121.215 120.200 0.024 0.000 2.153 212 E HA -0.101 4.246 4.350 -0.005 0.000 0.194 212 E C 2.205 178.755 176.600 -0.082 0.000 0.988 212 E CA 1.343 57.755 56.400 0.020 0.000 0.811 212 E CB -0.181 29.592 29.700 0.122 0.000 0.746 212 E HN 0.604 nan 8.360 nan 0.000 0.466 213 V N -1.716 118.066 119.914 -0.219 0.000 3.471 213 V HA 0.150 4.267 4.120 -0.005 0.000 0.258 213 V C 1.361 177.372 176.094 -0.138 0.000 1.192 213 V CA -0.368 61.809 62.300 -0.204 0.000 1.116 213 V CB -0.579 31.056 31.823 -0.314 0.000 0.792 213 V HN 0.051 nan 8.190 nan 0.000 0.459 214 C N 5.035 124.263 119.300 -0.120 0.000 2.531 214 C HA 0.192 4.649 4.460 -0.005 0.000 0.401 214 C C 0.254 175.092 174.990 -0.253 0.000 1.473 214 C CA -0.078 58.864 59.018 -0.127 0.000 1.472 214 C CB 0.202 27.896 27.740 -0.076 0.000 2.429 214 C HN 0.583 nan 8.230 nan 0.000 0.620 215 P HA -0.041 nan 4.420 nan 0.000 0.237 215 P C 0.714 177.804 177.300 -0.350 0.000 1.178 215 P CA 1.217 64.172 63.100 -0.243 0.000 0.766 215 P CB 0.108 31.749 31.700 -0.099 0.000 0.876 216 K N -1.066 119.164 120.400 -0.284 0.000 2.358 216 K HA 0.080 4.396 4.320 -0.005 0.000 0.200 216 K C -0.147 176.408 176.600 -0.075 0.000 1.030 216 K CA -0.235 55.968 56.287 -0.140 0.000 1.097 216 K CB -0.520 31.960 32.500 -0.033 0.000 0.862 216 K HN 0.248 nan 8.250 nan 0.000 0.534 217 H N -1.085 118.002 119.070 0.027 0.000 2.692 217 H HA -0.116 4.437 4.556 -0.005 0.000 0.316 217 H C 0.989 176.336 175.328 0.031 0.000 1.176 217 H CA 0.309 56.374 56.048 0.028 0.000 1.142 217 H CB -2.300 27.472 29.762 0.016 0.000 1.475 217 H HN -0.095 nan 8.280 nan 0.000 0.423 218 V N -0.424 119.550 119.914 0.099 0.000 2.719 218 V HA -0.126 3.991 4.120 -0.005 0.000 0.252 218 V C 1.446 177.686 176.094 0.243 0.000 1.065 218 V CA 1.324 63.712 62.300 0.146 0.000 1.086 218 V CB -0.148 31.758 31.823 0.137 0.000 0.700 218 V HN 0.872 nan 8.190 nan 0.000 0.467 219 D N -0.775 119.740 120.400 0.192 0.000 2.760 219 D HA -0.124 4.512 4.640 -0.005 0.000 0.244 219 D C -1.652 174.785 176.300 0.229 0.000 1.123 219 D CA 0.594 54.725 54.000 0.219 0.000 0.719 219 D CB -0.494 40.458 40.800 0.252 0.000 1.045 219 D HN 0.289 nan 8.370 nan 0.000 0.426 220 P HA -0.052 nan 4.420 nan 0.000 0.222 220 P C 1.370 178.587 177.300 -0.139 0.000 1.147 220 P CA 1.720 64.797 63.100 -0.038 0.000 0.790 220 P CB 0.066 31.734 31.700 -0.052 0.000 0.780 221 A N 0.503 123.266 122.820 -0.095 0.000 1.908 221 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 221 A C 2.361 179.730 177.584 -0.359 0.000 1.181 221 A CA 2.192 54.067 52.037 -0.270 0.000 0.627 221 A CB -1.586 17.344 19.000 -0.117 0.000 0.818 221 A HN 0.218 nan 8.150 nan 0.000 0.445 222 A N -0.238 122.529 122.820 -0.089 0.000 1.902 222 A HA 0.163 4.480 4.320 -0.005 0.000 0.217 222 A C 2.494 179.972 177.584 -0.177 0.000 1.181 222 A CA 2.077 54.114 52.037 0.000 0.000 0.623 222 A CB -0.974 18.198 19.000 0.286 0.000 0.818 222 A HN 1.077 nan 8.150 nan 0.000 0.443 223 A N -0.161 122.398 122.820 -0.436 0.000 1.933 223 A HA -0.051 4.266 4.320 -0.005 0.000 0.218 223 A C 2.100 179.243 177.584 -0.734 0.000 1.175 223 A CA 1.465 52.990 52.037 -0.853 0.000 0.628 223 A CB -0.569 17.756 19.000 -1.126 0.000 0.814 223 A HN 0.500 nan 8.150 nan 0.000 0.444 224 I N -0.460 119.795 120.570 -0.524 0.000 2.179 224 I HA -0.259 3.907 4.170 -0.005 0.000 0.242 224 I C 2.597 178.418 176.117 -0.492 0.000 1.088 224 I CA 1.143 62.157 61.300 -0.476 0.000 1.357 224 I CB -0.306 37.465 38.000 -0.381 0.000 1.051 224 I HN 0.284 nan 8.210 nan 0.000 0.409 225 Q N 0.488 120.008 119.800 -0.466 0.000 2.124 225 Q HA -0.231 4.106 4.340 -0.005 0.000 0.202 225 Q C 2.119 177.957 176.000 -0.270 0.000 0.977 225 Q CA 1.522 57.120 55.803 -0.341 0.000 0.850 225 Q CB -0.481 28.108 28.738 -0.248 0.000 0.901 225 Q HN 0.607 nan 8.270 nan 0.000 0.429 226 Q N -0.516 119.096 119.800 -0.313 0.000 2.167 226 Q HA -0.048 4.288 4.340 -0.005 0.000 0.202 226 Q C 2.032 177.826 176.000 -0.343 0.000 0.970 226 Q CA 1.126 56.784 55.803 -0.242 0.000 0.855 226 Q CB -0.199 28.446 28.738 -0.155 0.000 0.911 226 Q HN 0.500 nan 8.270 nan 0.000 0.438 227 G N 1.354 109.825 108.800 -0.548 0.000 2.404 227 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.215 227 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.215 227 G C 1.197 175.881 174.900 -0.360 0.000 1.174 227 G CA 0.477 45.310 45.100 -0.444 0.000 0.780 227 G HN 0.184 nan 8.290 nan 0.000 0.537 228 K N 0.100 120.206 120.400 -0.490 0.000 2.089 228 K HA -0.109 4.208 4.320 -0.005 0.000 0.210 228 K C 2.480 179.021 176.600 -0.098 0.000 1.048 228 K CA 1.352 57.306 56.287 -0.556 0.000 0.926 228 K CB -0.433 31.710 32.500 -0.596 0.000 0.714 228 K HN 0.238 nan 8.250 nan 0.000 0.448 229 V N 1.188 121.062 119.914 -0.066 0.000 2.515 229 V HA -0.195 3.922 4.120 -0.005 0.000 0.250 229 V C 2.115 178.247 176.094 0.063 0.000 1.058 229 V CA 1.738 64.060 62.300 0.037 0.000 1.064 229 V CB -0.366 31.476 31.823 0.032 0.000 0.675 229 V HN 0.271 nan 8.190 nan 0.000 0.461 230 E N -0.277 119.936 120.200 0.021 0.000 2.112 230 E HA -0.098 4.249 4.350 -0.005 0.000 0.190 230 E C 2.465 179.126 176.600 0.102 0.000 0.979 230 E CA 1.172 57.609 56.400 0.061 0.000 0.814 230 E CB -0.304 29.427 29.700 0.052 0.000 0.762 230 E HN 0.448 nan 8.360 nan 0.000 0.460 231 S N -0.663 115.098 115.700 0.101 0.000 2.348 231 S HA -0.151 4.316 4.470 -0.005 0.000 0.221 231 S C 2.067 176.877 174.600 0.350 0.000 1.033 231 S CA 1.727 60.068 58.200 0.236 0.000 1.010 231 S CB -0.399 62.955 63.200 0.256 0.000 0.891 231 S HN 0.262 nan 8.310 nan 0.000 0.442 232 S N 1.360 117.282 115.700 0.371 0.000 2.370 232 S HA -0.075 4.392 4.470 -0.005 0.000 0.226 232 S C 1.864 176.588 174.600 0.206 0.000 1.033 232 S CA 1.184 59.547 58.200 0.272 0.000 1.011 232 S CB -0.329 63.009 63.200 0.231 0.000 0.852 232 S HN 0.531 nan 8.310 nan 0.000 0.457 233 K N 0.691 121.191 120.400 0.166 0.000 2.097 233 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 233 K C 1.882 178.576 176.600 0.156 0.000 1.049 233 K CA 1.514 57.883 56.287 0.137 0.000 0.933 233 K CB -0.254 32.309 32.500 0.106 0.000 0.717 233 K HN 0.273 nan 8.250 nan 0.000 0.442 234 D N 0.335 120.841 120.400 0.177 0.000 2.097 234 D HA -0.161 4.476 4.640 -0.005 0.000 0.197 234 D C 1.653 178.060 176.300 0.178 0.000 0.984 234 D CA 0.869 54.962 54.000 0.155 0.000 0.826 234 D CB -0.081 40.809 40.800 0.151 0.000 0.973 234 D HN 0.144 nan 8.370 nan 0.000 0.460 235 F N 0.140 120.135 119.950 0.075 0.000 2.134 235 F HA -0.141 4.383 4.527 -0.005 0.000 0.299 235 F C 2.021 177.838 175.800 0.029 0.000 1.097 235 F CA 0.883 58.912 58.000 0.048 0.000 1.264 235 F CB -0.168 38.855 39.000 0.038 0.000 1.001 235 F HN 0.036 nan 8.300 nan 0.000 0.479 236 L N 0.431 121.894 121.223 0.401 0.000 1.994 236 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 236 L C 2.311 179.247 176.870 0.110 0.000 1.071 236 L CA 1.783 56.778 54.840 0.259 0.000 0.745 236 L CB -0.685 41.482 42.059 0.180 0.000 0.892 236 L HN 0.263 nan 8.230 nan 0.000 0.431 237 I N -0.934 119.688 120.570 0.088 0.000 2.335 237 I HA -0.333 3.834 4.170 -0.005 0.000 0.251 237 I C 2.374 178.492 176.117 0.000 0.000 1.129 237 I CA 1.231 62.557 61.300 0.043 0.000 1.402 237 I CB -0.139 37.889 38.000 0.047 0.000 1.069 237 I HN 0.412 nan 8.210 nan 0.000 0.424 238 A N -0.686 122.111 122.820 -0.038 0.000 1.897 238 A HA -0.184 4.133 4.320 -0.005 0.000 0.215 238 A C 2.283 179.794 177.584 -0.123 0.000 1.181 238 A CA 2.124 54.103 52.037 -0.098 0.000 0.620 238 A CB -0.982 17.916 19.000 -0.171 0.000 0.821 238 A HN 0.362 nan 8.150 nan 0.000 0.443 239 T N 0.230 114.696 114.554 -0.146 0.000 2.881 239 T HA -0.030 4.317 4.350 -0.005 0.000 0.270 239 T C 1.345 176.023 174.700 -0.036 0.000 1.068 239 T CA 1.275 63.312 62.100 -0.105 0.000 1.131 239 T CB -0.311 68.535 68.868 -0.036 0.000 0.871 239 T HN 0.363 nan 8.240 nan 0.000 0.479 240 L N 0.888 122.104 121.223 -0.013 0.000 2.628 240 L HA 0.213 4.550 4.340 -0.005 0.000 0.229 240 L C 1.047 177.913 176.870 -0.006 0.000 1.137 240 L CA 0.049 54.889 54.840 0.000 0.000 0.909 240 L CB -0.084 41.985 42.059 0.017 0.000 1.137 240 L HN 0.164 nan 8.230 nan 0.000 0.470 241 K N 0.728 121.117 120.400 -0.019 0.000 2.231 241 K HA 0.284 4.600 4.320 -0.005 0.000 0.255 241 K C -2.037 174.551 176.600 -0.020 0.000 1.108 241 K CA -1.278 54.999 56.287 -0.017 0.000 0.997 241 K CB 0.946 33.435 32.500 -0.020 0.000 1.549 241 K HN -0.111 nan 8.250 nan 0.000 0.419 242 P HA -0.062 nan 4.420 nan 0.000 0.227 242 P C -0.217 177.075 177.300 -0.012 0.000 1.161 242 P CA 0.366 63.458 63.100 -0.013 0.000 0.788 242 P CB 0.173 31.868 31.700 -0.008 0.000 0.822 243 R N 0.000 120.494 120.500 -0.010 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 243 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 243 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535