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 2x7f_1_E DATA FIRST_RESID 14 DATA SEQUENCE DLSALRDPAG IFELVELVGX XXXGQVYKGR HVKTGQLAAI KVMDVTGDEE DATA SEQUENCE EEIKQEINML KKYSHHRNIA TYYGAFIKKX XXXXDDQLWL VMEFCGAGSV DATA SEQUENCE TDLIKNXXXX XXKEEWIAYI CREILRGLSH LHQHKVIHRD IKGQNVLLTE DATA SEQUENCE NAEVKLVDFX XXXXXXXXXX XXXXXXXTPY WMAPEVIXXX XXXXXXXDFK DATA SEQUENCE SDLWSLGITA IEMAEGAPPL CDMHPMRALF LIPRNPAPRL KSKKWSKKFQ DATA SEQUENCE SFIESCLVKN HSQRPXXEQL MKHPFIRDQP NERQVRIQLK DHIDRT 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.286 176.300 -0.023 0.000 2.045 14 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 14 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 15 L N 0.227 121.441 121.223 -0.015 0.000 2.325 15 L HA 0.973 5.318 4.340 0.008 0.000 0.281 15 L C 1.863 178.730 176.870 -0.004 0.000 1.004 15 L CA 0.239 55.074 54.840 -0.008 0.000 0.823 15 L CB 0.715 42.770 42.059 -0.006 0.000 1.236 15 L HN 1.695 nan 8.230 nan 0.000 0.415 16 S N 2.064 117.764 115.700 0.000 0.000 2.571 16 S HA 0.303 4.778 4.470 0.008 0.000 0.245 16 S C 1.259 175.866 174.600 0.012 0.000 0.976 16 S CA 1.137 59.341 58.200 0.007 0.000 0.954 16 S CB -0.268 62.938 63.200 0.010 0.000 0.756 16 S HN 2.242 nan 8.310 nan 0.000 0.535 17 A N 1.343 124.168 122.820 0.009 0.000 3.078 17 A HA 0.623 4.948 4.320 0.008 0.000 0.279 17 A C 0.255 177.846 177.584 0.013 0.000 1.594 17 A CA -0.454 51.591 52.037 0.014 0.000 1.301 17 A CB -0.445 18.562 19.000 0.012 0.000 1.162 17 A HN 0.468 nan 8.150 nan 0.000 0.585 18 L N 0.288 121.520 121.223 0.016 0.000 2.416 18 L HA 0.703 5.048 4.340 0.008 0.000 0.263 18 L C 1.238 178.141 176.870 0.055 0.000 1.065 18 L CA -0.897 53.946 54.840 0.005 0.000 0.798 18 L CB 0.472 42.517 42.059 -0.023 0.000 1.267 18 L HN 0.583 nan 8.230 nan 0.000 0.467 19 R N 0.185 120.738 120.500 0.088 0.000 2.560 19 R HA 0.201 4.546 4.340 0.008 0.000 0.270 19 R C -0.432 176.060 176.300 0.320 0.000 1.074 19 R CA -0.559 55.660 56.100 0.199 0.000 1.140 19 R CB 0.118 30.570 30.300 0.254 0.000 1.073 19 R HN 0.747 nan 8.270 nan 0.000 0.527 20 D N 1.716 122.245 120.400 0.216 0.000 2.350 20 D HA 0.120 4.765 4.640 0.008 0.000 0.249 20 D C -1.331 175.025 176.300 0.093 0.000 1.119 20 D CA -1.529 52.561 54.000 0.149 0.000 0.886 20 D CB 1.716 42.556 40.800 0.066 0.000 1.195 20 D HN 0.356 nan 8.370 nan 0.000 0.437 21 P HA 0.019 nan 4.420 nan 0.000 0.233 21 P C 0.120 177.264 177.300 -0.259 0.000 1.167 21 P CA 0.063 62.911 63.100 -0.421 0.000 0.770 21 P CB 0.021 31.470 31.700 -0.418 0.000 0.837 22 A N 0.704 123.446 122.820 -0.131 0.000 2.573 22 A HA 0.329 4.654 4.320 0.008 0.000 0.250 22 A C 1.638 179.151 177.584 -0.119 0.000 1.049 22 A CA 0.884 52.858 52.037 -0.105 0.000 0.767 22 A CB -1.366 17.597 19.000 -0.063 0.000 0.965 22 A HN 0.411 nan 8.150 nan 0.000 0.514 23 G N 0.036 108.751 108.800 -0.141 0.000 2.225 23 G HA2 -0.173 3.792 3.960 0.008 0.000 0.254 23 G HA3 -0.173 3.792 3.960 0.008 0.000 0.254 23 G C 1.028 175.783 174.900 -0.242 0.000 0.988 23 G CA 1.132 46.136 45.100 -0.160 0.000 0.625 23 G HN 2.002 nan 8.290 nan 0.000 0.527 24 I N -1.126 119.272 120.570 -0.286 0.000 2.900 24 I HA 0.783 4.957 4.170 0.008 0.000 0.251 24 I C 0.930 176.653 176.117 -0.658 0.000 1.102 24 I CA 1.209 62.247 61.300 -0.436 0.000 1.457 24 I CB -0.287 37.546 38.000 -0.279 0.000 1.285 24 I HN 0.185 nan 8.210 nan 0.000 0.459 25 F N 0.499 120.236 119.950 -0.356 0.000 2.540 25 F HA 0.669 5.201 4.527 0.008 0.000 0.317 25 F C 0.230 175.896 175.800 -0.224 0.000 1.104 25 F CA -0.340 57.505 58.000 -0.258 0.000 0.913 25 F CB 1.751 40.592 39.000 -0.265 0.000 1.170 25 F HN 0.395 nan 8.300 nan 0.000 0.450 26 E N 1.941 122.160 120.200 0.030 0.000 2.222 26 E HA 0.814 5.169 4.350 0.008 0.000 0.267 26 E C -1.130 175.457 176.600 -0.022 0.000 0.884 26 E CA -0.706 55.672 56.400 -0.036 0.000 0.764 26 E CB 1.274 30.933 29.700 -0.069 0.000 1.169 26 E HN 0.935 nan 8.360 nan 0.000 0.413 27 L N 1.304 122.478 121.223 -0.081 0.000 2.380 27 L HA 0.810 5.155 4.340 0.008 0.000 0.273 27 L C 1.553 178.400 176.870 -0.038 0.000 1.138 27 L CA 0.560 55.340 54.840 -0.098 0.000 0.832 27 L CB -0.001 41.877 42.059 -0.302 0.000 1.124 27 L HN 1.410 nan 8.230 nan 0.000 0.454 28 V N 1.170 121.092 119.914 0.014 0.000 2.721 28 V HA 0.729 4.854 4.120 0.008 0.000 0.236 28 V C 0.883 177.019 176.094 0.069 0.000 1.116 28 V CA 1.475 63.785 62.300 0.018 0.000 1.148 28 V CB -0.364 31.448 31.823 -0.018 0.000 0.886 28 V HN 1.569 nan 8.190 nan 0.000 0.490 29 E N -0.563 119.709 120.200 0.121 0.000 2.390 29 E HA 0.698 5.053 4.350 0.008 0.000 0.277 29 E C -1.184 175.518 176.600 0.170 0.000 0.939 29 E CA -0.304 56.179 56.400 0.138 0.000 0.769 29 E CB 1.600 31.343 29.700 0.072 0.000 1.251 29 E HN 1.071 nan 8.360 nan 0.000 0.450 30 L N 1.573 122.827 121.223 0.052 0.000 2.349 30 L HA 0.698 5.043 4.340 0.008 0.000 0.275 30 L C 1.315 178.118 176.870 -0.112 0.000 1.115 30 L CA 0.761 55.455 54.840 -0.243 0.000 0.820 30 L CB 0.968 42.803 42.059 -0.374 0.000 1.135 30 L HN 0.901 nan 8.230 nan 0.000 0.445 31 V N 4.180 124.023 119.914 -0.117 0.000 2.391 31 V HA 0.450 4.575 4.120 0.008 0.000 0.237 31 V C 0.974 177.032 176.094 -0.059 0.000 1.046 31 V CA 1.392 63.683 62.300 -0.016 0.000 1.053 31 V CB -0.961 30.906 31.823 0.074 0.000 0.704 31 V HN 0.792 nan 8.190 nan 0.000 0.475 38 Q N -0.277 119.516 119.800 -0.011 0.000 2.456 38 Q HA 0.814 5.159 4.340 0.008 0.000 0.234 38 Q C -0.080 175.882 176.000 -0.064 0.000 1.061 38 Q CA -0.087 55.675 55.803 -0.068 0.000 0.896 38 Q CB 0.427 29.158 28.738 -0.010 0.000 1.233 38 Q HN 2.190 nan 8.270 nan 0.000 0.506 39 V N 1.789 121.620 119.914 -0.138 0.000 2.435 39 V HA 0.870 4.995 4.120 0.008 0.000 0.290 39 V C -0.767 175.222 176.094 -0.175 0.000 1.030 39 V CA -1.142 61.131 62.300 -0.044 0.000 0.881 39 V CB 1.182 33.013 31.823 0.013 0.000 0.983 39 V HN 0.813 nan 8.190 nan 0.000 0.445 40 Y N 2.917 123.244 120.300 0.045 0.000 2.549 40 Y HA 0.683 5.238 4.550 0.008 0.000 0.339 40 Y C 0.635 176.549 175.900 0.023 0.000 1.053 40 Y CA -0.705 57.414 58.100 0.032 0.000 1.105 40 Y CB 1.735 40.199 38.460 0.007 0.000 1.258 40 Y HN 0.679 nan 8.280 nan 0.000 0.478 41 K N 1.196 121.678 120.400 0.137 0.000 2.284 41 K HA 0.648 4.973 4.320 0.008 0.000 0.287 41 K C 0.072 176.621 176.600 -0.085 0.000 1.081 41 K CA -0.041 56.168 56.287 -0.130 0.000 0.910 41 K CB 0.021 32.390 32.500 -0.218 0.000 1.088 41 K HN 0.940 nan 8.250 nan 0.000 0.478 42 G N -0.138 108.603 108.800 -0.100 0.000 2.509 42 G HA2 0.739 4.704 3.960 0.008 0.000 0.328 42 G HA3 0.739 4.704 3.960 0.008 0.000 0.328 42 G C -0.399 174.519 174.900 0.031 0.000 1.194 42 G CA -0.197 44.907 45.100 0.006 0.000 0.967 42 G HN 1.107 nan 8.290 nan 0.000 0.488 43 R N -0.114 120.459 120.500 0.122 0.000 2.574 43 R HA 0.534 4.879 4.340 0.008 0.000 0.288 43 R C -0.633 175.721 176.300 0.090 0.000 1.004 43 R CA -0.836 55.321 56.100 0.094 0.000 0.895 43 R CB 0.636 30.932 30.300 -0.007 0.000 1.191 43 R HN 0.898 nan 8.270 nan 0.000 0.444 44 H N 2.857 121.860 119.070 -0.112 0.000 2.878 44 H HA 0.327 4.888 4.556 0.008 0.000 0.290 44 H C 1.575 176.700 175.328 -0.338 0.000 1.065 44 H CA 0.796 56.516 56.048 -0.547 0.000 1.477 44 H CB 1.290 30.751 29.762 -0.501 0.000 1.484 44 H HN 0.665 nan 8.280 nan 0.000 0.504 45 V N 5.529 125.028 119.914 -0.693 0.000 2.231 45 V HA -0.382 3.743 4.120 0.008 0.000 0.248 45 V C 2.438 178.315 176.094 -0.361 0.000 1.054 45 V CA 3.624 65.659 62.300 -0.441 0.000 1.015 45 V CB -1.421 30.171 31.823 -0.384 0.000 0.638 45 V HN 0.804 nan 8.190 nan 0.000 0.444 46 K N 0.100 120.210 120.400 -0.484 0.000 2.097 46 K HA -0.119 4.206 4.320 0.008 0.000 0.205 46 K C 2.241 178.802 176.600 -0.065 0.000 1.050 46 K CA 2.536 58.690 56.287 -0.222 0.000 0.938 46 K CB -1.392 31.005 32.500 -0.172 0.000 0.718 46 K HN 1.012 nan 8.250 nan 0.000 0.442 47 T N -5.160 109.440 114.554 0.077 0.000 3.040 47 T HA 0.356 4.710 4.350 0.008 0.000 0.252 47 T C 1.857 176.577 174.700 0.032 0.000 1.064 47 T CA 1.220 63.374 62.100 0.090 0.000 1.110 47 T CB 0.297 69.235 68.868 0.117 0.000 0.921 47 T HN 1.406 nan 8.240 nan 0.000 0.480 48 G N 1.370 110.180 108.800 0.015 0.000 2.159 48 G HA2 -0.218 3.747 3.960 0.008 0.000 0.256 48 G HA3 -0.218 3.747 3.960 0.008 0.000 0.256 48 G C -0.064 174.849 174.900 0.021 0.000 0.977 48 G CA -0.054 45.043 45.100 -0.005 0.000 0.652 48 G HN 0.632 nan 8.290 nan 0.000 0.531 49 Q N -0.086 119.743 119.800 0.048 0.000 2.314 49 Q HA 0.635 4.980 4.340 0.008 0.000 0.258 49 Q C 0.957 177.014 176.000 0.095 0.000 0.954 49 Q CA 0.487 56.322 55.803 0.053 0.000 0.890 49 Q CB 0.786 29.528 28.738 0.007 0.000 1.210 49 Q HN 1.229 nan 8.270 nan 0.000 0.410 50 L N 0.649 121.922 121.223 0.083 0.000 2.395 50 L HA 0.823 5.168 4.340 0.008 0.000 0.269 50 L C 0.321 177.285 176.870 0.157 0.000 1.133 50 L CA -0.235 54.618 54.840 0.022 0.000 0.812 50 L CB 0.470 42.448 42.059 -0.135 0.000 1.125 50 L HN 0.844 nan 8.230 nan 0.000 0.452 51 A N 2.085 124.963 122.820 0.097 0.000 2.587 51 A HA 0.952 5.277 4.320 0.008 0.000 0.293 51 A C -0.027 177.620 177.584 0.106 0.000 1.087 51 A CA -0.168 52.012 52.037 0.237 0.000 0.692 51 A CB 0.990 20.182 19.000 0.320 0.000 1.291 51 A HN 2.693 nan 8.150 nan 0.000 0.407 52 A N 0.203 123.150 122.820 0.211 0.000 2.276 52 A HA 0.683 5.007 4.320 0.008 0.000 0.300 52 A C -0.005 177.625 177.584 0.077 0.000 1.235 52 A CA 0.394 52.561 52.037 0.218 0.000 0.867 52 A CB -0.276 18.879 19.000 0.258 0.000 1.137 52 A HN 2.335 nan 8.150 nan 0.000 0.527 53 I N 1.203 121.827 120.570 0.089 0.000 2.382 53 I HA 0.817 4.992 4.170 0.008 0.000 0.285 53 I C 0.345 176.551 176.117 0.148 0.000 1.007 53 I CA -0.498 60.838 61.300 0.059 0.000 1.142 53 I CB 0.435 38.433 38.000 -0.003 0.000 1.289 53 I HN 1.032 nan 8.210 nan 0.000 0.453 54 K N 4.577 125.042 120.400 0.109 0.000 2.262 54 K HA 0.867 5.192 4.320 0.008 0.000 0.282 54 K C -0.389 176.290 176.600 0.132 0.000 1.066 54 K CA 0.256 56.617 56.287 0.123 0.000 0.901 54 K CB 0.630 33.181 32.500 0.085 0.000 1.089 54 K HN 2.417 nan 8.250 nan 0.000 0.476 55 V N 0.831 120.858 119.914 0.187 0.000 2.350 55 V HA 0.874 4.999 4.120 0.008 0.000 0.276 55 V C 0.271 176.436 176.094 0.118 0.000 1.028 55 V CA -0.277 62.114 62.300 0.151 0.000 0.860 55 V CB 0.752 32.679 31.823 0.173 0.000 0.990 55 V HN 1.421 nan 8.190 nan 0.000 0.453 56 M N 2.603 122.254 119.600 0.084 0.000 2.446 56 M HA 0.698 5.183 4.480 0.008 0.000 0.294 56 M C -0.773 175.560 176.300 0.054 0.000 1.158 56 M CA -0.976 54.364 55.300 0.066 0.000 0.899 56 M CB 1.369 34.004 32.600 0.057 0.000 1.687 56 M HN 0.732 nan 8.290 nan 0.000 0.455 57 D N 3.034 123.462 120.400 0.046 0.000 2.358 57 D HA 0.477 5.122 4.640 0.008 0.000 0.258 57 D C 0.779 177.100 176.300 0.034 0.000 1.223 57 D CA 0.491 54.514 54.000 0.038 0.000 0.886 57 D CB 1.266 42.086 40.800 0.033 0.000 1.120 57 D HN 0.923 nan 8.370 nan 0.000 0.482 58 V N 2.066 122.000 119.914 0.033 0.000 1.935 58 V HA 0.359 4.484 4.120 0.008 0.000 0.262 58 V C 1.241 177.349 176.094 0.024 0.000 1.726 58 V CA 0.129 62.447 62.300 0.029 0.000 1.656 58 V CB -1.362 30.480 31.823 0.032 0.000 1.532 58 V HN 0.611 nan 8.190 nan 0.000 0.509 59 T N 1.333 115.900 114.554 0.022 0.000 2.888 59 T HA 0.437 4.792 4.350 0.008 0.000 0.301 59 T C 1.583 176.293 174.700 0.015 0.000 1.001 59 T CA 0.150 62.261 62.100 0.018 0.000 1.147 59 T CB 0.684 69.562 68.868 0.017 0.000 0.931 59 T HN 1.005 nan 8.240 nan 0.000 0.541 60 G N 1.326 110.134 108.800 0.014 0.000 2.469 60 G HA2 -0.133 3.832 3.960 0.008 0.000 0.220 60 G HA3 -0.133 3.832 3.960 0.008 0.000 0.220 60 G C 1.545 176.451 174.900 0.010 0.000 1.136 60 G CA 1.636 46.743 45.100 0.011 0.000 0.759 60 G HN 0.964 nan 8.290 nan 0.000 0.562 61 D N -0.010 120.396 120.400 0.010 0.000 2.117 61 D HA 0.147 4.792 4.640 0.008 0.000 0.197 61 D C 2.011 178.316 176.300 0.009 0.000 0.987 61 D CA 2.032 56.037 54.000 0.009 0.000 0.829 61 D CB -0.591 40.215 40.800 0.009 0.000 0.961 61 D HN 0.621 nan 8.370 nan 0.000 0.460 62 E N -0.943 119.264 120.200 0.011 0.000 2.499 62 E HA 0.525 4.880 4.350 0.008 0.000 0.207 62 E C 1.405 178.012 176.600 0.012 0.000 1.034 62 E CA 0.969 57.376 56.400 0.011 0.000 1.098 62 E CB -1.049 28.659 29.700 0.013 0.000 1.148 62 E HN 0.781 nan 8.360 nan 0.000 0.447 63 E N -0.089 120.117 120.200 0.011 0.000 2.112 63 E HA 0.019 4.373 4.350 0.008 0.000 0.190 63 E C 2.196 178.800 176.600 0.006 0.000 0.979 63 E CA 1.372 57.778 56.400 0.010 0.000 0.814 63 E CB -0.890 28.816 29.700 0.010 0.000 0.762 63 E HN 0.786 nan 8.360 nan 0.000 0.460 64 E N 0.302 120.505 120.200 0.005 0.000 2.085 64 E HA -0.149 4.206 4.350 0.008 0.000 0.194 64 E C 2.268 178.869 176.600 0.002 0.000 0.994 64 E CA 2.540 58.941 56.400 0.002 0.000 0.801 64 E CB -1.321 28.380 29.700 0.003 0.000 0.743 64 E HN 0.851 nan 8.360 nan 0.000 0.453 65 E N -0.196 120.007 120.200 0.004 0.000 2.106 65 E HA 0.120 4.475 4.350 0.008 0.000 0.192 65 E C 2.435 179.038 176.600 0.006 0.000 0.984 65 E CA 2.366 58.769 56.400 0.005 0.000 0.806 65 E CB -1.283 28.421 29.700 0.007 0.000 0.750 65 E HN 1.211 nan 8.360 nan 0.000 0.458 66 I N 1.287 121.862 120.570 0.008 0.000 2.252 66 I HA 0.154 4.329 4.170 0.008 0.000 0.245 66 I C 2.951 179.067 176.117 -0.002 0.000 1.102 66 I CA 2.828 64.134 61.300 0.010 0.000 1.385 66 I CB -1.816 36.195 38.000 0.018 0.000 1.064 66 I HN 0.650 nan 8.210 nan 0.000 0.414 67 K N 0.357 120.753 120.400 -0.007 0.000 2.097 67 K HA -0.108 4.217 4.320 0.008 0.000 0.206 67 K C 2.339 178.918 176.600 -0.035 0.000 1.049 67 K CA 2.375 58.650 56.287 -0.021 0.000 0.933 67 K CB -1.654 30.837 32.500 -0.015 0.000 0.717 67 K HN 1.107 nan 8.250 nan 0.000 0.442 68 Q N 0.238 120.025 119.800 -0.022 0.000 2.119 68 Q HA -0.116 4.228 4.340 0.008 0.000 0.201 68 Q C 2.133 178.115 176.000 -0.029 0.000 0.972 68 Q CA 1.978 57.769 55.803 -0.020 0.000 0.847 68 Q CB -0.977 27.759 28.738 -0.003 0.000 0.903 68 Q HN 0.819 nan 8.270 nan 0.000 0.433 69 E N -0.396 119.791 120.200 -0.023 0.000 2.077 69 E HA -0.108 4.247 4.350 0.008 0.000 0.193 69 E C 2.251 178.792 176.600 -0.099 0.000 0.989 69 E CA 1.964 58.352 56.400 -0.021 0.000 0.800 69 E CB -0.989 28.718 29.700 0.013 0.000 0.746 69 E HN 1.048 nan 8.360 nan 0.000 0.452 70 I N 1.000 121.496 120.570 -0.124 0.000 2.179 70 I HA -0.237 3.937 4.170 0.008 0.000 0.242 70 I C 2.275 178.166 176.117 -0.375 0.000 1.088 70 I CA 2.786 63.932 61.300 -0.257 0.000 1.357 70 I CB -1.809 36.096 38.000 -0.159 0.000 1.051 70 I HN 0.516 nan 8.210 nan 0.000 0.409 71 N N 0.567 119.127 118.700 -0.232 0.000 2.120 71 N HA -0.103 4.642 4.740 0.008 0.000 0.188 71 N C 2.217 177.581 175.510 -0.243 0.000 1.024 71 N CA 2.621 55.539 53.050 -0.219 0.000 0.852 71 N CB -0.451 37.962 38.487 -0.123 0.000 1.003 71 N HN 0.685 nan 8.380 nan 0.000 0.424 72 M N 1.015 120.519 119.600 -0.161 0.000 2.086 72 M HA 0.140 4.625 4.480 0.008 0.000 0.261 72 M C 2.826 178.959 176.300 -0.279 0.000 1.067 72 M CA 2.146 57.401 55.300 -0.074 0.000 1.116 72 M CB -2.123 30.456 32.600 -0.035 0.000 1.348 72 M HN 0.297 nan 8.290 nan 0.000 0.407 73 L N 0.267 121.247 121.223 -0.405 0.000 2.056 73 L HA 0.127 4.472 4.340 0.008 0.000 0.207 73 L C 2.859 179.430 176.870 -0.498 0.000 1.078 73 L CA 3.232 57.783 54.840 -0.482 0.000 0.749 73 L CB -2.522 39.303 42.059 -0.390 0.000 0.901 73 L HN 0.827 nan 8.230 nan 0.000 0.433 74 K N -0.303 119.735 120.400 -0.604 0.000 2.097 74 K HA -0.155 4.170 4.320 0.008 0.000 0.206 74 K C 2.479 178.987 176.600 -0.154 0.000 1.049 74 K CA 1.837 57.897 56.287 -0.377 0.000 0.933 74 K CB -0.819 31.440 32.500 -0.402 0.000 0.717 74 K HN 0.637 nan 8.250 nan 0.000 0.442 75 K N -1.020 119.150 120.400 -0.382 0.000 2.128 75 K HA 0.120 4.444 4.320 0.008 0.000 0.202 75 K C 2.035 178.296 176.600 -0.564 0.000 1.050 75 K CA 1.188 57.132 56.287 -0.571 0.000 0.966 75 K CB -0.232 31.618 32.500 -1.084 0.000 0.759 75 K HN 0.757 nan 8.250 nan 0.000 0.454 76 Y N 0.400 120.601 120.300 -0.165 0.000 2.444 76 Y HA 0.210 4.766 4.550 0.010 0.000 0.249 76 Y C 2.137 177.959 175.900 -0.130 0.000 1.134 76 Y CA 0.211 58.209 58.100 -0.169 0.000 1.261 76 Y CB -0.055 38.248 38.460 -0.260 0.000 1.143 76 Y HN 0.187 nan 8.280 nan 0.000 0.523 77 S N -1.127 114.426 115.700 -0.245 0.000 2.603 77 S HA -0.061 4.414 4.470 0.008 0.000 0.220 77 S C 0.622 175.003 174.600 -0.366 0.000 0.967 77 S CA 0.118 58.122 58.200 -0.326 0.000 0.920 77 S CB -0.719 62.244 63.200 -0.395 0.000 0.773 77 S HN 0.442 nan 8.310 nan 0.000 0.529 78 H N 1.593 120.666 119.070 0.005 0.000 2.813 78 H HA 0.240 4.801 4.556 0.008 0.000 0.312 78 H C 0.055 175.340 175.328 -0.072 0.000 1.228 78 H CA 0.162 56.208 56.048 -0.005 0.000 1.154 78 H CB -0.538 29.237 29.762 0.021 0.000 1.418 78 H HN 0.540 nan 8.280 nan 0.000 0.525 79 H N 1.039 119.957 119.070 -0.254 0.000 2.622 79 H HA 0.122 4.683 4.556 0.008 0.000 0.363 79 H C 1.087 176.318 175.328 -0.161 0.000 1.151 79 H CA -0.631 55.200 56.048 -0.361 0.000 1.184 79 H CB 1.651 30.884 29.762 -0.881 0.000 1.643 79 H HN 0.306 nan 8.280 nan 0.000 0.531 80 R N 2.200 122.405 120.500 -0.491 0.000 2.193 80 R HA -0.074 4.271 4.340 0.008 0.000 0.229 80 R C 0.132 176.422 176.300 -0.018 0.000 1.110 80 R CA 1.734 57.707 56.100 -0.211 0.000 0.988 80 R CB -0.205 29.953 30.300 -0.236 0.000 0.871 80 R HN 0.432 nan 8.270 nan 0.000 0.458 81 N N 0.201 119.033 118.700 0.220 0.000 2.235 81 N HA 0.280 5.025 4.740 0.008 0.000 0.209 81 N C -0.832 174.771 175.510 0.156 0.000 1.122 81 N CA -0.060 53.111 53.050 0.203 0.000 0.845 81 N CB 0.633 39.263 38.487 0.238 0.000 1.004 81 N HN 0.119 nan 8.380 nan 0.000 0.499 82 I N 0.398 121.053 120.570 0.141 0.000 2.533 82 I HA 0.384 4.558 4.170 0.008 0.000 0.290 82 I C -0.383 175.761 176.117 0.045 0.000 1.056 82 I CA -1.302 60.074 61.300 0.126 0.000 1.057 82 I CB 1.915 40.011 38.000 0.161 0.000 1.240 82 I HN -0.097 nan 8.210 nan 0.000 0.423 83 A N 4.391 127.237 122.820 0.043 0.000 2.537 83 A HA 0.272 4.597 4.320 0.008 0.000 0.260 83 A C 0.414 177.931 177.584 -0.112 0.000 1.082 83 A CA 0.244 52.261 52.037 -0.034 0.000 0.765 83 A CB -0.555 18.435 19.000 -0.018 0.000 1.019 83 A HN 0.700 nan 8.150 nan 0.000 0.507 84 T N 3.157 117.598 114.554 -0.189 0.000 2.888 84 T HA 0.190 4.545 4.350 0.008 0.000 0.301 84 T C -0.048 174.416 174.700 -0.394 0.000 1.001 84 T CA 0.482 62.428 62.100 -0.258 0.000 1.147 84 T CB 0.042 68.866 68.868 -0.074 0.000 0.931 84 T HN 0.471 nan 8.240 nan 0.000 0.541 85 Y N 3.120 123.200 120.300 -0.368 0.000 2.402 85 Y HA 0.196 4.751 4.550 0.008 0.000 0.333 85 Y C 0.211 176.111 175.900 0.000 0.000 1.076 85 Y CA -0.500 57.462 58.100 -0.230 0.000 1.299 85 Y CB 0.189 38.544 38.460 -0.174 0.000 1.197 85 Y HN 0.783 nan 8.280 nan 0.000 0.517 86 Y N 3.781 123.757 120.300 -0.539 0.000 2.535 86 Y HA 0.400 4.955 4.550 0.009 0.000 0.266 86 Y C 1.287 176.848 175.900 -0.565 0.000 1.088 86 Y CA -0.183 57.696 58.100 -0.369 0.000 1.285 86 Y CB 1.079 39.449 38.460 -0.149 0.000 1.166 86 Y HN 0.803 nan 8.280 nan 0.000 0.525 87 G N 0.079 108.289 108.800 -0.984 0.000 2.352 87 G HA2 0.449 4.414 3.960 0.008 0.000 0.302 87 G HA3 0.449 4.414 3.960 0.008 0.000 0.302 87 G C -2.166 172.428 174.900 -0.510 0.000 1.370 87 G CA -0.382 44.281 45.100 -0.729 0.000 0.918 87 G HN 0.198 nan 8.290 nan 0.000 0.610 88 A N -0.624 121.969 122.820 -0.378 0.000 2.414 88 A HA 0.973 5.298 4.320 0.008 0.000 0.306 88 A C -1.419 175.879 177.584 -0.477 0.000 1.054 88 A CA -0.636 51.285 52.037 -0.192 0.000 0.724 88 A CB 1.227 20.255 19.000 0.046 0.000 1.267 88 A HN 1.231 nan 8.150 nan 0.000 0.418 89 F N -0.264 119.705 119.950 0.031 0.000 2.599 89 F HA 0.743 5.275 4.527 0.008 0.000 0.311 89 F C 0.361 176.179 175.800 0.030 0.000 1.076 89 F CA -0.458 57.565 58.000 0.038 0.000 0.937 89 F CB 2.338 41.363 39.000 0.042 0.000 1.282 89 F HN 0.708 nan 8.300 nan 0.000 0.460 90 I N 0.464 121.165 120.570 0.219 0.000 2.466 90 I HA 0.816 4.990 4.170 0.008 0.000 0.289 90 I C -0.413 175.769 176.117 0.109 0.000 1.026 90 I CA -1.267 60.109 61.300 0.128 0.000 1.078 90 I CB 0.817 38.866 38.000 0.082 0.000 1.249 90 I HN 0.680 nan 8.210 nan 0.000 0.429 91 K N 4.330 124.775 120.400 0.074 0.000 2.250 91 K HA 0.774 5.099 4.320 0.008 0.000 0.280 91 K C 0.355 176.977 176.600 0.036 0.000 1.098 91 K CA 0.067 56.380 56.287 0.044 0.000 0.916 91 K CB -0.173 32.339 32.500 0.020 0.000 1.209 91 K HN 1.941 nan 8.250 nan 0.000 0.461 99 D N -0.144 120.269 120.400 0.023 0.000 2.424 99 D HA 0.595 5.240 4.640 0.008 0.000 0.244 99 D C 0.356 176.675 176.300 0.032 0.000 1.134 99 D CA 1.027 55.043 54.000 0.026 0.000 0.881 99 D CB 0.096 40.912 40.800 0.028 0.000 1.191 99 D HN 1.140 nan 8.370 nan 0.000 0.445 100 Q N 0.879 120.699 119.800 0.033 0.000 2.278 100 Q HA 0.596 4.941 4.340 0.008 0.000 0.257 100 Q C -0.315 175.716 176.000 0.051 0.000 0.928 100 Q CA -0.645 55.181 55.803 0.039 0.000 0.932 100 Q CB 1.165 29.921 28.738 0.030 0.000 1.221 100 Q HN 0.862 nan 8.270 nan 0.000 0.434 101 L N 1.577 122.836 121.223 0.060 0.000 2.307 101 L HA 0.841 5.186 4.340 0.008 0.000 0.282 101 L C -0.015 176.907 176.870 0.087 0.000 1.051 101 L CA -0.392 54.494 54.840 0.077 0.000 0.804 101 L CB 0.945 43.044 42.059 0.067 0.000 1.197 101 L HN 0.888 nan 8.230 nan 0.000 0.431 102 W N 5.708 127.079 121.300 0.118 0.000 2.294 102 W HA 0.684 5.349 4.660 0.008 0.000 0.314 102 W C -0.970 175.621 176.519 0.119 0.000 1.044 102 W CA -0.716 56.698 57.345 0.114 0.000 1.284 102 W CB 0.589 30.123 29.460 0.124 0.000 1.231 102 W HN 0.857 nan 8.180 nan 0.000 0.419 103 L N 3.247 124.520 121.223 0.083 0.000 2.270 103 L HA 0.775 5.120 4.340 0.008 0.000 0.286 103 L C 0.195 177.064 176.870 -0.003 0.000 1.059 103 L CA -0.586 54.299 54.840 0.074 0.000 0.839 103 L CB 0.094 42.212 42.059 0.099 0.000 1.221 103 L HN 1.672 nan 8.230 nan 0.000 0.431 104 V N 3.728 123.582 119.914 -0.101 0.000 2.408 104 V HA 0.764 4.888 4.120 0.008 0.000 0.267 104 V C 0.190 176.142 176.094 -0.237 0.000 1.047 104 V CA -0.409 61.756 62.300 -0.225 0.000 0.937 104 V CB 0.845 32.406 31.823 -0.438 0.000 0.999 104 V HN 0.883 nan 8.190 nan 0.000 0.472 105 M N 2.915 122.397 119.600 -0.196 0.000 2.691 105 M HA 0.478 4.962 4.480 0.008 0.000 0.293 105 M C -0.139 175.894 176.300 -0.444 0.000 1.259 105 M CA -0.755 54.339 55.300 -0.344 0.000 0.827 105 M CB 1.985 34.506 32.600 -0.131 0.000 1.753 105 M HN 0.866 nan 8.290 nan 0.000 0.465 106 E N 1.057 120.871 120.200 -0.643 0.000 2.417 106 E HA 0.043 4.398 4.350 0.008 0.000 0.261 106 E C -1.428 175.195 176.600 0.038 0.000 1.000 106 E CA -0.018 56.189 56.400 -0.322 0.000 0.919 106 E CB 0.529 30.082 29.700 -0.244 0.000 0.955 106 E HN 0.367 nan 8.360 nan 0.000 0.455 107 F N 4.990 124.962 119.950 0.038 0.000 2.412 107 F HA 0.230 4.762 4.527 0.009 0.000 0.348 107 F C -0.582 175.235 175.800 0.029 0.000 1.102 107 F CA -0.984 57.042 58.000 0.044 0.000 1.196 107 F CB 0.629 39.680 39.000 0.086 0.000 1.144 107 F HN 0.410 nan 8.300 nan 0.000 0.541 108 C N 6.189 125.075 119.300 -0.690 0.000 2.317 108 C HA 0.320 4.784 4.460 0.008 0.000 0.306 108 C C 1.640 176.118 174.990 -0.853 0.000 1.087 108 C CA -0.536 58.151 59.018 -0.553 0.000 1.529 108 C CB -0.083 27.480 27.740 -0.295 0.000 1.880 108 C HN 1.090 nan 8.230 nan 0.000 0.417 109 G N 1.728 110.082 108.800 -0.744 0.000 2.470 109 G HA2 -0.029 3.936 3.960 0.008 0.000 0.220 109 G HA3 -0.029 3.936 3.960 0.008 0.000 0.220 109 G C 1.465 176.233 174.900 -0.220 0.000 1.121 109 G CA 1.128 45.950 45.100 -0.462 0.000 0.766 109 G HN 0.807 nan 8.290 nan 0.000 0.553 110 A N -0.666 122.036 122.820 -0.196 0.000 2.081 110 A HA 0.556 4.881 4.320 0.008 0.000 0.214 110 A C 1.530 179.047 177.584 -0.111 0.000 1.158 110 A CA 1.386 53.350 52.037 -0.121 0.000 0.724 110 A CB -0.285 18.650 19.000 -0.109 0.000 0.826 110 A HN 1.749 nan 8.150 nan 0.000 0.463 111 G N -0.684 108.027 108.800 -0.148 0.000 2.660 111 G HA2 0.107 4.072 3.960 0.008 0.000 0.247 111 G HA3 0.107 4.072 3.960 0.008 0.000 0.247 111 G C 0.143 174.986 174.900 -0.095 0.000 1.328 111 G CA -0.076 44.958 45.100 -0.111 0.000 0.884 111 G HN 1.585 nan 8.290 nan 0.000 0.531 112 S N -1.178 114.478 115.700 -0.073 0.000 2.600 112 S HA 0.656 5.130 4.470 0.008 0.000 0.265 112 S C 2.078 176.649 174.600 -0.049 0.000 1.325 112 S CA 0.573 58.733 58.200 -0.067 0.000 1.002 112 S CB 1.191 64.352 63.200 -0.065 0.000 0.921 112 S HN 2.318 nan 8.310 nan 0.000 0.554 113 V N 0.905 120.792 119.914 -0.046 0.000 2.515 113 V HA -0.077 4.048 4.120 0.008 0.000 0.250 113 V C 2.593 178.691 176.094 0.006 0.000 1.058 113 V CA 2.504 64.794 62.300 -0.018 0.000 1.064 113 V CB -1.701 30.111 31.823 -0.018 0.000 0.675 113 V HN 1.011 nan 8.190 nan 0.000 0.461 114 T N 0.604 115.155 114.554 -0.005 0.000 2.708 114 T HA -0.087 4.268 4.350 0.008 0.000 0.266 114 T C 2.037 176.748 174.700 0.020 0.000 1.037 114 T CA 2.064 64.175 62.100 0.018 0.000 1.146 114 T CB -0.636 68.234 68.868 0.002 0.000 0.865 114 T HN 0.885 nan 8.240 nan 0.000 0.435 115 D N 1.024 121.426 120.400 0.003 0.000 2.144 115 D HA 0.155 4.799 4.640 0.008 0.000 0.200 115 D C 2.379 178.688 176.300 0.016 0.000 0.978 115 D CA 1.534 55.537 54.000 0.005 0.000 0.833 115 D CB -1.023 39.771 40.800 -0.009 0.000 0.961 115 D HN 0.451 nan 8.370 nan 0.000 0.470 116 L N 0.331 121.564 121.223 0.016 0.000 2.093 116 L HA 0.298 4.643 4.340 0.008 0.000 0.208 116 L C 3.300 180.211 176.870 0.068 0.000 1.085 116 L CA 2.741 57.603 54.840 0.036 0.000 0.755 116 L CB -1.724 40.351 42.059 0.026 0.000 0.904 116 L HN 0.779 nan 8.230 nan 0.000 0.435 117 I N -0.167 120.441 120.570 0.062 0.000 2.202 117 I HA 0.001 4.176 4.170 0.008 0.000 0.242 117 I C 2.997 179.145 176.117 0.052 0.000 1.091 117 I CA 2.972 64.311 61.300 0.067 0.000 1.368 117 I CB -1.787 36.251 38.000 0.064 0.000 1.058 117 I HN 0.643 nan 8.210 nan 0.000 0.410 118 K N 0.775 121.201 120.400 0.043 0.000 2.097 118 K HA 0.035 4.359 4.320 0.008 0.000 0.206 118 K C 1.260 177.880 176.600 0.033 0.000 1.049 118 K CA 1.772 58.080 56.287 0.035 0.000 0.933 118 K CB -1.956 30.562 32.500 0.030 0.000 0.717 118 K HN 1.286 nan 8.250 nan 0.000 0.442 127 E N -0.467 119.662 120.200 -0.118 0.000 2.107 127 E HA 0.061 4.415 4.350 0.008 0.000 0.191 127 E C 2.207 178.822 176.600 0.025 0.000 0.982 127 E CA 2.462 58.841 56.400 -0.034 0.000 0.809 127 E CB -0.954 28.723 29.700 -0.038 0.000 0.756 127 E HN 1.298 nan 8.360 nan 0.000 0.459 128 E N -0.341 119.878 120.200 0.033 0.000 2.150 128 E HA -0.118 4.237 4.350 0.008 0.000 0.193 128 E C 1.821 178.582 176.600 0.269 0.000 0.985 128 E CA 1.234 57.709 56.400 0.125 0.000 0.814 128 E CB -0.870 28.907 29.700 0.128 0.000 0.752 128 E HN 0.777 nan 8.360 nan 0.000 0.466 129 W N -0.023 121.274 121.300 -0.006 0.000 2.409 129 W HA 0.087 4.750 4.660 0.005 0.000 0.299 129 W C 2.866 179.380 176.519 -0.008 0.000 1.203 129 W CA 1.299 58.640 57.345 -0.007 0.000 1.298 129 W CB -1.045 28.411 29.460 -0.007 0.000 1.127 129 W HN 0.422 nan 8.180 nan 0.000 0.528 130 I N 0.400 121.103 120.570 0.222 0.000 2.163 130 I HA -0.104 4.071 4.170 0.008 0.000 0.243 130 I C 2.338 178.503 176.117 0.080 0.000 1.085 130 I CA 3.067 64.436 61.300 0.116 0.000 1.347 130 I CB -1.671 36.370 38.000 0.068 0.000 1.044 130 I HN 0.045 nan 8.210 nan 0.000 0.408 131 A N -0.607 122.259 122.820 0.077 0.000 1.902 131 A HA -0.071 4.254 4.320 0.008 0.000 0.217 131 A C 2.598 180.212 177.584 0.050 0.000 1.181 131 A CA 2.921 54.990 52.037 0.053 0.000 0.623 131 A CB -1.547 17.483 19.000 0.051 0.000 0.818 131 A HN 1.568 nan 8.150 nan 0.000 0.443 132 Y N -1.252 119.086 120.300 0.064 0.000 2.133 132 Y HA 0.077 4.632 4.550 0.008 0.000 0.287 132 Y C 3.082 178.993 175.900 0.019 0.000 1.134 132 Y CA 2.533 60.655 58.100 0.036 0.000 1.133 132 Y CB -1.300 37.174 38.460 0.023 0.000 0.987 132 Y HN 0.571 nan 8.280 nan 0.000 0.502 133 I N 0.084 120.668 120.570 0.024 0.000 2.163 133 I HA -0.197 3.977 4.170 0.008 0.000 0.243 133 I C 2.924 179.046 176.117 0.007 0.000 1.085 133 I CA 2.479 63.784 61.300 0.008 0.000 1.347 133 I CB -2.066 35.945 38.000 0.017 0.000 1.044 133 I HN 0.906 nan 8.210 nan 0.000 0.408 134 C N 0.790 120.100 119.300 0.017 0.000 2.425 134 C HA 0.075 4.540 4.460 0.008 0.000 0.277 134 C C 3.252 178.248 174.990 0.010 0.000 1.280 134 C CA 3.374 62.398 59.018 0.009 0.000 1.744 134 C CB -1.507 26.240 27.740 0.012 0.000 1.989 134 C HN 0.838 nan 8.230 nan 0.000 0.491 135 R N 0.112 120.623 120.500 0.017 0.000 2.081 135 R HA 0.098 4.443 4.340 0.008 0.000 0.235 135 R C 2.245 178.561 176.300 0.027 0.000 1.131 135 R CA 3.009 59.123 56.100 0.022 0.000 0.960 135 R CB -1.781 28.535 30.300 0.026 0.000 0.856 135 R HN 0.873 nan 8.270 nan 0.000 0.436 136 E N 0.150 120.362 120.200 0.021 0.000 2.106 136 E HA 0.127 4.481 4.350 0.008 0.000 0.192 136 E C 2.505 179.119 176.600 0.024 0.000 0.984 136 E CA 2.067 58.484 56.400 0.029 0.000 0.806 136 E CB -1.155 28.552 29.700 0.012 0.000 0.750 136 E HN 0.980 nan 8.360 nan 0.000 0.458 137 I N 0.854 121.422 120.570 -0.002 0.000 2.179 137 I HA 0.200 4.375 4.170 0.008 0.000 0.242 137 I C 3.244 179.351 176.117 -0.018 0.000 1.088 137 I CA 2.666 63.949 61.300 -0.027 0.000 1.357 137 I CB -1.636 36.335 38.000 -0.049 0.000 1.051 137 I HN 0.717 nan 8.210 nan 0.000 0.409 138 L N 0.653 121.875 121.223 -0.001 0.000 2.042 138 L HA -0.026 4.318 4.340 0.008 0.000 0.210 138 L C 3.051 179.931 176.870 0.017 0.000 1.076 138 L CA 3.707 58.552 54.840 0.008 0.000 0.749 138 L CB -2.442 39.626 42.059 0.015 0.000 0.893 138 L HN 0.849 nan 8.230 nan 0.000 0.432 139 R N 0.026 120.548 120.500 0.037 0.000 2.075 139 R HA 0.059 4.404 4.340 0.008 0.000 0.232 139 R C 2.775 179.052 176.300 -0.038 0.000 1.126 139 R CA 2.124 58.263 56.100 0.064 0.000 0.963 139 R CB -2.046 28.341 30.300 0.145 0.000 0.858 139 R HN 0.869 nan 8.270 nan 0.000 0.435 140 G N 0.542 109.319 108.800 -0.039 0.000 2.418 140 G HA2 0.061 4.026 3.960 0.008 0.000 0.217 140 G HA3 0.061 4.026 3.960 0.008 0.000 0.217 140 G C 1.989 176.859 174.900 -0.049 0.000 1.158 140 G CA 2.036 47.066 45.100 -0.117 0.000 0.771 140 G HN 0.924 nan 8.290 nan 0.000 0.545 141 L N 0.526 121.740 121.223 -0.014 0.000 2.046 141 L HA 0.310 4.654 4.340 0.008 0.000 0.208 141 L C 3.274 180.152 176.870 0.013 0.000 1.077 141 L CA 2.945 57.791 54.840 0.009 0.000 0.747 141 L CB -1.731 40.325 42.059 -0.005 0.000 0.896 141 L HN 0.528 nan 8.230 nan 0.000 0.432 142 S N -1.005 114.699 115.700 0.006 0.000 2.370 142 S HA -0.336 4.139 4.470 0.008 0.000 0.226 142 S C 2.044 176.665 174.600 0.034 0.000 1.033 142 S CA 1.859 60.072 58.200 0.021 0.000 1.011 142 S CB -0.875 62.346 63.200 0.036 0.000 0.852 142 S HN 0.964 nan 8.310 nan 0.000 0.457 143 H N 0.906 119.912 119.070 -0.106 0.000 2.321 143 H HA 0.080 4.640 4.556 0.007 0.000 0.300 143 H C 1.845 177.229 175.328 0.093 0.000 1.087 143 H CA 1.750 57.764 56.048 -0.056 0.000 1.319 143 H CB -0.289 29.213 29.762 -0.433 0.000 1.379 143 H HN 0.429 nan 8.280 nan 0.000 0.501 144 L N -0.868 120.338 121.223 -0.028 0.000 2.056 144 L HA -0.121 4.224 4.340 0.008 0.000 0.207 144 L C 3.141 179.964 176.870 -0.079 0.000 1.078 144 L CA 1.519 56.316 54.840 -0.072 0.000 0.749 144 L CB -1.113 40.989 42.059 0.073 0.000 0.901 144 L HN 0.664 nan 8.230 nan 0.000 0.433 145 H N -0.751 118.301 119.070 -0.030 0.000 2.389 145 H HA -0.055 4.506 4.556 0.008 0.000 0.299 145 H C 2.328 177.627 175.328 -0.048 0.000 1.081 145 H CA 1.925 57.955 56.048 -0.031 0.000 1.345 145 H CB -0.760 28.997 29.762 -0.008 0.000 1.393 145 H HN 0.476 nan 8.280 nan 0.000 0.520 146 Q N 0.550 120.322 119.800 -0.047 0.000 2.170 146 Q HA -0.136 4.209 4.340 0.008 0.000 0.203 146 Q C 1.940 177.814 176.000 -0.210 0.000 0.976 146 Q CA 1.841 57.583 55.803 -0.102 0.000 0.858 146 Q CB -0.714 27.972 28.738 -0.086 0.000 0.907 146 Q HN 1.011 nan 8.270 nan 0.000 0.433 147 H N -0.547 118.413 119.070 -0.183 0.000 2.524 147 H HA 0.409 4.970 4.556 0.007 0.000 0.280 147 H C 1.213 176.410 175.328 -0.219 0.000 1.018 147 H CA 0.784 56.722 56.048 -0.184 0.000 1.165 147 H CB 0.206 29.812 29.762 -0.261 0.000 1.411 147 H HN 0.703 nan 8.280 nan 0.000 0.569 148 K N -0.495 119.848 120.400 -0.095 0.000 3.096 148 K HA -0.051 4.274 4.320 0.008 0.000 0.266 148 K C -0.149 176.373 176.600 -0.130 0.000 1.043 148 K CA 0.956 57.191 56.287 -0.087 0.000 0.758 148 K CB -2.935 29.532 32.500 -0.054 0.000 1.260 148 K HN 0.537 nan 8.250 nan 0.000 0.481 149 V N -1.251 118.556 119.914 -0.177 0.000 2.540 149 V HA 0.902 5.026 4.120 0.008 0.000 0.302 149 V C 0.506 176.561 176.094 -0.066 0.000 1.035 149 V CA -0.544 61.642 62.300 -0.191 0.000 0.873 149 V CB 1.804 33.374 31.823 -0.423 0.000 0.992 149 V HN 1.652 nan 8.190 nan 0.000 0.428 150 I N 2.809 123.365 120.570 -0.023 0.000 2.336 150 I HA 0.529 4.704 4.170 0.008 0.000 0.292 150 I C 1.034 177.178 176.117 0.046 0.000 0.991 150 I CA -0.552 60.760 61.300 0.020 0.000 1.227 150 I CB 0.829 38.836 38.000 0.011 0.000 1.366 150 I HN 0.993 nan 8.210 nan 0.000 0.466 151 H N 4.978 124.027 119.070 -0.036 0.000 2.357 151 H HA -0.099 4.463 4.556 0.009 0.000 0.301 151 H C 2.009 177.258 175.328 -0.132 0.000 1.082 151 H CA 2.938 58.907 56.048 -0.132 0.000 1.342 151 H CB 0.268 29.906 29.762 -0.207 0.000 1.389 151 H HN 1.344 nan 8.280 nan 0.000 0.511 152 R N 0.221 120.780 120.500 0.100 0.000 3.977 152 R HA -0.208 4.137 4.340 0.008 0.000 0.428 152 R C 0.602 176.957 176.300 0.092 0.000 1.079 152 R CA 1.920 58.056 56.100 0.061 0.000 1.269 152 R CB -2.980 27.320 30.300 -0.000 0.000 1.856 152 R HN 0.539 nan 8.270 nan 0.000 0.551 153 D N -1.820 118.723 120.400 0.239 0.000 2.997 153 D HA 0.559 5.204 4.640 0.008 0.000 0.362 153 D C -0.016 176.280 176.300 -0.007 0.000 1.298 153 D CA 0.615 54.682 54.000 0.111 0.000 0.756 153 D CB 0.366 41.174 40.800 0.013 0.000 1.216 153 D HN 1.165 nan 8.370 nan 0.000 0.496 154 I N 1.377 121.875 120.570 -0.119 0.000 2.436 154 I HA 0.601 4.776 4.170 0.008 0.000 0.289 154 I C 0.450 176.374 176.117 -0.322 0.000 1.083 154 I CA 0.155 61.273 61.300 -0.304 0.000 1.372 154 I CB -0.049 37.812 38.000 -0.231 0.000 1.408 154 I HN 0.235 nan 8.210 nan 0.000 0.516 155 K N 3.485 123.600 120.400 -0.475 0.000 2.597 155 K HA 0.670 4.994 4.320 0.008 0.000 0.282 155 K C 0.726 177.057 176.600 -0.447 0.000 0.975 155 K CA -0.214 55.598 56.287 -0.792 0.000 0.867 155 K CB 0.996 32.511 32.500 -1.641 0.000 1.465 155 K HN 0.735 nan 8.250 nan 0.000 0.417 156 G N 0.231 108.852 108.800 -0.299 0.000 2.485 156 G HA2 -0.319 3.645 3.960 0.008 0.000 0.221 156 G HA3 -0.319 3.645 3.960 0.008 0.000 0.221 156 G C 1.201 176.008 174.900 -0.155 0.000 1.115 156 G CA 1.346 46.366 45.100 -0.134 0.000 0.751 156 G HN 0.506 nan 8.290 nan 0.000 0.567 157 Q N 0.405 120.066 119.800 -0.231 0.000 2.167 157 Q HA -0.029 4.316 4.340 0.008 0.000 0.202 157 Q C 2.208 178.111 176.000 -0.162 0.000 0.970 157 Q CA 1.477 57.172 55.803 -0.180 0.000 0.855 157 Q CB -0.356 28.253 28.738 -0.216 0.000 0.911 157 Q HN 0.682 nan 8.270 nan 0.000 0.438 158 N N -0.660 117.918 118.700 -0.203 0.000 2.280 158 N HA 0.150 4.895 4.740 0.008 0.000 0.192 158 N C -0.874 174.545 175.510 -0.151 0.000 1.109 158 N CA 0.151 53.104 53.050 -0.161 0.000 0.855 158 N CB 1.273 39.662 38.487 -0.164 0.000 0.974 158 N HN 0.189 nan 8.380 nan 0.000 0.482 159 V N 2.509 122.337 119.914 -0.144 0.000 2.326 159 V HA 0.405 4.530 4.120 0.008 0.000 0.281 159 V C -0.028 176.012 176.094 -0.091 0.000 1.015 159 V CA -0.638 61.592 62.300 -0.116 0.000 0.823 159 V CB 1.404 33.159 31.823 -0.113 0.000 1.009 159 V HN -0.023 nan 8.190 nan 0.000 0.436 160 L N 4.866 126.040 121.223 -0.082 0.000 2.334 160 L HA 0.890 5.235 4.340 0.008 0.000 0.272 160 L C 0.001 176.815 176.870 -0.092 0.000 1.020 160 L CA -0.745 54.040 54.840 -0.091 0.000 0.812 160 L CB 1.533 43.529 42.059 -0.104 0.000 1.264 160 L HN 0.550 nan 8.230 nan 0.000 0.439 161 L N 0.181 121.339 121.223 -0.108 0.000 2.334 161 L HA 0.810 5.154 4.340 0.008 0.000 0.276 161 L C 0.485 177.274 176.870 -0.135 0.000 1.014 161 L CA -0.729 54.045 54.840 -0.111 0.000 0.815 161 L CB 1.387 43.379 42.059 -0.111 0.000 1.268 161 L HN 0.769 nan 8.230 nan 0.000 0.428 162 T N -1.534 112.951 114.554 -0.116 0.000 2.824 162 T HA 0.531 4.886 4.350 0.008 0.000 0.277 162 T C 1.273 175.915 174.700 -0.097 0.000 0.975 162 T CA 0.652 62.682 62.100 -0.116 0.000 0.966 162 T CB 0.774 69.599 68.868 -0.072 0.000 1.054 162 T HN 1.504 nan 8.240 nan 0.000 0.533 163 E N -0.261 119.896 120.200 -0.072 0.000 2.204 163 E HA -0.084 4.271 4.350 0.008 0.000 0.195 163 E C 2.008 178.582 176.600 -0.043 0.000 0.990 163 E CA 1.752 58.126 56.400 -0.043 0.000 0.821 163 E CB -1.796 27.903 29.700 -0.001 0.000 0.750 163 E HN 0.939 nan 8.360 nan 0.000 0.477 164 N N -0.899 117.776 118.700 -0.041 0.000 2.314 164 N HA 0.515 5.259 4.740 0.008 0.000 0.200 164 N C 1.302 176.772 175.510 -0.067 0.000 1.135 164 N CA 0.955 53.979 53.050 -0.043 0.000 0.835 164 N CB -0.162 38.309 38.487 -0.026 0.000 0.989 164 N HN 1.523 nan 8.380 nan 0.000 0.478 165 A N -2.231 120.536 122.820 -0.088 0.000 2.846 165 A HA 0.163 4.487 4.320 0.008 0.000 0.287 165 A C 0.396 177.919 177.584 -0.102 0.000 1.469 165 A CA 1.227 53.193 52.037 -0.118 0.000 0.757 165 A CB -2.473 16.430 19.000 -0.162 0.000 1.033 165 A HN 1.792 nan 8.150 nan 0.000 0.516 166 E N -0.869 119.284 120.200 -0.078 0.000 2.166 166 E HA 0.785 5.140 4.350 0.008 0.000 0.275 166 E C -0.006 176.559 176.600 -0.058 0.000 0.941 166 E CA 0.021 56.385 56.400 -0.060 0.000 0.784 166 E CB 1.342 31.017 29.700 -0.042 0.000 1.115 166 E HN 2.168 nan 8.360 nan 0.000 0.399 167 V N 0.414 120.300 119.914 -0.047 0.000 2.488 167 V HA 0.763 4.888 4.120 0.008 0.000 0.277 167 V C 0.467 176.548 176.094 -0.021 0.000 1.046 167 V CA 0.152 62.427 62.300 -0.042 0.000 0.986 167 V CB 0.333 32.132 31.823 -0.039 0.000 0.989 167 V HN 1.066 nan 8.190 nan 0.000 0.475 168 K N 4.087 124.470 120.400 -0.029 0.000 2.397 168 K HA 0.970 5.295 4.320 0.008 0.000 0.253 168 K C -0.723 175.872 176.600 -0.008 0.000 0.932 168 K CA 0.082 56.366 56.287 -0.005 0.000 0.795 168 K CB 1.086 33.578 32.500 -0.013 0.000 1.159 168 K HN 2.394 nan 8.250 nan 0.000 0.424 169 L N 1.524 122.763 121.223 0.027 0.000 2.326 169 L HA 0.850 5.195 4.340 0.008 0.000 0.278 169 L C 0.718 177.653 176.870 0.108 0.000 1.092 169 L CA -0.243 54.605 54.840 0.014 0.000 0.810 169 L CB 0.177 42.235 42.059 -0.001 0.000 1.153 169 L HN 1.449 nan 8.230 nan 0.000 0.439 170 V N -0.747 119.203 119.914 0.060 0.000 3.181 170 V HA 0.932 5.056 4.120 0.008 0.000 0.314 170 V C 0.363 176.468 176.094 0.018 0.000 1.173 170 V CA -0.186 62.170 62.300 0.095 0.000 1.052 170 V CB 1.034 32.881 31.823 0.040 0.000 1.123 170 V HN 2.793 nan 8.190 nan 0.000 0.454 171 D N -0.565 119.845 120.400 0.016 0.000 4.733 171 D HA -0.098 4.547 4.640 0.008 0.000 0.239 171 D C -1.058 174.981 176.300 -0.434 0.000 1.075 171 D CA 1.337 55.284 54.000 -0.090 0.000 1.258 171 D CB -1.930 38.821 40.800 -0.081 0.000 0.761 171 D HN 1.061 nan 8.370 nan 0.000 0.378 192 P HA 0.227 nan 4.420 nan 0.000 0.267 192 P C 1.565 178.943 177.300 0.129 0.000 1.289 192 P CA 0.896 64.075 63.100 0.132 0.000 0.866 192 P CB -0.622 31.117 31.700 0.066 0.000 1.309 193 Y N -0.598 119.744 120.300 0.071 0.000 2.241 193 Y HA -0.141 4.414 4.550 0.008 0.000 0.286 193 Y C 1.956 177.728 175.900 -0.214 0.000 1.166 193 Y CA 1.558 59.527 58.100 -0.218 0.000 1.203 193 Y CB -1.344 36.721 38.460 -0.659 0.000 0.977 193 Y HN 0.081 nan 8.280 nan 0.000 0.529 194 W N -1.122 120.243 121.300 0.108 0.000 3.211 194 W HA 0.309 4.971 4.660 0.005 0.000 0.292 194 W C 1.260 177.921 176.519 0.236 0.000 1.268 194 W CA 0.086 57.520 57.345 0.149 0.000 1.702 194 W CB -0.478 29.029 29.460 0.078 0.000 1.092 194 W HN 0.437 nan 8.180 nan 0.000 0.643 195 M N 1.019 120.820 119.600 0.335 0.000 2.239 195 M HA 0.547 5.032 4.480 0.008 0.000 0.348 195 M C 0.527 176.823 176.300 -0.006 0.000 1.239 195 M CA 0.208 55.608 55.300 0.167 0.000 1.114 195 M CB -0.636 32.012 32.600 0.081 0.000 1.641 195 M HN 0.027 nan 8.290 nan 0.000 0.453 196 A N 4.675 127.352 122.820 -0.239 0.000 2.351 196 A HA 0.673 4.998 4.320 0.008 0.000 0.257 196 A C -1.170 176.004 177.584 -0.684 0.000 1.087 196 A CA -1.214 50.281 52.037 -0.904 0.000 0.798 196 A CB -0.348 18.352 19.000 -0.500 0.000 1.033 196 A HN 0.804 nan 8.150 nan 0.000 0.488 197 P HA -0.066 nan 4.420 nan 0.000 0.216 197 P C 1.605 178.728 177.300 -0.294 0.000 1.150 197 P CA 2.131 64.939 63.100 -0.487 0.000 0.837 197 P CB 0.141 31.542 31.700 -0.498 0.000 0.786 198 E N -0.222 119.811 120.200 -0.279 0.000 2.204 198 E HA -0.083 4.272 4.350 0.008 0.000 0.194 198 E C 2.192 178.718 176.600 -0.123 0.000 0.989 198 E CA 1.572 57.874 56.400 -0.162 0.000 0.824 198 E CB -1.872 27.751 29.700 -0.129 0.000 0.756 198 E HN 0.248 nan 8.360 nan 0.000 0.477 199 V N 0.781 120.613 119.914 -0.136 0.000 2.379 199 V HA 0.313 4.438 4.120 0.008 0.000 0.245 199 V C 2.322 178.372 176.094 -0.073 0.000 1.044 199 V CA 2.029 64.278 62.300 -0.085 0.000 1.036 199 V CB -1.058 30.724 31.823 -0.068 0.000 0.664 199 V HN 0.716 nan 8.190 nan 0.000 0.453 212 F N 0.151 120.105 119.950 0.006 0.000 2.269 212 F HA 0.351 4.883 4.527 0.008 0.000 0.301 212 F C 2.968 178.786 175.800 0.031 0.000 1.082 212 F CA 3.290 61.299 58.000 0.014 0.000 1.360 212 F CB -1.796 37.208 39.000 0.006 0.000 1.041 212 F HN 1.065 nan 8.300 nan 0.000 0.512 213 K N 0.908 121.328 120.400 0.032 0.000 2.280 213 K HA -0.093 4.232 4.320 0.008 0.000 0.202 213 K C 2.110 178.761 176.600 0.085 0.000 1.047 213 K CA 1.718 58.038 56.287 0.054 0.000 0.942 213 K CB -1.842 30.686 32.500 0.047 0.000 0.739 213 K HN 0.935 nan 8.250 nan 0.000 0.457 214 S N -0.042 115.697 115.700 0.064 0.000 2.399 214 S HA -0.098 4.377 4.470 0.008 0.000 0.231 214 S C 2.144 176.829 174.600 0.141 0.000 1.022 214 S CA 1.418 59.667 58.200 0.081 0.000 0.983 214 S CB -0.856 62.359 63.200 0.026 0.000 0.803 214 S HN 0.753 nan 8.310 nan 0.000 0.480 215 D N 1.397 121.858 120.400 0.102 0.000 2.219 215 D HA 0.281 4.925 4.640 0.008 0.000 0.205 215 D C 2.323 178.682 176.300 0.098 0.000 0.970 215 D CA 1.554 55.607 54.000 0.089 0.000 0.851 215 D CB -1.083 39.747 40.800 0.051 0.000 0.943 215 D HN 0.683 nan 8.370 nan 0.000 0.488 216 L N -1.227 120.063 121.223 0.112 0.000 2.156 216 L HA 0.181 4.526 4.340 0.008 0.000 0.208 216 L C 2.525 179.477 176.870 0.137 0.000 1.095 216 L CA 1.718 56.617 54.840 0.099 0.000 0.770 216 L CB -1.735 40.376 42.059 0.087 0.000 0.914 216 L HN 0.744 nan 8.230 nan 0.000 0.439 217 W N 0.701 122.014 121.300 0.022 0.000 2.379 217 W HA -0.172 4.489 4.660 0.002 0.000 0.307 217 W C 2.350 178.901 176.519 0.053 0.000 1.200 217 W CA 1.963 59.325 57.345 0.028 0.000 1.297 217 W CB -0.439 29.037 29.460 0.026 0.000 1.140 217 W HN 0.425 nan 8.180 nan 0.000 0.507 218 S N 1.541 117.442 115.700 0.334 0.000 2.400 218 S HA -0.213 4.262 4.470 0.008 0.000 0.232 218 S C 2.404 177.095 174.600 0.152 0.000 1.025 218 S CA 2.149 60.520 58.200 0.285 0.000 0.993 218 S CB -1.207 62.144 63.200 0.251 0.000 0.808 218 S HN 0.340 nan 8.310 nan 0.000 0.478 219 L N 1.516 122.778 121.223 0.065 0.000 2.017 219 L HA 0.132 4.477 4.340 0.008 0.000 0.208 219 L C 2.743 179.604 176.870 -0.015 0.000 1.073 219 L CA 2.257 57.106 54.840 0.016 0.000 0.745 219 L CB -2.263 39.797 42.059 0.001 0.000 0.894 219 L HN 0.495 nan 8.230 nan 0.000 0.432 220 G N -0.361 108.387 108.800 -0.086 0.000 2.440 220 G HA2 -0.186 3.779 3.960 0.008 0.000 0.218 220 G HA3 -0.186 3.779 3.960 0.008 0.000 0.218 220 G C 1.576 176.359 174.900 -0.195 0.000 1.154 220 G CA 1.060 46.051 45.100 -0.181 0.000 0.767 220 G HN 0.528 nan 8.290 nan 0.000 0.552 221 I N 1.534 121.985 120.570 -0.198 0.000 2.315 221 I HA -0.093 4.082 4.170 0.008 0.000 0.248 221 I C 2.794 178.934 176.117 0.038 0.000 1.117 221 I CA 1.442 62.646 61.300 -0.159 0.000 1.404 221 I CB -1.584 36.305 38.000 -0.186 0.000 1.071 221 I HN 0.115 nan 8.210 nan 0.000 0.419 222 T N 1.359 116.033 114.554 0.200 0.000 2.867 222 T HA -0.018 4.337 4.350 0.008 0.000 0.268 222 T C 2.106 176.865 174.700 0.097 0.000 1.057 222 T CA 1.226 63.464 62.100 0.230 0.000 1.136 222 T CB -0.186 68.765 68.868 0.139 0.000 0.874 222 T HN 0.425 nan 8.240 nan 0.000 0.466 223 A N 1.353 124.191 122.820 0.030 0.000 1.873 223 A HA 0.136 4.461 4.320 0.008 0.000 0.215 223 A C 2.684 180.264 177.584 -0.008 0.000 1.186 223 A CA 1.655 53.694 52.037 0.003 0.000 0.616 223 A CB -1.258 17.726 19.000 -0.027 0.000 0.823 223 A HN 0.509 nan 8.150 nan 0.000 0.442 224 I N -0.468 120.078 120.570 -0.040 0.000 2.315 224 I HA 0.062 4.237 4.170 0.008 0.000 0.248 224 I C 2.610 178.713 176.117 -0.024 0.000 1.117 224 I CA 2.634 63.900 61.300 -0.056 0.000 1.404 224 I CB -2.096 35.838 38.000 -0.110 0.000 1.071 224 I HN 0.662 nan 8.210 nan 0.000 0.419 225 E N 0.138 120.348 120.200 0.017 0.000 2.085 225 E HA -0.163 4.192 4.350 0.008 0.000 0.194 225 E C 2.351 178.991 176.600 0.067 0.000 0.994 225 E CA 3.369 59.812 56.400 0.071 0.000 0.801 225 E CB -1.209 28.626 29.700 0.225 0.000 0.743 225 E HN 1.324 nan 8.360 nan 0.000 0.453 226 M N 0.416 120.053 119.600 0.062 0.000 2.200 226 M HA 0.561 5.045 4.480 0.008 0.000 0.265 226 M C 2.815 179.136 176.300 0.034 0.000 1.066 226 M CA 2.273 57.608 55.300 0.058 0.000 1.127 226 M CB -1.194 31.444 32.600 0.064 0.000 1.379 226 M HN 0.783 nan 8.290 nan 0.000 0.420 227 A N 0.434 123.261 122.820 0.012 0.000 1.872 227 A HA 0.230 4.555 4.320 0.008 0.000 0.214 227 A C 2.061 179.635 177.584 -0.016 0.000 1.187 227 A CA 2.187 54.218 52.037 -0.009 0.000 0.614 227 A CB -0.978 18.009 19.000 -0.022 0.000 0.826 227 A HN 0.913 nan 8.150 nan 0.000 0.442 228 E N -2.173 118.018 120.200 -0.016 0.000 2.460 228 E HA 0.363 4.718 4.350 0.008 0.000 0.200 228 E C 1.622 178.217 176.600 -0.008 0.000 1.011 228 E CA 1.129 57.517 56.400 -0.020 0.000 0.912 228 E CB -0.705 28.975 29.700 -0.034 0.000 0.953 228 E HN 1.906 nan 8.360 nan 0.000 0.494 229 G N -1.514 107.291 108.800 0.009 0.000 2.217 229 G HA2 0.209 4.173 3.960 0.008 0.000 0.246 229 G HA3 0.209 4.173 3.960 0.008 0.000 0.246 229 G C 0.537 175.456 174.900 0.033 0.000 0.990 229 G CA 0.509 45.623 45.100 0.024 0.000 0.627 229 G HN 1.753 nan 8.290 nan 0.000 0.522 230 A N -0.101 122.727 122.820 0.013 0.000 2.604 230 A HA 0.853 5.177 4.320 0.008 0.000 0.295 230 A C -2.882 174.658 177.584 -0.074 0.000 1.067 230 A CA -0.553 51.483 52.037 -0.001 0.000 0.683 230 A CB 1.799 20.789 19.000 -0.017 0.000 1.281 230 A HN 0.338 nan 8.150 nan 0.000 0.407 231 P HA 0.438 nan 4.420 nan 0.000 0.274 231 P C -2.749 174.384 177.300 -0.279 0.000 1.237 231 P CA -1.168 61.711 63.100 -0.369 0.000 0.793 231 P CB -0.386 30.755 31.700 -0.931 0.000 0.977 232 P HA 0.108 nan 4.420 nan 0.000 0.269 232 P C 0.736 177.939 177.300 -0.162 0.000 1.209 232 P CA 0.579 63.581 63.100 -0.164 0.000 0.776 232 P CB -0.177 31.441 31.700 -0.137 0.000 0.876 233 L N 0.741 121.900 121.223 -0.106 0.000 4.759 233 L HA -0.289 4.056 4.340 0.008 0.000 0.419 233 L C 2.064 178.879 176.870 -0.093 0.000 1.093 233 L CA 1.596 56.387 54.840 -0.082 0.000 1.037 233 L CB -3.432 38.591 42.059 -0.061 0.000 2.095 233 L HN 0.711 nan 8.230 nan 0.000 0.739 234 C N -2.574 116.657 119.300 -0.116 0.000 2.413 234 C HA 0.166 4.630 4.460 0.008 0.000 0.277 234 C C 2.636 177.597 174.990 -0.048 0.000 1.265 234 C CA 1.857 60.816 59.018 -0.098 0.000 1.752 234 C CB -1.885 25.795 27.740 -0.100 0.000 1.998 234 C HN 1.912 nan 8.230 nan 0.000 0.489 235 D N 0.308 120.683 120.400 -0.041 0.000 2.350 235 D HA 0.370 5.015 4.640 0.008 0.000 0.216 235 D C 1.039 177.328 176.300 -0.019 0.000 0.968 235 D CA 1.841 55.826 54.000 -0.024 0.000 0.894 235 D CB -0.357 40.429 40.800 -0.023 0.000 0.909 235 D HN 0.978 nan 8.370 nan 0.000 0.520 236 M N -0.853 118.734 119.600 -0.023 0.000 2.444 236 M HA 0.644 5.129 4.480 0.008 0.000 0.319 236 M C 0.692 176.986 176.300 -0.009 0.000 1.183 236 M CA -0.211 55.079 55.300 -0.016 0.000 1.032 236 M CB -0.644 31.945 32.600 -0.018 0.000 1.569 236 M HN 0.810 nan 8.290 nan 0.000 0.468 237 H N 1.095 120.163 119.070 -0.003 0.000 2.815 237 H HA 0.417 4.978 4.556 0.008 0.000 0.350 237 H C -1.849 173.482 175.328 0.005 0.000 1.080 237 H CA -1.200 54.850 56.048 0.003 0.000 1.433 237 H CB -0.864 28.900 29.762 0.003 0.000 1.432 237 H HN 0.792 nan 8.280 nan 0.000 0.592 238 P HA -0.257 nan 4.420 nan 0.000 0.216 238 P C 2.332 179.640 177.300 0.013 0.000 1.150 238 P CA 3.052 66.163 63.100 0.018 0.000 0.843 238 P CB -0.065 31.653 31.700 0.030 0.000 0.787 239 M N -0.720 118.886 119.600 0.009 0.000 2.175 239 M HA -0.062 4.423 4.480 0.008 0.000 0.264 239 M C 2.460 178.761 176.300 0.001 0.000 1.063 239 M CA 2.874 58.178 55.300 0.006 0.000 1.119 239 M CB -2.455 30.148 32.600 0.005 0.000 1.377 239 M HN 0.072 nan 8.290 nan 0.000 0.415 240 R N 0.201 120.701 120.500 0.000 0.000 2.090 240 R HA 0.424 4.769 4.340 0.008 0.000 0.228 240 R C 2.571 178.868 176.300 -0.004 0.000 1.110 240 R CA 2.191 58.290 56.100 -0.003 0.000 0.973 240 R CB -1.800 28.497 30.300 -0.004 0.000 0.869 240 R HN 1.113 nan 8.270 nan 0.000 0.440 241 A N 0.718 123.535 122.820 -0.004 0.000 1.930 241 A HA 0.260 4.585 4.320 0.008 0.000 0.217 241 A C 2.870 180.453 177.584 -0.001 0.000 1.175 241 A CA 2.088 54.121 52.037 -0.007 0.000 0.627 241 A CB -0.816 18.177 19.000 -0.013 0.000 0.815 241 A HN 1.081 nan 8.150 nan 0.000 0.443 242 L N -1.816 119.408 121.223 0.001 0.000 2.083 242 L HA 0.155 4.500 4.340 0.008 0.000 0.209 242 L C 2.959 179.822 176.870 -0.012 0.000 1.083 242 L CA 2.949 57.787 54.840 -0.003 0.000 0.752 242 L CB -2.389 39.670 42.059 0.001 0.000 0.899 242 L HN 0.744 nan 8.230 nan 0.000 0.433 243 F N -0.664 119.281 119.950 -0.009 0.000 2.163 243 F HA 0.240 4.772 4.527 0.008 0.000 0.297 243 F C 2.765 178.559 175.800 -0.011 0.000 1.094 243 F CA 2.821 60.814 58.000 -0.011 0.000 1.290 243 F CB -0.904 38.092 39.000 -0.008 0.000 1.017 243 F HN 0.591 nan 8.300 nan 0.000 0.483 244 L N 0.729 121.948 121.223 -0.006 0.000 2.072 244 L HA 0.168 4.513 4.340 0.008 0.000 0.205 244 L C 2.911 179.785 176.870 0.007 0.000 1.079 244 L CA 2.518 57.358 54.840 -0.000 0.000 0.752 244 L CB -2.195 39.864 42.059 0.000 0.000 0.906 244 L HN 0.953 nan 8.230 nan 0.000 0.436 245 I N -0.107 120.468 120.570 0.009 0.000 2.113 245 I HA -0.217 3.957 4.170 0.008 0.000 0.242 245 I C 1.058 177.163 176.117 -0.021 0.000 1.064 245 I CA 2.683 63.997 61.300 0.024 0.000 1.320 245 I CB -2.503 35.510 38.000 0.022 0.000 1.028 245 I HN 0.532 nan 8.210 nan 0.000 0.406 246 P HA -0.021 nan 4.420 nan 0.000 0.229 246 P C 1.616 178.894 177.300 -0.038 0.000 1.160 246 P CA 1.018 64.071 63.100 -0.079 0.000 0.777 246 P CB -0.079 31.574 31.700 -0.079 0.000 0.814 247 R N -1.399 119.091 120.500 -0.016 0.000 2.087 247 R HA 0.115 4.460 4.340 0.008 0.000 0.216 247 R C 0.599 176.905 176.300 0.011 0.000 1.114 247 R CA 0.200 56.297 56.100 -0.004 0.000 1.002 247 R CB -0.320 29.976 30.300 -0.006 0.000 0.903 247 R HN 0.135 nan 8.270 nan 0.000 0.445 248 N N 2.043 120.756 118.700 0.022 0.000 2.479 248 N HA 0.059 4.803 4.740 0.008 0.000 0.257 248 N C -2.292 173.252 175.510 0.056 0.000 1.232 248 N CA -0.848 52.222 53.050 0.033 0.000 0.920 248 N CB 0.158 38.666 38.487 0.036 0.000 1.105 248 N HN 0.055 nan 8.380 nan 0.000 0.444 249 P HA 0.134 nan 4.420 nan 0.000 0.274 249 P C -0.885 176.470 177.300 0.093 0.000 1.237 249 P CA -0.500 62.638 63.100 0.063 0.000 0.793 249 P CB 0.317 32.038 31.700 0.036 0.000 0.977 250 A N 3.349 126.245 122.820 0.126 0.000 2.591 250 A HA 0.161 4.486 4.320 0.008 0.000 0.244 250 A C -1.660 175.923 177.584 -0.001 0.000 1.031 250 A CA -0.430 51.679 52.037 0.121 0.000 0.767 250 A CB -1.836 17.222 19.000 0.096 0.000 0.942 250 A HN 0.432 nan 8.150 nan 0.000 0.514 251 P HA 0.531 nan 4.420 nan 0.000 0.271 251 P C 0.262 177.495 177.300 -0.112 0.000 1.233 251 P CA 0.234 63.277 63.100 -0.095 0.000 0.789 251 P CB 0.400 32.017 31.700 -0.138 0.000 0.951 252 R N -0.970 119.478 120.500 -0.087 0.000 2.799 252 R HA 0.769 5.114 4.340 0.008 0.000 0.270 252 R C -0.539 175.717 176.300 -0.072 0.000 1.010 252 R CA -0.279 55.775 56.100 -0.077 0.000 0.916 252 R CB 0.071 30.339 30.300 -0.053 0.000 1.228 252 R HN 0.570 nan 8.270 nan 0.000 0.469 253 L N 1.087 122.272 121.223 -0.064 0.000 2.416 253 L HA 0.667 5.012 4.340 0.008 0.000 0.272 253 L C 1.880 178.723 176.870 -0.046 0.000 1.161 253 L CA 0.478 55.284 54.840 -0.056 0.000 0.845 253 L CB -0.971 41.058 42.059 -0.050 0.000 1.119 253 L HN 1.525 nan 8.230 nan 0.000 0.464 254 K N 2.230 122.603 120.400 -0.044 0.000 2.057 254 K HA 0.062 4.387 4.320 0.008 0.000 0.207 254 K C 1.583 178.164 176.600 -0.032 0.000 1.049 254 K CA 1.724 57.989 56.287 -0.037 0.000 0.931 254 K CB -0.520 31.959 32.500 -0.036 0.000 0.714 254 K HN 1.163 nan 8.250 nan 0.000 0.440 255 S N -0.568 115.112 115.700 -0.033 0.000 2.584 255 S HA 0.464 4.939 4.470 0.008 0.000 0.273 255 S C 1.284 175.866 174.600 -0.030 0.000 1.311 255 S CA 0.327 58.508 58.200 -0.031 0.000 1.034 255 S CB 1.463 64.643 63.200 -0.033 0.000 0.939 255 S HN 0.637 nan 8.310 nan 0.000 0.513 256 K N 2.189 122.573 120.400 -0.027 0.000 2.393 256 K HA 0.232 4.557 4.320 0.008 0.000 0.193 256 K C 2.018 178.603 176.600 -0.026 0.000 1.026 256 K CA 0.996 57.268 56.287 -0.025 0.000 1.064 256 K CB -1.319 31.168 32.500 -0.022 0.000 0.833 256 K HN 0.801 nan 8.250 nan 0.000 0.521 257 K N -0.862 119.520 120.400 -0.029 0.000 2.211 257 K HA 0.109 4.434 4.320 0.008 0.000 0.203 257 K C 1.445 178.025 176.600 -0.034 0.000 1.050 257 K CA 1.028 57.296 56.287 -0.032 0.000 0.945 257 K CB -1.654 30.824 32.500 -0.036 0.000 0.732 257 K HN 0.979 nan 8.250 nan 0.000 0.451 258 W N 1.895 123.175 121.300 -0.034 0.000 2.181 258 W HA 0.459 5.124 4.660 0.008 0.000 0.335 258 W C 0.982 177.484 176.519 -0.028 0.000 1.310 258 W CA -0.680 56.645 57.345 -0.033 0.000 1.226 258 W CB -0.587 28.853 29.460 -0.034 0.000 1.155 258 W HN 0.680 nan 8.180 nan 0.000 0.565 259 S N 2.259 117.944 115.700 -0.025 0.000 2.576 259 S HA 0.355 4.830 4.470 0.008 0.000 0.272 259 S C 1.491 176.080 174.600 -0.018 0.000 1.352 259 S CA 0.633 58.821 58.200 -0.020 0.000 1.021 259 S CB 0.956 64.146 63.200 -0.017 0.000 0.887 259 S HN 1.741 nan 8.310 nan 0.000 0.542 260 K N 1.506 121.897 120.400 -0.015 0.000 2.147 260 K HA 0.004 4.329 4.320 0.008 0.000 0.205 260 K C 2.582 179.174 176.600 -0.012 0.000 1.049 260 K CA 2.018 58.297 56.287 -0.014 0.000 0.936 260 K CB -1.958 30.535 32.500 -0.011 0.000 0.722 260 K HN 0.966 nan 8.250 nan 0.000 0.446 261 K N -0.615 119.779 120.400 -0.010 0.000 2.057 261 K HA 0.143 4.468 4.320 0.008 0.000 0.206 261 K C 2.589 179.183 176.600 -0.010 0.000 1.050 261 K CA 2.088 58.370 56.287 -0.007 0.000 0.935 261 K CB -1.740 30.758 32.500 -0.003 0.000 0.715 261 K HN 0.878 nan 8.250 nan 0.000 0.439 262 F N 1.155 121.097 119.950 -0.013 0.000 2.146 262 F HA 0.066 4.598 4.527 0.008 0.000 0.298 262 F C 3.113 178.898 175.800 -0.026 0.000 1.096 262 F CA 2.517 60.507 58.000 -0.017 0.000 1.275 262 F CB -1.605 37.384 39.000 -0.018 0.000 1.008 262 F HN 0.604 nan 8.300 nan 0.000 0.480 263 Q N -0.586 119.198 119.800 -0.026 0.000 2.084 263 Q HA -0.171 4.174 4.340 0.008 0.000 0.202 263 Q C 2.460 178.442 176.000 -0.030 0.000 0.978 263 Q CA 2.127 57.911 55.803 -0.031 0.000 0.844 263 Q CB -1.640 27.082 28.738 -0.026 0.000 0.898 263 Q HN 0.713 nan 8.270 nan 0.000 0.426 264 S N -1.285 114.402 115.700 -0.022 0.000 2.383 264 S HA -0.009 4.466 4.470 0.008 0.000 0.227 264 S C 1.944 176.532 174.600 -0.020 0.000 1.026 264 S CA 1.676 59.866 58.200 -0.017 0.000 0.981 264 S CB -0.836 62.358 63.200 -0.011 0.000 0.818 264 S HN 0.953 nan 8.310 nan 0.000 0.472 265 F N 1.653 121.589 119.950 -0.022 0.000 2.113 265 F HA 0.127 4.659 4.527 0.008 0.000 0.297 265 F C 3.001 178.776 175.800 -0.041 0.000 1.103 265 F CA 1.541 59.527 58.000 -0.023 0.000 1.248 265 F CB -1.518 37.471 39.000 -0.019 0.000 0.999 265 F HN 0.447 nan 8.300 nan 0.000 0.475 266 I N 0.904 121.441 120.570 -0.056 0.000 2.208 266 I HA -0.001 4.174 4.170 0.008 0.000 0.245 266 I C 2.311 178.368 176.117 -0.100 0.000 1.097 266 I CA 3.133 64.377 61.300 -0.092 0.000 1.363 266 I CB -2.122 35.820 38.000 -0.095 0.000 1.051 266 I HN 0.586 nan 8.210 nan 0.000 0.413 267 E N 0.073 120.234 120.200 -0.064 0.000 2.153 267 E HA -0.205 4.150 4.350 0.008 0.000 0.194 267 E C 2.304 178.888 176.600 -0.026 0.000 0.988 267 E CA 1.634 58.007 56.400 -0.045 0.000 0.811 267 E CB -1.140 28.544 29.700 -0.027 0.000 0.746 267 E HN 0.820 nan 8.360 nan 0.000 0.466 268 S N -0.831 114.856 115.700 -0.022 0.000 2.371 268 S HA -0.022 4.452 4.470 0.008 0.000 0.224 268 S C 2.455 177.057 174.600 0.003 0.000 1.029 268 S CA 0.996 59.194 58.200 -0.002 0.000 0.978 268 S CB -0.658 62.541 63.200 -0.001 0.000 0.833 268 S HN 0.960 nan 8.310 nan 0.000 0.466 269 C N 1.671 120.954 119.300 -0.027 0.000 2.440 269 C HA 0.353 4.818 4.460 0.008 0.000 0.278 269 C C 1.284 176.250 174.990 -0.040 0.000 1.295 269 C CA 0.383 59.382 59.018 -0.031 0.000 1.738 269 C CB -1.273 26.421 27.740 -0.075 0.000 1.987 269 C HN 0.380 nan 8.230 nan 0.000 0.492 270 L N 1.994 123.133 121.223 -0.140 0.000 2.449 270 L HA 0.415 4.760 4.340 0.008 0.000 0.255 270 L C -0.850 176.075 176.870 0.093 0.000 1.167 270 L CA -0.056 54.648 54.840 -0.228 0.000 1.090 270 L CB 0.327 42.058 42.059 -0.547 0.000 1.385 270 L HN 0.153 nan 8.230 nan 0.000 0.411 271 V N 1.854 121.933 119.914 0.275 0.000 2.326 271 V HA 0.250 4.375 4.120 0.008 0.000 0.281 271 V C 1.179 177.453 176.094 0.299 0.000 1.015 271 V CA -0.352 62.082 62.300 0.223 0.000 0.823 271 V CB 1.080 32.979 31.823 0.126 0.000 1.009 271 V HN 0.712 nan 8.190 nan 0.000 0.436 272 K N 3.033 123.593 120.400 0.268 0.000 2.089 272 K HA -0.201 4.124 4.320 0.008 0.000 0.210 272 K C 1.043 177.643 176.600 0.001 0.000 1.048 272 K CA 1.962 58.306 56.287 0.095 0.000 0.926 272 K CB -1.334 31.206 32.500 0.066 0.000 0.714 272 K HN 0.998 nan 8.250 nan 0.000 0.448 273 N N 0.440 119.161 118.700 0.035 0.000 2.402 273 N HA 0.395 5.140 4.740 0.008 0.000 0.259 273 N C 1.138 176.662 175.510 0.024 0.000 1.167 273 N CA 0.678 53.736 53.050 0.013 0.000 0.949 273 N CB -1.091 37.407 38.487 0.018 0.000 1.212 273 N HN 0.886 nan 8.380 nan 0.000 0.493 274 H N -0.533 118.537 119.070 0.001 0.000 2.422 274 H HA 0.035 4.596 4.556 0.008 0.000 0.298 274 H C 2.801 178.140 175.328 0.018 0.000 1.098 274 H CA 2.438 58.493 56.048 0.012 0.000 1.315 274 H CB -0.658 29.094 29.762 -0.015 0.000 1.382 274 H HN 0.969 nan 8.280 nan 0.000 0.523 275 S N -0.357 115.348 115.700 0.009 0.000 2.402 275 S HA 0.047 4.522 4.470 0.008 0.000 0.229 275 S C 2.301 176.911 174.600 0.016 0.000 1.021 275 S CA 2.068 60.273 58.200 0.009 0.000 0.974 275 S CB -0.491 62.711 63.200 0.003 0.000 0.800 275 S HN 0.991 nan 8.310 nan 0.000 0.484 276 Q N 0.099 119.913 119.800 0.023 0.000 2.356 276 Q HA 0.325 4.670 4.340 0.008 0.000 0.205 276 Q C 1.156 177.179 176.000 0.039 0.000 0.901 276 Q CA -0.015 55.805 55.803 0.028 0.000 0.938 276 Q CB -0.320 28.434 28.738 0.027 0.000 1.081 276 Q HN 0.705 nan 8.270 nan 0.000 0.517 277 R N 1.699 122.228 120.500 0.050 0.000 2.491 277 R HA 0.310 4.655 4.340 0.008 0.000 0.283 277 R C -2.147 174.182 176.300 0.049 0.000 1.072 277 R CA -1.399 54.741 56.100 0.066 0.000 1.048 277 R CB 0.511 30.868 30.300 0.095 0.000 0.983 277 R HN 0.257 nan 8.270 nan 0.000 0.450 282 Q N 0.283 120.095 119.800 0.019 0.000 2.079 282 Q HA 0.395 4.740 4.340 0.008 0.000 0.200 282 Q C 2.866 178.877 176.000 0.017 0.000 0.974 282 Q CA 3.779 59.593 55.803 0.017 0.000 0.840 282 Q CB -1.545 27.203 28.738 0.017 0.000 0.898 282 Q HN 1.796 nan 8.270 nan 0.000 0.430 283 L N -0.656 120.578 121.223 0.019 0.000 2.131 283 L HA 0.234 4.579 4.340 0.008 0.000 0.210 283 L C 3.110 179.990 176.870 0.017 0.000 1.092 283 L CA 3.385 58.235 54.840 0.017 0.000 0.759 283 L CB -2.079 39.991 42.059 0.018 0.000 0.903 283 L HN 0.852 nan 8.230 nan 0.000 0.435 284 M N 0.059 119.671 119.600 0.020 0.000 2.229 284 M HA 0.115 4.600 4.480 0.008 0.000 0.264 284 M C 2.623 178.936 176.300 0.022 0.000 1.063 284 M CA 2.644 57.958 55.300 0.023 0.000 1.114 284 M CB -1.975 30.643 32.600 0.029 0.000 1.387 284 M HN 0.786 nan 8.290 nan 0.000 0.420 285 K N 0.438 120.849 120.400 0.019 0.000 2.459 285 K HA 0.287 4.612 4.320 0.008 0.000 0.193 285 K C 0.891 177.500 176.600 0.014 0.000 1.030 285 K CA 1.079 57.377 56.287 0.017 0.000 1.026 285 K CB -2.385 30.125 32.500 0.016 0.000 0.809 285 K HN 1.237 nan 8.250 nan 0.000 0.504 286 H N 1.059 120.137 119.070 0.013 0.000 2.848 286 H HA 0.308 4.869 4.556 0.008 0.000 0.341 286 H C -1.322 174.012 175.328 0.010 0.000 1.060 286 H CA -1.255 54.800 56.048 0.010 0.000 1.444 286 H CB -0.128 29.639 29.762 0.008 0.000 1.446 286 H HN 0.168 nan 8.280 nan 0.000 0.583 287 P HA -0.208 nan 4.420 nan 0.000 0.217 287 P C 2.006 179.311 177.300 0.009 0.000 1.148 287 P CA 2.942 66.047 63.100 0.008 0.000 0.834 287 P CB -0.232 31.472 31.700 0.006 0.000 0.783 288 F N -0.961 118.993 119.950 0.007 0.000 2.186 288 F HA -0.015 4.517 4.527 0.008 0.000 0.299 288 F C 2.478 178.287 175.800 0.014 0.000 1.090 288 F CA 1.979 59.984 58.000 0.009 0.000 1.307 288 F CB -1.666 37.337 39.000 0.004 0.000 1.019 288 F HN 0.004 nan 8.300 nan 0.000 0.489 289 I N 0.205 120.784 120.570 0.015 0.000 2.429 289 I HA 0.233 4.408 4.170 0.008 0.000 0.247 289 I C 2.431 178.560 176.117 0.020 0.000 1.099 289 I CA 2.123 63.434 61.300 0.019 0.000 1.422 289 I CB -1.994 36.017 38.000 0.018 0.000 1.112 289 I HN 0.566 nan 8.210 nan 0.000 0.430 290 R N 1.259 121.770 120.500 0.018 0.000 2.075 290 R HA 0.054 4.399 4.340 0.008 0.000 0.232 290 R C 1.475 177.786 176.300 0.018 0.000 1.126 290 R CA 1.685 57.796 56.100 0.019 0.000 0.963 290 R CB -2.031 28.279 30.300 0.017 0.000 0.858 290 R HN 1.085 nan 8.270 nan 0.000 0.435 291 D N -0.060 120.350 120.400 0.017 0.000 2.557 291 D HA 0.523 5.168 4.640 0.008 0.000 0.236 291 D C 0.094 176.406 176.300 0.020 0.000 1.154 291 D CA 0.324 54.333 54.000 0.016 0.000 0.985 291 D CB 0.131 40.939 40.800 0.013 0.000 1.010 291 D HN 0.860 nan 8.370 nan 0.000 0.516 292 Q N 1.469 121.283 119.800 0.023 0.000 2.700 292 Q HA 0.521 4.866 4.340 0.008 0.000 0.249 292 Q C -1.649 174.367 176.000 0.027 0.000 1.033 292 Q CA -0.935 54.885 55.803 0.028 0.000 0.804 292 Q CB 0.651 29.409 28.738 0.032 0.000 1.164 292 Q HN 0.490 nan 8.270 nan 0.000 0.500 293 P HA -0.026 nan 4.420 nan 0.000 0.222 293 P C 0.623 177.937 177.300 0.024 0.000 1.153 293 P CA 1.410 64.523 63.100 0.022 0.000 0.798 293 P CB 0.032 31.743 31.700 0.019 0.000 0.796 294 N N -0.413 118.306 118.700 0.032 0.000 2.451 294 N HA 0.296 5.041 4.740 0.008 0.000 0.264 294 N C 1.466 177.000 175.510 0.040 0.000 1.167 294 N CA 0.640 53.712 53.050 0.037 0.000 0.898 294 N CB -0.943 37.571 38.487 0.045 0.000 1.176 294 N HN 0.349 nan 8.380 nan 0.000 0.507 295 E N -0.093 120.125 120.200 0.030 0.000 2.085 295 E HA -0.204 4.151 4.350 0.008 0.000 0.194 295 E C 2.435 179.041 176.600 0.010 0.000 0.994 295 E CA 1.965 58.378 56.400 0.022 0.000 0.801 295 E CB -1.074 28.636 29.700 0.016 0.000 0.743 295 E HN 0.925 nan 8.360 nan 0.000 0.453 296 R N -0.436 120.070 120.500 0.010 0.000 2.075 296 R HA 0.010 4.354 4.340 0.008 0.000 0.232 296 R C 2.738 179.040 176.300 0.004 0.000 1.126 296 R CA 2.607 58.709 56.100 0.003 0.000 0.963 296 R CB -1.666 28.637 30.300 0.005 0.000 0.858 296 R HN 0.808 nan 8.270 nan 0.000 0.435 297 Q N -0.027 119.785 119.800 0.020 0.000 2.123 297 Q HA 0.333 4.677 4.340 0.008 0.000 0.199 297 Q C 2.764 178.789 176.000 0.043 0.000 0.966 297 Q CA 1.950 57.773 55.803 0.032 0.000 0.845 297 Q CB -1.167 27.598 28.738 0.045 0.000 0.907 297 Q HN 1.011 nan 8.270 nan 0.000 0.439 298 V N 0.698 120.643 119.914 0.051 0.000 2.343 298 V HA -0.125 4.000 4.120 0.008 0.000 0.247 298 V C 2.711 178.742 176.094 -0.105 0.000 1.051 298 V CA 3.546 65.880 62.300 0.057 0.000 1.036 298 V CB -1.509 30.374 31.823 0.101 0.000 0.654 298 V HN 0.710 nan 8.190 nan 0.000 0.451 299 R N -0.195 120.252 120.500 -0.089 0.000 2.081 299 R HA 0.032 4.377 4.340 0.008 0.000 0.235 299 R C 2.458 178.682 176.300 -0.126 0.000 1.131 299 R CA 2.953 58.977 56.100 -0.127 0.000 0.960 299 R CB -1.795 28.459 30.300 -0.076 0.000 0.856 299 R HN 1.386 nan 8.270 nan 0.000 0.436 300 I N 0.098 120.627 120.570 -0.069 0.000 2.226 300 I HA -0.049 4.126 4.170 0.008 0.000 0.245 300 I C 2.870 178.958 176.117 -0.050 0.000 1.100 300 I CA 2.772 64.044 61.300 -0.046 0.000 1.374 300 I CB -1.771 36.222 38.000 -0.011 0.000 1.057 300 I HN 0.681 nan 8.210 nan 0.000 0.413 301 Q N 0.177 119.960 119.800 -0.029 0.000 2.084 301 Q HA 0.013 4.358 4.340 0.008 0.000 0.202 301 Q C 2.558 178.463 176.000 -0.158 0.000 0.978 301 Q CA 3.304 59.131 55.803 0.040 0.000 0.844 301 Q CB -1.700 27.200 28.738 0.269 0.000 0.898 301 Q HN 1.694 nan 8.270 nan 0.000 0.426 302 L N 0.338 121.260 121.223 -0.502 0.000 2.093 302 L HA 0.136 4.481 4.340 0.008 0.000 0.208 302 L C 2.947 179.609 176.870 -0.348 0.000 1.085 302 L CA 3.037 57.432 54.840 -0.742 0.000 0.755 302 L CB -2.163 39.426 42.059 -0.782 0.000 0.904 302 L HN 0.778 nan 8.230 nan 0.000 0.435 303 K N 0.221 120.492 120.400 -0.215 0.000 2.209 303 K HA -0.063 4.262 4.320 0.008 0.000 0.204 303 K C 2.014 178.569 176.600 -0.076 0.000 1.048 303 K CA 2.251 58.464 56.287 -0.123 0.000 0.940 303 K CB -1.962 30.486 32.500 -0.088 0.000 0.729 303 K HN 0.905 nan 8.250 nan 0.000 0.451 304 D N -1.489 118.876 120.400 -0.058 0.000 2.213 304 D HA 0.008 4.653 4.640 0.008 0.000 0.205 304 D C 2.117 178.422 176.300 0.008 0.000 0.961 304 D CA 1.535 55.530 54.000 -0.009 0.000 0.853 304 D CB -0.910 39.903 40.800 0.021 0.000 0.967 304 D HN 0.889 nan 8.370 nan 0.000 0.496 305 H N -1.005 118.062 119.070 -0.004 0.000 2.389 305 H HA 0.272 4.832 4.556 0.008 0.000 0.299 305 H C 2.663 177.993 175.328 0.004 0.000 1.081 305 H CA 2.670 58.744 56.048 0.043 0.000 1.345 305 H CB -0.820 28.987 29.762 0.076 0.000 1.393 305 H HN 0.753 nan 8.280 nan 0.000 0.520 306 I N 1.574 122.114 120.570 -0.049 0.000 2.252 306 I HA 0.014 4.189 4.170 0.008 0.000 0.245 306 I C 2.490 178.598 176.117 -0.016 0.000 1.102 306 I CA 2.513 63.787 61.300 -0.043 0.000 1.385 306 I CB -1.809 36.147 38.000 -0.073 0.000 1.064 306 I HN 0.812 nan 8.210 nan 0.000 0.414 307 D N 0.465 120.858 120.400 -0.012 0.000 2.178 307 D HA -0.093 4.552 4.640 0.008 0.000 0.201 307 D C 2.452 178.759 176.300 0.012 0.000 0.980 307 D CA 2.405 56.406 54.000 0.001 0.000 0.842 307 D CB -0.715 40.085 40.800 0.001 0.000 0.948 307 D HN 0.856 nan 8.370 nan 0.000 0.472 308 R N 0.181 120.692 120.500 0.019 0.000 2.148 308 R HA 0.141 4.486 4.340 0.008 0.000 0.227 308 R C 2.040 178.355 176.300 0.025 0.000 1.103 308 R CA 1.405 57.521 56.100 0.027 0.000 0.983 308 R CB -1.274 29.051 30.300 0.041 0.000 0.874 308 R HN 0.518 nan 8.270 nan 0.000 0.451 309 T N 0.000 114.567 114.554 0.022 0.000 3.816 309 T HA 0.000 4.355 4.350 0.008 0.000 0.228 309 T CA 0.000 62.112 62.100 0.020 0.000 1.349 309 T CB 0.000 68.878 68.868 0.017 0.000 0.612 309 T HN 0.000 nan 8.240 nan 0.000 0.658