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 3a1s_1_B DATA FIRST_RESID 12 DATA SEQUENCE GPLHXVKVAL AGCPNVGKTS LFNALTGTKQ YVANWPGVTV EKKEGVFTYK DATA SEQUENCE GYTINLIDLP GTYSLGYSSI DEKIARDYLL KGDADLVILV ADSVNPEQSL DATA SEQUENCE YLLLEILEXE KKVILAXTAI DEAKKTGXKI DRYELQKHLG IPVVFTSSVT DATA SEQUENCE GEGLEELKEK IVEYAQKNTI LHXXILDYGE KVESEIKKVE NFLRDKKLRI DATA SEQUENCE NPRYFALKYL SGDPEFYSEG VKLGLPELSE EERIGYRLLI AKRKREYVEN DATA SEQUENCE VVKEAFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 12 G C 0.000 174.909 174.900 0.015 0.000 0.946 12 G CA 0.000 45.110 45.100 0.017 0.000 0.502 13 P HA 0.399 nan 4.420 nan 0.000 0.267 13 P C -0.328 176.948 177.300 -0.040 0.000 1.200 13 P CA -0.617 62.456 63.100 -0.044 0.000 0.772 13 P CB 0.973 32.617 31.700 -0.095 0.000 0.855 14 L N 3.941 125.112 121.223 -0.087 0.000 2.278 14 L HA 0.201 4.543 4.340 0.004 0.000 0.287 14 L C 0.097 176.890 176.870 -0.128 0.000 1.072 14 L CA 0.150 54.961 54.840 -0.048 0.000 0.819 14 L CB -0.378 41.661 42.059 -0.033 0.000 1.176 14 L HN 0.385 nan 8.230 nan 0.000 0.435 18 K N 3.144 123.570 120.400 0.043 0.000 2.227 18 K HA 0.797 5.119 4.320 0.004 0.000 0.280 18 K C -0.930 175.721 176.600 0.085 0.000 1.041 18 K CA -0.582 55.749 56.287 0.073 0.000 0.905 18 K CB 2.231 34.800 32.500 0.115 0.000 1.068 18 K HN 0.438 nan 8.250 nan 0.000 0.470 19 V N 2.228 122.205 119.914 0.106 0.000 2.483 19 V HA 0.383 4.505 4.120 0.004 0.000 0.297 19 V C -0.414 175.788 176.094 0.180 0.000 1.027 19 V CA -1.065 61.308 62.300 0.122 0.000 0.855 19 V CB 1.627 33.513 31.823 0.105 0.000 0.995 19 V HN 0.887 nan 8.190 nan 0.000 0.424 20 A N 5.705 128.652 122.820 0.213 0.000 2.309 20 A HA 0.788 5.110 4.320 0.004 0.000 0.298 20 A C -0.543 177.150 177.584 0.181 0.000 1.165 20 A CA -0.408 51.778 52.037 0.248 0.000 0.821 20 A CB 0.467 19.691 19.000 0.375 0.000 1.102 20 A HN 0.827 nan 8.150 nan 0.000 0.500 21 L N 2.617 123.940 121.223 0.167 0.000 2.262 21 L HA 0.543 4.885 4.340 0.004 0.000 0.288 21 L C 0.488 177.424 176.870 0.110 0.000 1.035 21 L CA -0.233 54.692 54.840 0.142 0.000 0.820 21 L CB 1.189 43.346 42.059 0.164 0.000 1.204 21 L HN 0.840 nan 8.230 nan 0.000 0.424 22 A N 2.983 125.863 122.820 0.099 0.000 2.337 22 A HA 0.986 5.309 4.320 0.004 0.000 0.331 22 A C -0.050 177.576 177.584 0.070 0.000 1.137 22 A CA -0.175 51.910 52.037 0.079 0.000 0.807 22 A CB 1.816 20.863 19.000 0.078 0.000 1.250 22 A HN 0.761 nan 8.150 nan 0.000 0.468 23 G N -0.966 107.870 108.800 0.059 0.000 2.355 23 G HA2 0.451 4.413 3.960 0.004 0.000 0.296 23 G HA3 0.451 4.413 3.960 0.004 0.000 0.296 23 G C -0.647 174.292 174.900 0.064 0.000 1.507 23 G CA -0.295 44.843 45.100 0.064 0.000 0.823 23 G HN 1.061 nan 8.290 nan 0.000 0.569 24 C N 0.699 120.048 119.300 0.082 0.000 2.705 24 C HA 0.482 4.944 4.460 0.004 0.000 0.382 24 C C -1.521 173.524 174.990 0.091 0.000 1.322 24 C CA -0.416 58.665 59.018 0.106 0.000 2.290 24 C CB 0.308 28.117 27.740 0.116 0.000 2.650 24 C HN 0.575 nan 8.230 nan 0.000 0.695 25 P HA 0.139 nan 4.420 nan 0.000 0.269 25 P C 0.024 177.358 177.300 0.056 0.000 1.215 25 P CA 0.632 63.785 63.100 0.088 0.000 0.780 25 P CB 0.196 31.970 31.700 0.124 0.000 0.898 26 N N 0.628 119.351 118.700 0.038 0.000 2.758 26 N HA -0.138 4.605 4.740 0.004 0.000 0.248 26 N C 0.186 175.710 175.510 0.024 0.000 1.076 26 N CA 1.030 54.094 53.050 0.024 0.000 0.696 26 N CB -1.309 37.187 38.487 0.015 0.000 0.979 26 N HN 0.182 nan 8.380 nan 0.000 0.550 27 V N -4.100 115.832 119.914 0.031 0.000 3.528 27 V HA 0.690 4.813 4.120 0.004 0.000 0.294 27 V C 1.521 177.633 176.094 0.030 0.000 1.404 27 V CA 0.905 63.223 62.300 0.031 0.000 1.065 27 V CB 0.582 32.430 31.823 0.041 0.000 0.904 27 V HN 0.744 nan 8.190 nan 0.000 0.435 28 G N 1.153 109.971 108.800 0.031 0.000 2.138 28 G HA2 -0.268 3.695 3.960 0.004 0.000 0.193 28 G HA3 -0.268 3.695 3.960 0.004 0.000 0.193 28 G C 0.664 175.593 174.900 0.048 0.000 0.998 28 G CA 0.458 45.578 45.100 0.034 0.000 0.668 28 G HN 0.565 nan 8.290 nan 0.000 0.516 29 K N -0.095 120.335 120.400 0.049 0.000 2.025 29 K HA -0.014 4.308 4.320 0.004 0.000 0.207 29 K C 2.598 179.248 176.600 0.084 0.000 1.049 29 K CA 2.095 58.421 56.287 0.064 0.000 0.933 29 K CB -0.260 32.267 32.500 0.046 0.000 0.714 29 K HN 0.267 nan 8.250 nan 0.000 0.438 30 T N 0.305 114.889 114.554 0.050 0.000 2.746 30 T HA -0.106 4.246 4.350 0.004 0.000 0.267 30 T C 1.926 176.703 174.700 0.128 0.000 1.039 30 T CA 1.695 63.833 62.100 0.063 0.000 1.142 30 T CB -0.217 68.663 68.868 0.021 0.000 0.866 30 T HN 0.216 nan 8.240 nan 0.000 0.444 31 S N 1.257 117.006 115.700 0.082 0.000 2.368 31 S HA -0.016 4.456 4.470 0.004 0.000 0.224 31 S C 1.920 176.560 174.600 0.068 0.000 1.029 31 S CA 0.632 58.873 58.200 0.067 0.000 0.988 31 S CB -0.435 62.788 63.200 0.040 0.000 0.838 31 S HN 0.261 nan 8.310 nan 0.000 0.462 32 L N 0.986 122.256 121.223 0.078 0.000 2.056 32 L HA 0.084 4.427 4.340 0.004 0.000 0.207 32 L C 1.904 178.814 176.870 0.067 0.000 1.078 32 L CA 1.519 56.392 54.840 0.055 0.000 0.749 32 L CB -0.806 41.291 42.059 0.062 0.000 0.901 32 L HN 0.297 nan 8.230 nan 0.000 0.433 33 F N 0.498 120.438 119.950 -0.017 0.000 2.095 33 F HA -0.291 4.238 4.527 0.004 0.000 0.298 33 F C 2.233 178.014 175.800 -0.032 0.000 1.104 33 F CA 2.048 60.039 58.000 -0.016 0.000 1.232 33 F CB -0.335 38.662 39.000 -0.006 0.000 0.987 33 F HN 0.243 nan 8.300 nan 0.000 0.475 34 N N 0.736 119.518 118.700 0.137 0.000 2.166 34 N HA -0.129 4.613 4.740 0.004 0.000 0.186 34 N C 1.952 177.411 175.510 -0.085 0.000 1.019 34 N CA 1.415 54.480 53.050 0.026 0.000 0.856 34 N CB -0.856 37.683 38.487 0.087 0.000 0.993 34 N HN 0.432 nan 8.380 nan 0.000 0.426 35 A N 0.688 123.463 122.820 -0.076 0.000 1.969 35 A HA -0.013 4.310 4.320 0.004 0.000 0.218 35 A C 2.293 179.748 177.584 -0.214 0.000 1.169 35 A CA 0.855 52.826 52.037 -0.109 0.000 0.635 35 A CB -0.494 18.460 19.000 -0.077 0.000 0.810 35 A HN 0.209 nan 8.150 nan 0.000 0.445 36 L N -0.777 120.258 121.223 -0.314 0.000 2.127 36 L HA -0.059 4.283 4.340 0.004 0.000 0.203 36 L C 2.737 179.263 176.870 -0.574 0.000 1.080 36 L CA 1.682 56.171 54.840 -0.585 0.000 0.768 36 L CB -0.361 41.311 42.059 -0.645 0.000 0.924 36 L HN 0.607 nan 8.230 nan 0.000 0.444 37 T N -4.119 110.193 114.554 -0.402 0.000 3.014 37 T HA 0.344 4.697 4.350 0.004 0.000 0.250 37 T C 1.318 175.936 174.700 -0.136 0.000 1.060 37 T CA 0.375 62.326 62.100 -0.247 0.000 1.040 37 T CB 0.450 69.044 68.868 -0.456 0.000 0.971 37 T HN 0.419 nan 8.240 nan 0.000 0.497 38 G N 2.194 110.914 108.800 -0.133 0.000 2.611 38 G HA2 -0.389 3.574 3.960 0.004 0.000 0.301 38 G HA3 -0.389 3.574 3.960 0.004 0.000 0.301 38 G C 0.980 175.867 174.900 -0.021 0.000 1.233 38 G CA 1.530 46.597 45.100 -0.055 0.000 0.993 38 G HN 1.178 nan 8.290 nan 0.000 0.553 39 T N -1.340 113.220 114.554 0.010 0.000 3.144 39 T HA 0.379 4.731 4.350 0.004 0.000 0.249 39 T C 0.893 175.629 174.700 0.059 0.000 1.089 39 T CA 1.069 63.192 62.100 0.038 0.000 0.989 39 T CB 0.075 68.966 68.868 0.040 0.000 0.992 39 T HN 0.622 nan 8.240 nan 0.000 0.540 40 K N 3.065 123.494 120.400 0.048 0.000 2.502 40 K HA 0.254 4.576 4.320 0.004 0.000 0.244 40 K C 0.116 176.770 176.600 0.090 0.000 1.249 40 K CA -0.216 56.125 56.287 0.090 0.000 1.193 40 K CB -0.145 32.408 32.500 0.088 0.000 1.674 40 K HN 0.678 nan 8.250 nan 0.000 0.302 41 Q N 0.816 120.695 119.800 0.132 0.000 2.511 41 Q HA 0.530 4.873 4.340 0.004 0.000 0.289 41 Q C -1.093 175.011 176.000 0.172 0.000 1.021 41 Q CA -1.331 54.507 55.803 0.058 0.000 0.785 41 Q CB 1.324 30.156 28.738 0.156 0.000 1.472 41 Q HN 0.272 nan 8.270 nan 0.000 0.411 42 Y N -2.158 118.205 120.300 0.107 0.000 2.638 42 Y HA 0.763 5.314 4.550 0.002 0.000 0.335 42 Y C -1.154 174.752 175.900 0.009 0.000 1.155 42 Y CA -1.390 56.736 58.100 0.043 0.000 1.046 42 Y CB 1.241 39.710 38.460 0.014 0.000 1.303 42 Y HN 0.634 nan 8.280 nan 0.000 0.460 43 V N -0.927 119.067 119.914 0.134 0.000 2.588 43 V HA 1.066 5.189 4.120 0.004 0.000 0.304 43 V C -0.463 175.655 176.094 0.040 0.000 1.042 43 V CA -0.145 62.169 62.300 0.025 0.000 0.877 43 V CB 0.715 32.533 31.823 -0.008 0.000 0.996 43 V HN 1.535 nan 8.190 nan 0.000 0.425 44 A N 4.051 126.861 122.820 -0.017 0.000 3.423 44 A HA 0.911 5.233 4.320 0.004 0.000 0.226 44 A C -0.643 176.903 177.584 -0.063 0.000 1.055 44 A CA -0.722 51.297 52.037 -0.030 0.000 0.786 44 A CB 0.914 19.894 19.000 -0.033 0.000 1.400 44 A HN 0.809 nan 8.150 nan 0.000 0.673 45 N N -1.356 117.309 118.700 -0.058 0.000 2.319 45 N HA 0.501 5.243 4.740 0.004 0.000 0.305 45 N C -1.433 174.050 175.510 -0.045 0.000 1.103 45 N CA -0.317 52.725 53.050 -0.014 0.000 0.815 45 N CB 0.681 39.194 38.487 0.042 0.000 1.288 45 N HN 0.612 nan 8.380 nan 0.000 0.493 46 W N 1.334 122.622 121.300 -0.020 0.000 2.148 46 W HA 0.228 4.890 4.660 0.003 0.000 0.347 46 W C -1.660 174.857 176.519 -0.003 0.000 1.288 46 W CA -0.794 56.540 57.345 -0.019 0.000 1.252 46 W CB -0.271 29.170 29.460 -0.032 0.000 1.156 46 W HN 0.376 nan 8.180 nan 0.000 0.580 47 P HA 0.060 nan 4.420 nan 0.000 0.261 47 P C 0.669 178.047 177.300 0.131 0.000 1.183 47 P CA 1.535 64.727 63.100 0.152 0.000 0.761 47 P CB 0.282 32.076 31.700 0.156 0.000 0.785 48 G N 1.476 110.327 108.800 0.086 0.000 2.166 48 G HA2 -0.166 3.796 3.960 0.004 0.000 0.260 48 G HA3 -0.166 3.796 3.960 0.004 0.000 0.260 48 G C 0.137 175.072 174.900 0.059 0.000 0.986 48 G CA 0.407 45.545 45.100 0.063 0.000 0.683 48 G HN 0.720 nan 8.290 nan 0.000 0.527 49 V N -4.685 115.277 119.914 0.081 0.000 3.156 49 V HA 0.908 5.030 4.120 0.004 0.000 0.310 49 V C 1.056 177.195 176.094 0.075 0.000 1.234 49 V CA 0.529 62.869 62.300 0.067 0.000 1.065 49 V CB 1.304 33.163 31.823 0.059 0.000 1.088 49 V HN 0.758 nan 8.190 nan 0.000 0.451 50 T N -1.913 112.674 114.554 0.056 0.000 3.107 50 T HA 0.250 4.602 4.350 0.004 0.000 0.249 50 T C 0.524 175.267 174.700 0.071 0.000 1.096 50 T CA 0.266 62.396 62.100 0.051 0.000 1.012 50 T CB -0.179 68.707 68.868 0.030 0.000 0.977 50 T HN 0.682 nan 8.240 nan 0.000 0.527 51 V N 2.337 122.315 119.914 0.106 0.000 2.614 51 V HA 0.206 4.328 4.120 0.004 0.000 0.291 51 V C 0.591 176.832 176.094 0.246 0.000 1.049 51 V CA -0.976 61.413 62.300 0.147 0.000 1.038 51 V CB 0.992 32.878 31.823 0.105 0.000 0.980 51 V HN 0.499 nan 8.190 nan 0.000 0.481 52 E N 4.036 124.337 120.200 0.168 0.000 2.344 52 E HA 0.146 4.498 4.350 0.004 0.000 0.270 52 E C -0.196 176.484 176.600 0.132 0.000 1.021 52 E CA -0.344 56.118 56.400 0.103 0.000 0.887 52 E CB 0.555 30.278 29.700 0.038 0.000 0.997 52 E HN 0.606 nan 8.360 nan 0.000 0.429 53 K N 4.743 125.048 120.400 -0.158 0.000 2.367 53 K HA 0.187 4.509 4.320 0.004 0.000 0.263 53 K C -0.970 175.437 176.600 -0.322 0.000 1.000 53 K CA -0.631 55.357 56.287 -0.499 0.000 0.891 53 K CB 0.886 32.597 32.500 -1.315 0.000 1.117 53 K HN 0.309 nan 8.250 nan 0.000 0.443 54 K N 4.010 124.252 120.400 -0.263 0.000 2.213 54 K HA 0.208 4.530 4.320 0.004 0.000 0.270 54 K C -1.028 175.379 176.600 -0.322 0.000 1.002 54 K CA -0.332 55.774 56.287 -0.302 0.000 0.868 54 K CB 1.040 33.302 32.500 -0.396 0.000 1.093 54 K HN 0.611 nan 8.250 nan 0.000 0.454 55 E N 1.468 121.463 120.200 -0.342 0.000 2.369 55 E HA 0.568 4.921 4.350 0.004 0.000 0.270 55 E C -0.772 175.625 176.600 -0.338 0.000 0.909 55 E CA -1.305 54.916 56.400 -0.298 0.000 0.775 55 E CB 2.179 31.603 29.700 -0.460 0.000 1.270 55 E HN 0.733 nan 8.360 nan 0.000 0.445 56 G N -0.137 108.594 108.800 -0.116 0.000 2.695 56 G HA2 0.595 4.557 3.960 0.004 0.000 0.290 56 G HA3 0.595 4.557 3.960 0.004 0.000 0.290 56 G C -1.517 173.356 174.900 -0.044 0.000 1.410 56 G CA -0.439 44.555 45.100 -0.178 0.000 0.844 56 G HN 0.275 nan 8.290 nan 0.000 0.478 57 V N 0.335 120.271 119.914 0.037 0.000 2.760 57 V HA 0.794 4.916 4.120 0.004 0.000 0.309 57 V C -0.829 175.345 176.094 0.133 0.000 1.077 57 V CA -0.640 61.692 62.300 0.053 0.000 0.910 57 V CB 1.236 33.112 31.823 0.088 0.000 1.008 57 V HN 0.956 nan 8.190 nan 0.000 0.424 58 F N 0.997 120.946 119.950 -0.001 0.000 2.664 58 F HA 0.962 5.491 4.527 0.003 0.000 0.317 58 F C -0.225 175.617 175.800 0.070 0.000 1.108 58 F CA -0.724 57.285 58.000 0.016 0.000 0.957 58 F CB 1.884 40.873 39.000 -0.018 0.000 1.365 58 F HN 0.507 nan 8.300 nan 0.000 0.475 59 T N -0.975 113.745 114.554 0.277 0.000 2.908 59 T HA 0.680 5.032 4.350 0.004 0.000 0.290 59 T C -1.948 172.995 174.700 0.406 0.000 1.034 59 T CA -0.724 61.493 62.100 0.195 0.000 1.010 59 T CB 1.937 70.883 68.868 0.131 0.000 1.068 59 T HN 1.055 nan 8.240 nan 0.000 0.481 60 Y N 0.899 121.310 120.300 0.185 0.000 2.287 60 Y HA 0.352 4.905 4.550 0.004 0.000 0.321 60 Y C -0.024 176.013 175.900 0.227 0.000 1.173 60 Y CA -0.951 57.281 58.100 0.219 0.000 1.124 60 Y CB 1.070 39.696 38.460 0.276 0.000 1.201 60 Y HN 0.974 nan 8.280 nan 0.000 0.421 61 K N 4.523 124.762 120.400 -0.269 0.000 3.035 61 K HA -0.244 4.079 4.320 0.004 0.000 0.262 61 K C 0.915 177.495 176.600 -0.032 0.000 1.024 61 K CA 1.277 57.440 56.287 -0.205 0.000 0.748 61 K CB -1.516 30.786 32.500 -0.330 0.000 1.247 61 K HN 1.503 nan 8.250 nan 0.000 0.482 62 G N -1.549 107.225 108.800 -0.045 0.000 2.213 62 G HA2 -0.332 3.630 3.960 0.004 0.000 0.236 62 G HA3 -0.332 3.630 3.960 0.004 0.000 0.236 62 G C -0.122 174.646 174.900 -0.219 0.000 0.991 62 G CA 0.306 45.314 45.100 -0.153 0.000 0.629 62 G HN 0.297 nan 8.290 nan 0.000 0.517 63 Y N 1.087 121.405 120.300 0.029 0.000 2.376 63 Y HA 0.630 5.182 4.550 0.004 0.000 0.325 63 Y C 0.811 176.712 175.900 0.001 0.000 1.199 63 Y CA -0.011 58.108 58.100 0.032 0.000 1.206 63 Y CB 1.804 40.303 38.460 0.065 0.000 1.229 63 Y HN 0.014 nan 8.280 nan 0.000 0.480 64 T N 4.064 118.690 114.554 0.121 0.000 2.786 64 T HA 0.520 4.872 4.350 0.004 0.000 0.283 64 T C -0.826 173.811 174.700 -0.105 0.000 0.992 64 T CA -0.458 61.635 62.100 -0.012 0.000 0.954 64 T CB 0.319 69.189 68.868 0.003 0.000 0.934 64 T HN 0.212 nan 8.240 nan 0.000 0.440 65 I N 3.924 124.271 120.570 -0.373 0.000 2.354 65 I HA 0.364 4.536 4.170 0.004 0.000 0.292 65 I C 0.150 176.057 176.117 -0.350 0.000 0.989 65 I CA -0.663 60.357 61.300 -0.467 0.000 1.188 65 I CB 1.426 38.855 38.000 -0.953 0.000 1.342 65 I HN 0.432 nan 8.210 nan 0.000 0.457 66 N N 6.421 125.041 118.700 -0.132 0.000 2.457 66 N HA 0.344 5.087 4.740 0.004 0.000 0.250 66 N C -1.425 174.098 175.510 0.021 0.000 0.982 66 N CA -0.433 52.599 53.050 -0.029 0.000 0.941 66 N CB 0.775 39.279 38.487 0.029 0.000 1.120 66 N HN 0.441 nan 8.380 nan 0.000 0.505 67 L N 4.785 126.043 121.223 0.058 0.000 2.264 67 L HA 0.564 4.906 4.340 0.004 0.000 0.289 67 L C -1.040 175.960 176.870 0.217 0.000 1.044 67 L CA -0.436 54.501 54.840 0.161 0.000 0.807 67 L CB 0.655 42.826 42.059 0.186 0.000 1.192 67 L HN 0.483 nan 8.230 nan 0.000 0.425 68 I N 4.344 125.017 120.570 0.171 0.000 2.355 68 I HA 0.276 4.448 4.170 0.004 0.000 0.288 68 I C -0.343 175.823 176.117 0.082 0.000 0.999 68 I CA -0.408 60.930 61.300 0.064 0.000 1.163 68 I CB 1.426 39.390 38.000 -0.061 0.000 1.316 68 I HN 0.523 nan 8.210 nan 0.000 0.454 69 D N 6.614 126.999 120.400 -0.024 0.000 2.308 69 D HA 0.419 5.062 4.640 0.004 0.000 0.251 69 D C -0.706 175.600 176.300 0.010 0.000 1.127 69 D CA -0.032 53.917 54.000 -0.086 0.000 0.876 69 D CB 0.813 41.358 40.800 -0.426 0.000 1.176 69 D HN 0.338 nan 8.370 nan 0.000 0.446 70 L N 4.638 125.889 121.223 0.046 0.000 2.360 70 L HA 0.475 4.818 4.340 0.004 0.000 0.271 70 L C -1.904 174.971 176.870 0.009 0.000 1.057 70 L CA -2.234 52.642 54.840 0.061 0.000 0.803 70 L CB 1.368 43.458 42.059 0.051 0.000 1.207 70 L HN 0.368 nan 8.230 nan 0.000 0.445 71 P HA -0.026 nan 4.420 nan 0.000 0.265 71 P C -0.058 177.217 177.300 -0.041 0.000 1.187 71 P CA -0.070 63.003 63.100 -0.045 0.000 0.766 71 P CB 0.369 32.007 31.700 -0.104 0.000 0.820 72 G N 2.203 110.991 108.800 -0.018 0.000 2.380 72 G HA2 0.395 4.357 3.960 0.004 0.000 0.242 72 G HA3 0.395 4.357 3.960 0.004 0.000 0.242 72 G C -0.357 174.522 174.900 -0.035 0.000 1.298 72 G CA -0.112 44.991 45.100 0.006 0.000 0.878 72 G HN 0.545 nan 8.290 nan 0.000 0.542 73 T N -0.375 114.163 114.554 -0.026 0.000 2.881 73 T HA 0.467 4.819 4.350 0.004 0.000 0.291 73 T C -0.521 174.169 174.700 -0.018 0.000 0.990 73 T CA -0.836 61.191 62.100 -0.121 0.000 0.976 73 T CB 1.044 69.860 68.868 -0.086 0.000 0.970 73 T HN 0.624 nan 8.240 nan 0.000 0.438 74 Y N 2.477 122.799 120.300 0.037 0.000 2.802 74 Y HA 0.610 5.162 4.550 0.003 0.000 0.330 74 Y C 0.500 176.446 175.900 0.077 0.000 1.193 74 Y CA -0.471 57.660 58.100 0.051 0.000 1.427 74 Y CB -0.688 37.786 38.460 0.023 0.000 1.357 74 Y HN 1.295 nan 8.280 nan 0.000 0.501 75 S N 2.232 118.013 115.700 0.135 0.000 2.922 75 S HA -0.131 4.341 4.470 0.004 0.000 0.854 75 S C -1.236 173.396 174.600 0.054 0.000 0.921 75 S CA -0.722 57.566 58.200 0.147 0.000 1.418 75 S CB -1.137 62.179 63.200 0.194 0.000 1.015 75 S HN 0.841 nan 8.310 nan 0.000 0.230 76 L N 3.862 125.135 121.223 0.084 0.000 2.923 76 L HA 0.524 4.866 4.340 0.004 0.000 0.231 76 L C 1.571 178.518 176.870 0.128 0.000 1.300 76 L CA 0.053 54.946 54.840 0.089 0.000 1.184 76 L CB -0.356 41.769 42.059 0.111 0.000 1.511 76 L HN 0.933 nan 8.230 nan 0.000 0.448 77 G N -0.678 108.188 108.800 0.110 0.000 3.022 77 G HA2 -0.050 3.913 3.960 0.004 0.000 0.157 77 G HA3 -0.050 3.913 3.960 0.004 0.000 0.157 77 G C -0.675 174.382 174.900 0.262 0.000 1.691 77 G CA 0.188 45.376 45.100 0.148 0.000 1.079 77 G HN 0.301 nan 8.290 nan 0.000 0.549 78 Y N -0.062 120.242 120.300 0.005 0.000 2.911 78 Y HA 0.399 4.952 4.550 0.005 0.000 0.257 78 Y C 0.343 176.233 175.900 -0.017 0.000 0.920 78 Y CA -0.828 57.273 58.100 0.001 0.000 1.134 78 Y CB 0.792 39.267 38.460 0.025 0.000 1.200 78 Y HN 0.222 nan 8.280 nan 0.000 0.625 79 S N -0.248 115.422 115.700 -0.051 0.000 2.977 79 S HA 0.511 4.983 4.470 0.004 0.000 0.250 79 S C -0.256 174.301 174.600 -0.072 0.000 1.005 79 S CA -0.157 58.020 58.200 -0.039 0.000 1.081 79 S CB 0.736 63.948 63.200 0.020 0.000 1.018 79 S HN 0.182 nan 8.310 nan 0.000 0.539 80 S N -0.189 115.435 115.700 -0.128 0.000 2.627 80 S HA 0.414 4.886 4.470 0.004 0.000 0.268 80 S C 0.783 175.290 174.600 -0.155 0.000 1.130 80 S CA -0.812 57.322 58.200 -0.110 0.000 0.819 80 S CB 0.469 63.625 63.200 -0.073 0.000 1.100 80 S HN 0.226 nan 8.310 nan 0.000 0.465 81 I N 1.385 121.879 120.570 -0.127 0.000 2.127 81 I HA -0.247 3.926 4.170 0.004 0.000 0.241 81 I C 1.701 177.701 176.117 -0.195 0.000 1.075 81 I CA 1.822 63.031 61.300 -0.151 0.000 1.334 81 I CB -0.595 37.347 38.000 -0.097 0.000 1.040 81 I HN 0.658 nan 8.210 nan 0.000 0.405 82 D N 0.904 121.208 120.400 -0.160 0.000 2.133 82 D HA -0.224 4.418 4.640 0.004 0.000 0.192 82 D C 2.097 178.254 176.300 -0.238 0.000 1.001 82 D CA 1.556 55.445 54.000 -0.186 0.000 0.844 82 D CB -0.217 40.513 40.800 -0.117 0.000 0.944 82 D HN 0.443 nan 8.370 nan 0.000 0.447 83 E N -0.122 119.947 120.200 -0.218 0.000 2.072 83 E HA -0.177 4.175 4.350 0.004 0.000 0.191 83 E C 1.861 178.314 176.600 -0.246 0.000 0.985 83 E CA 0.866 57.130 56.400 -0.226 0.000 0.801 83 E CB 0.019 29.585 29.700 -0.223 0.000 0.750 83 E HN 0.047 nan 8.360 nan 0.000 0.452 84 K N 1.508 121.720 120.400 -0.313 0.000 2.097 84 K HA -0.123 4.199 4.320 0.004 0.000 0.206 84 K C 1.743 178.155 176.600 -0.314 0.000 1.049 84 K CA 1.183 57.221 56.287 -0.413 0.000 0.933 84 K CB -0.299 31.891 32.500 -0.517 0.000 0.717 84 K HN 0.092 nan 8.250 nan 0.000 0.442 85 I N 0.499 120.852 120.570 -0.362 0.000 2.226 85 I HA -0.275 3.898 4.170 0.004 0.000 0.245 85 I C 2.297 178.138 176.117 -0.461 0.000 1.100 85 I CA 1.192 62.188 61.300 -0.508 0.000 1.374 85 I CB -0.458 37.037 38.000 -0.842 0.000 1.057 85 I HN 0.301 nan 8.210 nan 0.000 0.413 86 A N 0.706 123.318 122.820 -0.346 0.000 1.883 86 A HA -0.265 4.057 4.320 0.004 0.000 0.217 86 A C 2.447 179.997 177.584 -0.056 0.000 1.186 86 A CA 1.934 53.858 52.037 -0.187 0.000 0.624 86 A CB -0.656 18.264 19.000 -0.132 0.000 0.822 86 A HN 0.337 nan 8.150 nan 0.000 0.444 87 R N -0.701 119.775 120.500 -0.041 0.000 2.075 87 R HA -0.139 4.203 4.340 0.004 0.000 0.232 87 R C 1.592 177.935 176.300 0.073 0.000 1.126 87 R CA 1.587 57.721 56.100 0.057 0.000 0.963 87 R CB -0.324 30.064 30.300 0.148 0.000 0.858 87 R HN 0.443 nan 8.270 nan 0.000 0.435 88 D N -0.450 119.970 120.400 0.033 0.000 2.116 88 D HA -0.224 4.419 4.640 0.004 0.000 0.193 88 D C 1.543 177.877 176.300 0.055 0.000 0.998 88 D CA 1.267 55.295 54.000 0.046 0.000 0.836 88 D CB -0.345 40.452 40.800 -0.004 0.000 0.951 88 D HN 0.274 nan 8.370 nan 0.000 0.449 89 Y N 0.991 121.245 120.300 -0.076 0.000 2.200 89 Y HA -0.090 4.463 4.550 0.005 0.000 0.290 89 Y C 2.222 178.138 175.900 0.027 0.000 1.137 89 Y CA 1.126 59.225 58.100 -0.002 0.000 1.163 89 Y CB -0.314 38.139 38.460 -0.011 0.000 0.988 89 Y HN -0.076 nan 8.280 nan 0.000 0.518 90 L N -0.722 120.517 121.223 0.026 0.000 2.083 90 L HA -0.242 4.100 4.340 0.004 0.000 0.209 90 L C 2.263 179.069 176.870 -0.108 0.000 1.083 90 L CA 1.252 56.066 54.840 -0.044 0.000 0.752 90 L CB -0.506 41.559 42.059 0.011 0.000 0.899 90 L HN 0.274 nan 8.230 nan 0.000 0.433 91 L N -0.911 120.277 121.223 -0.059 0.000 2.162 91 L HA -0.089 4.253 4.340 0.004 0.000 0.205 91 L C 1.829 178.674 176.870 -0.042 0.000 1.086 91 L CA 1.143 55.959 54.840 -0.041 0.000 0.778 91 L CB -0.029 42.071 42.059 0.068 0.000 0.928 91 L HN 0.185 nan 8.230 nan 0.000 0.446 92 K N -0.916 119.449 120.400 -0.058 0.000 2.477 92 K HA 0.223 4.545 4.320 0.004 0.000 0.208 92 K C 0.836 177.378 176.600 -0.098 0.000 1.117 92 K CA -0.066 56.196 56.287 -0.041 0.000 1.039 92 K CB 1.020 33.530 32.500 0.017 0.000 0.937 92 K HN 0.137 nan 8.250 nan 0.000 0.570 93 G N 1.753 110.390 108.800 -0.272 0.000 2.553 93 G HA2 0.021 3.983 3.960 0.004 0.000 0.278 93 G HA3 0.021 3.983 3.960 0.004 0.000 0.278 93 G C -0.038 174.652 174.900 -0.350 0.000 1.349 93 G CA -0.204 44.620 45.100 -0.459 0.000 1.037 93 G HN 0.242 nan 8.290 nan 0.000 0.508 94 D N -1.436 118.812 120.400 -0.252 0.000 2.463 94 D HA 0.367 5.010 4.640 0.004 0.000 0.224 94 D C 0.912 177.200 176.300 -0.021 0.000 1.174 94 D CA -0.192 53.774 54.000 -0.056 0.000 0.829 94 D CB -0.021 40.818 40.800 0.064 0.000 0.993 94 D HN 0.451 nan 8.370 nan 0.000 0.497 95 A N 0.492 123.244 122.820 -0.114 0.000 2.440 95 A HA 0.160 4.482 4.320 0.004 0.000 0.251 95 A C 0.969 178.539 177.584 -0.024 0.000 1.089 95 A CA -0.336 51.712 52.037 0.019 0.000 0.779 95 A CB 0.479 19.522 19.000 0.071 0.000 1.022 95 A HN 0.069 nan 8.150 nan 0.000 0.492 96 D N 0.429 120.829 120.400 -0.001 0.000 2.234 96 D HA 0.111 4.753 4.640 0.004 0.000 0.205 96 D C 0.517 176.763 176.300 -0.091 0.000 0.962 96 D CA 1.656 55.633 54.000 -0.040 0.000 0.855 96 D CB -0.076 40.712 40.800 -0.021 0.000 0.951 96 D HN 0.639 nan 8.370 nan 0.000 0.500 97 L N -3.711 117.474 121.223 -0.062 0.000 2.838 97 L HA 0.528 4.871 4.340 0.004 0.000 0.266 97 L C -1.429 175.437 176.870 -0.006 0.000 1.040 97 L CA -1.100 53.681 54.840 -0.099 0.000 0.906 97 L CB 2.116 44.062 42.059 -0.189 0.000 1.501 97 L HN -0.412 nan 8.230 nan 0.000 0.407 98 V N 1.474 121.389 119.914 0.002 0.000 2.604 98 V HA 0.552 4.674 4.120 0.004 0.000 0.305 98 V C -0.250 175.889 176.094 0.075 0.000 1.043 98 V CA -0.296 62.040 62.300 0.060 0.000 0.888 98 V CB 1.798 33.652 31.823 0.053 0.000 0.995 98 V HN 0.597 nan 8.190 nan 0.000 0.429 99 I N 5.140 125.768 120.570 0.097 0.000 2.312 99 I HA 0.309 4.482 4.170 0.004 0.000 0.290 99 I C -0.430 175.743 176.117 0.094 0.000 1.008 99 I CA -0.490 60.870 61.300 0.100 0.000 1.226 99 I CB 1.419 39.483 38.000 0.107 0.000 1.371 99 I HN 0.322 nan 8.210 nan 0.000 0.468 100 L N 8.662 129.936 121.223 0.086 0.000 2.278 100 L HA 0.373 4.715 4.340 0.004 0.000 0.287 100 L C -0.431 176.489 176.870 0.084 0.000 1.072 100 L CA -0.226 54.662 54.840 0.079 0.000 0.819 100 L CB 1.291 43.391 42.059 0.068 0.000 1.176 100 L HN 0.256 nan 8.230 nan 0.000 0.435 101 V N 5.730 125.693 119.914 0.081 0.000 2.385 101 V HA 0.545 4.667 4.120 0.004 0.000 0.269 101 V C 0.627 176.764 176.094 0.071 0.000 1.043 101 V CA -0.505 61.841 62.300 0.077 0.000 0.906 101 V CB 0.904 32.772 31.823 0.075 0.000 0.995 101 V HN 0.918 nan 8.190 nan 0.000 0.467 102 A N 3.552 126.414 122.820 0.071 0.000 2.350 102 A HA 0.622 4.944 4.320 0.004 0.000 0.324 102 A C -0.484 177.128 177.584 0.046 0.000 1.118 102 A CA -0.625 51.452 52.037 0.066 0.000 0.783 102 A CB 1.212 20.264 19.000 0.086 0.000 1.236 102 A HN 0.718 nan 8.150 nan 0.000 0.457 103 D N 1.850 122.271 120.400 0.036 0.000 2.336 103 D HA 0.171 4.813 4.640 0.004 0.000 0.249 103 D C 1.527 177.837 176.300 0.016 0.000 1.213 103 D CA 0.720 54.730 54.000 0.017 0.000 0.870 103 D CB 1.006 41.812 40.800 0.011 0.000 1.076 103 D HN 0.476 nan 8.370 nan 0.000 0.483 104 S N 2.325 118.021 115.700 -0.006 0.000 2.419 104 S HA -0.136 4.337 4.470 0.004 0.000 0.233 104 S C 1.764 176.397 174.600 0.056 0.000 1.016 104 S CA 0.756 58.954 58.200 -0.004 0.000 0.974 104 S CB -0.129 62.974 63.200 -0.163 0.000 0.786 104 S HN 0.334 nan 8.310 nan 0.000 0.492 105 V N 1.937 121.859 119.914 0.013 0.000 2.951 105 V HA 0.156 4.279 4.120 0.004 0.000 0.255 105 V C 0.446 176.530 176.094 -0.017 0.000 1.088 105 V CA 0.769 63.075 62.300 0.011 0.000 1.109 105 V CB -0.675 31.146 31.823 -0.004 0.000 0.724 105 V HN 0.543 nan 8.190 nan 0.000 0.471 106 N N 0.771 119.455 118.700 -0.028 0.000 2.733 106 N HA 0.219 4.962 4.740 0.004 0.000 0.271 106 N C -2.200 173.273 175.510 -0.062 0.000 1.720 106 N CA -0.622 52.394 53.050 -0.056 0.000 0.803 106 N CB 1.601 40.065 38.487 -0.037 0.000 1.208 106 N HN 0.298 nan 8.380 nan 0.000 0.498 107 P HA 0.037 nan 4.420 nan 0.000 0.235 107 P C 0.933 178.189 177.300 -0.073 0.000 1.177 107 P CA 0.616 63.667 63.100 -0.082 0.000 0.785 107 P CB 0.936 32.533 31.700 -0.170 0.000 0.885 108 E N 0.689 120.823 120.200 -0.109 0.000 2.031 108 E HA -0.192 4.160 4.350 0.004 0.000 0.193 108 E C 2.261 178.870 176.600 0.015 0.000 0.994 108 E CA 1.176 57.535 56.400 -0.069 0.000 0.800 108 E CB -0.260 29.383 29.700 -0.095 0.000 0.752 108 E HN 0.405 nan 8.360 nan 0.000 0.447 109 Q N 0.270 120.077 119.800 0.011 0.000 2.124 109 Q HA -0.122 4.220 4.340 0.004 0.000 0.202 109 Q C 2.391 178.469 176.000 0.129 0.000 0.977 109 Q CA 1.213 57.053 55.803 0.061 0.000 0.850 109 Q CB -0.071 28.689 28.738 0.035 0.000 0.901 109 Q HN 0.110 nan 8.270 nan 0.000 0.429 110 S N 1.151 116.905 115.700 0.090 0.000 2.368 110 S HA -0.094 4.378 4.470 0.004 0.000 0.225 110 S C 2.006 176.676 174.600 0.116 0.000 1.030 110 S CA 0.919 59.178 58.200 0.099 0.000 0.999 110 S CB -0.193 63.052 63.200 0.075 0.000 0.844 110 S HN 0.276 nan 8.310 nan 0.000 0.459 111 L N -0.358 120.934 121.223 0.115 0.000 2.141 111 L HA -0.101 4.242 4.340 0.004 0.000 0.209 111 L C 2.280 179.247 176.870 0.161 0.000 1.094 111 L CA 1.307 56.223 54.840 0.127 0.000 0.763 111 L CB -0.544 41.581 42.059 0.110 0.000 0.908 111 L HN 0.328 nan 8.230 nan 0.000 0.437 112 Y N 0.547 120.883 120.300 0.060 0.000 2.145 112 Y HA -0.319 4.233 4.550 0.004 0.000 0.286 112 Y C 2.456 178.401 175.900 0.074 0.000 1.145 112 Y CA 1.679 59.822 58.100 0.071 0.000 1.148 112 Y CB -0.041 38.454 38.460 0.059 0.000 0.981 112 Y HN 0.052 nan 8.280 nan 0.000 0.507 113 L N -0.004 121.329 121.223 0.184 0.000 2.042 113 L HA -0.188 4.154 4.340 0.004 0.000 0.210 113 L C 2.238 179.125 176.870 0.028 0.000 1.076 113 L CA 1.683 56.580 54.840 0.095 0.000 0.749 113 L CB -1.219 40.917 42.059 0.128 0.000 0.893 113 L HN 0.439 nan 8.230 nan 0.000 0.432 114 L N -0.738 120.512 121.223 0.045 0.000 2.012 114 L HA -0.231 4.111 4.340 0.004 0.000 0.210 114 L C 2.342 179.202 176.870 -0.017 0.000 1.073 114 L CA 1.932 56.786 54.840 0.023 0.000 0.748 114 L CB -0.692 41.397 42.059 0.049 0.000 0.891 114 L HN 0.318 nan 8.230 nan 0.000 0.431 115 L N -0.645 120.560 121.223 -0.031 0.000 2.042 115 L HA -0.231 4.111 4.340 0.004 0.000 0.210 115 L C 2.587 179.420 176.870 -0.062 0.000 1.076 115 L CA 1.673 56.478 54.840 -0.059 0.000 0.749 115 L CB -0.700 41.312 42.059 -0.078 0.000 0.893 115 L HN 0.405 nan 8.230 nan 0.000 0.432 116 E N 1.022 121.167 120.200 -0.092 0.000 2.077 116 E HA -0.214 4.138 4.350 0.004 0.000 0.193 116 E C 2.066 178.690 176.600 0.039 0.000 0.989 116 E CA 1.448 57.838 56.400 -0.017 0.000 0.800 116 E CB -0.153 29.526 29.700 -0.035 0.000 0.746 116 E HN 0.450 nan 8.360 nan 0.000 0.452 117 I N 0.194 120.763 120.570 -0.002 0.000 2.353 117 I HA -0.188 3.984 4.170 0.004 0.000 0.248 117 I C 2.153 178.254 176.117 -0.027 0.000 1.119 117 I CA 0.576 61.863 61.300 -0.022 0.000 1.417 117 I CB -0.166 37.829 38.000 -0.008 0.000 1.078 117 I HN 0.172 nan 8.210 nan 0.000 0.421 118 L N 0.391 121.588 121.223 -0.043 0.000 2.191 118 L HA -0.139 4.204 4.340 0.004 0.000 0.212 118 L C 1.259 178.201 176.870 0.120 0.000 1.103 118 L CA 0.945 55.743 54.840 -0.070 0.000 0.769 118 L CB -0.473 41.451 42.059 -0.224 0.000 0.908 118 L HN 0.297 nan 8.230 nan 0.000 0.438 122 K N 0.677 121.101 120.400 0.041 0.000 2.281 122 K HA 0.471 4.794 4.320 0.004 0.000 0.242 122 K C -0.377 176.267 176.600 0.074 0.000 0.971 122 K CA -0.823 55.466 56.287 0.004 0.000 0.834 122 K CB 1.367 33.851 32.500 -0.027 0.000 1.181 122 K HN 0.022 nan 8.250 nan 0.000 0.435 123 K N 1.146 121.502 120.400 -0.074 0.000 2.412 123 K HA 0.215 4.538 4.320 0.004 0.000 0.284 123 K C -0.405 176.156 176.600 -0.064 0.000 1.046 123 K CA -0.130 56.032 56.287 -0.208 0.000 0.999 123 K CB 0.459 32.515 32.500 -0.741 0.000 0.941 123 K HN 0.178 nan 8.250 nan 0.000 0.474 124 V N 5.320 125.325 119.914 0.152 0.000 2.709 124 V HA 0.427 4.549 4.120 0.004 0.000 0.308 124 V C -0.298 175.937 176.094 0.236 0.000 1.062 124 V CA -0.883 61.499 62.300 0.137 0.000 0.901 124 V CB 1.822 33.681 31.823 0.060 0.000 1.003 124 V HN 0.602 nan 8.190 nan 0.000 0.425 125 I N 4.522 125.199 120.570 0.179 0.000 2.441 125 I HA 0.413 4.585 4.170 0.004 0.000 0.295 125 I C -0.767 175.419 176.117 0.115 0.000 0.994 125 I CA -0.832 60.568 61.300 0.167 0.000 1.144 125 I CB 1.935 40.035 38.000 0.167 0.000 1.314 125 I HN 0.411 nan 8.210 nan 0.000 0.445 126 L N 6.952 128.238 121.223 0.104 0.000 2.260 126 L HA 0.653 4.995 4.340 0.004 0.000 0.289 126 L C 0.154 177.098 176.870 0.124 0.000 1.057 126 L CA 0.275 55.179 54.840 0.107 0.000 0.811 126 L CB 0.549 42.675 42.059 0.113 0.000 1.184 126 L HN 0.718 nan 8.230 nan 0.000 0.429 130 A N 0.708 123.518 122.820 -0.015 0.000 2.832 130 A HA -0.166 4.156 4.320 0.004 0.000 0.280 130 A C 1.188 178.746 177.584 -0.043 0.000 1.464 130 A CA 1.404 53.429 52.037 -0.020 0.000 0.804 130 A CB -2.279 16.713 19.000 -0.014 0.000 1.020 130 A HN 1.134 nan 8.150 nan 0.000 0.563 131 I N 0.953 121.489 120.570 -0.057 0.000 2.614 131 I HA -0.167 4.005 4.170 0.004 0.000 0.258 131 I C 2.103 178.198 176.117 -0.036 0.000 1.189 131 I CA 2.090 63.336 61.300 -0.090 0.000 1.462 131 I CB -0.273 37.673 38.000 -0.091 0.000 1.092 131 I HN 0.629 nan 8.210 nan 0.000 0.442 132 D N -0.061 120.332 120.400 -0.012 0.000 2.144 132 D HA -0.293 4.350 4.640 0.004 0.000 0.199 132 D C 1.849 178.146 176.300 -0.006 0.000 0.984 132 D CA 1.347 55.346 54.000 -0.002 0.000 0.834 132 D CB -0.346 40.456 40.800 0.003 0.000 0.955 132 D HN 0.473 nan 8.370 nan 0.000 0.465 133 E N 1.356 121.549 120.200 -0.012 0.000 2.112 133 E HA 0.011 4.363 4.350 0.004 0.000 0.190 133 E C 2.128 178.721 176.600 -0.012 0.000 0.979 133 E CA 1.407 57.801 56.400 -0.010 0.000 0.814 133 E CB -0.362 29.332 29.700 -0.009 0.000 0.762 133 E HN 0.267 nan 8.360 nan 0.000 0.460 134 A N 0.992 123.796 122.820 -0.026 0.000 1.883 134 A HA -0.258 4.065 4.320 0.004 0.000 0.217 134 A C 2.089 179.664 177.584 -0.015 0.000 1.186 134 A CA 2.088 54.108 52.037 -0.028 0.000 0.624 134 A CB -0.527 18.426 19.000 -0.078 0.000 0.822 134 A HN 0.235 nan 8.150 nan 0.000 0.444 135 K N -0.249 120.144 120.400 -0.013 0.000 2.057 135 K HA -0.111 4.211 4.320 0.004 0.000 0.207 135 K C 2.048 178.651 176.600 0.005 0.000 1.049 135 K CA 1.708 57.996 56.287 0.003 0.000 0.931 135 K CB -0.138 32.369 32.500 0.011 0.000 0.714 135 K HN 0.442 nan 8.250 nan 0.000 0.440 136 K N 0.028 120.430 120.400 0.003 0.000 2.155 136 K HA -0.060 4.262 4.320 0.004 0.000 0.203 136 K C 1.812 178.414 176.600 0.004 0.000 1.052 136 K CA 1.578 57.867 56.287 0.004 0.000 0.948 136 K CB 0.052 32.553 32.500 0.003 0.000 0.728 136 K HN 0.295 nan 8.250 nan 0.000 0.448 137 T N -1.763 112.793 114.554 0.004 0.000 3.129 137 T HA 0.260 4.612 4.350 0.004 0.000 0.251 137 T C 0.873 175.578 174.700 0.010 0.000 1.117 137 T CA -0.011 62.093 62.100 0.006 0.000 1.034 137 T CB 0.040 68.911 68.868 0.005 0.000 0.968 137 T HN 0.327 nan 8.240 nan 0.000 0.526 141 I N 1.329 121.835 120.570 -0.106 0.000 2.406 141 I HA 0.241 4.414 4.170 0.004 0.000 0.290 141 I C -0.511 175.597 176.117 -0.016 0.000 0.999 141 I CA -0.726 60.407 61.300 -0.278 0.000 1.124 141 I CB 1.622 39.337 38.000 -0.474 0.000 1.289 141 I HN 0.459 nan 8.210 nan 0.000 0.441 142 D N 6.110 126.465 120.400 -0.075 0.000 2.428 142 D HA 0.218 4.861 4.640 0.004 0.000 0.221 142 D C 1.131 177.462 176.300 0.052 0.000 1.123 142 D CA -0.283 53.730 54.000 0.023 0.000 0.869 142 D CB 0.932 41.752 40.800 0.034 0.000 1.032 142 D HN 0.434 nan 8.370 nan 0.000 0.506 143 R N 2.481 122.970 120.500 -0.018 0.000 2.091 143 R HA -0.214 4.128 4.340 0.004 0.000 0.238 143 R C 1.757 178.041 176.300 -0.028 0.000 1.136 143 R CA 1.261 57.266 56.100 -0.159 0.000 0.959 143 R CB -0.414 29.559 30.300 -0.544 0.000 0.856 143 R HN 0.535 nan 8.270 nan 0.000 0.437 144 Y N 1.943 122.189 120.300 -0.091 0.000 2.181 144 Y HA -0.200 4.352 4.550 0.004 0.000 0.288 144 Y C 2.145 178.050 175.900 0.008 0.000 1.146 144 Y CA 1.481 59.553 58.100 -0.048 0.000 1.164 144 Y CB 0.118 38.551 38.460 -0.046 0.000 0.982 144 Y HN -0.037 nan 8.280 nan 0.000 0.515 145 E N 0.446 120.766 120.200 0.200 0.000 2.106 145 E HA -0.167 4.186 4.350 0.004 0.000 0.192 145 E C 2.310 179.015 176.600 0.175 0.000 0.984 145 E CA 1.122 57.642 56.400 0.199 0.000 0.806 145 E CB -0.359 29.471 29.700 0.218 0.000 0.750 145 E HN 0.565 nan 8.360 nan 0.000 0.458 146 L N 0.684 121.964 121.223 0.095 0.000 2.017 146 L HA -0.233 4.109 4.340 0.004 0.000 0.208 146 L C 2.659 179.567 176.870 0.063 0.000 1.073 146 L CA 1.320 56.224 54.840 0.105 0.000 0.745 146 L CB -0.379 41.750 42.059 0.116 0.000 0.894 146 L HN 0.139 nan 8.230 nan 0.000 0.432 147 Q N -0.245 119.533 119.800 -0.036 0.000 2.084 147 Q HA -0.274 4.069 4.340 0.004 0.000 0.202 147 Q C 2.228 178.148 176.000 -0.133 0.000 0.978 147 Q CA 1.609 57.355 55.803 -0.096 0.000 0.844 147 Q CB -0.113 28.523 28.738 -0.170 0.000 0.898 147 Q HN 0.372 nan 8.270 nan 0.000 0.426 148 K N 0.125 120.388 120.400 -0.228 0.000 2.026 148 K HA -0.186 4.136 4.320 0.004 0.000 0.208 148 K C 1.712 178.207 176.600 -0.175 0.000 1.048 148 K CA 1.319 57.446 56.287 -0.267 0.000 0.929 148 K CB 0.001 32.285 32.500 -0.360 0.000 0.713 148 K HN 0.372 nan 8.250 nan 0.000 0.439 149 H N -0.424 118.638 119.070 -0.014 0.000 2.535 149 H HA 0.042 4.600 4.556 0.004 0.000 0.273 149 H C 1.764 177.182 175.328 0.149 0.000 0.983 149 H CA 0.884 56.973 56.048 0.068 0.000 1.238 149 H CB 0.458 30.223 29.762 0.004 0.000 1.412 149 H HN 0.216 nan 8.280 nan 0.000 0.562 150 L N -1.234 120.097 121.223 0.180 0.000 2.575 150 L HA 0.226 4.568 4.340 0.004 0.000 0.228 150 L C 1.517 178.423 176.870 0.060 0.000 1.075 150 L CA 0.483 55.405 54.840 0.136 0.000 0.867 150 L CB 0.528 42.653 42.059 0.111 0.000 1.097 150 L HN 0.249 nan 8.230 nan 0.000 0.485 151 G N 2.100 110.921 108.800 0.036 0.000 2.179 151 G HA2 -0.284 3.679 3.960 0.004 0.000 0.257 151 G HA3 -0.284 3.679 3.960 0.004 0.000 0.257 151 G C 0.164 175.093 174.900 0.049 0.000 1.010 151 G CA 0.809 45.928 45.100 0.032 0.000 0.736 151 G HN 0.485 nan 8.290 nan 0.000 0.513 152 I N -3.954 116.628 120.570 0.019 0.000 3.074 152 I HA 0.783 4.955 4.170 0.004 0.000 0.310 152 I C -2.693 173.419 176.117 -0.009 0.000 1.153 152 I CA -3.439 57.879 61.300 0.031 0.000 0.993 152 I CB 1.943 39.972 38.000 0.048 0.000 1.237 152 I HN -0.161 nan 8.210 nan 0.000 0.443 153 P HA 0.209 nan 4.420 nan 0.000 0.268 153 P C -0.914 176.392 177.300 0.011 0.000 1.204 153 P CA -0.066 63.010 63.100 -0.041 0.000 0.768 153 P CB 0.915 32.576 31.700 -0.065 0.000 0.842 154 V N 4.493 124.402 119.914 -0.009 0.000 2.540 154 V HA 0.398 4.520 4.120 0.004 0.000 0.302 154 V C -0.100 175.991 176.094 -0.005 0.000 1.035 154 V CA -0.596 61.722 62.300 0.031 0.000 0.873 154 V CB 2.298 34.144 31.823 0.037 0.000 0.992 154 V HN 0.201 nan 8.190 nan 0.000 0.428 155 V N 4.664 124.629 119.914 0.084 0.000 2.588 155 V HA 0.526 4.648 4.120 0.004 0.000 0.304 155 V C -0.827 175.445 176.094 0.298 0.000 1.042 155 V CA -0.620 61.729 62.300 0.082 0.000 0.877 155 V CB 1.877 33.735 31.823 0.060 0.000 0.996 155 V HN 0.609 nan 8.190 nan 0.000 0.425 156 F N 3.297 123.249 119.950 0.003 0.000 2.420 156 F HA 0.645 5.174 4.527 0.004 0.000 0.352 156 F C 0.822 176.623 175.800 0.002 0.000 1.108 156 F CA -0.835 57.167 58.000 0.004 0.000 1.162 156 F CB 1.479 40.477 39.000 -0.004 0.000 1.118 156 F HN 0.617 nan 8.300 nan 0.000 0.510 157 T N -0.744 113.907 114.554 0.162 0.000 2.916 157 T HA 0.680 5.033 4.350 0.004 0.000 0.292 157 T C -0.703 174.022 174.700 0.042 0.000 1.055 157 T CA -0.963 61.186 62.100 0.081 0.000 1.009 157 T CB 2.028 70.928 68.868 0.053 0.000 1.118 157 T HN 0.464 nan 8.240 nan 0.000 0.497 158 S N 0.205 115.921 115.700 0.027 0.000 2.672 158 S HA 0.452 4.924 4.470 0.004 0.000 0.291 158 S C 0.740 175.342 174.600 0.005 0.000 1.145 158 S CA -0.717 57.491 58.200 0.013 0.000 1.013 158 S CB 1.353 64.561 63.200 0.014 0.000 1.017 158 S HN 0.699 nan 8.310 nan 0.000 0.487 159 S N 3.117 118.819 115.700 0.004 0.000 2.515 159 S HA -0.015 4.457 4.470 0.004 0.000 0.231 159 S C 1.563 176.162 174.600 -0.001 0.000 0.987 159 S CA 0.534 58.733 58.200 -0.001 0.000 0.936 159 S CB 0.028 63.233 63.200 0.007 0.000 0.766 159 S HN 0.602 nan 8.310 nan 0.000 0.528 160 V N 1.604 121.519 119.914 0.002 0.000 2.426 160 V HA -0.051 4.072 4.120 0.004 0.000 0.242 160 V C 2.663 178.759 176.094 0.003 0.000 1.036 160 V CA 1.884 64.186 62.300 0.003 0.000 1.044 160 V CB -0.727 31.099 31.823 0.004 0.000 0.688 160 V HN 0.675 nan 8.190 nan 0.000 0.462 161 T N -3.192 111.364 114.554 0.004 0.000 3.037 161 T HA 0.309 4.661 4.350 0.004 0.000 0.251 161 T C 1.585 176.288 174.700 0.004 0.000 1.079 161 T CA 1.086 63.189 62.100 0.006 0.000 1.067 161 T CB 0.806 69.681 68.868 0.011 0.000 0.948 161 T HN 0.939 nan 8.240 nan 0.000 0.496 162 G N 1.460 110.260 108.800 0.000 0.000 2.176 162 G HA2 -0.276 3.687 3.960 0.004 0.000 0.253 162 G HA3 -0.276 3.687 3.960 0.004 0.000 0.253 162 G C -0.121 174.780 174.900 0.001 0.000 0.979 162 G CA 0.208 45.304 45.100 -0.007 0.000 0.641 162 G HN 0.905 nan 8.290 nan 0.000 0.530 163 E N 0.268 120.477 120.200 0.014 0.000 2.529 163 E HA 0.361 4.714 4.350 0.004 0.000 0.259 163 E C 1.643 178.262 176.600 0.032 0.000 0.966 163 E CA 1.219 57.636 56.400 0.028 0.000 0.937 163 E CB -0.319 29.407 29.700 0.043 0.000 0.923 163 E HN 1.607 nan 8.360 nan 0.000 0.468 164 G N 3.790 112.608 108.800 0.030 0.000 2.205 164 G HA2 -0.320 3.643 3.960 0.004 0.000 0.261 164 G HA3 -0.320 3.643 3.960 0.004 0.000 0.261 164 G C 0.794 175.691 174.900 -0.005 0.000 0.980 164 G CA 0.463 45.580 45.100 0.029 0.000 0.632 164 G HN 0.534 nan 8.290 nan 0.000 0.533 165 L N -0.027 121.180 121.223 -0.026 0.000 2.056 165 L HA 0.000 4.343 4.340 0.004 0.000 0.207 165 L C 2.804 179.608 176.870 -0.109 0.000 1.078 165 L CA 1.722 56.517 54.840 -0.076 0.000 0.749 165 L CB -0.446 41.557 42.059 -0.093 0.000 0.901 165 L HN 0.161 nan 8.230 nan 0.000 0.433 166 E N 0.086 120.248 120.200 -0.062 0.000 2.106 166 E HA -0.243 4.109 4.350 0.004 0.000 0.192 166 E C 1.942 178.492 176.600 -0.083 0.000 0.984 166 E CA 0.966 57.333 56.400 -0.055 0.000 0.806 166 E CB -0.101 29.639 29.700 0.067 0.000 0.750 166 E HN 0.517 nan 8.360 nan 0.000 0.458 167 E N 0.617 120.796 120.200 -0.035 0.000 2.110 167 E HA -0.182 4.170 4.350 0.004 0.000 0.193 167 E C 2.128 178.695 176.600 -0.056 0.000 0.988 167 E CA 0.583 56.968 56.400 -0.025 0.000 0.804 167 E CB -0.017 29.678 29.700 -0.008 0.000 0.745 167 E HN 0.077 nan 8.360 nan 0.000 0.458 168 L N 1.517 122.700 121.223 -0.066 0.000 2.017 168 L HA -0.172 4.171 4.340 0.004 0.000 0.208 168 L C 1.985 178.792 176.870 -0.105 0.000 1.073 168 L CA 1.904 56.711 54.840 -0.054 0.000 0.745 168 L CB -0.305 41.732 42.059 -0.037 0.000 0.894 168 L HN -0.011 nan 8.230 nan 0.000 0.432 169 K N -0.624 119.629 120.400 -0.245 0.000 2.057 169 K HA -0.243 4.079 4.320 0.004 0.000 0.207 169 K C 2.050 178.372 176.600 -0.464 0.000 1.049 169 K CA 1.590 57.618 56.287 -0.431 0.000 0.931 169 K CB -0.215 31.735 32.500 -0.917 0.000 0.714 169 K HN 0.313 nan 8.250 nan 0.000 0.440 170 E N 1.434 121.418 120.200 -0.361 0.000 2.085 170 E HA -0.182 4.170 4.350 0.004 0.000 0.194 170 E C 1.777 178.379 176.600 0.004 0.000 0.994 170 E CA 1.460 57.857 56.400 -0.005 0.000 0.801 170 E CB 0.154 29.916 29.700 0.103 0.000 0.743 170 E HN -0.015 nan 8.360 nan 0.000 0.453 171 K N 0.142 120.533 120.400 -0.016 0.000 2.097 171 K HA -0.054 4.268 4.320 0.004 0.000 0.205 171 K C 2.206 178.842 176.600 0.060 0.000 1.050 171 K CA 0.946 57.245 56.287 0.021 0.000 0.938 171 K CB -0.345 32.168 32.500 0.022 0.000 0.718 171 K HN 0.314 nan 8.250 nan 0.000 0.442 172 I N 0.972 121.559 120.570 0.028 0.000 2.127 172 I HA -0.278 3.894 4.170 0.004 0.000 0.241 172 I C 2.301 178.410 176.117 -0.013 0.000 1.075 172 I CA 1.357 62.678 61.300 0.036 0.000 1.334 172 I CB -0.468 37.551 38.000 0.032 0.000 1.040 172 I HN -0.070 nan 8.210 nan 0.000 0.405 173 V N -1.599 118.265 119.914 -0.083 0.000 2.427 173 V HA -0.225 3.898 4.120 0.004 0.000 0.248 173 V C 2.232 178.223 176.094 -0.172 0.000 1.051 173 V CA 1.843 63.986 62.300 -0.261 0.000 1.048 173 V CB -0.853 30.703 31.823 -0.444 0.000 0.666 173 V HN 0.489 nan 8.190 nan 0.000 0.456 174 E N -0.726 119.449 120.200 -0.041 0.000 2.047 174 E HA -0.238 4.115 4.350 0.004 0.000 0.191 174 E C 2.178 178.833 176.600 0.091 0.000 0.987 174 E CA 1.543 57.951 56.400 0.013 0.000 0.799 174 E CB -0.312 29.401 29.700 0.021 0.000 0.752 174 E HN 0.682 nan 8.360 nan 0.000 0.449 175 Y N 0.642 120.919 120.300 -0.037 0.000 2.293 175 Y HA 0.000 4.553 4.550 0.004 0.000 0.291 175 Y C 2.005 177.891 175.900 -0.023 0.000 1.137 175 Y CA 0.928 59.017 58.100 -0.019 0.000 1.202 175 Y CB -0.702 37.756 38.460 -0.003 0.000 0.990 175 Y HN 0.136 nan 8.280 nan 0.000 0.537 176 A N 0.269 123.138 122.820 0.082 0.000 2.019 176 A HA -0.192 4.131 4.320 0.004 0.000 0.219 176 A C 1.972 179.560 177.584 0.006 0.000 1.164 176 A CA 1.675 53.700 52.037 -0.020 0.000 0.644 176 A CB -0.595 18.372 19.000 -0.055 0.000 0.805 176 A HN 0.676 nan 8.150 nan 0.000 0.449 177 Q N -0.795 119.024 119.800 0.031 0.000 2.247 177 Q HA 0.265 4.608 4.340 0.004 0.000 0.204 177 Q C 0.108 176.144 176.000 0.060 0.000 0.872 177 Q CA -0.222 55.605 55.803 0.040 0.000 0.951 177 Q CB 0.082 28.846 28.738 0.043 0.000 1.099 177 Q HN 0.399 nan 8.270 nan 0.000 0.501 178 K N 0.797 121.260 120.400 0.105 0.000 2.258 178 K HA 0.162 4.485 4.320 0.004 0.000 0.264 178 K C 1.195 177.842 176.600 0.079 0.000 1.007 178 K CA 0.793 57.149 56.287 0.115 0.000 0.941 178 K CB 0.623 33.253 32.500 0.217 0.000 0.966 178 K HN 0.310 nan 8.250 nan 0.000 0.480 179 N N 1.017 119.751 118.700 0.057 0.000 2.290 179 N HA -0.080 4.663 4.740 0.004 0.000 0.179 179 N C 0.891 176.419 175.510 0.029 0.000 1.016 179 N CA 1.626 54.696 53.050 0.033 0.000 0.871 179 N CB -0.181 38.319 38.487 0.021 0.000 0.987 179 N HN 0.755 nan 8.380 nan 0.000 0.431 180 T N -2.785 111.797 114.554 0.047 0.000 2.927 180 T HA 0.663 5.016 4.350 0.004 0.000 0.286 180 T C -0.272 174.476 174.700 0.080 0.000 1.040 180 T CA -0.734 61.386 62.100 0.033 0.000 1.010 180 T CB 1.047 69.923 68.868 0.013 0.000 1.177 180 T HN 0.133 nan 8.240 nan 0.000 0.546 181 I N 1.853 122.438 120.570 0.025 0.000 2.638 181 I HA 0.179 4.352 4.170 0.004 0.000 0.286 181 I C 1.493 177.643 176.117 0.054 0.000 1.088 181 I CA -0.512 60.814 61.300 0.043 0.000 1.397 181 I CB 0.559 38.458 38.000 -0.168 0.000 1.414 181 I HN 0.732 nan 8.210 nan 0.000 0.566 182 L N 4.278 125.602 121.223 0.168 0.000 2.131 182 L HA -0.074 4.269 4.340 0.004 0.000 0.206 182 L C 1.519 178.422 176.870 0.054 0.000 1.087 182 L CA 0.719 55.596 54.840 0.061 0.000 0.767 182 L CB -0.379 41.661 42.059 -0.032 0.000 0.917 182 L HN 0.701 nan 8.230 nan 0.000 0.441 187 L N 6.756 127.805 121.223 -0.290 0.000 2.278 187 L HA 0.530 4.872 4.340 0.004 0.000 0.287 187 L C -0.178 176.326 176.870 -0.610 0.000 1.072 187 L CA 0.233 54.760 54.840 -0.523 0.000 0.819 187 L CB 0.709 42.361 42.059 -0.679 0.000 1.176 187 L HN 0.640 nan 8.230 nan 0.000 0.435 188 D N 3.496 123.662 120.400 -0.390 0.000 2.358 188 D HA -0.024 4.619 4.640 0.004 0.000 0.258 188 D C -0.099 176.028 176.300 -0.289 0.000 1.223 188 D CA 0.483 54.338 54.000 -0.242 0.000 0.886 188 D CB 0.435 41.174 40.800 -0.101 0.000 1.120 188 D HN 0.462 nan 8.370 nan 0.000 0.482 189 Y N 2.597 122.903 120.300 0.011 0.000 2.468 189 Y HA 0.362 4.915 4.550 0.004 0.000 0.268 189 Y C 1.426 177.350 175.900 0.039 0.000 1.177 189 Y CA 0.461 58.576 58.100 0.025 0.000 1.265 189 Y CB 0.280 38.755 38.460 0.024 0.000 1.103 189 Y HN 0.662 nan 8.280 nan 0.000 0.522 190 G N 0.155 109.036 108.800 0.134 0.000 2.663 190 G HA2 -0.197 3.765 3.960 0.004 0.000 0.686 190 G HA3 -0.197 3.765 3.960 0.004 0.000 0.686 190 G C 0.403 175.362 174.900 0.099 0.000 1.288 190 G CA -0.329 44.833 45.100 0.103 0.000 0.836 190 G HN 0.236 nan 8.290 nan 0.000 0.584 191 E N 0.184 120.429 120.200 0.075 0.000 2.038 191 E HA -0.213 4.139 4.350 0.004 0.000 0.195 191 E C 2.408 179.056 176.600 0.080 0.000 1.000 191 E CA 1.664 58.104 56.400 0.067 0.000 0.803 191 E CB -0.095 29.636 29.700 0.051 0.000 0.750 191 E HN 0.433 nan 8.360 nan 0.000 0.448 192 K N 1.213 121.666 120.400 0.088 0.000 1.991 192 K HA -0.158 4.164 4.320 0.004 0.000 0.212 192 K C 1.995 178.680 176.600 0.142 0.000 1.049 192 K CA 1.478 57.829 56.287 0.108 0.000 0.932 192 K CB -0.698 31.864 32.500 0.103 0.000 0.717 192 K HN -0.016 nan 8.250 nan 0.000 0.441 193 V N 1.665 121.679 119.914 0.168 0.000 2.343 193 V HA -0.193 3.930 4.120 0.004 0.000 0.247 193 V C 2.333 178.484 176.094 0.095 0.000 1.051 193 V CA 2.035 64.427 62.300 0.153 0.000 1.036 193 V CB -0.547 31.375 31.823 0.166 0.000 0.654 193 V HN 0.374 nan 8.190 nan 0.000 0.451 194 E N -0.010 120.260 120.200 0.118 0.000 2.110 194 E HA -0.191 4.161 4.350 0.004 0.000 0.193 194 E C 2.489 179.130 176.600 0.067 0.000 0.988 194 E CA 1.604 58.062 56.400 0.097 0.000 0.804 194 E CB -0.523 29.231 29.700 0.090 0.000 0.745 194 E HN 0.567 nan 8.360 nan 0.000 0.458 195 S N 0.574 116.314 115.700 0.066 0.000 2.356 195 S HA -0.157 4.315 4.470 0.004 0.000 0.223 195 S C 1.739 176.368 174.600 0.049 0.000 1.032 195 S CA 1.040 59.273 58.200 0.056 0.000 1.005 195 S CB 0.058 63.294 63.200 0.059 0.000 0.867 195 S HN 0.112 nan 8.310 nan 0.000 0.449 196 E N 1.082 121.309 120.200 0.046 0.000 2.110 196 E HA -0.054 4.298 4.350 0.004 0.000 0.193 196 E C 2.091 178.695 176.600 0.006 0.000 0.988 196 E CA 0.993 57.404 56.400 0.018 0.000 0.804 196 E CB -0.512 29.168 29.700 -0.034 0.000 0.745 196 E HN 0.622 nan 8.360 nan 0.000 0.458 197 I N 1.185 121.756 120.570 0.002 0.000 2.208 197 I HA -0.299 3.873 4.170 0.004 0.000 0.245 197 I C 2.344 178.482 176.117 0.035 0.000 1.097 197 I CA 1.242 62.553 61.300 0.017 0.000 1.363 197 I CB -0.233 37.785 38.000 0.030 0.000 1.051 197 I HN 0.051 nan 8.210 nan 0.000 0.413 198 K N 0.849 121.272 120.400 0.038 0.000 2.032 198 K HA -0.231 4.091 4.320 0.004 0.000 0.209 198 K C 2.191 178.814 176.600 0.038 0.000 1.048 198 K CA 1.540 57.849 56.287 0.037 0.000 0.927 198 K CB -0.200 32.321 32.500 0.036 0.000 0.712 198 K HN 0.115 nan 8.250 nan 0.000 0.441 199 K N 0.721 121.146 120.400 0.042 0.000 2.063 199 K HA -0.120 4.202 4.320 0.004 0.000 0.208 199 K C 2.002 178.637 176.600 0.058 0.000 1.048 199 K CA 1.060 57.377 56.287 0.050 0.000 0.928 199 K CB -0.198 32.331 32.500 0.048 0.000 0.713 199 K HN -0.073 nan 8.250 nan 0.000 0.442 200 V N 1.243 121.179 119.914 0.038 0.000 2.343 200 V HA -0.246 3.877 4.120 0.004 0.000 0.247 200 V C 1.851 177.965 176.094 0.033 0.000 1.051 200 V CA 1.832 64.139 62.300 0.013 0.000 1.036 200 V CB -0.396 31.438 31.823 0.018 0.000 0.654 200 V HN 0.363 nan 8.190 nan 0.000 0.451 201 E N 0.217 120.435 120.200 0.031 0.000 2.110 201 E HA -0.252 4.100 4.350 0.004 0.000 0.193 201 E C 2.073 178.680 176.600 0.012 0.000 0.988 201 E CA 1.451 57.860 56.400 0.015 0.000 0.804 201 E CB -0.239 29.473 29.700 0.020 0.000 0.745 201 E HN 0.647 nan 8.360 nan 0.000 0.458 202 N N 0.504 119.225 118.700 0.034 0.000 2.106 202 N HA -0.190 4.553 4.740 0.004 0.000 0.188 202 N C 1.548 177.073 175.510 0.026 0.000 1.029 202 N CA 0.937 54.001 53.050 0.025 0.000 0.848 202 N CB -0.242 38.268 38.487 0.037 0.000 1.007 202 N HN 0.092 nan 8.380 nan 0.000 0.423 203 F N 0.614 120.518 119.950 -0.076 0.000 2.216 203 F HA 0.047 4.576 4.527 0.004 0.000 0.300 203 F C 1.479 177.203 175.800 -0.127 0.000 1.085 203 F CA 1.092 59.035 58.000 -0.095 0.000 1.326 203 F CB 0.063 38.998 39.000 -0.108 0.000 1.027 203 F HN 0.089 nan 8.300 nan 0.000 0.497 204 L N -0.529 120.706 121.223 0.021 0.000 2.567 204 L HA 0.109 4.451 4.340 0.004 0.000 0.225 204 L C 2.720 179.507 176.870 -0.139 0.000 1.119 204 L CA 0.566 55.346 54.840 -0.100 0.000 0.871 204 L CB -0.833 41.129 42.059 -0.162 0.000 1.036 204 L HN 0.071 nan 8.230 nan 0.000 0.459 205 R N 0.610 121.043 120.500 -0.111 0.000 2.139 205 R HA -0.215 4.127 4.340 0.004 0.000 0.243 205 R C 1.780 178.008 176.300 -0.120 0.000 1.145 205 R CA 2.159 58.202 56.100 -0.096 0.000 0.976 205 R CB -2.121 28.134 30.300 -0.074 0.000 0.866 205 R HN 0.581 nan 8.270 nan 0.000 0.449 206 D N 2.114 122.410 120.400 -0.173 0.000 2.103 206 D HA -0.019 4.623 4.640 0.004 0.000 0.199 206 D C 1.025 177.231 176.300 -0.157 0.000 0.978 206 D CA 0.888 54.781 54.000 -0.177 0.000 0.829 206 D CB -0.162 40.488 40.800 -0.250 0.000 0.981 206 D HN 0.511 nan 8.370 nan 0.000 0.464 207 K N -0.227 120.065 120.400 -0.181 0.000 2.319 207 K HA 0.493 4.815 4.320 0.004 0.000 0.265 207 K C 0.169 176.703 176.600 -0.110 0.000 1.000 207 K CA 0.246 56.447 56.287 -0.144 0.000 0.943 207 K CB 0.616 33.021 32.500 -0.159 0.000 0.950 207 K HN 0.400 nan 8.250 nan 0.000 0.485 208 K N 2.676 123.027 120.400 -0.081 0.000 2.526 208 K HA 0.321 4.644 4.320 0.004 0.000 0.214 208 K C -0.043 176.533 176.600 -0.040 0.000 1.088 208 K CA -0.631 55.622 56.287 -0.057 0.000 1.058 208 K CB -0.686 31.788 32.500 -0.043 0.000 1.653 208 K HN 0.487 nan 8.250 nan 0.000 0.521 209 L N -2.836 118.359 121.223 -0.046 0.000 2.375 209 L HA 0.860 5.202 4.340 0.004 0.000 0.268 209 L C 1.104 177.989 176.870 0.026 0.000 1.058 209 L CA -1.036 53.801 54.840 -0.005 0.000 0.803 209 L CB 1.425 43.473 42.059 -0.019 0.000 1.212 209 L HN 0.286 nan 8.230 nan 0.000 0.451 210 R N 1.835 122.370 120.500 0.059 0.000 2.702 210 R HA 0.575 4.917 4.340 0.004 0.000 0.314 210 R C -0.213 176.143 176.300 0.093 0.000 1.152 210 R CA 0.110 56.243 56.100 0.055 0.000 1.097 210 R CB -0.960 29.363 30.300 0.039 0.000 1.343 210 R HN 0.571 nan 8.270 nan 0.000 0.575 211 I N 0.551 121.211 120.570 0.150 0.000 2.608 211 I HA 0.295 4.467 4.170 0.004 0.000 0.295 211 I C -0.390 175.838 176.117 0.185 0.000 1.049 211 I CA -1.636 59.795 61.300 0.219 0.000 1.063 211 I CB 1.877 40.159 38.000 0.469 0.000 1.248 211 I HN 0.343 nan 8.210 nan 0.000 0.424 212 N N 6.973 125.759 118.700 0.144 0.000 2.365 212 N HA -0.003 4.739 4.740 0.004 0.000 0.265 212 N C -1.881 173.748 175.510 0.199 0.000 1.288 212 N CA -0.633 52.494 53.050 0.129 0.000 0.869 212 N CB 1.471 40.014 38.487 0.093 0.000 1.071 212 N HN 0.271 nan 8.380 nan 0.000 0.480 213 P HA -0.126 nan 4.420 nan 0.000 0.216 213 P C 1.287 178.675 177.300 0.146 0.000 1.150 213 P CA 1.136 64.301 63.100 0.108 0.000 0.837 213 P CB 0.131 31.850 31.700 0.032 0.000 0.786 214 R N -1.385 119.191 120.500 0.127 0.000 2.075 214 R HA -0.187 4.156 4.340 0.004 0.000 0.232 214 R C 2.350 178.717 176.300 0.111 0.000 1.126 214 R CA 1.273 57.439 56.100 0.111 0.000 0.963 214 R CB -0.997 29.365 30.300 0.104 0.000 0.858 214 R HN 0.105 nan 8.270 nan 0.000 0.435 215 Y N 0.331 120.640 120.300 0.016 0.000 2.128 215 Y HA -0.276 4.276 4.550 0.004 0.000 0.284 215 Y C 1.904 177.706 175.900 -0.164 0.000 1.154 215 Y CA 1.997 60.050 58.100 -0.078 0.000 1.149 215 Y CB -0.578 37.835 38.460 -0.079 0.000 0.976 215 Y HN 0.112 nan 8.280 nan 0.000 0.505 216 F N 0.454 120.349 119.950 -0.092 0.000 2.095 216 F HA -0.234 4.295 4.527 0.004 0.000 0.298 216 F C 2.383 178.104 175.800 -0.131 0.000 1.104 216 F CA 1.744 59.667 58.000 -0.128 0.000 1.232 216 F CB -0.982 38.096 39.000 0.129 0.000 0.987 216 F HN 0.112 nan 8.300 nan 0.000 0.475 217 A N 0.392 123.357 122.820 0.242 0.000 1.883 217 A HA -0.169 4.153 4.320 0.004 0.000 0.217 217 A C 2.316 179.887 177.584 -0.022 0.000 1.186 217 A CA 1.898 54.038 52.037 0.172 0.000 0.624 217 A CB -1.236 17.822 19.000 0.097 0.000 0.822 217 A HN 0.483 nan 8.150 nan 0.000 0.444 218 L N -0.776 120.334 121.223 -0.188 0.000 2.083 218 L HA -0.194 4.148 4.340 0.004 0.000 0.209 218 L C 2.490 179.127 176.870 -0.389 0.000 1.083 218 L CA 1.336 55.981 54.840 -0.324 0.000 0.752 218 L CB -0.340 41.502 42.059 -0.360 0.000 0.899 218 L HN 0.242 nan 8.230 nan 0.000 0.433 219 K N -0.654 119.422 120.400 -0.540 0.000 2.116 219 K HA -0.163 4.159 4.320 0.004 0.000 0.203 219 K C 1.966 178.421 176.600 -0.242 0.000 1.052 219 K CA 1.288 57.252 56.287 -0.539 0.000 0.952 219 K CB -0.695 31.177 32.500 -1.047 0.000 0.729 219 K HN 0.322 nan 8.250 nan 0.000 0.446 220 Y N 1.897 122.036 120.300 -0.269 0.000 2.145 220 Y HA -0.168 4.384 4.550 0.004 0.000 0.286 220 Y C 1.997 177.887 175.900 -0.017 0.000 1.145 220 Y CA 1.430 59.498 58.100 -0.053 0.000 1.148 220 Y CB -0.388 38.089 38.460 0.028 0.000 0.981 220 Y HN -0.117 nan 8.280 nan 0.000 0.507 221 L N -0.326 120.660 121.223 -0.394 0.000 2.083 221 L HA -0.218 4.125 4.340 0.004 0.000 0.209 221 L C 2.349 179.011 176.870 -0.347 0.000 1.083 221 L CA 1.550 56.031 54.840 -0.598 0.000 0.752 221 L CB -0.587 41.043 42.059 -0.716 0.000 0.899 221 L HN 0.181 nan 8.230 nan 0.000 0.433 222 S N -0.488 115.056 115.700 -0.260 0.000 2.561 222 S HA 0.085 4.558 4.470 0.004 0.000 0.225 222 S C 1.407 175.893 174.600 -0.190 0.000 0.977 222 S CA 0.714 58.811 58.200 -0.172 0.000 0.926 222 S CB 0.124 63.217 63.200 -0.179 0.000 0.769 222 S HN 0.667 nan 8.310 nan 0.000 0.533 223 G N 2.425 111.070 108.800 -0.258 0.000 2.160 223 G HA2 -0.280 3.683 3.960 0.004 0.000 0.244 223 G HA3 -0.280 3.683 3.960 0.004 0.000 0.244 223 G C -0.257 174.552 174.900 -0.153 0.000 1.022 223 G CA 0.158 45.060 45.100 -0.330 0.000 0.741 223 G HN 0.572 nan 8.290 nan 0.000 0.508 224 D N 0.067 120.415 120.400 -0.088 0.000 2.472 224 D HA 0.354 4.997 4.640 0.004 0.000 0.248 224 D C 0.110 176.389 176.300 -0.035 0.000 1.174 224 D CA -0.897 53.069 54.000 -0.056 0.000 0.883 224 D CB 0.842 41.610 40.800 -0.053 0.000 1.149 224 D HN 0.131 nan 8.370 nan 0.000 0.488 225 P HA -0.237 nan 4.420 nan 0.000 0.217 225 P C 0.965 178.170 177.300 -0.157 0.000 1.158 225 P CA 1.224 64.291 63.100 -0.055 0.000 0.887 225 P CB 0.115 31.804 31.700 -0.019 0.000 0.792 226 E N -1.582 118.338 120.200 -0.467 0.000 2.046 226 E HA -0.148 4.204 4.350 0.004 0.000 0.190 226 E C 1.763 178.091 176.600 -0.453 0.000 0.982 226 E CA 1.001 57.054 56.400 -0.579 0.000 0.800 226 E CB -0.424 28.611 29.700 -1.109 0.000 0.756 226 E HN 0.147 nan 8.360 nan 0.000 0.449 227 F N -0.507 119.225 119.950 -0.363 0.000 2.293 227 F HA -0.062 4.467 4.527 0.004 0.000 0.297 227 F C 2.226 177.888 175.800 -0.230 0.000 1.089 227 F CA 0.897 58.621 58.000 -0.461 0.000 1.377 227 F CB -0.418 38.204 39.000 -0.630 0.000 1.051 227 F HN 0.161 nan 8.300 nan 0.000 0.511 228 Y N 0.679 120.976 120.300 -0.005 0.000 2.163 228 Y HA -0.230 4.322 4.550 0.004 0.000 0.288 228 Y C 2.528 178.494 175.900 0.109 0.000 1.136 228 Y CA 1.735 59.895 58.100 0.100 0.000 1.147 228 Y CB -0.783 37.656 38.460 -0.035 0.000 0.987 228 Y HN -0.093 nan 8.280 nan 0.000 0.509 229 S N 0.018 115.672 115.700 -0.076 0.000 2.370 229 S HA -0.222 4.251 4.470 0.004 0.000 0.226 229 S C 1.837 176.361 174.600 -0.128 0.000 1.033 229 S CA 1.570 59.680 58.200 -0.150 0.000 1.011 229 S CB -0.380 62.790 63.200 -0.049 0.000 0.852 229 S HN 0.487 nan 8.310 nan 0.000 0.457 230 E N 1.230 121.380 120.200 -0.083 0.000 2.106 230 E HA -0.009 4.344 4.350 0.004 0.000 0.192 230 E C 2.054 178.725 176.600 0.118 0.000 0.984 230 E CA 1.213 57.614 56.400 0.002 0.000 0.806 230 E CB -0.857 28.832 29.700 -0.018 0.000 0.750 230 E HN 0.412 nan 8.360 nan 0.000 0.458 231 G N -0.054 108.839 108.800 0.155 0.000 2.421 231 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 231 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 231 G C 1.714 176.530 174.900 -0.140 0.000 1.171 231 G CA 1.000 46.155 45.100 0.092 0.000 0.775 231 G HN 0.252 nan 8.290 nan 0.000 0.543 232 V N 0.798 120.601 119.914 -0.184 0.000 2.343 232 V HA -0.152 3.970 4.120 0.004 0.000 0.247 232 V C 2.708 178.737 176.094 -0.107 0.000 1.051 232 V CA 2.014 64.197 62.300 -0.196 0.000 1.036 232 V CB -0.380 31.263 31.823 -0.300 0.000 0.654 232 V HN 0.345 nan 8.190 nan 0.000 0.451 233 K N -0.314 120.042 120.400 -0.073 0.000 2.360 233 K HA -0.053 4.269 4.320 0.004 0.000 0.201 233 K C 1.805 178.410 176.600 0.007 0.000 1.046 233 K CA 1.035 57.306 56.287 -0.027 0.000 0.945 233 K CB -0.145 32.343 32.500 -0.019 0.000 0.750 233 K HN 0.418 nan 8.250 nan 0.000 0.464 234 L N -1.105 120.132 121.223 0.024 0.000 2.529 234 L HA 0.096 4.438 4.340 0.004 0.000 0.223 234 L C 1.227 178.234 176.870 0.229 0.000 1.113 234 L CA 0.443 55.343 54.840 0.100 0.000 0.861 234 L CB 0.421 42.547 42.059 0.111 0.000 1.012 234 L HN 0.406 nan 8.230 nan 0.000 0.461 235 G N -0.269 108.576 108.800 0.076 0.000 2.227 235 G HA2 -0.175 3.788 3.960 0.004 0.000 0.168 235 G HA3 -0.175 3.788 3.960 0.004 0.000 0.168 235 G C 0.122 174.798 174.900 -0.373 0.000 1.006 235 G CA -0.652 44.501 45.100 0.088 0.000 0.684 235 G HN 0.074 nan 8.290 nan 0.000 0.489 236 L N 1.894 122.743 121.223 -0.623 0.000 2.456 236 L HA 0.334 4.677 4.340 0.004 0.000 0.272 236 L C -1.506 175.204 176.870 -0.267 0.000 1.189 236 L CA -1.625 52.784 54.840 -0.720 0.000 0.846 236 L CB 0.461 42.016 42.059 -0.840 0.000 1.111 236 L HN -0.060 nan 8.230 nan 0.000 0.475 237 P HA 0.023 nan 4.420 nan 0.000 0.267 237 P C -0.660 176.715 177.300 0.126 0.000 1.200 237 P CA -0.111 62.995 63.100 0.010 0.000 0.772 237 P CB 0.442 32.164 31.700 0.037 0.000 0.855 238 E N 0.950 121.214 120.200 0.107 0.000 2.392 238 E HA 0.239 4.592 4.350 0.004 0.000 0.259 238 E C -0.366 176.367 176.600 0.221 0.000 1.108 238 E CA -0.234 56.289 56.400 0.204 0.000 0.916 238 E CB 0.325 30.118 29.700 0.156 0.000 0.989 238 E HN 0.332 nan 8.360 nan 0.000 0.432 239 L N 1.444 122.835 121.223 0.279 0.000 2.362 239 L HA 0.263 4.605 4.340 0.004 0.000 0.271 239 L C 0.285 177.148 176.870 -0.013 0.000 1.002 239 L CA -0.843 54.042 54.840 0.076 0.000 0.818 239 L CB 1.914 43.949 42.059 -0.040 0.000 1.298 239 L HN 0.573 nan 8.230 nan 0.000 0.420 240 S N 0.103 115.791 115.700 -0.021 0.000 2.589 240 S HA 0.018 4.490 4.470 0.004 0.000 0.265 240 S C 0.888 175.428 174.600 -0.099 0.000 1.342 240 S CA -0.168 58.005 58.200 -0.045 0.000 1.005 240 S CB 1.102 64.281 63.200 -0.035 0.000 0.909 240 S HN 0.823 nan 8.310 nan 0.000 0.555 241 E N 0.615 120.758 120.200 -0.094 0.000 2.110 241 E HA -0.195 4.158 4.350 0.004 0.000 0.193 241 E C 1.541 178.075 176.600 -0.110 0.000 0.988 241 E CA 1.420 57.751 56.400 -0.115 0.000 0.804 241 E CB -0.170 29.479 29.700 -0.086 0.000 0.745 241 E HN 0.806 nan 8.360 nan 0.000 0.458 242 E N 0.823 120.968 120.200 -0.091 0.000 2.085 242 E HA -0.192 4.160 4.350 0.004 0.000 0.194 242 E C 1.881 178.400 176.600 -0.134 0.000 0.994 242 E CA 1.402 57.743 56.400 -0.099 0.000 0.801 242 E CB -0.060 29.590 29.700 -0.083 0.000 0.743 242 E HN 0.350 nan 8.360 nan 0.000 0.453 243 E N 0.193 120.316 120.200 -0.129 0.000 2.031 243 E HA -0.154 4.198 4.350 0.004 0.000 0.193 243 E C 2.222 178.751 176.600 -0.119 0.000 0.994 243 E CA 0.913 57.217 56.400 -0.161 0.000 0.800 243 E CB -0.088 29.587 29.700 -0.042 0.000 0.752 243 E HN 0.137 nan 8.360 nan 0.000 0.447 244 R N 0.412 120.852 120.500 -0.099 0.000 2.081 244 R HA -0.109 4.233 4.340 0.004 0.000 0.235 244 R C 2.454 178.699 176.300 -0.093 0.000 1.131 244 R CA 1.155 57.189 56.100 -0.110 0.000 0.960 244 R CB -0.317 29.814 30.300 -0.282 0.000 0.856 244 R HN 0.203 nan 8.270 nan 0.000 0.436 245 I N -0.029 120.473 120.570 -0.113 0.000 2.226 245 I HA -0.207 3.965 4.170 0.004 0.000 0.245 245 I C 2.554 178.612 176.117 -0.099 0.000 1.100 245 I CA 1.480 62.724 61.300 -0.094 0.000 1.374 245 I CB -0.738 37.209 38.000 -0.087 0.000 1.057 245 I HN 0.341 nan 8.210 nan 0.000 0.413 246 G N 0.238 108.944 108.800 -0.157 0.000 2.459 246 G HA2 -0.285 3.677 3.960 0.004 0.000 0.217 246 G HA3 -0.285 3.677 3.960 0.004 0.000 0.217 246 G C 1.462 176.241 174.900 -0.202 0.000 1.183 246 G CA 0.830 45.800 45.100 -0.217 0.000 0.776 246 G HN 0.260 nan 8.290 nan 0.000 0.552 247 Y N 0.422 120.655 120.300 -0.111 0.000 2.181 247 Y HA -0.020 4.532 4.550 0.004 0.000 0.288 247 Y C 2.893 178.708 175.900 -0.142 0.000 1.146 247 Y CA 1.321 59.341 58.100 -0.133 0.000 1.164 247 Y CB -0.434 37.924 38.460 -0.169 0.000 0.982 247 Y HN 0.107 nan 8.280 nan 0.000 0.515 248 R N 0.409 120.920 120.500 0.018 0.000 2.080 248 R HA -0.172 4.170 4.340 0.004 0.000 0.236 248 R C 2.079 178.374 176.300 -0.007 0.000 1.137 248 R CA 1.692 57.776 56.100 -0.025 0.000 0.943 248 R CB -0.576 29.700 30.300 -0.040 0.000 0.846 248 R HN 0.343 nan 8.270 nan 0.000 0.431 249 L N 0.742 121.958 121.223 -0.011 0.000 2.046 249 L HA -0.201 4.141 4.340 0.004 0.000 0.208 249 L C 2.644 179.530 176.870 0.027 0.000 1.077 249 L CA 1.110 55.953 54.840 0.004 0.000 0.747 249 L CB -0.465 41.584 42.059 -0.017 0.000 0.896 249 L HN 0.352 nan 8.230 nan 0.000 0.432 250 L N -0.104 121.129 121.223 0.016 0.000 2.017 250 L HA -0.238 4.104 4.340 0.004 0.000 0.208 250 L C 2.490 179.416 176.870 0.094 0.000 1.073 250 L CA 1.507 56.378 54.840 0.051 0.000 0.745 250 L CB -0.093 41.992 42.059 0.042 0.000 0.894 250 L HN 0.122 nan 8.230 nan 0.000 0.432 251 I N -0.016 120.563 120.570 0.015 0.000 2.226 251 I HA -0.276 3.897 4.170 0.004 0.000 0.245 251 I C 2.742 178.946 176.117 0.145 0.000 1.100 251 I CA 1.156 62.430 61.300 -0.044 0.000 1.374 251 I CB -0.511 37.304 38.000 -0.309 0.000 1.057 251 I HN 0.355 nan 8.210 nan 0.000 0.413 252 A N 0.504 123.402 122.820 0.130 0.000 1.898 252 A HA -0.251 4.071 4.320 0.004 0.000 0.216 252 A C 2.378 180.110 177.584 0.247 0.000 1.181 252 A CA 1.804 53.984 52.037 0.239 0.000 0.620 252 A CB -0.502 18.617 19.000 0.198 0.000 0.819 252 A HN 0.338 nan 8.150 nan 0.000 0.442 253 K N -0.727 119.771 120.400 0.163 0.000 2.057 253 K HA -0.217 4.105 4.320 0.004 0.000 0.207 253 K C 2.302 179.004 176.600 0.169 0.000 1.049 253 K CA 1.668 58.037 56.287 0.137 0.000 0.931 253 K CB -0.135 32.421 32.500 0.093 0.000 0.714 253 K HN 0.277 nan 8.250 nan 0.000 0.440 254 R N 1.342 121.967 120.500 0.209 0.000 2.081 254 R HA -0.058 4.284 4.340 0.004 0.000 0.235 254 R C 1.837 178.256 176.300 0.197 0.000 1.131 254 R CA 1.750 57.971 56.100 0.201 0.000 0.960 254 R CB -0.069 30.397 30.300 0.277 0.000 0.856 254 R HN 0.143 nan 8.270 nan 0.000 0.436 255 K N -0.648 119.899 120.400 0.245 0.000 2.057 255 K HA -0.119 4.203 4.320 0.004 0.000 0.206 255 K C 2.249 179.033 176.600 0.307 0.000 1.050 255 K CA 1.418 57.838 56.287 0.221 0.000 0.935 255 K CB -0.127 32.437 32.500 0.106 0.000 0.715 255 K HN -0.029 nan 8.250 nan 0.000 0.439 256 R N 1.667 122.366 120.500 0.332 0.000 2.081 256 R HA -0.150 4.193 4.340 0.004 0.000 0.235 256 R C 2.083 178.478 176.300 0.158 0.000 1.131 256 R CA 1.903 58.150 56.100 0.245 0.000 0.960 256 R CB -0.097 30.286 30.300 0.139 0.000 0.856 256 R HN 0.422 nan 8.270 nan 0.000 0.436 257 E N -1.697 118.592 120.200 0.148 0.000 2.152 257 E HA -0.226 4.127 4.350 0.004 0.000 0.192 257 E C 1.599 178.267 176.600 0.114 0.000 0.983 257 E CA 0.887 57.350 56.400 0.104 0.000 0.818 257 E CB -0.532 29.223 29.700 0.091 0.000 0.758 257 E HN 0.407 nan 8.360 nan 0.000 0.467 258 Y N 2.226 122.554 120.300 0.047 0.000 2.145 258 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 258 Y C 2.319 178.240 175.900 0.036 0.000 1.145 258 Y CA 1.396 59.517 58.100 0.035 0.000 1.148 258 Y CB -0.216 38.257 38.460 0.022 0.000 0.981 258 Y HN -0.132 nan 8.280 nan 0.000 0.507 259 V N 0.536 120.539 119.914 0.148 0.000 2.287 259 V HA -0.343 3.780 4.120 0.004 0.000 0.248 259 V C 2.127 178.195 176.094 -0.044 0.000 1.053 259 V CA 2.376 64.714 62.300 0.063 0.000 1.027 259 V CB -0.652 31.255 31.823 0.139 0.000 0.646 259 V HN 0.438 nan 8.190 nan 0.000 0.447 260 E N 0.079 120.263 120.200 -0.027 0.000 2.085 260 E HA -0.281 4.071 4.350 0.004 0.000 0.194 260 E C 2.104 178.643 176.600 -0.101 0.000 0.994 260 E CA 1.613 57.978 56.400 -0.058 0.000 0.801 260 E CB -0.273 29.410 29.700 -0.028 0.000 0.743 260 E HN 0.625 nan 8.360 nan 0.000 0.453 261 N N 0.285 118.898 118.700 -0.145 0.000 2.142 261 N HA -0.137 4.606 4.740 0.004 0.000 0.186 261 N C 1.712 177.041 175.510 -0.302 0.000 1.023 261 N CA 0.906 53.832 53.050 -0.206 0.000 0.852 261 N CB -0.000 38.341 38.487 -0.243 0.000 0.998 261 N HN -0.068 nan 8.380 nan 0.000 0.424 262 V N -0.194 119.492 119.914 -0.380 0.000 2.332 262 V HA -0.194 3.929 4.120 0.004 0.000 0.248 262 V C 2.242 178.271 176.094 -0.108 0.000 1.055 262 V CA 1.375 63.462 62.300 -0.354 0.000 1.038 262 V CB -0.489 31.206 31.823 -0.214 0.000 0.651 262 V HN 0.193 nan 8.190 nan 0.000 0.450 263 V N -0.126 119.750 119.914 -0.063 0.000 2.427 263 V HA -0.283 3.839 4.120 0.004 0.000 0.248 263 V C 2.408 178.537 176.094 0.059 0.000 1.051 263 V CA 2.331 64.626 62.300 -0.008 0.000 1.048 263 V CB -0.657 31.025 31.823 -0.236 0.000 0.666 263 V HN 0.577 nan 8.190 nan 0.000 0.456 264 K N -0.224 120.157 120.400 -0.031 0.000 2.097 264 K HA -0.201 4.122 4.320 0.004 0.000 0.206 264 K C 2.090 178.691 176.600 0.001 0.000 1.049 264 K CA 1.555 57.833 56.287 -0.016 0.000 0.933 264 K CB -0.003 32.470 32.500 -0.044 0.000 0.717 264 K HN 0.410 nan 8.250 nan 0.000 0.442 265 E N -0.524 119.641 120.200 -0.059 0.000 2.140 265 E HA -0.035 4.318 4.350 0.004 0.000 0.191 265 E C 1.625 178.226 176.600 0.000 0.000 0.973 265 E CA 1.002 57.364 56.400 -0.063 0.000 0.829 265 E CB 0.292 29.855 29.700 -0.228 0.000 0.781 265 E HN 0.413 nan 8.360 nan 0.000 0.466 266 A N -0.096 122.747 122.820 0.038 0.000 2.197 266 A HA 0.216 4.538 4.320 0.004 0.000 0.210 266 A C 0.477 177.995 177.584 -0.110 0.000 1.180 266 A CA -0.103 51.934 52.037 0.001 0.000 0.846 266 A CB 0.178 19.174 19.000 -0.006 0.000 0.884 266 A HN 0.025 nan 8.150 nan 0.000 0.487 267 F N -0.563 119.382 119.950 -0.009 0.000 2.469 267 F HA 0.693 5.223 4.527 0.004 0.000 0.332 267 F C 0.428 176.225 175.800 -0.005 0.000 1.103 267 F CA -0.225 57.773 58.000 -0.003 0.000 0.979 267 F CB 2.007 40.995 39.000 -0.019 0.000 1.137 267 F HN 0.159 nan 8.300 nan 0.000 0.463 268 A N 0.000 122.906 122.820 0.143 0.000 2.254 268 A HA 0.000 4.322 4.320 0.004 0.000 0.244 268 A CA 0.000 52.090 52.037 0.088 0.000 0.836 268 A CB 0.000 19.030 19.000 0.050 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486