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 3jxe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEEFKVTPW EVEGVVDYDK LIKHFGTSPL TEDLLEKTAE LTKSELPIFF DATA SEQUENCE RRKFFFSHRD YDLILKDYEE GRGFFLYTGR GPSGPMHIGH IIPFFATKWL DATA SEQUENCE QEKFGVNLYI QITDDEKFLF KENLTFDDTK RWAYDNILDI IAVGFDPDKT DATA SEQUENCE FIFQNSEFTK IYEMAIPIAK KINFSMAKAV FGFTEQSKIG MIFFPAIQIA DATA SEQUENCE PTFFERKRCL IPAAIDQDPY WRLQRDFAES LGYYKTAALH SKFVPSLTSL DATA SEQUENCE SGKMSASKPE TAIYLTDSPE DVEKKVWKFT LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE CVVFKWLEIF FEEDDKKLKE RYYACKNGEL TCGECKRYLI SKIQEFLKEH DATA SEQUENCE QRRRKKAEKL VEKFKYTGKL AQEMWNEAIP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.194 0.000 1.140 1 M CA 0.000 55.399 55.300 0.165 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 V N 2.376 122.429 119.914 0.231 0.000 2.769 2 V HA 0.483 4.614 4.120 0.019 0.000 0.312 2 V C -1.327 174.772 176.094 0.007 0.000 1.061 2 V CA -0.311 62.060 62.300 0.118 0.000 0.931 2 V CB 1.895 33.767 31.823 0.082 0.000 1.010 2 V HN 0.542 nan 8.190 nan 0.000 0.433 3 E N 1.944 122.108 120.200 -0.061 0.000 3.132 3 E HA 0.444 4.806 4.350 0.019 0.000 0.241 3 E C -0.701 175.751 176.600 -0.247 0.000 1.196 3 E CA -0.383 55.820 56.400 -0.328 0.000 0.869 3 E CB 1.210 30.818 29.700 -0.153 0.000 1.387 3 E HN 0.428 nan 8.360 nan 0.000 0.393 4 E N 1.917 122.020 120.200 -0.160 0.000 2.609 4 E HA 0.257 4.619 4.350 0.019 0.000 0.208 4 E C -1.427 175.219 176.600 0.078 0.000 1.013 4 E CA -0.407 55.980 56.400 -0.021 0.000 1.093 4 E CB 0.170 29.896 29.700 0.043 0.000 1.129 4 E HN 0.533 nan 8.360 nan 0.000 0.450 5 F N -1.954 117.953 119.950 -0.072 0.000 2.619 5 F HA 0.594 5.132 4.527 0.019 0.000 0.308 5 F C -0.803 174.956 175.800 -0.068 0.000 1.097 5 F CA -1.313 56.635 58.000 -0.086 0.000 0.953 5 F CB 1.221 40.140 39.000 -0.134 0.000 1.287 5 F HN -0.350 nan 8.300 nan 0.000 0.446 6 K N 2.482 122.924 120.400 0.071 0.000 2.235 6 K HA 0.742 5.074 4.320 0.019 0.000 0.266 6 K C -1.814 174.846 176.600 0.101 0.000 0.980 6 K CA -0.823 55.477 56.287 0.022 0.000 0.849 6 K CB 1.959 34.472 32.500 0.022 0.000 1.098 6 K HN 0.728 nan 8.250 nan 0.000 0.445 7 V N 4.223 124.208 119.914 0.118 0.000 2.385 7 V HA 0.198 4.329 4.120 0.019 0.000 0.277 7 V C -0.167 176.053 176.094 0.209 0.000 1.012 7 V CA -0.726 61.674 62.300 0.167 0.000 0.832 7 V CB 1.077 33.020 31.823 0.199 0.000 1.028 7 V HN 0.979 nan 8.190 nan 0.000 0.436 8 T N 1.783 116.422 114.554 0.142 0.000 2.940 8 T HA 0.570 4.932 4.350 0.019 0.000 0.288 8 T C -2.337 172.357 174.700 -0.009 0.000 1.045 8 T CA -2.323 59.843 62.100 0.111 0.000 1.018 8 T CB 2.417 71.411 68.868 0.211 0.000 1.151 8 T HN 0.254 nan 8.240 nan 0.000 0.529 9 P HA 0.097 nan 4.420 nan 0.000 0.236 9 P C 0.119 176.963 177.300 -0.761 0.000 1.172 9 P CA 0.614 63.334 63.100 -0.633 0.000 0.759 9 P CB -0.044 30.953 31.700 -1.172 0.000 0.843 10 W N -0.274 121.047 121.300 0.034 0.000 2.520 10 W HA 0.217 4.889 4.660 0.019 0.000 0.272 10 W C 0.189 176.718 176.519 0.016 0.000 0.984 10 W CA -0.053 57.298 57.345 0.011 0.000 1.314 10 W CB 0.647 30.114 29.460 0.012 0.000 0.945 10 W HN 0.051 nan 8.180 nan 0.000 0.596 11 E N 0.342 120.655 120.200 0.189 0.000 2.352 11 E HA 0.495 4.856 4.350 0.019 0.000 0.280 11 E C -1.515 175.090 176.600 0.008 0.000 0.930 11 E CA -0.654 55.800 56.400 0.090 0.000 0.765 11 E CB 2.572 32.341 29.700 0.114 0.000 1.219 11 E HN -0.274 nan 8.360 nan 0.000 0.434 12 V N 2.040 121.904 119.914 -0.083 0.000 2.409 12 V HA 0.374 4.506 4.120 0.019 0.000 0.290 12 V C -0.739 175.292 176.094 -0.105 0.000 1.017 12 V CA -0.567 61.640 62.300 -0.156 0.000 0.841 12 V CB 1.324 32.859 31.823 -0.480 0.000 1.003 12 V HN 0.701 nan 8.190 nan 0.000 0.426 13 E N 2.746 122.929 120.200 -0.029 0.000 2.238 13 E HA 0.729 5.091 4.350 0.019 0.000 0.267 13 E C 0.264 176.879 176.600 0.025 0.000 0.887 13 E CA -0.157 56.237 56.400 -0.010 0.000 0.769 13 E CB 2.334 32.041 29.700 0.010 0.000 1.187 13 E HN 1.075 nan 8.360 nan 0.000 0.416 14 G N 0.362 109.160 108.800 -0.003 0.000 2.795 14 G HA2 -0.203 3.768 3.960 0.019 0.000 0.664 14 G HA3 -0.203 3.768 3.960 0.019 0.000 0.664 14 G C -0.158 174.704 174.900 -0.063 0.000 1.381 14 G CA -0.582 44.521 45.100 0.005 0.000 0.853 14 G HN 0.809 nan 8.290 nan 0.000 0.545 15 V N -1.735 118.123 119.914 -0.092 0.000 2.485 15 V HA 0.550 4.682 4.120 0.019 0.000 0.287 15 V C 1.165 176.973 176.094 -0.477 0.000 1.022 15 V CA -0.040 62.138 62.300 -0.203 0.000 1.067 15 V CB 1.016 32.752 31.823 -0.145 0.000 0.967 15 V HN 2.038 nan 8.190 nan 0.000 0.479 16 V N 4.924 124.433 119.914 -0.675 0.000 2.406 16 V HA 0.396 4.527 4.120 0.019 0.000 0.272 16 V C -0.013 175.296 176.094 -1.308 0.000 1.043 16 V CA -0.261 61.232 62.300 -1.345 0.000 0.915 16 V CB 1.264 32.480 31.823 -1.013 0.000 0.988 16 V HN 1.083 nan 8.190 nan 0.000 0.466 17 D N 5.701 125.215 120.400 -1.477 0.000 2.365 17 D HA 0.182 4.833 4.640 0.019 0.000 0.237 17 D C 0.393 176.331 176.300 -0.604 0.000 1.190 17 D CA 0.101 53.670 54.000 -0.717 0.000 0.867 17 D CB 0.874 41.475 40.800 -0.332 0.000 1.050 17 D HN 0.649 nan 8.370 nan 0.000 0.491 18 Y N 1.690 121.752 120.300 -0.398 0.000 2.373 18 Y HA -0.083 4.478 4.550 0.019 0.000 0.293 18 Y C 1.985 177.804 175.900 -0.135 0.000 1.129 18 Y CA 0.492 58.345 58.100 -0.412 0.000 1.226 18 Y CB 0.190 38.125 38.460 -0.875 0.000 1.000 18 Y HN 0.395 nan 8.280 nan 0.000 0.549 19 D N 0.305 120.723 120.400 0.029 0.000 2.097 19 D HA -0.137 4.515 4.640 0.019 0.000 0.197 19 D C 1.778 178.126 176.300 0.079 0.000 0.984 19 D CA 1.298 55.343 54.000 0.075 0.000 0.826 19 D CB -0.104 40.721 40.800 0.043 0.000 0.973 19 D HN 0.338 nan 8.370 nan 0.000 0.460 20 K N 0.357 120.783 120.400 0.043 0.000 2.155 20 K HA 0.019 4.351 4.320 0.019 0.000 0.203 20 K C 2.260 178.888 176.600 0.046 0.000 1.052 20 K CA 0.098 56.427 56.287 0.070 0.000 0.948 20 K CB -0.011 32.504 32.500 0.026 0.000 0.728 20 K HN 0.065 nan 8.250 nan 0.000 0.448 21 L N 1.103 122.314 121.223 -0.019 0.000 2.131 21 L HA -0.169 4.182 4.340 0.019 0.000 0.210 21 L C 2.043 178.886 176.870 -0.046 0.000 1.092 21 L CA 0.997 55.768 54.840 -0.116 0.000 0.759 21 L CB -0.100 41.845 42.059 -0.191 0.000 0.903 21 L HN 0.198 nan 8.230 nan 0.000 0.435 22 I N -0.555 120.058 120.570 0.072 0.000 2.226 22 I HA -0.306 3.876 4.170 0.019 0.000 0.245 22 I C 2.416 178.595 176.117 0.104 0.000 1.100 22 I CA 1.116 62.458 61.300 0.070 0.000 1.374 22 I CB -0.278 37.782 38.000 0.099 0.000 1.057 22 I HN 0.194 nan 8.210 nan 0.000 0.413 23 K N -0.152 120.337 120.400 0.148 0.000 2.062 23 K HA -0.142 4.190 4.320 0.019 0.000 0.205 23 K C 2.093 178.809 176.600 0.194 0.000 1.051 23 K CA 1.457 57.837 56.287 0.155 0.000 0.941 23 K CB -0.624 31.975 32.500 0.166 0.000 0.719 23 K HN 0.351 nan 8.250 nan 0.000 0.440 24 H N -0.419 118.709 119.070 0.097 0.000 2.421 24 H HA 0.008 4.575 4.556 0.019 0.000 0.298 24 H C 1.561 177.077 175.328 0.312 0.000 1.087 24 H CA 1.264 57.408 56.048 0.160 0.000 1.330 24 H CB -0.195 29.660 29.762 0.156 0.000 1.388 24 H HN 0.161 nan 8.280 nan 0.000 0.526 25 F N -1.727 118.253 119.950 0.051 0.000 2.731 25 F HA 0.198 4.736 4.527 0.019 0.000 0.298 25 F C 1.641 177.405 175.800 -0.060 0.000 1.106 25 F CA 0.127 58.103 58.000 -0.040 0.000 1.329 25 F CB 0.901 39.852 39.000 -0.083 0.000 1.100 25 F HN 0.283 nan 8.300 nan 0.000 0.592 26 G N 1.828 110.708 108.800 0.133 0.000 2.143 26 G HA2 -0.302 3.669 3.960 0.019 0.000 0.248 26 G HA3 -0.302 3.669 3.960 0.019 0.000 0.248 26 G C 0.284 175.196 174.900 0.021 0.000 0.991 26 G CA 0.382 45.509 45.100 0.044 0.000 0.689 26 G HN 0.392 nan 8.290 nan 0.000 0.522 27 T N -1.343 113.223 114.554 0.020 0.000 2.788 27 T HA 0.695 5.057 4.350 0.019 0.000 0.280 27 T C 0.579 175.227 174.700 -0.087 0.000 0.984 27 T CA 0.488 62.561 62.100 -0.044 0.000 0.972 27 T CB 1.719 70.519 68.868 -0.114 0.000 1.039 27 T HN 1.492 nan 8.240 nan 0.000 0.530 28 S N 0.515 116.096 115.700 -0.199 0.000 2.503 28 S HA 0.611 5.092 4.470 0.019 0.000 0.301 28 S C -3.007 171.492 174.600 -0.168 0.000 1.087 28 S CA -1.692 56.384 58.200 -0.207 0.000 1.042 28 S CB 1.404 64.435 63.200 -0.282 0.000 1.043 28 S HN 0.741 nan 8.310 nan 0.000 0.489 29 P HA 0.087 nan 4.420 nan 0.000 0.268 29 P C -0.478 176.961 177.300 0.232 0.000 1.205 29 P CA -0.384 62.769 63.100 0.087 0.000 0.771 29 P CB 0.524 32.280 31.700 0.094 0.000 0.858 30 L N 3.817 125.158 121.223 0.196 0.000 2.462 30 L HA 0.062 4.413 4.340 0.019 0.000 0.283 30 L C 0.999 177.899 176.870 0.049 0.000 1.166 30 L CA -0.169 54.744 54.840 0.121 0.000 0.964 30 L CB -0.469 41.599 42.059 0.015 0.000 1.294 30 L HN 0.502 nan 8.230 nan 0.000 0.449 31 T N -0.728 113.854 114.554 0.046 0.000 2.903 31 T HA -0.006 4.356 4.350 0.019 0.000 0.314 31 T C 1.106 175.811 174.700 0.010 0.000 1.078 31 T CA -0.604 61.519 62.100 0.038 0.000 1.114 31 T CB 1.005 69.899 68.868 0.043 0.000 0.987 31 T HN 0.524 nan 8.240 nan 0.000 0.548 32 E N 1.282 121.493 120.200 0.019 0.000 2.209 32 E HA -0.089 4.272 4.350 0.019 0.000 0.196 32 E C 1.554 178.157 176.600 0.005 0.000 0.993 32 E CA 1.533 57.941 56.400 0.013 0.000 0.819 32 E CB -0.347 29.364 29.700 0.018 0.000 0.745 32 E HN 0.788 nan 8.360 nan 0.000 0.477 33 D N 0.037 120.441 120.400 0.007 0.000 2.117 33 D HA -0.100 4.551 4.640 0.019 0.000 0.198 33 D C 1.697 177.997 176.300 -0.000 0.000 0.982 33 D CA 0.699 54.702 54.000 0.006 0.000 0.828 33 D CB -0.126 40.679 40.800 0.010 0.000 0.967 33 D HN 0.123 nan 8.370 nan 0.000 0.464 34 L N -0.124 121.092 121.223 -0.013 0.000 2.093 34 L HA -0.131 4.221 4.340 0.019 0.000 0.208 34 L C 1.968 178.841 176.870 0.005 0.000 1.085 34 L CA 0.409 55.242 54.840 -0.011 0.000 0.755 34 L CB -0.179 41.848 42.059 -0.053 0.000 0.904 34 L HN 0.071 nan 8.230 nan 0.000 0.435 35 L N -0.320 120.886 121.223 -0.029 0.000 2.017 35 L HA -0.226 4.125 4.340 0.019 0.000 0.208 35 L C 2.445 179.307 176.870 -0.014 0.000 1.073 35 L CA 1.784 56.594 54.840 -0.050 0.000 0.745 35 L CB -0.538 41.492 42.059 -0.047 0.000 0.894 35 L HN 0.210 nan 8.230 nan 0.000 0.432 36 E N -0.960 119.241 120.200 0.002 0.000 2.208 36 E HA -0.235 4.126 4.350 0.019 0.000 0.193 36 E C 2.033 178.651 176.600 0.030 0.000 0.988 36 E CA 0.669 57.078 56.400 0.015 0.000 0.828 36 E CB -0.003 29.704 29.700 0.013 0.000 0.763 36 E HN 0.244 nan 8.360 nan 0.000 0.478 37 K N 0.957 121.376 120.400 0.030 0.000 2.097 37 K HA -0.137 4.194 4.320 0.019 0.000 0.206 37 K C 2.124 178.769 176.600 0.075 0.000 1.049 37 K CA 1.981 58.292 56.287 0.040 0.000 0.933 37 K CB -0.412 32.099 32.500 0.018 0.000 0.717 37 K HN 0.189 nan 8.250 nan 0.000 0.442 38 T N -2.112 112.501 114.554 0.098 0.000 2.812 38 T HA 0.023 4.384 4.350 0.019 0.000 0.264 38 T C 2.052 176.843 174.700 0.152 0.000 1.042 38 T CA 0.919 63.127 62.100 0.179 0.000 1.140 38 T CB -0.612 68.393 68.868 0.228 0.000 0.870 38 T HN 0.185 nan 8.240 nan 0.000 0.445 39 A N 1.790 124.676 122.820 0.111 0.000 2.019 39 A HA -0.081 4.251 4.320 0.019 0.000 0.219 39 A C 2.264 179.891 177.584 0.070 0.000 1.164 39 A CA 1.603 53.702 52.037 0.103 0.000 0.644 39 A CB -0.645 18.395 19.000 0.067 0.000 0.805 39 A HN 0.698 nan 8.150 nan 0.000 0.449 40 E N -0.392 119.845 120.200 0.063 0.000 2.046 40 E HA -0.075 4.287 4.350 0.019 0.000 0.190 40 E C 1.870 178.504 176.600 0.057 0.000 0.982 40 E CA 1.060 57.491 56.400 0.052 0.000 0.800 40 E CB -0.222 29.507 29.700 0.049 0.000 0.756 40 E HN 0.597 nan 8.360 nan 0.000 0.449 41 L N 0.736 122.012 121.223 0.087 0.000 2.156 41 L HA -0.116 4.235 4.340 0.019 0.000 0.208 41 L C 2.647 179.531 176.870 0.023 0.000 1.095 41 L CA 1.480 56.400 54.840 0.133 0.000 0.770 41 L CB -0.374 41.856 42.059 0.284 0.000 0.914 41 L HN 0.279 nan 8.230 nan 0.000 0.439 42 T N -4.577 109.915 114.554 -0.103 0.000 3.067 42 T HA -0.018 4.343 4.350 0.019 0.000 0.261 42 T C 1.155 175.780 174.700 -0.126 0.000 1.110 42 T CA 0.139 62.074 62.100 -0.275 0.000 1.113 42 T CB 0.023 68.664 68.868 -0.378 0.000 0.917 42 T HN 0.050 nan 8.240 nan 0.000 0.499 43 K N 1.138 121.519 120.400 -0.031 0.000 3.069 43 K HA -0.169 4.162 4.320 0.019 0.000 0.267 43 K C -0.187 176.419 176.600 0.010 0.000 1.082 43 K CA 0.740 57.024 56.287 -0.005 0.000 0.782 43 K CB -1.824 30.666 32.500 -0.016 0.000 1.230 43 K HN 0.855 nan 8.250 nan 0.000 0.488 44 S N -2.368 113.362 115.700 0.049 0.000 2.688 44 S HA 0.461 4.942 4.470 0.019 0.000 0.275 44 S C -0.761 173.925 174.600 0.144 0.000 1.175 44 S CA -1.260 56.996 58.200 0.093 0.000 0.818 44 S CB 1.774 65.037 63.200 0.105 0.000 1.157 44 S HN 0.184 nan 8.310 nan 0.000 0.482 45 E N 0.069 120.350 120.200 0.135 0.000 2.343 45 E HA 0.404 4.766 4.350 0.019 0.000 0.269 45 E C -0.872 175.782 176.600 0.089 0.000 1.047 45 E CA -0.548 55.904 56.400 0.086 0.000 0.874 45 E CB 0.597 30.319 29.700 0.037 0.000 1.033 45 E HN 0.534 nan 8.360 nan 0.000 0.409 46 L N 5.066 126.260 121.223 -0.047 0.000 2.397 46 L HA 0.263 4.614 4.340 0.019 0.000 0.271 46 L C -2.021 174.630 176.870 -0.366 0.000 1.148 46 L CA -1.891 52.794 54.840 -0.258 0.000 0.825 46 L CB 0.559 42.503 42.059 -0.192 0.000 1.117 46 L HN 0.436 nan 8.230 nan 0.000 0.456 47 P HA 0.002 nan 4.420 nan 0.000 0.270 47 P C 1.024 177.853 177.300 -0.785 0.000 1.223 47 P CA -0.139 62.453 63.100 -0.845 0.000 0.785 47 P CB 0.725 31.568 31.700 -1.428 0.000 0.923 48 I N 1.530 121.660 120.570 -0.733 0.000 2.143 48 I HA -0.343 3.838 4.170 0.019 0.000 0.245 48 I C 1.568 177.472 176.117 -0.355 0.000 1.068 48 I CA 2.058 63.080 61.300 -0.463 0.000 1.326 48 I CB -0.235 37.537 38.000 -0.379 0.000 1.028 48 I HN 0.292 nan 8.210 nan 0.000 0.412 49 F N -0.863 118.986 119.950 -0.170 0.000 2.407 49 F HA 0.003 4.542 4.527 0.020 0.000 0.299 49 F C 1.735 177.573 175.800 0.064 0.000 1.097 49 F CA 0.390 58.366 58.000 -0.039 0.000 1.422 49 F CB -1.370 37.636 39.000 0.010 0.000 1.067 49 F HN -0.026 nan 8.300 nan 0.000 0.539 50 F N 2.036 121.973 119.950 -0.023 0.000 2.147 50 F HA 0.097 4.635 4.527 0.020 0.000 0.291 50 F C 2.669 178.430 175.800 -0.066 0.000 1.093 50 F CA 1.153 59.124 58.000 -0.047 0.000 1.263 50 F CB -0.981 37.836 39.000 -0.305 0.000 1.036 50 F HN -0.076 nan 8.300 nan 0.000 0.481 51 R N 0.238 120.769 120.500 0.053 0.000 2.148 51 R HA -0.012 4.340 4.340 0.019 0.000 0.223 51 R C 1.540 177.857 176.300 0.028 0.000 1.088 51 R CA 1.159 57.265 56.100 0.010 0.000 0.985 51 R CB -0.572 29.698 30.300 -0.049 0.000 0.880 51 R HN 0.162 nan 8.270 nan 0.000 0.451 52 R N 1.155 121.678 120.500 0.039 0.000 2.356 52 R HA 0.156 4.507 4.340 0.019 0.000 0.234 52 R C -0.247 176.113 176.300 0.101 0.000 0.929 52 R CA -0.063 56.066 56.100 0.048 0.000 1.084 52 R CB 0.167 30.479 30.300 0.020 0.000 1.105 52 R HN 0.174 nan 8.270 nan 0.000 0.515 53 K N -0.506 119.985 120.400 0.152 0.000 3.096 53 K HA -0.244 4.087 4.320 0.019 0.000 0.266 53 K C 0.319 177.030 176.600 0.184 0.000 1.043 53 K CA 0.450 56.840 56.287 0.173 0.000 0.758 53 K CB -1.611 30.950 32.500 0.102 0.000 1.260 53 K HN 0.276 nan 8.250 nan 0.000 0.481 54 F N 0.242 120.246 119.950 0.090 0.000 2.206 54 F HA 0.033 4.571 4.527 0.019 0.000 0.298 54 F C 0.741 176.522 175.800 -0.031 0.000 1.090 54 F CA 0.572 58.557 58.000 -0.025 0.000 1.323 54 F CB 0.259 39.258 39.000 -0.003 0.000 1.028 54 F HN 0.021 nan 8.300 nan 0.000 0.492 55 F N 1.667 121.647 119.950 0.050 0.000 2.438 55 F HA 0.131 4.669 4.527 0.019 0.000 0.360 55 F C 0.673 176.517 175.800 0.073 0.000 1.118 55 F CA -0.387 57.621 58.000 0.012 0.000 1.164 55 F CB 0.240 39.340 39.000 0.167 0.000 1.131 55 F HN 0.080 nan 8.300 nan 0.000 0.527 56 F N -0.093 119.805 119.950 -0.087 0.000 2.712 56 F HA 0.388 4.926 4.527 0.019 0.000 0.297 56 F C 0.579 176.391 175.800 0.021 0.000 1.114 56 F CA -0.182 57.777 58.000 -0.069 0.000 1.305 56 F CB 0.047 38.922 39.000 -0.208 0.000 1.086 56 F HN 0.276 nan 8.300 nan 0.000 0.599 57 S N 0.697 115.912 115.700 -0.808 0.000 2.599 57 S HA 0.576 5.057 4.470 0.019 0.000 0.294 57 S C -1.260 173.312 174.600 -0.047 0.000 1.094 57 S CA -0.406 57.484 58.200 -0.516 0.000 0.931 57 S CB 1.040 63.670 63.200 -0.950 0.000 1.093 57 S HN 0.596 nan 8.310 nan 0.000 0.488 58 H N 1.537 120.589 119.070 -0.030 0.000 2.990 58 H HA 0.600 5.168 4.556 0.019 0.000 0.343 58 H C -1.525 173.834 175.328 0.051 0.000 1.270 58 H CA -1.043 54.958 56.048 -0.078 0.000 1.118 58 H CB 1.156 30.836 29.762 -0.138 0.000 1.861 58 H HN 0.615 nan 8.280 nan 0.000 0.544 59 R N 0.714 121.204 120.500 -0.017 0.000 2.538 59 R HA 0.139 4.490 4.340 0.019 0.000 0.292 59 R C -1.086 175.284 176.300 0.118 0.000 1.008 59 R CA -0.656 55.436 56.100 -0.013 0.000 0.896 59 R CB 1.064 31.407 30.300 0.072 0.000 1.187 59 R HN 0.785 nan 8.270 nan 0.000 0.440 60 D N 1.235 121.715 120.400 0.133 0.000 2.860 60 D HA -0.266 4.386 4.640 0.019 0.000 0.229 60 D C 0.444 176.797 176.300 0.088 0.000 1.169 60 D CA 1.069 55.133 54.000 0.106 0.000 0.737 60 D CB -0.839 39.978 40.800 0.030 0.000 1.080 60 D HN 0.599 nan 8.370 nan 0.000 0.424 61 Y N 1.094 121.454 120.300 0.100 0.000 2.314 61 Y HA -0.152 4.410 4.550 0.019 0.000 0.293 61 Y C 1.971 177.735 175.900 -0.227 0.000 1.129 61 Y CA 1.909 59.909 58.100 -0.167 0.000 1.201 61 Y CB 0.196 38.480 38.460 -0.293 0.000 0.999 61 Y HN 0.157 nan 8.280 nan 0.000 0.541 62 D N -0.404 119.907 120.400 -0.149 0.000 2.219 62 D HA -0.185 4.467 4.640 0.019 0.000 0.205 62 D C 1.721 177.906 176.300 -0.192 0.000 0.970 62 D CA 1.107 55.000 54.000 -0.178 0.000 0.851 62 D CB -0.547 40.226 40.800 -0.045 0.000 0.943 62 D HN 0.382 nan 8.370 nan 0.000 0.488 63 L N -0.122 121.004 121.223 -0.162 0.000 2.341 63 L HA 0.109 4.461 4.340 0.019 0.000 0.214 63 L C 2.445 179.157 176.870 -0.262 0.000 1.115 63 L CA 0.367 55.113 54.840 -0.157 0.000 0.820 63 L CB -0.267 41.738 42.059 -0.090 0.000 0.944 63 L HN -0.030 nan 8.230 nan 0.000 0.452 64 I N -1.172 119.146 120.570 -0.421 0.000 2.500 64 I HA -0.193 3.989 4.170 0.019 0.000 0.252 64 I C 2.016 177.749 176.117 -0.639 0.000 1.142 64 I CA 1.212 62.132 61.300 -0.634 0.000 1.451 64 I CB 0.116 37.565 38.000 -0.918 0.000 1.093 64 I HN 0.126 nan 8.210 nan 0.000 0.430 65 L N -0.184 120.690 121.223 -0.581 0.000 2.162 65 L HA -0.107 4.244 4.340 0.019 0.000 0.205 65 L C 2.459 179.276 176.870 -0.089 0.000 1.086 65 L CA 0.853 55.489 54.840 -0.339 0.000 0.778 65 L CB -0.641 41.204 42.059 -0.356 0.000 0.928 65 L HN 0.110 nan 8.230 nan 0.000 0.446 66 K N 0.453 120.780 120.400 -0.123 0.000 2.057 66 K HA -0.216 4.115 4.320 0.019 0.000 0.207 66 K C 1.483 178.070 176.600 -0.022 0.000 1.049 66 K CA 1.926 58.180 56.287 -0.055 0.000 0.931 66 K CB 0.014 32.475 32.500 -0.064 0.000 0.714 66 K HN 0.221 nan 8.250 nan 0.000 0.440 67 D N -0.546 119.831 120.400 -0.039 0.000 2.144 67 D HA -0.162 4.489 4.640 0.019 0.000 0.200 67 D C 1.610 177.973 176.300 0.105 0.000 0.978 67 D CA 0.922 54.926 54.000 0.006 0.000 0.833 67 D CB -0.258 40.520 40.800 -0.036 0.000 0.961 67 D HN 0.281 nan 8.370 nan 0.000 0.470 68 Y N 1.382 121.714 120.300 0.054 0.000 2.200 68 Y HA -0.101 4.461 4.550 0.019 0.000 0.290 68 Y C 2.161 178.116 175.900 0.092 0.000 1.137 68 Y CA 1.561 59.743 58.100 0.137 0.000 1.163 68 Y CB -0.052 38.559 38.460 0.251 0.000 0.988 68 Y HN -0.061 nan 8.280 nan 0.000 0.518 69 E N 0.139 120.364 120.200 0.042 0.000 2.153 69 E HA -0.207 4.155 4.350 0.019 0.000 0.194 69 E C 1.271 177.820 176.600 -0.085 0.000 0.988 69 E CA 1.394 57.766 56.400 -0.046 0.000 0.811 69 E CB -0.046 29.675 29.700 0.035 0.000 0.746 69 E HN 0.629 nan 8.360 nan 0.000 0.466 70 E N -1.201 118.969 120.200 -0.049 0.000 2.437 70 E HA 0.104 4.465 4.350 0.019 0.000 0.189 70 E C 0.625 177.194 176.600 -0.050 0.000 1.054 70 E CA 0.276 56.651 56.400 -0.040 0.000 0.874 70 E CB 0.644 30.335 29.700 -0.015 0.000 1.011 70 E HN 0.425 nan 8.360 nan 0.000 0.474 71 G N 2.577 111.320 108.800 -0.094 0.000 2.155 71 G HA2 -0.377 3.595 3.960 0.019 0.000 0.257 71 G HA3 -0.377 3.595 3.960 0.019 0.000 0.257 71 G C 0.982 175.864 174.900 -0.031 0.000 0.983 71 G CA 0.767 45.810 45.100 -0.095 0.000 0.676 71 G HN 0.444 nan 8.290 nan 0.000 0.528 72 R N 0.238 120.741 120.500 0.005 0.000 2.290 72 R HA 0.487 4.838 4.340 0.019 0.000 0.197 72 R C 1.441 177.787 176.300 0.077 0.000 0.913 72 R CA 0.810 56.934 56.100 0.040 0.000 1.040 72 R CB -0.061 30.266 30.300 0.045 0.000 0.992 72 R HN 1.713 nan 8.270 nan 0.000 0.500 73 G N 1.488 110.357 108.800 0.114 0.000 2.752 73 G HA2 -0.269 3.703 3.960 0.019 0.000 0.234 73 G HA3 -0.269 3.703 3.960 0.019 0.000 0.234 73 G C -0.295 174.755 174.900 0.250 0.000 1.367 73 G CA 0.164 45.368 45.100 0.173 0.000 0.879 73 G HN 0.523 nan 8.290 nan 0.000 0.563 74 F N -2.979 117.030 119.950 0.098 0.000 3.090 74 F HA 0.868 5.407 4.527 0.019 0.000 0.324 74 F C -0.580 175.357 175.800 0.228 0.000 1.189 74 F CA -1.274 56.777 58.000 0.086 0.000 0.907 74 F CB 0.997 39.937 39.000 -0.100 0.000 1.445 74 F HN 1.345 nan 8.300 nan 0.000 0.500 75 F N 0.206 120.328 119.950 0.286 0.000 2.613 75 F HA 0.844 5.382 4.527 0.019 0.000 0.310 75 F C -2.217 173.778 175.800 0.325 0.000 1.085 75 F CA -1.417 56.703 58.000 0.201 0.000 0.945 75 F CB 1.616 40.767 39.000 0.253 0.000 1.298 75 F HN 0.564 nan 8.300 nan 0.000 0.455 76 L N 3.126 124.527 121.223 0.297 0.000 2.322 76 L HA 0.526 4.878 4.340 0.019 0.000 0.279 76 L C -1.437 175.620 176.870 0.311 0.000 1.036 76 L CA -1.127 53.819 54.840 0.177 0.000 0.807 76 L CB 1.804 43.965 42.059 0.169 0.000 1.226 76 L HN 0.781 nan 8.230 nan 0.000 0.433 77 Y N 1.915 122.214 120.300 -0.001 0.000 2.401 77 Y HA 0.603 5.164 4.550 0.019 0.000 0.330 77 Y C -0.792 175.054 175.900 -0.091 0.000 1.071 77 Y CA -0.659 57.474 58.100 0.055 0.000 1.049 77 Y CB 2.040 40.563 38.460 0.104 0.000 1.239 77 Y HN 0.567 nan 8.280 nan 0.000 0.437 78 T N 3.207 117.504 114.554 -0.428 0.000 2.787 78 T HA 0.893 5.254 4.350 0.019 0.000 0.297 78 T C -0.889 173.561 174.700 -0.416 0.000 1.221 78 T CA -0.077 61.643 62.100 -0.632 0.000 1.006 78 T CB 1.569 70.100 68.868 -0.561 0.000 1.328 78 T HN 1.237 nan 8.240 nan 0.000 0.509 79 G N 0.635 109.239 108.800 -0.327 0.000 2.721 79 G HA2 0.692 4.664 3.960 0.019 0.000 0.296 79 G HA3 0.692 4.664 3.960 0.019 0.000 0.296 79 G C -1.862 173.089 174.900 0.085 0.000 1.383 79 G CA -0.807 44.265 45.100 -0.046 0.000 0.788 79 G HN 0.729 nan 8.290 nan 0.000 0.500 80 R N -0.968 119.604 120.500 0.121 0.000 2.536 80 R HA 0.582 4.934 4.340 0.019 0.000 0.269 80 R C -0.473 175.842 176.300 0.024 0.000 1.113 80 R CA -0.051 56.109 56.100 0.099 0.000 0.948 80 R CB 1.309 31.709 30.300 0.168 0.000 1.237 80 R HN 1.070 nan 8.270 nan 0.000 0.441 81 G N 4.519 113.299 108.800 -0.033 0.000 2.404 81 G HA2 0.372 4.344 3.960 0.019 0.000 0.316 81 G HA3 0.372 4.344 3.960 0.019 0.000 0.316 81 G C -2.252 172.620 174.900 -0.046 0.000 1.074 81 G CA -1.426 43.662 45.100 -0.019 0.000 0.989 81 G HN 0.523 nan 8.290 nan 0.000 0.430 82 P HA 0.100 nan 4.420 nan 0.000 0.244 82 P C 0.912 178.236 177.300 0.040 0.000 1.769 82 P CA -0.223 62.907 63.100 0.049 0.000 1.102 82 P CB 0.617 32.416 31.700 0.165 0.000 1.937 83 S N 1.123 116.764 115.700 -0.097 0.000 2.478 83 S HA 0.391 4.872 4.470 0.019 0.000 0.222 83 S C 1.098 175.412 174.600 -0.477 0.000 1.008 83 S CA 0.560 58.682 58.200 -0.128 0.000 0.928 83 S CB 0.020 63.185 63.200 -0.059 0.000 0.781 83 S HN 0.446 nan 8.310 nan 0.000 0.518 84 G N 0.940 109.264 108.800 -0.792 0.000 2.450 84 G HA2 0.496 4.467 3.960 0.019 0.000 0.273 84 G HA3 0.496 4.467 3.960 0.019 0.000 0.273 84 G C -3.536 170.606 174.900 -1.264 0.000 1.221 84 G CA -0.857 43.239 45.100 -1.674 0.000 0.900 84 G HN 0.109 nan 8.290 nan 0.000 0.483 85 P HA 0.401 nan 4.420 nan 0.000 0.275 85 P C -0.263 177.091 177.300 0.090 0.000 1.228 85 P CA -0.004 62.961 63.100 -0.224 0.000 0.786 85 P CB 0.598 32.194 31.700 -0.174 0.000 0.927 86 M N 2.764 122.459 119.600 0.159 0.000 2.211 86 M HA 0.216 4.708 4.480 0.019 0.000 0.356 86 M C 0.813 177.268 176.300 0.258 0.000 1.216 86 M CA -0.117 55.299 55.300 0.194 0.000 1.134 86 M CB 0.384 33.034 32.600 0.083 0.000 1.564 86 M HN 0.563 nan 8.290 nan 0.000 0.463 87 H N 0.103 119.286 119.070 0.188 0.000 2.669 87 H HA 0.441 5.008 4.556 0.018 0.000 0.318 87 H C 0.508 175.692 175.328 -0.240 0.000 1.429 87 H CA -0.883 55.044 56.048 -0.201 0.000 1.460 87 H CB 0.561 29.980 29.762 -0.572 0.000 1.784 87 H HN 0.675 nan 8.280 nan 0.000 0.750 88 I N 0.061 120.589 120.570 -0.069 0.000 2.493 88 I HA -0.124 4.057 4.170 0.019 0.000 0.254 88 I C 2.351 178.235 176.117 -0.388 0.000 1.160 88 I CA 1.642 62.764 61.300 -0.297 0.000 1.445 88 I CB -0.487 37.246 38.000 -0.445 0.000 1.086 88 I HN 0.930 nan 8.210 nan 0.000 0.433 89 G N -0.581 108.127 108.800 -0.154 0.000 2.418 89 G HA2 -0.261 3.711 3.960 0.019 0.000 0.217 89 G HA3 -0.261 3.711 3.960 0.019 0.000 0.217 89 G C 1.342 176.190 174.900 -0.087 0.000 1.158 89 G CA 0.801 45.810 45.100 -0.152 0.000 0.771 89 G HN 0.470 nan 8.290 nan 0.000 0.545 90 H N -0.874 118.145 119.070 -0.086 0.000 2.456 90 H HA 0.030 4.597 4.556 0.018 0.000 0.296 90 H C 2.175 177.580 175.328 0.127 0.000 1.079 90 H CA 0.656 56.664 56.048 -0.066 0.000 1.322 90 H CB 0.226 29.852 29.762 -0.226 0.000 1.388 90 H HN 0.360 nan 8.280 nan 0.000 0.538 91 I N 0.197 120.858 120.570 0.152 0.000 3.030 91 I HA -0.074 4.107 4.170 0.019 0.000 0.270 91 I C 1.686 177.983 176.117 0.300 0.000 1.211 91 I CA 0.523 61.987 61.300 0.275 0.000 1.479 91 I CB 0.007 38.124 38.000 0.196 0.000 1.105 91 I HN 0.223 nan 8.210 nan 0.000 0.447 92 I N 1.604 122.152 120.570 -0.037 0.000 2.163 92 I HA -0.209 3.973 4.170 0.019 0.000 0.243 92 I C -0.382 175.718 176.117 -0.029 0.000 1.085 92 I CA 1.387 62.596 61.300 -0.152 0.000 1.347 92 I CB -1.867 35.920 38.000 -0.354 0.000 1.044 92 I HN 0.175 nan 8.210 nan 0.000 0.408 93 P HA -0.182 nan 4.420 nan 0.000 0.216 93 P C 1.593 178.846 177.300 -0.077 0.000 1.150 93 P CA 1.695 64.778 63.100 -0.027 0.000 0.843 93 P CB -0.116 31.470 31.700 -0.190 0.000 0.787 94 F N -2.747 117.269 119.950 0.110 0.000 2.259 94 F HA -0.048 4.491 4.527 0.019 0.000 0.298 94 F C 2.076 177.983 175.800 0.177 0.000 1.088 94 F CA 0.976 59.086 58.000 0.182 0.000 1.358 94 F CB -1.018 38.081 39.000 0.165 0.000 1.040 94 F HN -0.165 nan 8.300 nan 0.000 0.505 95 F N -0.088 120.017 119.950 0.257 0.000 2.186 95 F HA -0.120 4.418 4.527 0.019 0.000 0.299 95 F C 2.446 178.382 175.800 0.228 0.000 1.090 95 F CA 0.980 59.115 58.000 0.225 0.000 1.307 95 F CB -0.748 38.402 39.000 0.250 0.000 1.019 95 F HN -0.078 nan 8.300 nan 0.000 0.489 96 A N -0.443 122.420 122.820 0.071 0.000 1.898 96 A HA -0.154 4.178 4.320 0.019 0.000 0.216 96 A C 2.170 179.940 177.584 0.310 0.000 1.181 96 A CA 2.157 54.194 52.037 0.001 0.000 0.620 96 A CB -1.235 17.440 19.000 -0.540 0.000 0.819 96 A HN 0.335 nan 8.150 nan 0.000 0.442 97 T N -0.290 114.419 114.554 0.257 0.000 2.867 97 T HA -0.097 4.265 4.350 0.019 0.000 0.268 97 T C 1.908 176.892 174.700 0.474 0.000 1.057 97 T CA 1.382 63.664 62.100 0.303 0.000 1.136 97 T CB -0.136 68.827 68.868 0.159 0.000 0.874 97 T HN 0.596 nan 8.240 nan 0.000 0.466 98 K N -0.058 120.677 120.400 0.558 0.000 2.002 98 K HA -0.173 4.159 4.320 0.019 0.000 0.209 98 K C 2.174 179.003 176.600 0.382 0.000 1.048 98 K CA 1.437 57.975 56.287 0.419 0.000 0.930 98 K CB -0.328 32.198 32.500 0.043 0.000 0.714 98 K HN 0.456 nan 8.250 nan 0.000 0.438 99 W N 1.596 123.069 121.300 0.289 0.000 2.363 99 W HA -0.132 4.539 4.660 0.019 0.000 0.296 99 W C 1.666 178.350 176.519 0.274 0.000 1.212 99 W CA 1.276 58.784 57.345 0.271 0.000 1.260 99 W CB -0.107 29.560 29.460 0.345 0.000 1.131 99 W HN 0.041 nan 8.180 nan 0.000 0.530 100 L N 0.027 121.614 121.223 0.607 0.000 2.093 100 L HA -0.219 4.133 4.340 0.019 0.000 0.208 100 L C 2.675 179.756 176.870 0.351 0.000 1.085 100 L CA 1.745 56.919 54.840 0.557 0.000 0.755 100 L CB -1.017 41.393 42.059 0.585 0.000 0.904 100 L HN 0.098 nan 8.230 nan 0.000 0.435 101 Q N 0.271 120.230 119.800 0.264 0.000 2.079 101 Q HA -0.256 4.096 4.340 0.019 0.000 0.200 101 Q C 2.075 178.108 176.000 0.055 0.000 0.974 101 Q CA 1.648 57.551 55.803 0.167 0.000 0.840 101 Q CB 0.078 28.947 28.738 0.219 0.000 0.898 101 Q HN 0.475 nan 8.270 nan 0.000 0.430 102 E N -0.105 120.092 120.200 -0.004 0.000 2.012 102 E HA -0.201 4.160 4.350 0.019 0.000 0.197 102 E C 1.827 178.269 176.600 -0.264 0.000 1.007 102 E CA 1.294 57.619 56.400 -0.126 0.000 0.816 102 E CB 0.191 29.785 29.700 -0.176 0.000 0.762 102 E HN 0.159 nan 8.360 nan 0.000 0.451 103 K N -0.475 119.609 120.400 -0.526 0.000 2.296 103 K HA -0.064 4.268 4.320 0.019 0.000 0.200 103 K C 1.733 177.922 176.600 -0.684 0.000 1.048 103 K CA 0.853 56.701 56.287 -0.732 0.000 0.966 103 K CB -0.004 31.718 32.500 -1.296 0.000 0.754 103 K HN 0.236 nan 8.250 nan 0.000 0.466 104 F N 0.220 119.986 119.950 -0.306 0.000 2.717 104 F HA 0.203 4.741 4.527 0.019 0.000 0.295 104 F C 1.078 176.758 175.800 -0.199 0.000 1.117 104 F CA 0.158 57.932 58.000 -0.377 0.000 1.361 104 F CB 0.330 39.080 39.000 -0.417 0.000 1.112 104 F HN 0.099 nan 8.300 nan 0.000 0.594 105 G N 2.292 111.092 108.800 0.002 0.000 2.350 105 G HA2 -0.144 3.828 3.960 0.019 0.000 0.298 105 G HA3 -0.144 3.828 3.960 0.019 0.000 0.298 105 G C -0.241 174.638 174.900 -0.035 0.000 1.037 105 G CA 0.272 45.370 45.100 -0.002 0.000 1.074 105 G HN 0.456 nan 8.290 nan 0.000 0.511 106 V N -3.114 116.750 119.914 -0.083 0.000 3.103 106 V HA 0.766 4.897 4.120 0.019 0.000 0.318 106 V C 0.518 176.578 176.094 -0.056 0.000 1.114 106 V CA -1.965 60.247 62.300 -0.145 0.000 1.020 106 V CB 1.763 33.324 31.823 -0.436 0.000 1.085 106 V HN 0.221 nan 8.190 nan 0.000 0.446 107 N N 1.255 119.934 118.700 -0.036 0.000 2.453 107 N HA 0.428 5.179 4.740 0.019 0.000 0.253 107 N C -0.923 174.546 175.510 -0.067 0.000 1.252 107 N CA -0.058 52.935 53.050 -0.095 0.000 0.917 107 N CB 1.353 39.754 38.487 -0.145 0.000 1.117 107 N HN 0.773 nan 8.380 nan 0.000 0.442 108 L N 2.245 123.316 121.223 -0.255 0.000 2.438 108 L HA 0.370 4.722 4.340 0.019 0.000 0.270 108 L C -1.560 175.107 176.870 -0.339 0.000 0.972 108 L CA -0.754 53.995 54.840 -0.151 0.000 0.831 108 L CB 1.051 43.040 42.059 -0.118 0.000 1.273 108 L HN 0.497 nan 8.230 nan 0.000 0.405 109 Y N 5.037 125.437 120.300 0.167 0.000 2.328 109 Y HA 0.497 5.058 4.550 0.019 0.000 0.337 109 Y C -0.022 176.040 175.900 0.269 0.000 0.966 109 Y CA -0.528 57.687 58.100 0.191 0.000 1.136 109 Y CB 1.668 40.225 38.460 0.162 0.000 1.170 109 Y HN 0.336 nan 8.280 nan 0.000 0.470 110 I N 3.633 124.327 120.570 0.207 0.000 2.354 110 I HA 0.243 4.424 4.170 0.019 0.000 0.286 110 I C -0.477 175.486 176.117 -0.257 0.000 1.007 110 I CA -0.634 60.691 61.300 0.041 0.000 1.167 110 I CB 1.494 39.461 38.000 -0.055 0.000 1.320 110 I HN 0.539 nan 8.210 nan 0.000 0.458 111 Q N 6.764 126.457 119.800 -0.179 0.000 2.278 111 Q HA 0.409 4.761 4.340 0.019 0.000 0.257 111 Q C -1.085 174.756 176.000 -0.265 0.000 0.928 111 Q CA -0.663 54.796 55.803 -0.574 0.000 0.932 111 Q CB 1.262 30.006 28.738 0.011 0.000 1.221 111 Q HN 0.499 nan 8.270 nan 0.000 0.434 112 I N 4.769 125.143 120.570 -0.327 0.000 2.337 112 I HA 0.099 4.281 4.170 0.019 0.000 0.285 112 I C 0.552 176.698 176.117 0.050 0.000 1.041 112 I CA -0.350 60.902 61.300 -0.079 0.000 1.199 112 I CB 0.646 38.607 38.000 -0.066 0.000 1.370 112 I HN 0.629 nan 8.210 nan 0.000 0.470 113 T N 0.592 115.218 114.554 0.120 0.000 4.313 113 T HA 0.063 4.425 4.350 0.019 0.000 0.272 113 T C 0.918 175.745 174.700 0.211 0.000 1.298 113 T CA -0.708 61.526 62.100 0.223 0.000 1.124 113 T CB -0.537 68.493 68.868 0.270 0.000 1.352 113 T HN 0.537 nan 8.240 nan 0.000 1.013 114 D N 1.503 122.058 120.400 0.259 0.000 2.348 114 D HA -0.159 4.493 4.640 0.019 0.000 0.216 114 D C 1.218 177.823 176.300 0.508 0.000 0.970 114 D CA 0.584 54.782 54.000 0.329 0.000 0.889 114 D CB -0.020 40.944 40.800 0.274 0.000 0.912 114 D HN 0.632 nan 8.370 nan 0.000 0.524 115 D N 1.178 121.858 120.400 0.468 0.000 2.120 115 D HA -0.198 4.454 4.640 0.019 0.000 0.202 115 D C 1.884 178.317 176.300 0.222 0.000 0.972 115 D CA 0.820 55.064 54.000 0.407 0.000 0.837 115 D CB -0.769 40.283 40.800 0.420 0.000 0.989 115 D HN 0.421 nan 8.370 nan 0.000 0.469 116 E N 0.809 121.035 120.200 0.043 0.000 2.038 116 E HA -0.251 4.111 4.350 0.019 0.000 0.195 116 E C 1.690 178.338 176.600 0.080 0.000 1.000 116 E CA 1.220 57.452 56.400 -0.279 0.000 0.803 116 E CB 0.118 29.275 29.700 -0.905 0.000 0.750 116 E HN -0.071 nan 8.360 nan 0.000 0.448 117 K N 0.139 120.610 120.400 0.119 0.000 2.148 117 K HA -0.096 4.235 4.320 0.019 0.000 0.204 117 K C 1.724 178.473 176.600 0.248 0.000 1.050 117 K CA 1.063 57.458 56.287 0.180 0.000 0.942 117 K CB -0.640 31.959 32.500 0.164 0.000 0.724 117 K HN 0.284 nan 8.250 nan 0.000 0.446 118 F N 0.369 120.398 119.950 0.132 0.000 2.113 118 F HA -0.130 4.407 4.527 0.017 0.000 0.297 118 F C 1.503 177.299 175.800 -0.007 0.000 1.103 118 F CA 1.113 59.160 58.000 0.078 0.000 1.248 118 F CB 0.016 39.027 39.000 0.018 0.000 0.999 118 F HN -0.099 nan 8.300 nan 0.000 0.475 119 L N -0.838 120.234 121.223 -0.252 0.000 2.056 119 L HA -0.186 4.165 4.340 0.019 0.000 0.207 119 L C 2.117 178.752 176.870 -0.392 0.000 1.078 119 L CA 1.239 55.814 54.840 -0.442 0.000 0.749 119 L CB -0.710 41.186 42.059 -0.271 0.000 0.901 119 L HN 0.122 nan 8.230 nan 0.000 0.433 120 F N -0.624 119.193 119.950 -0.222 0.000 2.569 120 F HA 0.048 4.586 4.527 0.018 0.000 0.295 120 F C 1.095 176.813 175.800 -0.137 0.000 1.115 120 F CA 0.553 58.435 58.000 -0.197 0.000 1.450 120 F CB 0.183 39.076 39.000 -0.178 0.000 1.107 120 F HN -0.200 nan 8.300 nan 0.000 0.563 121 K N 1.171 121.603 120.400 0.053 0.000 2.265 121 K HA 0.127 4.458 4.320 0.019 0.000 0.267 121 K C 0.777 177.360 176.600 -0.028 0.000 0.994 121 K CA -0.200 56.110 56.287 0.039 0.000 0.860 121 K CB 1.630 34.188 32.500 0.095 0.000 1.099 121 K HN -0.042 nan 8.250 nan 0.000 0.448 122 E N 1.971 122.149 120.200 -0.036 0.000 2.106 122 E HA -0.168 4.194 4.350 0.019 0.000 0.192 122 E C 1.180 177.787 176.600 0.011 0.000 0.984 122 E CA 1.484 57.854 56.400 -0.051 0.000 0.806 122 E CB 0.211 29.884 29.700 -0.045 0.000 0.750 122 E HN 0.652 nan 8.360 nan 0.000 0.458 123 N N -0.194 118.535 118.700 0.047 0.000 2.331 123 N HA -0.087 4.664 4.740 0.019 0.000 0.180 123 N C 0.775 176.363 175.510 0.131 0.000 1.019 123 N CA 0.427 53.525 53.050 0.080 0.000 0.881 123 N CB -0.303 38.229 38.487 0.076 0.000 0.972 123 N HN 0.017 nan 8.380 nan 0.000 0.435 124 L N 1.246 122.566 121.223 0.162 0.000 2.371 124 L HA 0.273 4.624 4.340 0.019 0.000 0.272 124 L C 0.574 177.674 176.870 0.382 0.000 1.124 124 L CA -0.695 54.296 54.840 0.252 0.000 0.816 124 L CB 1.047 43.267 42.059 0.268 0.000 1.129 124 L HN 0.292 nan 8.230 nan 0.000 0.448 125 T N -1.643 113.128 114.554 0.361 0.000 2.912 125 T HA 0.225 4.586 4.350 0.019 0.000 0.280 125 T C 0.948 175.786 174.700 0.231 0.000 0.989 125 T CA -0.524 61.794 62.100 0.363 0.000 0.995 125 T CB 1.041 70.020 68.868 0.184 0.000 1.077 125 T HN 0.484 nan 8.240 nan 0.000 0.531 126 F N 0.324 119.925 119.950 -0.581 0.000 2.234 126 F HA -0.116 4.422 4.527 0.017 0.000 0.299 126 F C 1.972 177.643 175.800 -0.216 0.000 1.087 126 F CA 0.880 58.453 58.000 -0.711 0.000 1.340 126 F CB 0.131 38.478 39.000 -1.088 0.000 1.031 126 F HN 0.604 nan 8.300 nan 0.000 0.500 127 D N 0.454 120.818 120.400 -0.060 0.000 2.144 127 D HA -0.172 4.480 4.640 0.019 0.000 0.200 127 D C 1.642 177.940 176.300 -0.003 0.000 0.978 127 D CA 1.147 55.099 54.000 -0.080 0.000 0.833 127 D CB -0.406 40.358 40.800 -0.060 0.000 0.961 127 D HN 0.320 nan 8.370 nan 0.000 0.470 128 D N 0.181 120.637 120.400 0.094 0.000 2.104 128 D HA -0.137 4.514 4.640 0.019 0.000 0.194 128 D C 2.299 178.776 176.300 0.295 0.000 0.994 128 D CA 2.027 56.137 54.000 0.184 0.000 0.830 128 D CB -0.519 40.455 40.800 0.289 0.000 0.959 128 D HN 0.328 nan 8.370 nan 0.000 0.452 129 T N -1.297 113.444 114.554 0.312 0.000 2.857 129 T HA -0.055 4.306 4.350 0.019 0.000 0.266 129 T C 1.864 176.704 174.700 0.233 0.000 1.048 129 T CA 0.870 63.176 62.100 0.343 0.000 1.139 129 T CB -0.098 69.001 68.868 0.385 0.000 0.874 129 T HN 0.052 nan 8.240 nan 0.000 0.455 130 K N 1.261 121.711 120.400 0.084 0.000 2.057 130 K HA -0.067 4.265 4.320 0.019 0.000 0.207 130 K C 2.754 179.380 176.600 0.043 0.000 1.049 130 K CA 1.593 57.878 56.287 -0.003 0.000 0.931 130 K CB -0.142 32.253 32.500 -0.175 0.000 0.714 130 K HN 0.592 nan 8.250 nan 0.000 0.440 131 R N -0.589 119.912 120.500 0.002 0.000 2.093 131 R HA -0.068 4.283 4.340 0.019 0.000 0.224 131 R C 1.751 178.040 176.300 -0.018 0.000 1.101 131 R CA 1.091 57.157 56.100 -0.057 0.000 0.979 131 R CB -0.741 29.444 30.300 -0.192 0.000 0.877 131 R HN 0.200 nan 8.270 nan 0.000 0.441 132 W N 1.482 122.829 121.300 0.078 0.000 2.425 132 W HA 0.052 4.721 4.660 0.014 0.000 0.277 132 W C 2.552 179.107 176.519 0.060 0.000 1.231 132 W CA 0.823 58.211 57.345 0.070 0.000 1.248 132 W CB 0.035 29.534 29.460 0.065 0.000 1.117 132 W HN 0.309 nan 8.180 nan 0.000 0.568 133 A N -0.154 122.835 122.820 0.282 0.000 1.865 133 A HA -0.309 4.023 4.320 0.019 0.000 0.217 133 A C 1.653 179.325 177.584 0.146 0.000 1.191 133 A CA 1.784 53.929 52.037 0.180 0.000 0.623 133 A CB -1.531 17.561 19.000 0.153 0.000 0.826 133 A HN 0.448 nan 8.150 nan 0.000 0.444 134 Y N 0.839 121.169 120.300 0.050 0.000 2.128 134 Y HA -0.289 4.272 4.550 0.018 0.000 0.284 134 Y C 2.081 177.997 175.900 0.027 0.000 1.154 134 Y CA 2.321 60.435 58.100 0.023 0.000 1.149 134 Y CB -0.565 37.894 38.460 -0.001 0.000 0.976 134 Y HN 0.522 nan 8.280 nan 0.000 0.505 135 D N -0.764 119.695 120.400 0.099 0.000 2.104 135 D HA -0.228 4.423 4.640 0.019 0.000 0.194 135 D C 1.720 178.028 176.300 0.014 0.000 0.994 135 D CA 2.120 56.159 54.000 0.065 0.000 0.830 135 D CB -0.364 40.577 40.800 0.235 0.000 0.959 135 D HN 0.574 nan 8.370 nan 0.000 0.452 136 N N -0.375 118.360 118.700 0.059 0.000 2.188 136 N HA -0.104 4.647 4.740 0.019 0.000 0.184 136 N C 1.720 177.141 175.510 -0.148 0.000 1.018 136 N CA 0.491 53.528 53.050 -0.022 0.000 0.858 136 N CB 0.103 38.585 38.487 -0.009 0.000 0.989 136 N HN 0.238 nan 8.380 nan 0.000 0.426 137 I N 1.726 122.190 120.570 -0.178 0.000 2.163 137 I HA -0.261 3.920 4.170 0.019 0.000 0.243 137 I C 2.214 178.160 176.117 -0.284 0.000 1.085 137 I CA 1.311 62.466 61.300 -0.242 0.000 1.347 137 I CB -1.295 36.565 38.000 -0.234 0.000 1.044 137 I HN 0.203 nan 8.210 nan 0.000 0.408 138 L N 0.376 121.405 121.223 -0.324 0.000 2.012 138 L HA -0.249 4.103 4.340 0.019 0.000 0.210 138 L C 2.347 179.086 176.870 -0.217 0.000 1.073 138 L CA 1.538 56.208 54.840 -0.285 0.000 0.748 138 L CB -0.791 41.098 42.059 -0.283 0.000 0.891 138 L HN 0.282 nan 8.230 nan 0.000 0.431 139 D N 0.262 120.579 120.400 -0.138 0.000 2.117 139 D HA -0.147 4.504 4.640 0.019 0.000 0.197 139 D C 2.295 178.538 176.300 -0.095 0.000 0.987 139 D CA 1.423 55.417 54.000 -0.010 0.000 0.829 139 D CB 0.033 40.894 40.800 0.101 0.000 0.961 139 D HN 0.384 nan 8.370 nan 0.000 0.460 140 I N 0.950 121.362 120.570 -0.263 0.000 2.286 140 I HA -0.192 3.989 4.170 0.019 0.000 0.245 140 I C 2.461 178.470 176.117 -0.180 0.000 1.104 140 I CA 0.637 61.722 61.300 -0.358 0.000 1.397 140 I CB -0.069 37.599 38.000 -0.553 0.000 1.072 140 I HN -0.075 nan 8.210 nan 0.000 0.417 141 I N 0.872 121.275 120.570 -0.277 0.000 2.394 141 I HA -0.247 3.934 4.170 0.019 0.000 0.251 141 I C 2.682 178.618 176.117 -0.301 0.000 1.136 141 I CA 1.068 62.142 61.300 -0.376 0.000 1.425 141 I CB -0.454 37.302 38.000 -0.407 0.000 1.079 141 I HN 0.172 nan 8.210 nan 0.000 0.425 142 A N 0.459 123.114 122.820 -0.274 0.000 2.125 142 A HA -0.109 4.222 4.320 0.019 0.000 0.219 142 A C 2.347 179.776 177.584 -0.259 0.000 1.156 142 A CA 1.293 53.153 52.037 -0.295 0.000 0.671 142 A CB -0.695 17.992 19.000 -0.521 0.000 0.794 142 A HN 0.286 nan 8.150 nan 0.000 0.459 143 V N -0.814 118.891 119.914 -0.348 0.000 2.453 143 V HA 0.188 4.320 4.120 0.019 0.000 0.247 143 V C 1.449 177.179 176.094 -0.606 0.000 1.048 143 V CA 1.073 63.021 62.300 -0.587 0.000 1.049 143 V CB -1.638 29.653 31.823 -0.887 0.000 0.672 143 V HN 1.305 nan 8.190 nan 0.000 0.457 144 G N 0.181 108.603 108.800 -0.631 0.000 2.860 144 G HA2 -0.153 3.819 3.960 0.019 0.000 0.547 144 G HA3 -0.153 3.819 3.960 0.019 0.000 0.547 144 G C -0.759 173.840 174.900 -0.502 0.000 1.103 144 G CA -0.685 44.178 45.100 -0.394 0.000 1.126 144 G HN 0.225 nan 8.290 nan 0.000 0.490 145 F N 0.831 120.814 119.950 0.055 0.000 2.575 145 F HA 0.535 5.073 4.527 0.019 0.000 0.330 145 F C 0.714 176.689 175.800 0.292 0.000 1.056 145 F CA -1.026 57.065 58.000 0.152 0.000 0.964 145 F CB 1.309 40.383 39.000 0.123 0.000 1.258 145 F HN 0.295 nan 8.300 nan 0.000 0.484 146 D N 2.638 123.275 120.400 0.394 0.000 2.451 146 D HA 0.045 4.696 4.640 0.019 0.000 0.254 146 D C -1.837 174.561 176.300 0.164 0.000 1.204 146 D CA -1.163 52.965 54.000 0.214 0.000 0.896 146 D CB 1.306 42.178 40.800 0.121 0.000 1.136 146 D HN 0.136 nan 8.370 nan 0.000 0.499 147 P HA 0.014 nan 4.420 nan 0.000 0.234 147 P C 0.090 177.190 177.300 -0.334 0.000 1.167 147 P CA 0.623 63.434 63.100 -0.481 0.000 0.763 147 P CB 0.469 31.945 31.700 -0.374 0.000 0.835 148 D N -1.622 118.692 120.400 -0.144 0.000 2.498 148 D HA 0.102 4.753 4.640 0.019 0.000 0.223 148 D C 0.834 177.084 176.300 -0.082 0.000 1.125 148 D CA 0.279 54.214 54.000 -0.109 0.000 0.835 148 D CB 0.435 41.188 40.800 -0.078 0.000 1.086 148 D HN 0.167 nan 8.370 nan 0.000 0.510 149 K N 0.586 120.955 120.400 -0.052 0.000 2.758 149 K HA 0.233 4.564 4.320 0.019 0.000 0.208 149 K C -0.532 176.023 176.600 -0.074 0.000 1.091 149 K CA 0.055 56.302 56.287 -0.067 0.000 1.059 149 K CB 1.426 33.905 32.500 -0.035 0.000 0.801 149 K HN -0.150 nan 8.250 nan 0.000 0.470 150 T N 0.453 114.989 114.554 -0.030 0.000 2.971 150 T HA 0.339 4.701 4.350 0.019 0.000 0.304 150 T C -1.547 173.216 174.700 0.104 0.000 1.038 150 T CA -0.538 61.572 62.100 0.017 0.000 1.007 150 T CB 1.327 70.333 68.868 0.231 0.000 1.055 150 T HN 0.141 nan 8.240 nan 0.000 0.451 151 F N 3.961 123.793 119.950 -0.197 0.000 2.460 151 F HA 0.677 5.216 4.527 0.020 0.000 0.341 151 F C -1.112 174.721 175.800 0.055 0.000 1.130 151 F CA -1.169 56.769 58.000 -0.103 0.000 0.962 151 F CB 0.621 39.464 39.000 -0.262 0.000 1.171 151 F HN 0.452 nan 8.300 nan 0.000 0.436 152 I N 8.179 128.615 120.570 -0.223 0.000 2.330 152 I HA 0.336 4.517 4.170 0.019 0.000 0.289 152 I C -0.828 174.991 176.117 -0.496 0.000 1.001 152 I CA -0.739 60.372 61.300 -0.314 0.000 1.193 152 I CB 0.961 38.868 38.000 -0.155 0.000 1.345 152 I HN 0.487 nan 8.210 nan 0.000 0.461 153 F N 3.679 123.254 119.950 -0.625 0.000 2.611 153 F HA 0.706 5.245 4.527 0.020 0.000 0.324 153 F C -0.773 175.010 175.800 -0.028 0.000 1.061 153 F CA -0.966 56.773 58.000 -0.434 0.000 0.954 153 F CB 1.378 39.932 39.000 -0.743 0.000 1.301 153 F HN 0.287 nan 8.300 nan 0.000 0.482 154 Q N 1.534 121.496 119.800 0.270 0.000 2.331 154 Q HA 0.341 4.692 4.340 0.019 0.000 0.267 154 Q C 0.117 176.390 176.000 0.456 0.000 1.006 154 Q CA -0.788 55.161 55.803 0.244 0.000 0.818 154 Q CB 1.670 30.553 28.738 0.241 0.000 1.276 154 Q HN 0.740 nan 8.270 nan 0.000 0.450 155 N N 0.434 119.384 118.700 0.416 0.000 2.192 155 N HA -0.179 4.573 4.740 0.019 0.000 0.188 155 N C 1.473 177.246 175.510 0.438 0.000 1.013 155 N CA 1.792 55.141 53.050 0.498 0.000 0.863 155 N CB 0.012 38.781 38.487 0.470 0.000 0.990 155 N HN 0.596 nan 8.380 nan 0.000 0.430 156 S N -0.693 115.247 115.700 0.400 0.000 2.489 156 S HA 0.023 4.504 4.470 0.019 0.000 0.228 156 S C 1.683 176.465 174.600 0.304 0.000 0.995 156 S CA 0.561 58.974 58.200 0.354 0.000 0.934 156 S CB 0.324 63.675 63.200 0.251 0.000 0.771 156 S HN 0.381 nan 8.310 nan 0.000 0.522 157 E N 0.148 120.579 120.200 0.385 0.000 2.192 157 E HA 0.209 4.570 4.350 0.019 0.000 0.196 157 E C -0.064 176.938 176.600 0.670 0.000 0.922 157 E CA -0.276 56.412 56.400 0.480 0.000 0.924 157 E CB 0.089 30.096 29.700 0.511 0.000 0.911 157 E HN 0.524 nan 8.360 nan 0.000 0.478 158 F N 3.109 123.356 119.950 0.495 0.000 2.661 158 F HA 0.097 4.635 4.527 0.019 0.000 0.356 158 F C 0.851 176.765 175.800 0.190 0.000 1.244 158 F CA 0.102 58.224 58.000 0.202 0.000 1.290 158 F CB 0.214 39.248 39.000 0.056 0.000 1.677 158 F HN -0.041 nan 8.300 nan 0.000 0.649 159 T N -1.331 113.246 114.554 0.038 0.000 3.228 159 T HA -0.110 4.251 4.350 0.019 0.000 0.261 159 T C 2.006 176.624 174.700 -0.136 0.000 1.171 159 T CA 0.176 62.300 62.100 0.040 0.000 1.056 159 T CB -0.239 68.697 68.868 0.113 0.000 0.938 159 T HN 0.416 nan 8.240 nan 0.000 0.539 160 K N 1.678 121.717 120.400 -0.602 0.000 2.209 160 K HA -0.082 4.250 4.320 0.019 0.000 0.204 160 K C 2.166 178.543 176.600 -0.372 0.000 1.048 160 K CA 1.039 56.947 56.287 -0.631 0.000 0.940 160 K CB -0.366 31.395 32.500 -1.231 0.000 0.729 160 K HN 0.600 nan 8.250 nan 0.000 0.451 161 I N -0.813 119.590 120.570 -0.279 0.000 2.567 161 I HA -0.257 3.925 4.170 0.019 0.000 0.257 161 I C 1.966 178.111 176.117 0.045 0.000 1.184 161 I CA 1.222 62.467 61.300 -0.091 0.000 1.451 161 I CB -1.796 36.255 38.000 0.084 0.000 1.089 161 I HN 0.104 nan 8.210 nan 0.000 0.441 162 Y N 2.332 122.643 120.300 0.018 0.000 2.145 162 Y HA -0.232 4.330 4.550 0.020 0.000 0.286 162 Y C 2.747 178.688 175.900 0.067 0.000 1.145 162 Y CA 2.328 60.497 58.100 0.115 0.000 1.148 162 Y CB -0.098 38.426 38.460 0.107 0.000 0.981 162 Y HN 0.205 nan 8.280 nan 0.000 0.507 163 E N 0.428 120.573 120.200 -0.092 0.000 2.204 163 E HA -0.197 4.165 4.350 0.019 0.000 0.194 163 E C 1.904 178.402 176.600 -0.170 0.000 0.989 163 E CA 1.336 57.632 56.400 -0.173 0.000 0.824 163 E CB -0.168 29.482 29.700 -0.084 0.000 0.756 163 E HN 0.637 nan 8.360 nan 0.000 0.477 164 M N -0.667 118.839 119.600 -0.156 0.000 2.492 164 M HA -0.005 4.487 4.480 0.019 0.000 0.262 164 M C 1.987 178.235 176.300 -0.086 0.000 1.090 164 M CA 0.920 56.130 55.300 -0.151 0.000 1.110 164 M CB 0.229 32.679 32.600 -0.250 0.000 1.407 164 M HN 0.063 nan 8.290 nan 0.000 0.470 165 A N 0.127 122.887 122.820 -0.099 0.000 2.063 165 A HA 0.073 4.404 4.320 0.019 0.000 0.211 165 A C 1.891 179.418 177.584 -0.096 0.000 1.177 165 A CA 0.175 52.163 52.037 -0.081 0.000 0.759 165 A CB -0.138 18.803 19.000 -0.099 0.000 0.857 165 A HN 0.264 nan 8.150 nan 0.000 0.468 166 I N 0.858 121.338 120.570 -0.149 0.000 2.118 166 I HA -0.190 3.992 4.170 0.019 0.000 0.241 166 I C -0.353 175.707 176.117 -0.095 0.000 1.070 166 I CA 1.744 62.966 61.300 -0.131 0.000 1.327 166 I CB -2.414 35.453 38.000 -0.222 0.000 1.034 166 I HN 0.144 nan 8.210 nan 0.000 0.405 167 P HA -0.198 nan 4.420 nan 0.000 0.215 167 P C 2.219 179.440 177.300 -0.132 0.000 1.163 167 P CA 1.663 64.682 63.100 -0.136 0.000 0.894 167 P CB -0.000 31.581 31.700 -0.197 0.000 0.791 168 I N -1.722 118.785 120.570 -0.105 0.000 2.928 168 I HA -0.056 4.125 4.170 0.019 0.000 0.266 168 I C 1.791 177.848 176.117 -0.099 0.000 1.234 168 I CA 0.541 61.793 61.300 -0.080 0.000 1.483 168 I CB -0.120 37.942 38.000 0.102 0.000 1.097 168 I HN -0.153 nan 8.210 nan 0.000 0.455 169 A N 0.104 122.884 122.820 -0.066 0.000 2.168 169 A HA -0.178 4.154 4.320 0.019 0.000 0.215 169 A C 2.274 179.863 177.584 0.008 0.000 1.152 169 A CA 1.126 53.160 52.037 -0.005 0.000 0.716 169 A CB -0.340 18.744 19.000 0.139 0.000 0.794 169 A HN 0.406 nan 8.150 nan 0.000 0.465 170 K N -0.795 119.570 120.400 -0.059 0.000 2.308 170 K HA 0.041 4.372 4.320 0.019 0.000 0.197 170 K C 1.550 178.054 176.600 -0.158 0.000 1.049 170 K CA 0.271 56.515 56.287 -0.072 0.000 0.991 170 K CB 0.051 32.511 32.500 -0.068 0.000 0.836 170 K HN 0.163 nan 8.250 nan 0.000 0.500 171 K N 0.811 121.029 120.400 -0.304 0.000 2.021 171 K HA 0.059 4.390 4.320 0.019 0.000 0.205 171 K C 0.829 177.013 176.600 -0.692 0.000 1.047 171 K CA 0.605 56.493 56.287 -0.665 0.000 0.943 171 K CB -0.103 31.727 32.500 -1.117 0.000 0.725 171 K HN 0.133 nan 8.250 nan 0.000 0.439 172 I N 3.793 124.093 120.570 -0.450 0.000 2.576 172 I HA -0.089 4.093 4.170 0.019 0.000 0.288 172 I C 0.555 176.696 176.117 0.040 0.000 1.126 172 I CA -0.265 60.985 61.300 -0.084 0.000 1.362 172 I CB -0.474 37.591 38.000 0.109 0.000 1.419 172 I HN 0.246 nan 8.210 nan 0.000 0.533 173 N N 5.017 123.767 118.700 0.083 0.000 2.381 173 N HA 0.059 4.810 4.740 0.019 0.000 0.254 173 N C 0.887 176.528 175.510 0.219 0.000 1.264 173 N CA -0.525 52.608 53.050 0.139 0.000 0.942 173 N CB 0.710 39.267 38.487 0.117 0.000 1.190 173 N HN 0.502 nan 8.380 nan 0.000 0.495 174 F N 0.697 120.708 119.950 0.101 0.000 2.234 174 F HA -0.075 4.463 4.527 0.019 0.000 0.299 174 F C 2.470 178.354 175.800 0.139 0.000 1.087 174 F CA 1.002 59.077 58.000 0.126 0.000 1.340 174 F CB -0.238 38.817 39.000 0.091 0.000 1.031 174 F HN 0.633 nan 8.300 nan 0.000 0.500 175 S N 0.618 116.211 115.700 -0.180 0.000 2.370 175 S HA -0.241 4.240 4.470 0.019 0.000 0.226 175 S C 2.071 176.580 174.600 -0.152 0.000 1.033 175 S CA 1.672 59.723 58.200 -0.250 0.000 1.011 175 S CB -0.323 62.830 63.200 -0.078 0.000 0.852 175 S HN 0.544 nan 8.310 nan 0.000 0.457 176 M N 0.678 120.267 119.600 -0.019 0.000 2.117 176 M HA -0.077 4.414 4.480 0.019 0.000 0.262 176 M C 2.466 178.801 176.300 0.058 0.000 1.065 176 M CA 1.489 56.809 55.300 0.032 0.000 1.114 176 M CB -0.556 32.125 32.600 0.136 0.000 1.361 176 M HN 0.513 nan 8.290 nan 0.000 0.408 177 A N 0.499 123.422 122.820 0.172 0.000 1.883 177 A HA -0.201 4.130 4.320 0.019 0.000 0.217 177 A C 2.093 179.857 177.584 0.301 0.000 1.186 177 A CA 1.820 54.115 52.037 0.431 0.000 0.624 177 A CB -0.570 18.802 19.000 0.620 0.000 0.822 177 A HN 0.419 nan 8.150 nan 0.000 0.444 178 K N -0.548 119.886 120.400 0.058 0.000 2.097 178 K HA -0.056 4.276 4.320 0.019 0.000 0.206 178 K C 2.294 178.834 176.600 -0.101 0.000 1.049 178 K CA 1.077 57.347 56.287 -0.028 0.000 0.933 178 K CB -0.285 32.088 32.500 -0.211 0.000 0.717 178 K HN 0.460 nan 8.250 nan 0.000 0.442 179 A N 0.745 123.487 122.820 -0.130 0.000 1.898 179 A HA -0.089 4.242 4.320 0.019 0.000 0.216 179 A C 2.290 179.730 177.584 -0.240 0.000 1.181 179 A CA 1.251 53.193 52.037 -0.157 0.000 0.620 179 A CB -0.352 18.565 19.000 -0.139 0.000 0.819 179 A HN 0.065 nan 8.150 nan 0.000 0.442 180 V N -1.990 117.723 119.914 -0.334 0.000 2.446 180 V HA -0.069 4.063 4.120 0.019 0.000 0.244 180 V C 1.884 177.509 176.094 -0.782 0.000 1.039 180 V CA 1.584 63.492 62.300 -0.653 0.000 1.045 180 V CB -0.747 30.518 31.823 -0.930 0.000 0.681 180 V HN 0.572 nan 8.190 nan 0.000 0.459 181 F N 0.104 119.859 119.950 -0.324 0.000 2.704 181 F HA 0.502 5.041 4.527 0.019 0.000 0.304 181 F C 1.758 177.292 175.800 -0.443 0.000 1.094 181 F CA 0.612 58.367 58.000 -0.408 0.000 1.275 181 F CB 0.184 38.768 39.000 -0.694 0.000 1.073 181 F HN 0.239 nan 8.300 nan 0.000 0.586 182 G N 1.098 109.766 108.800 -0.219 0.000 2.198 182 G HA2 -0.313 3.658 3.960 0.019 0.000 0.257 182 G HA3 -0.313 3.658 3.960 0.019 0.000 0.257 182 G C 0.131 174.998 174.900 -0.055 0.000 1.042 182 G CA -0.473 44.560 45.100 -0.112 0.000 0.791 182 G HN 0.292 nan 8.290 nan 0.000 0.502 183 F N 0.904 120.926 119.950 0.120 0.000 2.506 183 F HA 0.473 5.011 4.527 0.018 0.000 0.351 183 F C 1.507 177.352 175.800 0.076 0.000 1.136 183 F CA 0.622 58.678 58.000 0.093 0.000 1.298 183 F CB 0.880 39.981 39.000 0.168 0.000 1.145 183 F HN 0.277 nan 8.300 nan 0.000 0.593 184 T N -2.164 112.557 114.554 0.279 0.000 2.888 184 T HA 0.253 4.614 4.350 0.019 0.000 0.288 184 T C 0.603 175.401 174.700 0.164 0.000 1.063 184 T CA -0.930 61.276 62.100 0.177 0.000 1.010 184 T CB 1.614 70.540 68.868 0.096 0.000 1.214 184 T HN 0.493 nan 8.240 nan 0.000 0.533 185 E N 0.160 120.435 120.200 0.126 0.000 2.401 185 E HA -0.107 4.255 4.350 0.019 0.000 0.199 185 E C 1.555 178.163 176.600 0.014 0.000 1.023 185 E CA 0.861 57.308 56.400 0.078 0.000 0.859 185 E CB 0.002 29.739 29.700 0.061 0.000 0.780 185 E HN 0.507 nan 8.360 nan 0.000 0.523 186 Q N 0.046 119.852 119.800 0.010 0.000 2.360 186 Q HA 0.117 4.468 4.340 0.019 0.000 0.202 186 Q C 0.507 176.464 176.000 -0.072 0.000 0.915 186 Q CA 0.022 55.806 55.803 -0.031 0.000 0.943 186 Q CB 0.416 29.140 28.738 -0.023 0.000 1.064 186 Q HN 0.013 nan 8.270 nan 0.000 0.511 187 S N 1.940 117.601 115.700 -0.065 0.000 2.579 187 S HA 0.126 4.607 4.470 0.019 0.000 0.275 187 S C 0.367 174.831 174.600 -0.226 0.000 1.345 187 S CA -0.195 57.909 58.200 -0.161 0.000 1.031 187 S CB 0.641 63.753 63.200 -0.147 0.000 0.892 187 S HN 0.020 nan 8.310 nan 0.000 0.529 188 K N 2.233 122.438 120.400 -0.326 0.000 2.118 188 K HA 0.277 4.609 4.320 0.019 0.000 0.267 188 K C 1.441 177.862 176.600 -0.298 0.000 0.991 188 K CA -0.678 55.431 56.287 -0.297 0.000 0.916 188 K CB 0.227 32.528 32.500 -0.332 0.000 1.041 188 K HN 0.699 nan 8.250 nan 0.000 0.455 189 I N -1.325 119.113 120.570 -0.220 0.000 2.335 189 I HA -0.177 4.004 4.170 0.019 0.000 0.251 189 I C 1.635 177.678 176.117 -0.122 0.000 1.129 189 I CA 1.889 63.084 61.300 -0.176 0.000 1.402 189 I CB -0.559 37.355 38.000 -0.143 0.000 1.069 189 I HN 0.595 nan 8.210 nan 0.000 0.424 190 G N 1.064 109.784 108.800 -0.133 0.000 2.443 190 G HA2 -0.101 3.871 3.960 0.019 0.000 0.219 190 G HA3 -0.101 3.871 3.960 0.019 0.000 0.219 190 G C 1.646 176.543 174.900 -0.005 0.000 1.131 190 G CA 0.703 45.787 45.100 -0.027 0.000 0.775 190 G HN 0.358 nan 8.290 nan 0.000 0.547 191 M N -0.141 119.279 119.600 -0.301 0.000 2.132 191 M HA 0.092 4.584 4.480 0.019 0.000 0.263 191 M C 2.523 178.596 176.300 -0.379 0.000 1.065 191 M CA 1.152 56.149 55.300 -0.504 0.000 1.122 191 M CB -0.306 31.661 32.600 -1.054 0.000 1.365 191 M HN 0.180 nan 8.290 nan 0.000 0.411 192 I N -0.640 119.604 120.570 -0.543 0.000 2.394 192 I HA -0.276 3.905 4.170 0.019 0.000 0.251 192 I C 2.287 178.412 176.117 0.012 0.000 1.136 192 I CA 1.255 62.240 61.300 -0.524 0.000 1.425 192 I CB -0.276 37.548 38.000 -0.293 0.000 1.079 192 I HN 0.172 nan 8.210 nan 0.000 0.425 193 F N 0.652 120.599 119.950 -0.005 0.000 2.293 193 F HA -0.200 4.338 4.527 0.019 0.000 0.297 193 F C 2.208 178.127 175.800 0.198 0.000 1.089 193 F CA 0.935 58.999 58.000 0.107 0.000 1.377 193 F CB -0.193 38.872 39.000 0.109 0.000 1.051 193 F HN -0.017 nan 8.300 nan 0.000 0.511 194 F N 2.383 122.419 119.950 0.145 0.000 2.154 194 F HA -0.151 4.389 4.527 0.021 0.000 0.301 194 F C -1.003 174.832 175.800 0.059 0.000 1.087 194 F CA 1.455 59.552 58.000 0.161 0.000 1.274 194 F CB -1.691 37.550 39.000 0.402 0.000 1.009 194 F HN -0.053 nan 8.300 nan 0.000 0.485 195 P HA -0.238 nan 4.420 nan 0.000 0.217 195 P C 1.483 178.661 177.300 -0.203 0.000 1.148 195 P CA 2.278 65.318 63.100 -0.100 0.000 0.828 195 P CB -0.365 31.299 31.700 -0.060 0.000 0.783 196 A N -0.625 121.997 122.820 -0.330 0.000 1.933 196 A HA -0.172 4.159 4.320 0.019 0.000 0.218 196 A C 2.108 179.479 177.584 -0.356 0.000 1.175 196 A CA 1.339 53.163 52.037 -0.356 0.000 0.628 196 A CB -1.352 17.274 19.000 -0.624 0.000 0.814 196 A HN 0.058 nan 8.150 nan 0.000 0.444 197 I N -0.402 119.877 120.570 -0.485 0.000 2.252 197 I HA -0.216 3.966 4.170 0.019 0.000 0.245 197 I C 2.597 178.517 176.117 -0.328 0.000 1.102 197 I CA 1.886 63.002 61.300 -0.307 0.000 1.385 197 I CB -1.298 36.620 38.000 -0.137 0.000 1.064 197 I HN 0.558 nan 8.210 nan 0.000 0.414 198 Q N 0.751 120.167 119.800 -0.641 0.000 2.230 198 Q HA -0.079 4.272 4.340 0.019 0.000 0.202 198 Q C 2.259 178.238 176.000 -0.036 0.000 0.963 198 Q CA 0.994 56.548 55.803 -0.415 0.000 0.866 198 Q CB 0.152 28.307 28.738 -0.973 0.000 0.931 198 Q HN 0.455 nan 8.270 nan 0.000 0.452 199 I N 0.172 120.701 120.570 -0.068 0.000 2.406 199 I HA -0.153 4.028 4.170 0.019 0.000 0.249 199 I C 2.303 178.240 176.117 -0.300 0.000 1.122 199 I CA 0.642 61.958 61.300 0.027 0.000 1.431 199 I CB -0.297 37.766 38.000 0.105 0.000 1.087 199 I HN 0.256 nan 8.210 nan 0.000 0.424 200 A N 1.799 124.471 122.820 -0.247 0.000 1.903 200 A HA -0.190 4.142 4.320 0.019 0.000 0.219 200 A C -0.199 177.038 177.584 -0.580 0.000 1.191 200 A CA 2.044 53.904 52.037 -0.295 0.000 0.638 200 A CB -2.102 16.801 19.000 -0.161 0.000 0.823 200 A HN 0.279 nan 8.150 nan 0.000 0.451 201 P HA -0.091 nan 4.420 nan 0.000 0.231 201 P C 1.305 178.267 177.300 -0.563 0.000 1.158 201 P CA 1.624 64.314 63.100 -0.684 0.000 0.763 201 P CB -0.429 30.777 31.700 -0.824 0.000 0.805 202 T N -4.984 109.157 114.554 -0.688 0.000 3.072 202 T HA -0.047 4.315 4.350 0.019 0.000 0.266 202 T C 0.703 175.183 174.700 -0.366 0.000 1.127 202 T CA 0.679 62.513 62.100 -0.442 0.000 1.107 202 T CB -0.935 67.594 68.868 -0.564 0.000 0.910 202 T HN -0.032 nan 8.240 nan 0.000 0.513 203 F N -0.292 119.441 119.950 -0.362 0.000 2.684 203 F HA 0.527 5.066 4.527 0.019 0.000 0.298 203 F C 1.023 176.548 175.800 -0.458 0.000 1.120 203 F CA -2.553 55.004 58.000 -0.738 0.000 1.332 203 F CB -0.933 37.423 39.000 -1.072 0.000 0.986 203 F HN 0.086 nan 8.300 nan 0.000 0.524 204 F N 0.697 120.441 119.950 -0.342 0.000 2.259 204 F HA -0.004 4.534 4.527 0.019 0.000 0.298 204 F C 1.124 176.643 175.800 -0.468 0.000 1.088 204 F CA 1.047 58.700 58.000 -0.578 0.000 1.358 204 F CB 0.289 38.530 39.000 -1.265 0.000 1.040 204 F HN -0.039 nan 8.300 nan 0.000 0.505 205 E N -1.421 118.602 120.200 -0.295 0.000 2.416 205 E HA 0.279 4.640 4.350 0.019 0.000 0.273 205 E C 0.369 177.157 176.600 0.313 0.000 0.935 205 E CA -0.877 55.468 56.400 -0.091 0.000 0.784 205 E CB 1.508 30.993 29.700 -0.359 0.000 1.301 205 E HN -0.180 nan 8.360 nan 0.000 0.454 206 R N 0.753 121.421 120.500 0.281 0.000 2.153 206 R HA 0.057 4.408 4.340 0.019 0.000 0.218 206 R C 0.090 176.659 176.300 0.449 0.000 1.072 206 R CA 0.742 57.023 56.100 0.302 0.000 0.990 206 R CB -0.246 30.120 30.300 0.110 0.000 0.889 206 R HN 0.375 nan 8.270 nan 0.000 0.452 207 K N 1.662 122.302 120.400 0.400 0.000 2.336 207 K HA -0.018 4.313 4.320 0.019 0.000 0.262 207 K C 0.434 177.356 176.600 0.537 0.000 0.992 207 K CA 0.030 56.562 56.287 0.408 0.000 0.927 207 K CB 0.376 33.091 32.500 0.358 0.000 0.956 207 K HN 0.143 nan 8.250 nan 0.000 0.495 208 R N 0.229 120.852 120.500 0.206 0.000 2.582 208 R HA 0.258 4.609 4.340 0.019 0.000 0.271 208 R C -0.495 175.786 176.300 -0.032 0.000 1.078 208 R CA -0.783 55.378 56.100 0.102 0.000 1.127 208 R CB 0.687 30.830 30.300 -0.262 0.000 1.038 208 R HN 0.519 nan 8.270 nan 0.000 0.500 209 C N 3.489 122.637 119.300 -0.252 0.000 2.358 209 C HA 0.568 5.040 4.460 0.019 0.000 0.342 209 C C -0.258 174.468 174.990 -0.439 0.000 1.234 209 C CA -0.712 57.859 59.018 -0.745 0.000 1.969 209 C CB 0.398 27.686 27.740 -0.752 0.000 2.346 209 C HN 0.819 nan 8.230 nan 0.000 0.525 210 L N 6.340 127.318 121.223 -0.408 0.000 2.333 210 L HA 0.627 4.978 4.340 0.019 0.000 0.280 210 L C -0.922 175.773 176.870 -0.292 0.000 1.004 210 L CA -0.517 54.140 54.840 -0.305 0.000 0.820 210 L CB 1.347 43.239 42.059 -0.277 0.000 1.247 210 L HN 0.686 nan 8.230 nan 0.000 0.416 211 I N 6.492 126.835 120.570 -0.378 0.000 2.405 211 I HA 0.298 4.479 4.170 0.019 0.000 0.280 211 I C -2.283 173.635 176.117 -0.331 0.000 1.027 211 I CA -1.823 59.190 61.300 -0.477 0.000 1.161 211 I CB 1.566 39.006 38.000 -0.932 0.000 1.300 211 I HN 0.365 nan 8.210 nan 0.000 0.463 212 P HA 0.421 nan 4.420 nan 0.000 0.286 212 P C -0.586 176.694 177.300 -0.034 0.000 1.321 212 P CA -0.006 63.064 63.100 -0.050 0.000 0.790 212 P CB 1.316 32.992 31.700 -0.041 0.000 0.897 213 A N 2.859 125.721 122.820 0.070 0.000 2.515 213 A HA 0.817 5.148 4.320 0.019 0.000 0.299 213 A C -1.153 176.420 177.584 -0.017 0.000 1.179 213 A CA -0.613 51.441 52.037 0.028 0.000 0.656 213 A CB 0.731 19.788 19.000 0.095 0.000 1.306 213 A HN 0.437 nan 8.150 nan 0.000 0.459 214 A N -0.317 122.485 122.820 -0.031 0.000 2.287 214 A HA 0.563 4.895 4.320 0.019 0.000 0.273 214 A C 1.035 178.625 177.584 0.011 0.000 1.091 214 A CA -0.388 51.562 52.037 -0.145 0.000 0.817 214 A CB 0.051 18.997 19.000 -0.090 0.000 1.069 214 A HN 1.135 nan 8.150 nan 0.000 0.492 215 I N 0.918 121.404 120.570 -0.140 0.000 2.530 215 I HA -0.177 4.005 4.170 0.019 0.000 0.257 215 I C 1.791 177.981 176.117 0.123 0.000 1.179 215 I CA 1.950 63.226 61.300 -0.041 0.000 1.440 215 I CB -0.928 37.004 38.000 -0.113 0.000 1.087 215 I HN 0.867 nan 8.210 nan 0.000 0.440 216 D N -0.334 120.220 120.400 0.257 0.000 2.264 216 D HA -0.222 4.429 4.640 0.019 0.000 0.208 216 D C 1.511 177.909 176.300 0.163 0.000 0.966 216 D CA 0.792 54.984 54.000 0.321 0.000 0.864 216 D CB -0.387 40.654 40.800 0.400 0.000 0.933 216 D HN 0.314 nan 8.370 nan 0.000 0.499 217 Q N 0.232 120.129 119.800 0.162 0.000 2.403 217 Q HA 0.010 4.361 4.340 0.019 0.000 0.203 217 Q C 1.033 176.917 176.000 -0.194 0.000 0.932 217 Q CA 0.389 56.228 55.803 0.060 0.000 0.945 217 Q CB 0.156 29.011 28.738 0.195 0.000 1.045 217 Q HN 0.436 nan 8.270 nan 0.000 0.511 218 D N 0.825 121.241 120.400 0.027 0.000 2.144 218 D HA -0.113 4.539 4.640 0.019 0.000 0.199 218 D C -0.979 175.152 176.300 -0.280 0.000 0.984 218 D CA 0.848 54.866 54.000 0.029 0.000 0.834 218 D CB -0.330 40.635 40.800 0.276 0.000 0.955 218 D HN 0.112 nan 8.370 nan 0.000 0.465 219 P HA -0.201 nan 4.420 nan 0.000 0.218 219 P C 0.756 177.744 177.300 -0.519 0.000 1.152 219 P CA 1.309 64.014 63.100 -0.658 0.000 0.857 219 P CB -0.205 30.991 31.700 -0.839 0.000 0.787 220 Y N -2.594 117.461 120.300 -0.409 0.000 2.181 220 Y HA -0.186 4.375 4.550 0.019 0.000 0.288 220 Y C 2.469 178.300 175.900 -0.114 0.000 1.146 220 Y CA 1.052 58.963 58.100 -0.314 0.000 1.164 220 Y CB -1.157 36.755 38.460 -0.914 0.000 0.982 220 Y HN 0.088 nan 8.280 nan 0.000 0.515 221 W N 0.572 122.010 121.300 0.231 0.000 2.443 221 W HA -0.064 4.608 4.660 0.019 0.000 0.296 221 W C 2.417 178.988 176.519 0.086 0.000 1.202 221 W CA 0.588 58.023 57.345 0.151 0.000 1.312 221 W CB -0.309 29.239 29.460 0.148 0.000 1.120 221 W HN -0.091 nan 8.180 nan 0.000 0.536 222 R N 1.020 121.632 120.500 0.188 0.000 2.189 222 R HA -0.056 4.295 4.340 0.019 0.000 0.223 222 R C 1.811 178.122 176.300 0.017 0.000 1.092 222 R CA 1.108 57.242 56.100 0.056 0.000 0.989 222 R CB -0.888 29.372 30.300 -0.066 0.000 0.876 222 R HN 0.319 nan 8.270 nan 0.000 0.457 223 L N 0.711 121.961 121.223 0.045 0.000 2.179 223 L HA -0.061 4.291 4.340 0.019 0.000 0.208 223 L C 2.782 179.789 176.870 0.228 0.000 1.096 223 L CA 0.921 55.822 54.840 0.103 0.000 0.779 223 L CB -0.223 41.929 42.059 0.155 0.000 0.922 223 L HN 0.370 nan 8.230 nan 0.000 0.443 224 Q N 0.751 120.721 119.800 0.283 0.000 2.124 224 Q HA -0.224 4.128 4.340 0.019 0.000 0.202 224 Q C 2.067 178.227 176.000 0.267 0.000 0.977 224 Q CA 1.549 57.550 55.803 0.331 0.000 0.850 224 Q CB 0.024 28.962 28.738 0.334 0.000 0.901 224 Q HN 0.487 nan 8.270 nan 0.000 0.429 225 R N 0.248 120.854 120.500 0.176 0.000 2.189 225 R HA -0.063 4.288 4.340 0.019 0.000 0.218 225 R C 1.583 177.884 176.300 0.001 0.000 1.074 225 R CA 0.985 57.152 56.100 0.112 0.000 0.991 225 R CB 0.033 30.389 30.300 0.093 0.000 0.883 225 R HN 0.231 nan 8.270 nan 0.000 0.457 226 D N -0.084 120.238 120.400 -0.131 0.000 2.219 226 D HA -0.105 4.547 4.640 0.019 0.000 0.205 226 D C 0.812 176.734 176.300 -0.631 0.000 0.970 226 D CA 1.263 54.977 54.000 -0.478 0.000 0.851 226 D CB 0.131 40.453 40.800 -0.795 0.000 0.943 226 D HN 0.256 nan 8.370 nan 0.000 0.488 227 F N -0.834 119.186 119.950 0.116 0.000 2.798 227 F HA 0.391 4.930 4.527 0.019 0.000 0.328 227 F C 1.938 177.815 175.800 0.129 0.000 1.098 227 F CA -0.375 57.688 58.000 0.104 0.000 1.172 227 F CB 0.202 39.261 39.000 0.099 0.000 1.072 227 F HN -0.178 nan 8.300 nan 0.000 0.555 228 A N 0.805 123.810 122.820 0.308 0.000 1.892 228 A HA -0.229 4.103 4.320 0.019 0.000 0.218 228 A C 2.061 179.790 177.584 0.242 0.000 1.188 228 A CA 2.190 54.437 52.037 0.349 0.000 0.631 228 A CB -0.567 18.641 19.000 0.347 0.000 0.822 228 A HN 0.423 nan 8.150 nan 0.000 0.447 229 E N -0.106 120.183 120.200 0.150 0.000 2.106 229 E HA -0.126 4.235 4.350 0.019 0.000 0.192 229 E C 2.337 178.964 176.600 0.046 0.000 0.984 229 E CA 1.262 57.701 56.400 0.065 0.000 0.806 229 E CB -0.157 29.562 29.700 0.032 0.000 0.750 229 E HN 0.804 nan 8.360 nan 0.000 0.458 230 S N 0.566 116.317 115.700 0.086 0.000 2.447 230 S HA -0.074 4.407 4.470 0.019 0.000 0.233 230 S C 1.819 176.443 174.600 0.039 0.000 1.006 230 S CA 0.661 58.904 58.200 0.072 0.000 0.957 230 S CB -0.201 63.079 63.200 0.133 0.000 0.773 230 S HN 0.173 nan 8.310 nan 0.000 0.507 231 L N 0.724 121.977 121.223 0.050 0.000 2.592 231 L HA 0.366 4.717 4.340 0.019 0.000 0.227 231 L C 1.648 178.517 176.870 -0.002 0.000 1.127 231 L CA 0.322 55.154 54.840 -0.012 0.000 0.884 231 L CB -0.366 41.617 42.059 -0.126 0.000 1.065 231 L HN 0.573 nan 8.230 nan 0.000 0.457 232 G N -0.808 107.972 108.800 -0.033 0.000 2.142 232 G HA2 -0.278 3.693 3.960 0.019 0.000 0.225 232 G HA3 -0.278 3.693 3.960 0.019 0.000 0.225 232 G C -0.345 174.324 174.900 -0.386 0.000 1.015 232 G CA -0.407 44.569 45.100 -0.206 0.000 0.716 232 G HN 0.247 nan 8.290 nan 0.000 0.508 233 Y N -1.635 118.645 120.300 -0.032 0.000 2.634 233 Y HA 0.682 5.244 4.550 0.020 0.000 0.340 233 Y C 0.534 176.463 175.900 0.048 0.000 1.058 233 Y CA -1.502 56.644 58.100 0.076 0.000 1.081 233 Y CB 0.988 39.635 38.460 0.312 0.000 1.295 233 Y HN 0.125 nan 8.280 nan 0.000 0.487 234 Y N 1.373 121.878 120.300 0.341 0.000 2.397 234 Y HA 0.153 4.715 4.550 0.019 0.000 0.335 234 Y C 0.396 176.431 175.900 0.226 0.000 1.213 234 Y CA -0.658 57.575 58.100 0.223 0.000 1.391 234 Y CB 0.606 39.173 38.460 0.178 0.000 1.293 234 Y HN 0.282 nan 8.280 nan 0.000 0.557 235 K N 1.000 121.593 120.400 0.321 0.000 2.349 235 K HA 0.134 4.465 4.320 0.019 0.000 0.288 235 K C 0.025 176.724 176.600 0.165 0.000 1.058 235 K CA -0.463 55.959 56.287 0.225 0.000 0.953 235 K CB 0.693 33.289 32.500 0.160 0.000 0.997 235 K HN 0.547 nan 8.250 nan 0.000 0.477 236 T N 1.907 116.531 114.554 0.116 0.000 2.946 236 T HA 0.146 4.508 4.350 0.019 0.000 0.311 236 T C 0.044 174.717 174.700 -0.045 0.000 1.063 236 T CA -0.201 61.895 62.100 -0.006 0.000 1.139 236 T CB 0.188 68.999 68.868 -0.094 0.000 0.994 236 T HN 0.694 nan 8.240 nan 0.000 0.547 237 A N 3.025 125.770 122.820 -0.125 0.000 2.286 237 A HA 0.824 5.155 4.320 0.019 0.000 0.286 237 A C 0.084 177.541 177.584 -0.211 0.000 1.097 237 A CA -0.211 51.752 52.037 -0.125 0.000 0.821 237 A CB 0.632 19.540 19.000 -0.153 0.000 1.076 237 A HN 1.333 nan 8.150 nan 0.000 0.490 238 A N 0.425 123.132 122.820 -0.188 0.000 2.549 238 A HA 0.680 5.011 4.320 0.019 0.000 0.297 238 A C -1.337 176.006 177.584 -0.403 0.000 1.061 238 A CA -0.405 51.416 52.037 -0.359 0.000 0.690 238 A CB 1.021 19.780 19.000 -0.401 0.000 1.287 238 A HN 0.800 nan 8.150 nan 0.000 0.402 239 L N 2.315 123.295 121.223 -0.406 0.000 2.343 239 L HA 0.465 4.817 4.340 0.019 0.000 0.278 239 L C -0.992 175.783 176.870 -0.157 0.000 0.996 239 L CA -0.475 54.204 54.840 -0.269 0.000 0.831 239 L CB 1.683 43.635 42.059 -0.178 0.000 1.232 239 L HN 0.849 nan 8.230 nan 0.000 0.413 240 H N 0.751 119.830 119.070 0.015 0.000 2.488 240 H HA 0.420 4.988 4.556 0.019 0.000 0.322 240 H C 0.038 175.085 175.328 -0.468 0.000 1.078 240 H CA -0.498 55.424 56.048 -0.210 0.000 1.260 240 H CB 1.481 31.017 29.762 -0.377 0.000 1.425 240 H HN 0.562 nan 8.280 nan 0.000 0.471 241 S N 2.764 118.019 115.700 -0.742 0.000 2.687 241 S HA 0.416 4.897 4.470 0.019 0.000 0.283 241 S C 0.115 174.170 174.600 -0.909 0.000 1.170 241 S CA -1.125 56.269 58.200 -1.343 0.000 1.008 241 S CB 1.615 63.574 63.200 -2.069 0.000 1.026 241 S HN 0.553 nan 8.310 nan 0.000 0.541 242 K N -0.129 119.420 120.400 -1.419 0.000 2.273 242 K HA 0.360 4.692 4.320 0.019 0.000 0.240 242 K C -0.753 175.247 176.600 -1.000 0.000 1.056 242 K CA -0.205 55.251 56.287 -1.385 0.000 0.910 242 K CB 0.174 31.729 32.500 -1.575 0.000 1.196 242 K HN 0.584 nan 8.250 nan 0.000 0.509 243 F N 0.200 120.061 119.950 -0.149 0.000 2.425 243 F HA 0.233 4.772 4.527 0.021 0.000 0.331 243 F C 0.092 175.978 175.800 0.144 0.000 1.085 243 F CA -1.286 56.735 58.000 0.036 0.000 1.028 243 F CB 1.248 40.282 39.000 0.058 0.000 1.177 243 F HN -0.022 nan 8.300 nan 0.000 0.487 244 V N 4.541 124.617 119.914 0.270 0.000 2.455 244 V HA 0.174 4.305 4.120 0.019 0.000 0.273 244 V C -1.884 174.229 176.094 0.032 0.000 1.045 244 V CA -1.582 60.730 62.300 0.020 0.000 0.976 244 V CB 0.221 31.858 31.823 -0.311 0.000 0.993 244 V HN 0.484 nan 8.190 nan 0.000 0.475 245 P HA 0.199 nan 4.420 nan 0.000 0.274 245 P C -0.092 177.351 177.300 0.239 0.000 1.237 245 P CA -0.227 62.978 63.100 0.176 0.000 0.793 245 P CB 0.942 32.769 31.700 0.211 0.000 0.977 246 S N 1.101 116.863 115.700 0.105 0.000 2.624 246 S HA 0.160 4.641 4.470 0.019 0.000 0.263 246 S C 1.580 176.265 174.600 0.142 0.000 1.287 246 S CA -0.564 57.701 58.200 0.108 0.000 0.990 246 S CB -0.171 63.005 63.200 -0.041 0.000 0.950 246 S HN 0.353 nan 8.310 nan 0.000 0.561 247 L N 0.958 122.233 121.223 0.087 0.000 1.970 247 L HA -0.150 4.201 4.340 0.019 0.000 0.212 247 L C 3.169 179.937 176.870 -0.171 0.000 1.071 247 L CA 2.153 56.904 54.840 -0.147 0.000 0.751 247 L CB -1.211 40.759 42.059 -0.148 0.000 0.889 247 L HN 1.063 nan 8.230 nan 0.000 0.432 248 T N -4.315 110.139 114.554 -0.167 0.000 2.735 248 T HA -0.062 4.300 4.350 0.019 0.000 0.256 248 T C 1.245 175.886 174.700 -0.100 0.000 1.042 248 T CA 0.550 62.554 62.100 -0.160 0.000 1.147 248 T CB -0.280 68.437 68.868 -0.251 0.000 0.865 248 T HN 0.159 nan 8.240 nan 0.000 0.421 249 S N 1.030 116.678 115.700 -0.088 0.000 2.601 249 S HA 0.445 4.927 4.470 0.019 0.000 0.271 249 S C 0.981 175.559 174.600 -0.038 0.000 1.305 249 S CA -0.734 57.430 58.200 -0.059 0.000 1.022 249 S CB 0.639 63.802 63.200 -0.062 0.000 0.940 249 S HN 0.554 nan 8.310 nan 0.000 0.525 250 L N 2.209 123.413 121.223 -0.032 0.000 2.638 250 L HA 0.455 4.806 4.340 0.019 0.000 0.232 250 L C 0.641 177.491 176.870 -0.033 0.000 1.099 250 L CA -0.421 54.407 54.840 -0.020 0.000 0.883 250 L CB -0.130 41.917 42.059 -0.020 0.000 1.136 250 L HN 0.525 nan 8.230 nan 0.000 0.492 251 S N -0.318 115.354 115.700 -0.046 0.000 2.654 251 S HA 0.795 5.277 4.470 0.019 0.000 0.283 251 S C 0.665 175.221 174.600 -0.073 0.000 1.180 251 S CA 0.081 58.243 58.200 -0.064 0.000 1.021 251 S CB 1.436 64.605 63.200 -0.052 0.000 1.018 251 S HN 0.754 nan 8.310 nan 0.000 0.532 252 G N 1.765 110.506 108.800 -0.099 0.000 2.528 252 G HA2 -0.166 3.806 3.960 0.019 0.000 0.262 252 G HA3 -0.166 3.806 3.960 0.019 0.000 0.262 252 G C -0.449 174.345 174.900 -0.177 0.000 1.200 252 G CA 0.451 45.467 45.100 -0.139 0.000 0.951 252 G HN 1.497 nan 8.290 nan 0.000 0.566 253 K N -1.822 118.456 120.400 -0.204 0.000 2.466 253 K HA 0.718 5.049 4.320 0.019 0.000 0.277 253 K C -0.011 176.477 176.600 -0.188 0.000 1.039 253 K CA -0.998 55.170 56.287 -0.199 0.000 0.904 253 K CB 1.304 33.565 32.500 -0.398 0.000 1.506 253 K HN 0.803 nan 8.250 nan 0.000 0.441 254 M N 2.454 121.912 119.600 -0.237 0.000 2.307 254 M HA 0.088 4.580 4.480 0.019 0.000 0.346 254 M C -0.935 175.067 176.300 -0.496 0.000 1.552 254 M CA 0.551 55.595 55.300 -0.426 0.000 1.116 254 M CB 0.387 32.590 32.600 -0.661 0.000 1.889 254 M HN 0.745 nan 8.290 nan 0.000 0.460 255 S N 3.138 118.646 115.700 -0.321 0.000 2.549 255 S HA 0.698 5.180 4.470 0.019 0.000 0.280 255 S C 0.482 175.069 174.600 -0.022 0.000 1.109 255 S CA -0.205 57.944 58.200 -0.084 0.000 0.905 255 S CB 1.824 65.008 63.200 -0.027 0.000 1.081 255 S HN 0.802 nan 8.310 nan 0.000 0.477 256 A N 2.371 125.287 122.820 0.161 0.000 2.172 256 A HA 0.039 4.371 4.320 0.019 0.000 0.216 256 A C 2.108 179.786 177.584 0.157 0.000 1.154 256 A CA 1.684 53.860 52.037 0.231 0.000 0.701 256 A CB -1.042 18.139 19.000 0.301 0.000 0.789 256 A HN 1.265 nan 8.150 nan 0.000 0.465 257 S N -0.636 115.118 115.700 0.090 0.000 2.382 257 S HA -0.074 4.407 4.470 0.019 0.000 0.228 257 S C 0.786 175.418 174.600 0.053 0.000 1.027 257 S CA 1.272 59.511 58.200 0.064 0.000 0.991 257 S CB -0.149 63.076 63.200 0.042 0.000 0.823 257 S HN 0.349 nan 8.310 nan 0.000 0.469 258 K N 2.376 122.794 120.400 0.031 0.000 2.484 258 K HA 0.414 4.745 4.320 0.019 0.000 0.226 258 K C -2.136 174.485 176.600 0.036 0.000 1.031 258 K CA -2.441 53.857 56.287 0.018 0.000 1.026 258 K CB 1.760 34.241 32.500 -0.031 0.000 1.412 258 K HN 0.098 nan 8.250 nan 0.000 0.492 259 P HA -0.189 nan 4.420 nan 0.000 0.220 259 P C 0.703 178.111 177.300 0.181 0.000 1.148 259 P CA 1.039 64.300 63.100 0.270 0.000 0.803 259 P CB 0.536 32.425 31.700 0.314 0.000 0.782 260 E N 0.052 120.309 120.200 0.095 0.000 2.347 260 E HA -0.072 4.290 4.350 0.019 0.000 0.196 260 E C 0.977 177.573 176.600 -0.007 0.000 1.008 260 E CA 1.238 57.680 56.400 0.070 0.000 0.852 260 E CB -0.038 29.700 29.700 0.064 0.000 0.783 260 E HN 0.290 nan 8.360 nan 0.000 0.505 261 T N -2.614 111.908 114.554 -0.054 0.000 3.129 261 T HA 0.519 4.880 4.350 0.019 0.000 0.267 261 T C 0.085 174.748 174.700 -0.060 0.000 1.018 261 T CA -0.197 61.856 62.100 -0.078 0.000 0.903 261 T CB 0.987 69.778 68.868 -0.128 0.000 1.067 261 T HN 0.095 nan 8.240 nan 0.000 0.549 262 A N 1.746 124.490 122.820 -0.127 0.000 2.342 262 A HA 0.726 5.057 4.320 0.019 0.000 0.323 262 A C -0.378 177.035 177.584 -0.285 0.000 1.125 262 A CA -0.888 50.946 52.037 -0.338 0.000 0.785 262 A CB 0.737 19.367 19.000 -0.617 0.000 1.221 262 A HN 0.388 nan 8.150 nan 0.000 0.463 263 I N 3.169 123.569 120.570 -0.283 0.000 2.287 263 I HA 0.172 4.354 4.170 0.019 0.000 0.290 263 I C -0.655 175.382 176.117 -0.134 0.000 1.069 263 I CA -0.214 61.016 61.300 -0.118 0.000 1.237 263 I CB -0.770 37.199 38.000 -0.052 0.000 1.418 263 I HN 0.542 nan 8.210 nan 0.000 0.481 264 Y N 4.898 125.244 120.300 0.077 0.000 2.336 264 Y HA 0.132 4.694 4.550 0.020 0.000 0.331 264 Y C 1.602 177.565 175.900 0.106 0.000 1.211 264 Y CA -0.318 57.845 58.100 0.104 0.000 1.346 264 Y CB 0.898 39.420 38.460 0.103 0.000 1.271 264 Y HN 0.408 nan 8.280 nan 0.000 0.538 265 L N 0.884 122.259 121.223 0.254 0.000 2.450 265 L HA -0.155 4.197 4.340 0.019 0.000 0.224 265 L C 1.928 178.930 176.870 0.220 0.000 1.149 265 L CA 1.359 56.297 54.840 0.163 0.000 0.816 265 L CB -0.368 41.721 42.059 0.051 0.000 0.932 265 L HN 0.730 nan 8.230 nan 0.000 0.449 266 T N -2.052 112.646 114.554 0.240 0.000 3.069 266 T HA 0.033 4.395 4.350 0.019 0.000 0.252 266 T C 0.478 175.273 174.700 0.159 0.000 1.053 266 T CA -0.411 61.801 62.100 0.186 0.000 0.964 266 T CB -0.124 68.844 68.868 0.167 0.000 1.005 266 T HN 0.074 nan 8.240 nan 0.000 0.532 267 D N 2.749 123.266 120.400 0.195 0.000 2.455 267 D HA 0.144 4.795 4.640 0.019 0.000 0.241 267 D C 0.539 176.910 176.300 0.119 0.000 1.138 267 D CA 0.266 54.366 54.000 0.166 0.000 0.877 267 D CB 1.229 42.149 40.800 0.201 0.000 1.187 267 D HN 0.458 nan 8.370 nan 0.000 0.451 268 S N 2.465 118.223 115.700 0.095 0.000 2.614 268 S HA 0.264 4.745 4.470 0.019 0.000 0.265 268 S C -1.783 172.856 174.600 0.065 0.000 1.303 268 S CA -1.013 57.231 58.200 0.074 0.000 1.000 268 S CB 1.446 64.685 63.200 0.065 0.000 0.935 268 S HN 0.139 nan 8.310 nan 0.000 0.551 269 P HA -0.140 nan 4.420 nan 0.000 0.215 269 P C 1.454 178.775 177.300 0.035 0.000 1.153 269 P CA 1.287 64.409 63.100 0.038 0.000 0.853 269 P CB -0.071 31.652 31.700 0.039 0.000 0.788 270 E N -0.517 119.715 120.200 0.054 0.000 2.208 270 E HA -0.166 4.196 4.350 0.019 0.000 0.193 270 E C 1.248 177.887 176.600 0.066 0.000 0.988 270 E CA 1.032 57.473 56.400 0.068 0.000 0.828 270 E CB -1.161 28.584 29.700 0.076 0.000 0.763 270 E HN 0.274 nan 8.360 nan 0.000 0.478 271 D N 1.380 121.820 120.400 0.067 0.000 2.117 271 D HA -0.086 4.566 4.640 0.019 0.000 0.198 271 D C 2.230 178.564 176.300 0.058 0.000 0.982 271 D CA 0.981 55.028 54.000 0.079 0.000 0.828 271 D CB -0.041 40.820 40.800 0.101 0.000 0.967 271 D HN 0.063 nan 8.370 nan 0.000 0.464 272 V N 1.268 121.198 119.914 0.026 0.000 2.295 272 V HA -0.241 3.890 4.120 0.019 0.000 0.246 272 V C 2.324 178.334 176.094 -0.141 0.000 1.049 272 V CA 1.697 63.978 62.300 -0.033 0.000 1.024 272 V CB -0.493 31.299 31.823 -0.051 0.000 0.648 272 V HN 0.174 nan 8.190 nan 0.000 0.447 273 E N 0.061 120.164 120.200 -0.161 0.000 2.023 273 E HA -0.269 4.092 4.350 0.019 0.000 0.196 273 E C 2.338 178.832 176.600 -0.177 0.000 1.003 273 E CA 1.632 57.833 56.400 -0.333 0.000 0.809 273 E CB -0.219 29.463 29.700 -0.030 0.000 0.755 273 E HN 0.538 nan 8.360 nan 0.000 0.449 274 K N 0.756 121.193 120.400 0.063 0.000 2.063 274 K HA -0.176 4.155 4.320 0.019 0.000 0.208 274 K C 2.125 178.805 176.600 0.134 0.000 1.048 274 K CA 1.268 57.645 56.287 0.150 0.000 0.928 274 K CB -0.061 32.520 32.500 0.135 0.000 0.713 274 K HN -0.006 nan 8.250 nan 0.000 0.442 275 K N 0.315 120.765 120.400 0.083 0.000 2.097 275 K HA -0.096 4.235 4.320 0.019 0.000 0.205 275 K C 2.050 178.699 176.600 0.082 0.000 1.050 275 K CA 1.138 57.491 56.287 0.110 0.000 0.938 275 K CB 0.080 32.630 32.500 0.083 0.000 0.718 275 K HN -0.042 nan 8.250 nan 0.000 0.442 276 V N -0.371 119.507 119.914 -0.060 0.000 2.331 276 V HA -0.158 3.974 4.120 0.019 0.000 0.242 276 V C 1.813 177.924 176.094 0.029 0.000 1.034 276 V CA 1.326 63.545 62.300 -0.135 0.000 1.027 276 V CB -0.580 31.016 31.823 -0.378 0.000 0.667 276 V HN 0.429 nan 8.190 nan 0.000 0.457 277 W N 0.484 121.800 121.300 0.027 0.000 2.321 277 W HA -0.221 4.450 4.660 0.018 0.000 0.306 277 W C 2.608 179.134 176.519 0.010 0.000 1.217 277 W CA 1.301 58.653 57.345 0.012 0.000 1.257 277 W CB -0.147 29.316 29.460 0.005 0.000 1.145 277 W HN 0.126 nan 8.180 nan 0.000 0.509 278 K N -0.657 119.903 120.400 0.266 0.000 2.147 278 K HA -0.112 4.220 4.320 0.019 0.000 0.205 278 K C -0.060 176.465 176.600 -0.125 0.000 1.049 278 K CA 0.672 56.998 56.287 0.066 0.000 0.936 278 K CB -0.229 32.315 32.500 0.073 0.000 0.722 278 K HN -0.082 nan 8.250 nan 0.000 0.446 279 F N -0.480 119.507 119.950 0.062 0.000 2.492 279 F HA 0.089 4.626 4.527 0.017 0.000 0.327 279 F C 1.583 177.398 175.800 0.026 0.000 1.079 279 F CA -0.621 57.398 58.000 0.032 0.000 0.967 279 F CB 1.731 40.737 39.000 0.010 0.000 1.169 279 F HN -0.015 nan 8.300 nan 0.000 0.472 280 T N 0.118 114.786 114.554 0.189 0.000 2.759 280 T HA -0.042 4.320 4.350 0.019 0.000 0.269 280 T C 0.878 175.635 174.700 0.095 0.000 1.042 280 T CA 0.661 62.826 62.100 0.108 0.000 1.140 280 T CB -0.556 68.359 68.868 0.078 0.000 0.864 280 T HN 0.495 nan 8.240 nan 0.000 0.455 301 C N 1.281 120.616 119.300 0.058 0.000 2.446 301 C HA -0.051 4.420 4.460 0.019 0.000 0.277 301 C C 2.583 177.606 174.990 0.055 0.000 1.275 301 C CA 1.000 60.070 59.018 0.087 0.000 1.727 301 C CB -0.597 27.174 27.740 0.051 0.000 2.010 301 C HN 0.193 nan 8.230 nan 0.000 0.486 302 V N 1.108 120.991 119.914 -0.052 0.000 2.332 302 V HA -0.230 3.902 4.120 0.019 0.000 0.248 302 V C 2.421 178.260 176.094 -0.424 0.000 1.055 302 V CA 2.229 64.399 62.300 -0.217 0.000 1.038 302 V CB -0.855 30.788 31.823 -0.300 0.000 0.651 302 V HN 0.477 nan 8.190 nan 0.000 0.450 303 V N -0.925 118.806 119.914 -0.305 0.000 2.324 303 V HA -0.289 3.843 4.120 0.019 0.000 0.250 303 V C 2.098 178.038 176.094 -0.257 0.000 1.060 303 V CA 2.377 64.473 62.300 -0.340 0.000 1.042 303 V CB -0.752 30.974 31.823 -0.161 0.000 0.650 303 V HN 0.497 nan 8.190 nan 0.000 0.450 304 F N -0.845 119.086 119.950 -0.031 0.000 2.698 304 F HA 0.138 4.677 4.527 0.019 0.000 0.295 304 F C 2.276 178.116 175.800 0.066 0.000 1.124 304 F CA 0.450 58.490 58.000 0.066 0.000 1.426 304 F CB -0.080 39.005 39.000 0.141 0.000 1.120 304 F HN -0.081 nan 8.300 nan 0.000 0.583 305 K N -0.320 120.197 120.400 0.195 0.000 2.057 305 K HA -0.197 4.135 4.320 0.019 0.000 0.207 305 K C 1.802 178.574 176.600 0.287 0.000 1.049 305 K CA 1.445 57.851 56.287 0.198 0.000 0.931 305 K CB -0.497 32.122 32.500 0.198 0.000 0.714 305 K HN 0.285 nan 8.250 nan 0.000 0.440 306 W N 1.282 122.590 121.300 0.013 0.000 2.381 306 W HA -0.033 4.637 4.660 0.018 0.000 0.301 306 W C 2.057 178.661 176.519 0.141 0.000 1.205 306 W CA 0.474 57.857 57.345 0.065 0.000 1.285 306 W CB -1.024 28.519 29.460 0.138 0.000 1.133 306 W HN -0.005 nan 8.180 nan 0.000 0.521 307 L N -0.221 121.188 121.223 0.310 0.000 2.141 307 L HA -0.156 4.196 4.340 0.019 0.000 0.209 307 L C 2.424 179.363 176.870 0.114 0.000 1.094 307 L CA 1.553 56.503 54.840 0.182 0.000 0.763 307 L CB -0.758 41.320 42.059 0.032 0.000 0.908 307 L HN 0.010 nan 8.230 nan 0.000 0.437 308 E N 0.928 121.197 120.200 0.114 0.000 2.106 308 E HA -0.215 4.147 4.350 0.019 0.000 0.192 308 E C 2.118 178.698 176.600 -0.034 0.000 0.984 308 E CA 1.464 57.893 56.400 0.049 0.000 0.806 308 E CB 0.067 29.796 29.700 0.048 0.000 0.750 308 E HN 0.688 nan 8.360 nan 0.000 0.458 309 I N -3.617 116.894 120.570 -0.097 0.000 3.645 309 I HA 0.177 4.358 4.170 0.019 0.000 0.300 309 I C 1.397 177.334 176.117 -0.300 0.000 1.260 309 I CA 0.299 61.416 61.300 -0.305 0.000 1.365 309 I CB 0.326 37.922 38.000 -0.673 0.000 1.077 309 I HN -0.007 nan 8.210 nan 0.000 0.439 310 F N -0.331 119.312 119.950 -0.512 0.000 2.637 310 F HA 0.310 4.849 4.527 0.020 0.000 0.342 310 F C 1.156 176.513 175.800 -0.739 0.000 0.822 310 F CA -0.258 57.288 58.000 -0.758 0.000 1.046 310 F CB 0.197 38.469 39.000 -1.214 0.000 0.921 310 F HN -0.162 nan 8.300 nan 0.000 0.649 311 F N 0.784 120.562 119.950 -0.287 0.000 2.243 311 F HA 0.217 4.755 4.527 0.019 0.000 0.287 311 F C 0.824 176.462 175.800 -0.270 0.000 1.067 311 F CA 0.469 58.267 58.000 -0.338 0.000 1.304 311 F CB -0.519 38.349 39.000 -0.220 0.000 1.087 311 F HN -0.263 nan 8.300 nan 0.000 0.513 312 E N 1.286 121.490 120.200 0.008 0.000 2.052 312 E HA 0.040 4.402 4.350 0.019 0.000 0.283 312 E C 0.918 177.493 176.600 -0.043 0.000 1.071 312 E CA 0.175 56.585 56.400 0.016 0.000 0.851 312 E CB 0.304 30.078 29.700 0.123 0.000 1.066 312 E HN 0.055 nan 8.360 nan 0.000 0.396 313 E N 2.967 123.124 120.200 -0.071 0.000 2.427 313 E HA -0.078 4.284 4.350 0.019 0.000 0.196 313 E C -0.441 176.125 176.600 -0.056 0.000 1.028 313 E CA 0.356 56.693 56.400 -0.106 0.000 0.864 313 E CB 0.325 29.954 29.700 -0.118 0.000 0.813 313 E HN 0.550 nan 8.360 nan 0.000 0.514 314 D N 0.723 121.119 120.400 -0.008 0.000 2.313 314 D HA 0.009 4.661 4.640 0.019 0.000 0.239 314 D C -0.028 176.286 176.300 0.023 0.000 1.142 314 D CA -0.281 53.725 54.000 0.010 0.000 0.847 314 D CB 1.141 41.959 40.800 0.031 0.000 1.082 314 D HN -0.183 nan 8.370 nan 0.000 0.480 315 D N 2.939 123.343 120.400 0.007 0.000 2.117 315 D HA -0.113 4.539 4.640 0.019 0.000 0.198 315 D C 1.682 178.001 176.300 0.032 0.000 0.982 315 D CA 1.183 55.192 54.000 0.015 0.000 0.828 315 D CB 0.326 41.124 40.800 -0.002 0.000 0.967 315 D HN 0.467 nan 8.370 nan 0.000 0.464 316 K N 0.381 120.794 120.400 0.023 0.000 2.103 316 K HA -0.054 4.277 4.320 0.019 0.000 0.204 316 K C 2.023 178.645 176.600 0.036 0.000 1.052 316 K CA 0.669 56.967 56.287 0.019 0.000 0.945 316 K CB 0.068 32.570 32.500 0.005 0.000 0.722 316 K HN 0.011 nan 8.250 nan 0.000 0.443 317 K N 1.151 121.581 120.400 0.050 0.000 2.155 317 K HA -0.028 4.304 4.320 0.019 0.000 0.203 317 K C 2.110 178.784 176.600 0.122 0.000 1.052 317 K CA 0.394 56.721 56.287 0.066 0.000 0.948 317 K CB 0.099 32.641 32.500 0.069 0.000 0.728 317 K HN 0.066 nan 8.250 nan 0.000 0.448 318 L N 1.606 122.918 121.223 0.149 0.000 2.027 318 L HA -0.187 4.164 4.340 0.019 0.000 0.206 318 L C 2.150 179.169 176.870 0.248 0.000 1.074 318 L CA 1.869 56.845 54.840 0.228 0.000 0.745 318 L CB -0.605 41.555 42.059 0.168 0.000 0.898 318 L HN 0.190 nan 8.230 nan 0.000 0.433 319 K N -0.087 120.417 120.400 0.174 0.000 2.097 319 K HA -0.251 4.081 4.320 0.019 0.000 0.205 319 K C 1.958 178.707 176.600 0.249 0.000 1.050 319 K CA 1.607 58.024 56.287 0.217 0.000 0.938 319 K CB 0.010 32.586 32.500 0.127 0.000 0.718 319 K HN 0.379 nan 8.250 nan 0.000 0.442 320 E N 0.239 120.518 120.200 0.132 0.000 2.077 320 E HA -0.155 4.206 4.350 0.019 0.000 0.193 320 E C 1.913 178.583 176.600 0.116 0.000 0.989 320 E CA 1.027 57.473 56.400 0.076 0.000 0.800 320 E CB 0.225 29.939 29.700 0.024 0.000 0.746 320 E HN 0.233 nan 8.360 nan 0.000 0.452 321 R N -0.794 119.801 120.500 0.159 0.000 2.193 321 R HA -0.094 4.258 4.340 0.019 0.000 0.213 321 R C 2.145 178.486 176.300 0.069 0.000 1.055 321 R CA 0.777 56.986 56.100 0.181 0.000 0.995 321 R CB -0.232 30.227 30.300 0.266 0.000 0.893 321 R HN 0.309 nan 8.270 nan 0.000 0.459 322 Y N 0.463 120.670 120.300 -0.155 0.000 2.200 322 Y HA -0.226 4.335 4.550 0.019 0.000 0.290 322 Y C 1.675 177.382 175.900 -0.320 0.000 1.137 322 Y CA 1.262 59.022 58.100 -0.567 0.000 1.163 322 Y CB -0.365 37.901 38.460 -0.322 0.000 0.988 322 Y HN -0.085 nan 8.280 nan 0.000 0.518 323 Y N -0.216 119.919 120.300 -0.275 0.000 2.242 323 Y HA -0.111 4.451 4.550 0.019 0.000 0.291 323 Y C 2.662 178.420 175.900 -0.237 0.000 1.137 323 Y CA 1.485 59.417 58.100 -0.280 0.000 1.181 323 Y CB -0.881 37.514 38.460 -0.107 0.000 0.989 323 Y HN 0.229 nan 8.280 nan 0.000 0.527 324 A N -1.792 121.024 122.820 -0.007 0.000 2.067 324 A HA -0.176 4.156 4.320 0.019 0.000 0.219 324 A C 2.330 179.870 177.584 -0.074 0.000 1.158 324 A CA 1.455 53.477 52.037 -0.026 0.000 0.661 324 A CB -1.297 17.706 19.000 0.006 0.000 0.801 324 A HN 0.617 nan 8.150 nan 0.000 0.452 325 C N -0.910 118.293 119.300 -0.163 0.000 2.564 325 C HA 0.145 4.617 4.460 0.019 0.000 0.281 325 C C 2.537 177.395 174.990 -0.220 0.000 1.314 325 C CA 1.351 60.278 59.018 -0.152 0.000 1.706 325 C CB -0.797 26.829 27.740 -0.190 0.000 2.109 325 C HN 0.633 nan 8.230 nan 0.000 0.502 326 K N 0.588 120.745 120.400 -0.404 0.000 2.148 326 K HA -0.028 4.303 4.320 0.019 0.000 0.204 326 K C 1.599 178.046 176.600 -0.254 0.000 1.050 326 K CA 1.373 57.427 56.287 -0.389 0.000 0.942 326 K CB -0.222 31.887 32.500 -0.651 0.000 0.724 326 K HN 0.579 nan 8.250 nan 0.000 0.446 327 N N -0.342 118.227 118.700 -0.218 0.000 2.461 327 N HA -0.019 4.733 4.740 0.019 0.000 0.188 327 N C 0.550 176.010 175.510 -0.083 0.000 1.134 327 N CA 0.921 53.894 53.050 -0.127 0.000 0.878 327 N CB 0.776 39.212 38.487 -0.084 0.000 0.972 327 N HN 0.424 nan 8.380 nan 0.000 0.456 328 G N 1.601 110.351 108.800 -0.083 0.000 2.143 328 G HA2 -0.282 3.690 3.960 0.019 0.000 0.249 328 G HA3 -0.282 3.690 3.960 0.019 0.000 0.249 328 G C 0.699 175.580 174.900 -0.031 0.000 0.981 328 G CA 0.290 45.360 45.100 -0.050 0.000 0.665 328 G HN 0.414 nan 8.290 nan 0.000 0.528 329 E N -1.193 118.989 120.200 -0.031 0.000 2.208 329 E HA 0.125 4.486 4.350 0.019 0.000 0.193 329 E C 0.685 177.281 176.600 -0.007 0.000 0.988 329 E CA 0.413 56.802 56.400 -0.017 0.000 0.828 329 E CB 0.213 29.904 29.700 -0.015 0.000 0.763 329 E HN 0.324 nan 8.360 nan 0.000 0.478 330 L N 1.650 122.873 121.223 -0.000 0.000 2.341 330 L HA 0.206 4.557 4.340 0.019 0.000 0.278 330 L C 0.351 177.240 176.870 0.031 0.000 1.005 330 L CA -0.313 54.539 54.840 0.020 0.000 0.818 330 L CB 1.598 43.679 42.059 0.037 0.000 1.259 330 L HN 0.021 nan 8.230 nan 0.000 0.418 331 T N -1.659 112.916 114.554 0.034 0.000 2.900 331 T HA 0.049 4.411 4.350 0.019 0.000 0.307 331 T C 1.694 176.436 174.700 0.070 0.000 1.065 331 T CA -0.205 61.919 62.100 0.040 0.000 1.105 331 T CB 0.756 69.641 68.868 0.029 0.000 0.979 331 T HN 0.846 nan 8.240 nan 0.000 0.544 332 C N 1.356 120.699 119.300 0.071 0.000 2.422 332 C HA 0.113 4.585 4.460 0.019 0.000 0.279 332 C C 2.924 177.990 174.990 0.126 0.000 1.305 332 C CA 0.733 59.811 59.018 0.099 0.000 1.757 332 C CB -1.978 25.810 27.740 0.079 0.000 1.962 332 C HN 1.021 nan 8.230 nan 0.000 0.499 333 G N 0.531 109.399 108.800 0.113 0.000 2.442 333 G HA2 -0.143 3.829 3.960 0.019 0.000 0.219 333 G HA3 -0.143 3.829 3.960 0.019 0.000 0.219 333 G C 1.708 176.723 174.900 0.191 0.000 1.141 333 G CA 0.967 46.156 45.100 0.149 0.000 0.763 333 G HN 0.664 nan 8.290 nan 0.000 0.554 334 E N 0.062 120.343 120.200 0.136 0.000 2.072 334 E HA -0.080 4.281 4.350 0.019 0.000 0.191 334 E C 2.722 179.423 176.600 0.167 0.000 0.985 334 E CA 0.834 57.315 56.400 0.136 0.000 0.801 334 E CB -0.466 29.286 29.700 0.086 0.000 0.750 334 E HN 0.446 nan 8.360 nan 0.000 0.452 335 C N 1.107 120.504 119.300 0.162 0.000 2.446 335 C HA -0.060 4.412 4.460 0.019 0.000 0.277 335 C C 2.587 177.622 174.990 0.075 0.000 1.275 335 C CA 0.490 59.607 59.018 0.165 0.000 1.727 335 C CB -0.632 27.235 27.740 0.212 0.000 2.010 335 C HN 0.410 nan 8.230 nan 0.000 0.486 336 K N 0.597 121.045 120.400 0.080 0.000 2.097 336 K HA -0.146 4.185 4.320 0.019 0.000 0.205 336 K C 2.291 178.816 176.600 -0.126 0.000 1.050 336 K CA 1.126 57.394 56.287 -0.032 0.000 0.938 336 K CB -0.223 32.346 32.500 0.114 0.000 0.718 336 K HN 0.414 nan 8.250 nan 0.000 0.442 337 R N 0.091 120.670 120.500 0.131 0.000 2.092 337 R HA -0.181 4.171 4.340 0.019 0.000 0.231 337 R C 2.245 178.581 176.300 0.059 0.000 1.119 337 R CA 1.260 57.458 56.100 0.163 0.000 0.970 337 R CB -0.255 30.264 30.300 0.365 0.000 0.864 337 R HN 0.249 nan 8.270 nan 0.000 0.440 338 Y N 0.626 120.897 120.300 -0.049 0.000 2.242 338 Y HA -0.154 4.407 4.550 0.020 0.000 0.291 338 Y C 1.740 177.538 175.900 -0.169 0.000 1.137 338 Y CA 1.319 59.368 58.100 -0.084 0.000 1.181 338 Y CB -0.313 38.107 38.460 -0.066 0.000 0.989 338 Y HN 0.153 nan 8.280 nan 0.000 0.527 339 L N 0.366 121.339 121.223 -0.417 0.000 2.027 339 L HA -0.129 4.222 4.340 0.019 0.000 0.206 339 L C 2.232 178.798 176.870 -0.507 0.000 1.074 339 L CA 1.792 56.293 54.840 -0.565 0.000 0.745 339 L CB -0.891 40.891 42.059 -0.461 0.000 0.898 339 L HN 0.309 nan 8.230 nan 0.000 0.433 340 I N -0.334 119.988 120.570 -0.413 0.000 2.163 340 I HA -0.356 3.825 4.170 0.019 0.000 0.243 340 I C 2.603 178.557 176.117 -0.271 0.000 1.085 340 I CA 1.631 62.706 61.300 -0.376 0.000 1.347 340 I CB -0.548 37.165 38.000 -0.478 0.000 1.044 340 I HN 0.491 nan 8.210 nan 0.000 0.408 341 S N 0.804 116.376 115.700 -0.214 0.000 2.383 341 S HA -0.196 4.286 4.470 0.019 0.000 0.229 341 S C 1.915 176.426 174.600 -0.147 0.000 1.030 341 S CA 0.946 59.071 58.200 -0.125 0.000 1.002 341 S CB -0.402 62.769 63.200 -0.050 0.000 0.829 341 S HN 0.418 nan 8.310 nan 0.000 0.467 342 K N 0.955 121.188 120.400 -0.279 0.000 2.103 342 K HA 0.186 4.517 4.320 0.019 0.000 0.204 342 K C 2.143 178.614 176.600 -0.216 0.000 1.052 342 K CA 1.093 57.231 56.287 -0.248 0.000 0.945 342 K CB -0.381 31.889 32.500 -0.384 0.000 0.722 342 K HN 0.444 nan 8.250 nan 0.000 0.443 343 I N 1.432 121.724 120.570 -0.463 0.000 2.252 343 I HA -0.279 3.902 4.170 0.019 0.000 0.245 343 I C 2.414 178.558 176.117 0.044 0.000 1.102 343 I CA 1.350 62.461 61.300 -0.315 0.000 1.385 343 I CB -0.246 37.517 38.000 -0.395 0.000 1.064 343 I HN 0.200 nan 8.210 nan 0.000 0.414 344 Q N 0.470 120.254 119.800 -0.028 0.000 2.119 344 Q HA -0.205 4.147 4.340 0.019 0.000 0.201 344 Q C 2.098 178.136 176.000 0.063 0.000 0.972 344 Q CA 1.304 57.121 55.803 0.024 0.000 0.847 344 Q CB -0.018 28.712 28.738 -0.013 0.000 0.903 344 Q HN 0.503 nan 8.270 nan 0.000 0.433 345 E N 0.126 120.366 120.200 0.066 0.000 2.051 345 E HA -0.206 4.156 4.350 0.019 0.000 0.192 345 E C 1.639 178.327 176.600 0.146 0.000 0.991 345 E CA 1.203 57.655 56.400 0.087 0.000 0.799 345 E CB -0.159 29.584 29.700 0.073 0.000 0.748 345 E HN 0.300 nan 8.360 nan 0.000 0.449 346 F N 1.186 121.192 119.950 0.092 0.000 2.102 346 F HA -0.177 4.362 4.527 0.019 0.000 0.298 346 F C 1.901 177.813 175.800 0.187 0.000 1.105 346 F CA 1.268 59.356 58.000 0.148 0.000 1.239 346 F CB -0.037 39.108 39.000 0.242 0.000 0.991 346 F HN -0.077 nan 8.300 nan 0.000 0.474 347 L N 0.382 121.628 121.223 0.038 0.000 2.093 347 L HA -0.189 4.162 4.340 0.019 0.000 0.208 347 L C 2.563 179.414 176.870 -0.032 0.000 1.085 347 L CA 1.501 56.310 54.840 -0.050 0.000 0.755 347 L CB -0.719 41.412 42.059 0.120 0.000 0.904 347 L HN 0.180 nan 8.230 nan 0.000 0.435 348 K N 0.352 120.753 120.400 0.002 0.000 2.057 348 K HA -0.255 4.076 4.320 0.019 0.000 0.207 348 K C 2.067 178.652 176.600 -0.023 0.000 1.049 348 K CA 1.648 57.937 56.287 0.003 0.000 0.931 348 K CB 0.116 32.628 32.500 0.019 0.000 0.714 348 K HN 0.036 nan 8.250 nan 0.000 0.440 349 E N -0.135 120.043 120.200 -0.037 0.000 2.072 349 E HA -0.196 4.166 4.350 0.019 0.000 0.191 349 E C 1.811 178.359 176.600 -0.086 0.000 0.985 349 E CA 1.596 57.971 56.400 -0.042 0.000 0.801 349 E CB -0.193 29.506 29.700 -0.002 0.000 0.750 349 E HN 0.448 nan 8.360 nan 0.000 0.452 350 H N -0.074 118.820 119.070 -0.294 0.000 2.326 350 H HA 0.009 4.576 4.556 0.019 0.000 0.301 350 H C 1.935 177.167 175.328 -0.161 0.000 1.081 350 H CA 2.171 58.037 56.048 -0.302 0.000 1.334 350 H CB 0.086 29.492 29.762 -0.594 0.000 1.385 350 H HN 0.167 nan 8.280 nan 0.000 0.504 351 Q N -0.174 119.567 119.800 -0.099 0.000 2.224 351 Q HA -0.132 4.220 4.340 0.019 0.000 0.203 351 Q C 2.420 178.357 176.000 -0.104 0.000 0.970 351 Q CA 1.154 56.906 55.803 -0.085 0.000 0.865 351 Q CB 0.007 28.748 28.738 0.005 0.000 0.922 351 Q HN 0.416 nan 8.270 nan 0.000 0.445 352 R N 1.024 121.471 120.500 -0.089 0.000 2.073 352 R HA -0.117 4.234 4.340 0.019 0.000 0.234 352 R C 1.899 178.141 176.300 -0.097 0.000 1.134 352 R CA 1.370 57.429 56.100 -0.069 0.000 0.952 352 R CB 0.041 30.314 30.300 -0.044 0.000 0.850 352 R HN 0.142 nan 8.270 nan 0.000 0.433 353 R N -0.196 120.218 120.500 -0.143 0.000 2.189 353 R HA -0.048 4.303 4.340 0.019 0.000 0.218 353 R C 2.438 178.611 176.300 -0.211 0.000 1.074 353 R CA 0.891 56.895 56.100 -0.159 0.000 0.991 353 R CB -0.256 29.942 30.300 -0.169 0.000 0.883 353 R HN 0.244 nan 8.270 nan 0.000 0.457 354 R N 1.336 121.664 120.500 -0.286 0.000 2.115 354 R HA -0.107 4.245 4.340 0.019 0.000 0.230 354 R C 2.052 178.266 176.300 -0.143 0.000 1.111 354 R CA 1.346 57.283 56.100 -0.271 0.000 0.976 354 R CB 0.067 30.193 30.300 -0.290 0.000 0.870 354 R HN 0.038 nan 8.270 nan 0.000 0.445 355 K N 0.442 120.783 120.400 -0.098 0.000 2.103 355 K HA -0.092 4.240 4.320 0.019 0.000 0.204 355 K C 1.654 178.234 176.600 -0.034 0.000 1.052 355 K CA 1.156 57.414 56.287 -0.048 0.000 0.945 355 K CB 0.190 32.672 32.500 -0.030 0.000 0.722 355 K HN 0.051 nan 8.250 nan 0.000 0.443 356 K N -0.081 120.292 120.400 -0.044 0.000 2.288 356 K HA -0.034 4.297 4.320 0.019 0.000 0.201 356 K C 1.884 178.476 176.600 -0.014 0.000 1.048 356 K CA 0.823 57.097 56.287 -0.022 0.000 0.956 356 K CB 0.073 32.559 32.500 -0.023 0.000 0.746 356 K HN 0.138 nan 8.250 nan 0.000 0.461 357 A N 1.635 124.424 122.820 -0.051 0.000 2.015 357 A HA -0.164 4.167 4.320 0.019 0.000 0.219 357 A C 1.676 179.247 177.584 -0.022 0.000 1.163 357 A CA 1.137 53.142 52.037 -0.054 0.000 0.646 357 A CB -0.248 18.667 19.000 -0.141 0.000 0.806 357 A HN 0.297 nan 8.150 nan 0.000 0.448 358 E N 0.060 120.253 120.200 -0.012 0.000 2.209 358 E HA -0.210 4.152 4.350 0.019 0.000 0.196 358 E C 1.743 178.398 176.600 0.091 0.000 0.993 358 E CA 1.382 57.808 56.400 0.043 0.000 0.819 358 E CB -0.135 29.607 29.700 0.070 0.000 0.745 358 E HN 0.641 nan 8.360 nan 0.000 0.477 359 K N 0.249 120.693 120.400 0.073 0.000 2.243 359 K HA 0.033 4.364 4.320 0.019 0.000 0.201 359 K C 1.791 178.457 176.600 0.111 0.000 1.051 359 K CA 0.501 56.838 56.287 0.084 0.000 0.970 359 K CB 0.204 32.740 32.500 0.060 0.000 0.755 359 K HN 0.069 nan 8.250 nan 0.000 0.465 360 L N 0.720 122.026 121.223 0.137 0.000 2.591 360 L HA -0.017 4.334 4.340 0.019 0.000 0.228 360 L C 1.804 178.856 176.870 0.303 0.000 1.133 360 L CA -0.063 54.911 54.840 0.224 0.000 0.880 360 L CB -0.015 42.251 42.059 0.345 0.000 1.033 360 L HN -0.056 nan 8.230 nan 0.000 0.450 361 V N 0.264 120.305 119.914 0.212 0.000 2.255 361 V HA -0.339 3.792 4.120 0.019 0.000 0.247 361 V C 2.489 178.713 176.094 0.217 0.000 1.051 361 V CA 2.224 64.643 62.300 0.199 0.000 1.018 361 V CB -0.364 31.567 31.823 0.180 0.000 0.641 361 V HN 0.542 nan 8.190 nan 0.000 0.445 362 E N -0.012 120.333 120.200 0.242 0.000 2.118 362 E HA -0.303 4.059 4.350 0.019 0.000 0.195 362 E C 2.285 179.026 176.600 0.236 0.000 0.992 362 E CA 1.725 58.317 56.400 0.320 0.000 0.804 362 E CB -0.071 29.784 29.700 0.259 0.000 0.741 362 E HN 0.571 nan 8.360 nan 0.000 0.458 363 K N -0.494 119.988 120.400 0.136 0.000 2.001 363 K HA -0.124 4.208 4.320 0.019 0.000 0.208 363 K C 1.778 178.355 176.600 -0.039 0.000 1.048 363 K CA 1.424 57.714 56.287 0.005 0.000 0.932 363 K CB -0.165 32.261 32.500 -0.122 0.000 0.715 363 K HN 0.090 nan 8.250 nan 0.000 0.437 364 F N 1.167 121.150 119.950 0.055 0.000 2.365 364 F HA -0.042 4.496 4.527 0.020 0.000 0.300 364 F C 2.027 177.854 175.800 0.046 0.000 1.090 364 F CA 1.014 59.042 58.000 0.046 0.000 1.408 364 F CB 0.226 39.235 39.000 0.016 0.000 1.060 364 F HN -0.027 nan 8.300 nan 0.000 0.534 365 K N -1.974 118.475 120.400 0.082 0.000 2.335 365 K HA 0.099 4.431 4.320 0.019 0.000 0.195 365 K C 0.646 177.183 176.600 -0.105 0.000 1.058 365 K CA 0.860 57.035 56.287 -0.186 0.000 0.988 365 K CB 0.317 32.377 32.500 -0.732 0.000 0.880 365 K HN 0.306 nan 8.250 nan 0.000 0.513 366 Y N -1.059 119.447 120.300 0.343 0.000 3.087 366 Y HA 0.066 4.627 4.550 0.019 0.000 0.227 366 Y C 2.252 178.229 175.900 0.128 0.000 1.015 366 Y CA -0.123 58.096 58.100 0.200 0.000 1.399 366 Y CB 0.137 38.575 38.460 -0.036 0.000 1.483 366 Y HN -0.204 nan 8.280 nan 0.000 0.420 367 T N 0.654 115.352 114.554 0.239 0.000 2.942 367 T HA 0.070 4.431 4.350 0.019 0.000 0.265 367 T C 1.334 176.062 174.700 0.047 0.000 1.062 367 T CA 0.789 62.959 62.100 0.116 0.000 1.139 367 T CB -0.792 68.127 68.868 0.085 0.000 0.883 367 T HN 0.401 nan 8.240 nan 0.000 0.468 368 G N 1.187 109.994 108.800 0.012 0.000 2.720 368 G HA2 0.061 4.032 3.960 0.019 0.000 0.237 368 G HA3 0.061 4.032 3.960 0.019 0.000 0.237 368 G C 0.984 175.856 174.900 -0.047 0.000 1.239 368 G CA -0.423 44.638 45.100 -0.066 0.000 0.847 368 G HN 0.059 nan 8.290 nan 0.000 0.593 369 K N 0.313 120.671 120.400 -0.071 0.000 2.044 369 K HA -0.091 4.241 4.320 0.019 0.000 0.210 369 K C 2.380 178.931 176.600 -0.082 0.000 1.049 369 K CA 1.274 57.523 56.287 -0.062 0.000 0.927 369 K CB -0.346 32.116 32.500 -0.063 0.000 0.713 369 K HN 0.515 nan 8.250 nan 0.000 0.443 370 L N 0.157 121.312 121.223 -0.113 0.000 2.044 370 L HA -0.126 4.226 4.340 0.019 0.000 0.205 370 L C 2.450 179.150 176.870 -0.283 0.000 1.075 370 L CA 1.281 56.013 54.840 -0.180 0.000 0.747 370 L CB -0.423 41.511 42.059 -0.208 0.000 0.903 370 L HN 0.194 nan 8.230 nan 0.000 0.435 371 A N -0.613 122.094 122.820 -0.189 0.000 1.908 371 A HA -0.323 4.008 4.320 0.019 0.000 0.218 371 A C 2.092 179.619 177.584 -0.095 0.000 1.181 371 A CA 2.087 53.994 52.037 -0.217 0.000 0.627 371 A CB -0.578 18.556 19.000 0.223 0.000 0.818 371 A HN 0.517 nan 8.150 nan 0.000 0.445 372 Q N -0.188 119.615 119.800 0.005 0.000 2.079 372 Q HA -0.133 4.219 4.340 0.019 0.000 0.200 372 Q C 1.885 177.900 176.000 0.026 0.000 0.974 372 Q CA 1.971 57.819 55.803 0.075 0.000 0.840 372 Q CB -0.272 28.495 28.738 0.048 0.000 0.898 372 Q HN 0.766 nan 8.270 nan 0.000 0.430 373 E N -0.855 119.305 120.200 -0.067 0.000 2.058 373 E HA -0.202 4.160 4.350 0.019 0.000 0.194 373 E C 1.818 178.361 176.600 -0.094 0.000 0.997 373 E CA 1.415 57.774 56.400 -0.069 0.000 0.801 373 E CB -0.057 29.588 29.700 -0.091 0.000 0.746 373 E HN 0.391 nan 8.360 nan 0.000 0.450 374 M N -1.044 118.382 119.600 -0.291 0.000 2.200 374 M HA -0.121 4.370 4.480 0.019 0.000 0.265 374 M C 1.755 177.959 176.300 -0.160 0.000 1.066 374 M CA 1.217 56.288 55.300 -0.381 0.000 1.127 374 M CB -0.989 30.947 32.600 -1.106 0.000 1.379 374 M HN 0.256 nan 8.290 nan 0.000 0.420 375 W N 1.121 122.369 121.300 -0.086 0.000 2.595 375 W HA -0.076 4.595 4.660 0.018 0.000 0.257 375 W C 1.141 177.737 176.519 0.128 0.000 1.267 375 W CA 0.342 57.775 57.345 0.147 0.000 1.300 375 W CB -0.628 28.927 29.460 0.158 0.000 1.120 375 W HN 0.337 nan 8.180 nan 0.000 0.618 376 N N 0.859 119.712 118.700 0.255 0.000 2.523 376 N HA -0.083 4.669 4.740 0.019 0.000 0.208 376 N C 0.493 176.090 175.510 0.144 0.000 1.313 376 N CA 0.213 53.367 53.050 0.173 0.000 0.853 376 N CB -0.035 38.513 38.487 0.102 0.000 1.090 376 N HN 0.008 nan 8.380 nan 0.000 0.463 377 E N 0.109 120.417 120.200 0.180 0.000 2.451 377 E HA 0.149 4.511 4.350 0.019 0.000 0.194 377 E C -0.156 176.530 176.600 0.143 0.000 1.027 377 E CA -0.178 56.297 56.400 0.124 0.000 0.914 377 E CB 0.293 30.043 29.700 0.083 0.000 1.054 377 E HN 0.230 nan 8.360 nan 0.000 0.461 378 A N 1.678 124.620 122.820 0.204 0.000 2.316 378 A HA 0.409 4.741 4.320 0.019 0.000 0.311 378 A C 0.306 177.959 177.584 0.116 0.000 1.339 378 A CA -0.738 51.407 52.037 0.180 0.000 0.960 378 A CB -0.696 18.441 19.000 0.229 0.000 1.152 378 A HN 0.157 nan 8.150 nan 0.000 0.547 379 I N 1.550 122.171 120.570 0.086 0.000 3.017 379 I HA 0.112 4.294 4.170 0.019 0.000 0.310 379 I C -2.322 173.828 176.117 0.054 0.000 1.220 379 I CA -1.568 59.768 61.300 0.061 0.000 1.450 379 I CB -0.997 37.031 38.000 0.047 0.000 1.317 379 I HN 0.319 nan 8.210 nan 0.000 0.570 380 P HA 0.156 nan 4.420 nan 0.000 0.260 380 P C -0.877 176.441 177.300 0.031 0.000 1.207 380 P CA 0.304 63.426 63.100 0.036 0.000 0.780 380 P CB 0.245 31.962 31.700 0.029 0.000 0.789 381 E N 0.000 120.218 120.200 0.030 0.000 2.725 381 E HA 0.000 4.362 4.350 0.019 0.000 0.291 381 E CA 0.000 56.414 56.400 0.024 0.000 0.976 381 E CB 0.000 29.715 29.700 0.026 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440