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 3iie_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMKQLTIL GSTGSIGNST LSVVRANPEL FKVTALVAGR NVREMAQQCL DATA SEQUENCE EFSPRYAAMS DEHSAKSLRL LLAEQGSDTE VYSGETAACE LAALDDVDQV DATA SEQUENCE MAAIVGIAGL PSTLAAIRAG KQVLLANKES LITCGKLFMD EVKRSRAQLL DATA SEQUENCE PIDSEHNAIF QSLPERIQRQ LGYSSLNENG VSRIILTGSG GPFRETPLSQ DATA SEQUENCE FSDVTPDQAX XXXXXXXXRK ISVDSATMMN KGLEYIEARW LFNASAEQIE DATA SEQUENCE VVLHPQSVIH SMVRYHDGSI LAQMGTPDMR TPIAHAMAYP MRVSSGVAPL DATA SEQUENCE DFCKVGALTF TTPDYQRYPC LKLAIDACNA GQAATTALNA ANEISVMAFL DATA SEQUENCE DSKIRFTDIE VINRTVVEGL LLSEPTSVEE VLVIDRKARD VAAQVIAK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 -2 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 -2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 -1 N N 1.832 120.513 118.700 -0.032 0.000 2.515 -1 N HA 0.137 4.877 4.740 0.000 0.000 0.185 -1 N C 0.585 176.080 175.510 -0.025 0.000 1.109 -1 N CA 0.904 53.941 53.050 -0.023 0.000 0.903 -1 N CB 0.307 38.785 38.487 -0.016 0.000 0.969 -1 N HN 0.639 nan 8.380 nan 0.000 0.450 0 A N 0.516 123.313 122.820 -0.038 0.000 3.154 0 A HA 0.318 4.638 4.320 0.000 0.000 0.310 0 A C 0.517 178.061 177.584 -0.065 0.000 1.093 0 A CA -0.463 51.550 52.037 -0.040 0.000 1.006 0 A CB -0.115 18.863 19.000 -0.036 0.000 1.084 0 A HN 0.029 nan 8.150 nan 0.000 0.549 1 M N 0.966 120.528 119.600 -0.063 0.000 2.250 1 M HA 0.073 4.553 4.480 0.000 0.000 0.337 1 M C 0.189 176.463 176.300 -0.043 0.000 1.161 1 M CA 0.929 56.180 55.300 -0.083 0.000 1.088 1 M CB 0.475 33.051 32.600 -0.041 0.000 1.639 1 M HN 0.300 nan 8.290 nan 0.000 0.447 2 K N 3.107 123.481 120.400 -0.044 0.000 2.183 2 K HA 0.323 4.643 4.320 0.000 0.000 0.274 2 K C -0.699 175.976 176.600 0.125 0.000 1.009 2 K CA -0.424 55.903 56.287 0.067 0.000 0.888 2 K CB 1.359 33.955 32.500 0.160 0.000 1.078 2 K HN 0.601 nan 8.250 nan 0.000 0.459 3 Q N 2.222 122.080 119.800 0.097 0.000 2.230 3 Q HA 0.423 4.763 4.340 0.000 0.000 0.253 3 Q C -1.025 175.027 176.000 0.086 0.000 0.919 3 Q CA -0.821 55.037 55.803 0.090 0.000 0.908 3 Q CB 1.402 30.179 28.738 0.065 0.000 1.245 3 Q HN 0.226 nan 8.270 nan 0.000 0.437 4 L N 1.016 122.282 121.223 0.072 0.000 2.381 4 L HA 0.471 4.811 4.340 0.000 0.000 0.268 4 L C -0.683 176.201 176.870 0.024 0.000 0.997 4 L CA -0.110 54.752 54.840 0.038 0.000 0.818 4 L CB 2.597 44.661 42.059 0.008 0.000 1.310 4 L HN 0.537 nan 8.230 nan 0.000 0.416 5 T N 4.482 119.043 114.554 0.013 0.000 2.779 5 T HA 0.630 4.980 4.350 0.000 0.000 0.280 5 T C -0.286 174.404 174.700 -0.018 0.000 0.987 5 T CA -0.151 61.955 62.100 0.010 0.000 0.966 5 T CB 0.538 69.416 68.868 0.017 0.000 0.933 5 T HN 0.263 nan 8.240 nan 0.000 0.442 6 I N 4.497 125.051 120.570 -0.027 0.000 2.330 6 I HA 0.354 4.524 4.170 0.000 0.000 0.289 6 I C -0.424 175.678 176.117 -0.025 0.000 1.001 6 I CA -0.661 60.612 61.300 -0.045 0.000 1.193 6 I CB 1.059 39.011 38.000 -0.081 0.000 1.345 6 I HN 0.341 nan 8.210 nan 0.000 0.461 7 L N 6.600 127.809 121.223 -0.023 0.000 2.255 7 L HA 0.560 4.900 4.340 0.000 0.000 0.289 7 L C 0.794 177.655 176.870 -0.014 0.000 1.046 7 L CA -0.324 54.509 54.840 -0.012 0.000 0.816 7 L CB 1.072 43.126 42.059 -0.008 0.000 1.197 7 L HN 0.959 nan 8.230 nan 0.000 0.427 8 G N 1.566 110.360 108.800 -0.009 0.000 2.392 8 G HA2 -0.250 3.711 3.960 0.000 0.000 0.215 8 G HA3 -0.250 3.711 3.960 0.000 0.000 0.215 8 G C 0.724 175.614 174.900 -0.016 0.000 1.097 8 G CA 0.207 45.301 45.100 -0.009 0.000 0.840 8 G HN 0.741 nan 8.290 nan 0.000 0.492 9 S N -1.036 114.655 115.700 -0.014 0.000 2.453 9 S HA -0.050 4.420 4.470 0.000 0.000 0.231 9 S C 2.171 176.760 174.600 -0.018 0.000 1.005 9 S CA 2.074 60.258 58.200 -0.027 0.000 0.949 9 S CB -0.268 62.918 63.200 -0.023 0.000 0.774 9 S HN 1.549 nan 8.310 nan 0.000 0.510 10 T N -1.586 112.965 114.554 -0.004 0.000 3.144 10 T HA 0.460 4.810 4.350 0.000 0.000 0.249 10 T C 0.971 175.670 174.700 -0.001 0.000 1.089 10 T CA 0.042 62.144 62.100 0.003 0.000 0.989 10 T CB -0.087 68.788 68.868 0.012 0.000 0.992 10 T HN 0.419 nan 8.240 nan 0.000 0.540 11 G N 1.377 110.172 108.800 -0.008 0.000 2.535 11 G HA2 0.381 4.341 3.960 0.000 0.000 0.282 11 G HA3 0.381 4.341 3.960 0.000 0.000 0.282 11 G C 1.156 176.048 174.900 -0.013 0.000 1.350 11 G CA 0.018 45.113 45.100 -0.009 0.000 1.039 11 G HN 0.331 nan 8.290 nan 0.000 0.509 12 S N -0.973 114.718 115.700 -0.014 0.000 2.362 12 S HA -0.098 4.372 4.470 0.000 0.000 0.221 12 S C 2.325 176.909 174.600 -0.026 0.000 1.032 12 S CA 1.161 59.352 58.200 -0.016 0.000 0.973 12 S CB -0.376 62.815 63.200 -0.015 0.000 0.849 12 S HN 0.259 nan 8.310 nan 0.000 0.465 13 I N 3.508 124.060 120.570 -0.030 0.000 2.145 13 I HA -0.084 4.086 4.170 0.000 0.000 0.244 13 I C 2.839 178.923 176.117 -0.054 0.000 1.075 13 I CA 1.434 62.709 61.300 -0.041 0.000 1.332 13 I CB -1.364 36.613 38.000 -0.039 0.000 1.033 13 I HN 0.481 nan 8.210 nan 0.000 0.410 14 G N 0.382 109.151 108.800 -0.051 0.000 2.446 14 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 14 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 14 G C 1.589 176.441 174.900 -0.078 0.000 1.168 14 G CA 1.002 46.062 45.100 -0.068 0.000 0.771 14 G HN 0.391 nan 8.290 nan 0.000 0.551 15 N N 0.648 119.319 118.700 -0.048 0.000 2.188 15 N HA -0.070 4.670 4.740 0.000 0.000 0.184 15 N C 2.462 177.948 175.510 -0.040 0.000 1.018 15 N CA 1.195 54.225 53.050 -0.033 0.000 0.858 15 N CB -0.202 38.284 38.487 -0.002 0.000 0.989 15 N HN 0.209 nan 8.380 nan 0.000 0.426 16 S N 0.154 115.827 115.700 -0.045 0.000 2.402 16 S HA -0.047 4.423 4.470 0.000 0.000 0.229 16 S C 1.972 176.525 174.600 -0.078 0.000 1.021 16 S CA 1.001 59.174 58.200 -0.045 0.000 0.974 16 S CB -0.192 62.984 63.200 -0.040 0.000 0.800 16 S HN 0.400 nan 8.310 nan 0.000 0.484 17 T N 2.785 117.272 114.554 -0.111 0.000 2.746 17 T HA 0.017 4.368 4.350 0.000 0.000 0.267 17 T C 1.695 176.266 174.700 -0.215 0.000 1.039 17 T CA 0.945 62.944 62.100 -0.169 0.000 1.142 17 T CB -0.352 68.412 68.868 -0.173 0.000 0.866 17 T HN 0.272 nan 8.240 nan 0.000 0.444 18 L N 0.814 121.903 121.223 -0.223 0.000 2.141 18 L HA -0.070 4.270 4.340 0.000 0.000 0.209 18 L C 2.864 179.687 176.870 -0.079 0.000 1.094 18 L CA 0.864 55.499 54.840 -0.341 0.000 0.763 18 L CB -0.547 41.270 42.059 -0.403 0.000 0.908 18 L HN 0.291 nan 8.230 nan 0.000 0.437 19 S N -0.227 115.465 115.700 -0.013 0.000 2.370 19 S HA -0.164 4.307 4.470 0.000 0.000 0.226 19 S C 1.961 176.583 174.600 0.037 0.000 1.033 19 S CA 1.502 59.731 58.200 0.048 0.000 1.011 19 S CB -0.134 63.081 63.200 0.024 0.000 0.852 19 S HN 0.200 nan 8.310 nan 0.000 0.457 20 V N 1.474 121.367 119.914 -0.034 0.000 2.358 20 V HA -0.107 4.013 4.120 0.000 0.000 0.246 20 V C 2.495 178.585 176.094 -0.007 0.000 1.047 20 V CA 1.665 63.936 62.300 -0.048 0.000 1.035 20 V CB -0.722 31.003 31.823 -0.163 0.000 0.658 20 V HN 0.428 nan 8.190 nan 0.000 0.452 21 V N 0.177 120.055 119.914 -0.060 0.000 2.287 21 V HA -0.304 3.816 4.120 0.000 0.000 0.248 21 V C 2.571 178.825 176.094 0.266 0.000 1.053 21 V CA 2.533 64.897 62.300 0.106 0.000 1.027 21 V CB -0.808 30.988 31.823 -0.045 0.000 0.646 21 V HN 0.505 nan 8.190 nan 0.000 0.447 22 R N 0.199 120.874 120.500 0.292 0.000 2.120 22 R HA -0.128 4.212 4.340 0.000 0.000 0.234 22 R C 2.083 178.487 176.300 0.174 0.000 1.123 22 R CA 1.531 57.808 56.100 0.294 0.000 0.975 22 R CB -0.309 30.166 30.300 0.291 0.000 0.866 22 R HN 0.509 nan 8.270 nan 0.000 0.446 23 A N 0.085 122.996 122.820 0.151 0.000 2.123 23 A HA 0.036 4.356 4.320 0.000 0.000 0.214 23 A C 0.501 178.172 177.584 0.144 0.000 1.152 23 A CA 0.583 52.694 52.037 0.123 0.000 0.728 23 A CB 0.182 19.244 19.000 0.102 0.000 0.814 23 A HN 0.331 nan 8.150 nan 0.000 0.464 24 N N -0.135 118.690 118.700 0.208 0.000 2.679 24 N HA 0.141 4.881 4.740 0.000 0.000 0.302 24 N C -2.417 173.202 175.510 0.182 0.000 1.941 24 N CA -0.829 52.343 53.050 0.203 0.000 0.875 24 N CB 1.075 39.761 38.487 0.332 0.000 1.278 24 N HN 0.251 nan 8.380 nan 0.000 0.490 25 P HA -0.076 nan 4.420 nan 0.000 0.225 25 P C 0.664 178.004 177.300 0.066 0.000 1.148 25 P CA 1.089 64.269 63.100 0.133 0.000 0.779 25 P CB 0.499 32.259 31.700 0.101 0.000 0.780 26 E N -0.600 119.611 120.200 0.018 0.000 2.481 26 E HA 0.079 4.429 4.350 0.000 0.000 0.195 26 E C 1.812 178.347 176.600 -0.108 0.000 1.047 26 E CA 0.376 56.758 56.400 -0.029 0.000 0.867 26 E CB -0.030 29.653 29.700 -0.028 0.000 0.858 26 E HN 0.380 nan 8.360 nan 0.000 0.513 27 L N -0.709 120.391 121.223 -0.205 0.000 2.425 27 L HA 0.192 4.532 4.340 0.000 0.000 0.215 27 L C 0.206 176.665 176.870 -0.684 0.000 1.065 27 L CA 0.242 54.762 54.840 -0.533 0.000 0.842 27 L CB 0.326 41.894 42.059 -0.818 0.000 1.033 27 L HN -0.053 nan 8.230 nan 0.000 0.474 28 F N 0.254 120.223 119.950 0.032 0.000 2.520 28 F HA 0.545 5.072 4.527 0.000 0.000 0.322 28 F C -0.035 175.789 175.800 0.041 0.000 1.103 28 F CA -1.001 57.015 58.000 0.027 0.000 0.926 28 F CB 1.618 40.626 39.000 0.015 0.000 1.154 28 F HN -0.316 nan 8.300 nan 0.000 0.453 29 K N 1.851 122.375 120.400 0.206 0.000 2.345 29 K HA 0.681 5.001 4.320 0.000 0.000 0.255 29 K C -1.705 174.966 176.600 0.117 0.000 0.934 29 K CA -0.541 55.834 56.287 0.146 0.000 0.801 29 K CB 1.711 34.266 32.500 0.092 0.000 1.137 29 K HN 0.444 nan 8.250 nan 0.000 0.424 30 V N 5.025 124.999 119.914 0.101 0.000 2.427 30 V HA 0.124 4.244 4.120 0.000 0.000 0.268 30 V C 0.620 176.750 176.094 0.060 0.000 1.046 30 V CA 0.038 62.365 62.300 0.046 0.000 0.970 30 V CB 0.839 32.660 31.823 -0.003 0.000 1.001 30 V HN 1.027 nan 8.190 nan 0.000 0.476 31 T N 3.250 117.836 114.554 0.055 0.000 3.033 31 T HA 0.362 4.713 4.350 0.000 0.000 0.248 31 T C 0.566 175.320 174.700 0.089 0.000 1.040 31 T CA 0.930 63.064 62.100 0.057 0.000 1.133 31 T CB 0.453 69.366 68.868 0.076 0.000 0.895 31 T HN 0.789 nan 8.240 nan 0.000 0.465 32 A N 0.924 123.806 122.820 0.103 0.000 2.455 32 A HA 0.751 5.072 4.320 0.000 0.000 0.300 32 A C -1.608 176.021 177.584 0.075 0.000 1.040 32 A CA -0.685 51.437 52.037 0.140 0.000 0.697 32 A CB 1.089 20.201 19.000 0.187 0.000 1.265 32 A HN 0.305 nan 8.150 nan 0.000 0.407 33 L N 2.113 123.385 121.223 0.082 0.000 2.322 33 L HA 0.687 5.027 4.340 0.000 0.000 0.281 33 L C -0.793 176.111 176.870 0.057 0.000 1.014 33 L CA -1.024 53.843 54.840 0.045 0.000 0.815 33 L CB 1.958 44.039 42.059 0.036 0.000 1.247 33 L HN 0.432 nan 8.230 nan 0.000 0.421 34 V N 2.221 122.155 119.914 0.032 0.000 2.448 34 V HA 0.878 4.999 4.120 0.000 0.000 0.295 34 V C 0.085 176.191 176.094 0.021 0.000 1.025 34 V CA -0.270 62.049 62.300 0.032 0.000 0.859 34 V CB 1.377 33.212 31.823 0.020 0.000 0.988 34 V HN 0.956 nan 8.190 nan 0.000 0.431 35 A N 3.354 126.190 122.820 0.027 0.000 2.548 35 A HA 0.999 5.319 4.320 0.000 0.000 0.282 35 A C 0.579 178.178 177.584 0.025 0.000 1.288 35 A CA 0.112 52.162 52.037 0.021 0.000 0.748 35 A CB 1.124 20.137 19.000 0.022 0.000 1.339 35 A HN 0.884 nan 8.150 nan 0.000 0.475 36 G N -0.931 107.883 108.800 0.023 0.000 2.766 36 G HA2 0.325 4.285 3.960 0.000 0.000 0.206 36 G HA3 0.325 4.285 3.960 0.000 0.000 0.206 36 G C 0.937 175.856 174.900 0.033 0.000 2.072 36 G CA 0.561 45.677 45.100 0.027 0.000 0.798 36 G HN 0.627 nan 8.290 nan 0.000 0.703 37 R N -0.167 120.353 120.500 0.034 0.000 2.282 37 R HA 0.201 4.542 4.340 0.000 0.000 0.195 37 R C 0.553 176.876 176.300 0.037 0.000 0.909 37 R CA -0.279 55.848 56.100 0.044 0.000 1.039 37 R CB 0.123 30.452 30.300 0.049 0.000 1.015 37 R HN 0.191 nan 8.270 nan 0.000 0.513 38 N N 1.539 120.256 118.700 0.028 0.000 2.670 38 N HA -0.049 4.692 4.740 0.000 0.000 0.296 38 N C 0.732 176.254 175.510 0.019 0.000 1.216 38 N CA 0.097 53.161 53.050 0.023 0.000 1.123 38 N CB 0.784 39.283 38.487 0.021 0.000 1.459 38 N HN 0.024 nan 8.380 nan 0.000 0.509 39 V N 3.161 123.083 119.914 0.013 0.000 2.343 39 V HA -0.265 3.855 4.120 0.000 0.000 0.247 39 V C 2.276 178.372 176.094 0.004 0.000 1.051 39 V CA 1.602 63.902 62.300 -0.001 0.000 1.036 39 V CB -0.206 31.601 31.823 -0.026 0.000 0.654 39 V HN 0.611 nan 8.190 nan 0.000 0.451 40 R N -0.040 120.465 120.500 0.008 0.000 2.070 40 R HA -0.164 4.176 4.340 0.000 0.000 0.233 40 R C 2.266 178.576 176.300 0.018 0.000 1.137 40 R CA 1.582 57.688 56.100 0.011 0.000 0.945 40 R CB -0.573 29.734 30.300 0.012 0.000 0.845 40 R HN 0.481 nan 8.270 nan 0.000 0.430 41 E N 0.939 121.152 120.200 0.021 0.000 2.051 41 E HA -0.196 4.154 4.350 0.000 0.000 0.192 41 E C 1.972 178.595 176.600 0.037 0.000 0.991 41 E CA 1.256 57.674 56.400 0.029 0.000 0.799 41 E CB -0.077 29.639 29.700 0.026 0.000 0.748 41 E HN 0.091 nan 8.360 nan 0.000 0.449 42 M N 0.961 120.580 119.600 0.032 0.000 2.108 42 M HA -0.212 4.268 4.480 0.000 0.000 0.257 42 M C 2.004 178.332 176.300 0.046 0.000 1.071 42 M CA 2.013 57.337 55.300 0.039 0.000 1.093 42 M CB -0.521 32.098 32.600 0.032 0.000 1.345 42 M HN 0.084 nan 8.290 nan 0.000 0.403 43 A N -0.085 122.754 122.820 0.032 0.000 1.873 43 A HA -0.250 4.070 4.320 0.000 0.000 0.215 43 A C 2.074 179.679 177.584 0.036 0.000 1.186 43 A CA 1.951 54.004 52.037 0.028 0.000 0.616 43 A CB -1.106 17.901 19.000 0.012 0.000 0.823 43 A HN 0.798 nan 8.150 nan 0.000 0.442 44 Q N -0.391 119.432 119.800 0.037 0.000 2.112 44 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 44 Q C 1.959 178.006 176.000 0.078 0.000 0.987 44 Q CA 2.015 57.842 55.803 0.041 0.000 0.858 44 Q CB -0.542 28.217 28.738 0.036 0.000 0.905 44 Q HN 0.770 nan 8.270 nan 0.000 0.420 45 Q N 0.093 119.967 119.800 0.122 0.000 2.079 45 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 45 Q C 2.412 178.558 176.000 0.244 0.000 0.974 45 Q CA 1.598 57.544 55.803 0.239 0.000 0.840 45 Q CB -0.136 28.710 28.738 0.180 0.000 0.898 45 Q HN 0.490 nan 8.270 nan 0.000 0.430 46 C N 0.497 119.877 119.300 0.134 0.000 2.446 46 C HA -0.092 4.368 4.460 0.000 0.000 0.277 46 C C 2.468 177.500 174.990 0.070 0.000 1.275 46 C CA 0.555 59.636 59.018 0.106 0.000 1.727 46 C CB -0.863 26.916 27.740 0.065 0.000 2.010 46 C HN 0.462 nan 8.230 nan 0.000 0.486 47 L N 0.498 121.743 121.223 0.037 0.000 2.275 47 L HA -0.109 4.231 4.340 0.000 0.000 0.215 47 L C 2.541 179.380 176.870 -0.051 0.000 1.119 47 L CA 1.354 56.192 54.840 -0.004 0.000 0.790 47 L CB -0.587 41.466 42.059 -0.010 0.000 0.919 47 L HN 0.486 nan 8.230 nan 0.000 0.443 48 E N -0.013 120.140 120.200 -0.079 0.000 2.102 48 E HA -0.075 4.275 4.350 0.000 0.000 0.190 48 E C 1.593 177.920 176.600 -0.455 0.000 0.971 48 E CA 0.717 56.923 56.400 -0.322 0.000 0.821 48 E CB 0.157 29.557 29.700 -0.501 0.000 0.777 48 E HN 0.445 nan 8.360 nan 0.000 0.460 49 F N 0.770 120.726 119.950 0.009 0.000 2.695 49 F HA 0.251 4.778 4.527 0.000 0.000 0.303 49 F C 0.401 176.205 175.800 0.007 0.000 1.091 49 F CA -0.054 57.954 58.000 0.013 0.000 1.300 49 F CB 0.613 39.624 39.000 0.019 0.000 1.071 49 F HN -0.235 nan 8.300 nan 0.000 0.578 50 S N 1.598 117.367 115.700 0.116 0.000 3.292 50 S HA -0.148 4.323 4.470 0.000 0.000 0.360 50 S C -2.361 172.276 174.600 0.062 0.000 0.930 50 S CA -0.240 57.997 58.200 0.062 0.000 1.317 50 S CB -1.798 61.415 63.200 0.022 0.000 0.920 50 S HN 0.175 nan 8.310 nan 0.000 0.540 51 P HA 0.173 nan 4.420 nan 0.000 0.274 51 P C 0.925 178.194 177.300 -0.051 0.000 1.237 51 P CA -0.599 62.523 63.100 0.036 0.000 0.793 51 P CB 0.757 32.498 31.700 0.069 0.000 0.977 52 R N 0.653 121.056 120.500 -0.163 0.000 2.096 52 R HA -0.078 4.262 4.340 0.000 0.000 0.235 52 R C 0.034 176.015 176.300 -0.532 0.000 1.127 52 R CA 1.534 57.364 56.100 -0.450 0.000 0.968 52 R CB -0.065 29.810 30.300 -0.708 0.000 0.861 52 R HN 0.510 nan 8.270 nan 0.000 0.440 53 Y N -1.770 118.591 120.300 0.101 0.000 2.553 53 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 53 Y C -0.489 175.483 175.900 0.120 0.000 1.019 53 Y CA -1.218 56.974 58.100 0.154 0.000 1.032 53 Y CB 2.122 40.689 38.460 0.179 0.000 1.284 53 Y HN -0.038 nan 8.280 nan 0.000 0.466 54 A N 1.038 124.046 122.820 0.313 0.000 2.475 54 A HA 0.966 5.287 4.320 0.000 0.000 0.301 54 A C -1.491 176.227 177.584 0.224 0.000 1.059 54 A CA -0.471 51.687 52.037 0.203 0.000 0.710 54 A CB 1.237 20.309 19.000 0.121 0.000 1.288 54 A HN 1.052 nan 8.150 nan 0.000 0.408 55 A N 2.292 125.207 122.820 0.158 0.000 2.374 55 A HA 0.820 5.140 4.320 0.000 0.000 0.317 55 A C -0.384 177.249 177.584 0.081 0.000 1.094 55 A CA -0.567 51.553 52.037 0.139 0.000 0.765 55 A CB 0.939 20.009 19.000 0.116 0.000 1.268 55 A HN 0.758 nan 8.150 nan 0.000 0.438 56 M N 0.711 120.353 119.600 0.070 0.000 2.792 56 M HA 0.343 4.823 4.480 0.000 0.000 0.294 56 M C 1.427 177.755 176.300 0.047 0.000 1.215 56 M CA -0.436 54.892 55.300 0.048 0.000 0.883 56 M CB 1.037 33.658 32.600 0.034 0.000 1.620 56 M HN 0.873 nan 8.290 nan 0.000 0.511 57 S N -1.181 114.544 115.700 0.041 0.000 2.528 57 S HA 0.074 4.544 4.470 0.000 0.000 0.219 57 S C -0.060 174.566 174.600 0.043 0.000 0.985 57 S CA 0.266 58.489 58.200 0.038 0.000 0.914 57 S CB -0.523 62.696 63.200 0.031 0.000 0.776 57 S HN 0.755 nan 8.310 nan 0.000 0.526 58 D N -1.156 119.276 120.400 0.052 0.000 2.664 58 D HA 0.391 5.031 4.640 0.000 0.000 0.292 58 D C 0.323 176.660 176.300 0.062 0.000 1.214 58 D CA -0.786 53.249 54.000 0.059 0.000 0.932 58 D CB 0.299 41.141 40.800 0.069 0.000 1.420 58 D HN -0.266 nan 8.370 nan 0.000 0.471 59 E N -0.972 119.268 120.200 0.066 0.000 2.216 59 E HA -0.099 4.252 4.350 0.000 0.000 0.192 59 E C 1.414 178.050 176.600 0.061 0.000 0.988 59 E CA 0.788 57.221 56.400 0.053 0.000 0.834 59 E CB -0.318 29.410 29.700 0.047 0.000 0.772 59 E HN 0.687 nan 8.360 nan 0.000 0.479 60 H N 0.377 119.452 119.070 0.008 0.000 2.299 60 H HA -0.006 4.550 4.556 0.000 0.000 0.302 60 H C 2.104 177.437 175.328 0.007 0.000 1.078 60 H CA 2.366 58.418 56.048 0.006 0.000 1.323 60 H CB -0.091 29.675 29.762 0.006 0.000 1.381 60 H HN -0.065 nan 8.280 nan 0.000 0.498 61 S N 0.436 116.113 115.700 -0.039 0.000 2.369 61 S HA -0.297 4.173 4.470 0.000 0.000 0.225 61 S C 2.436 176.980 174.600 -0.092 0.000 1.043 61 S CA 1.520 59.672 58.200 -0.079 0.000 1.074 61 S CB -0.971 62.246 63.200 0.028 0.000 0.962 61 S HN 0.709 nan 8.310 nan 0.000 0.433 62 A N 1.393 124.191 122.820 -0.037 0.000 1.902 62 A HA -0.131 4.189 4.320 0.000 0.000 0.217 62 A C 2.097 179.645 177.584 -0.061 0.000 1.181 62 A CA 1.520 53.539 52.037 -0.030 0.000 0.623 62 A CB -0.466 18.533 19.000 -0.001 0.000 0.818 62 A HN 0.410 nan 8.150 nan 0.000 0.443 63 K N 0.158 120.515 120.400 -0.073 0.000 2.026 63 K HA -0.144 4.176 4.320 0.000 0.000 0.208 63 K C 2.476 179.014 176.600 -0.103 0.000 1.048 63 K CA 1.764 58.005 56.287 -0.078 0.000 0.929 63 K CB -0.248 32.218 32.500 -0.057 0.000 0.713 63 K HN 0.691 nan 8.250 nan 0.000 0.439 64 S N 1.419 117.015 115.700 -0.174 0.000 2.383 64 S HA -0.150 4.320 4.470 0.000 0.000 0.227 64 S C 2.011 176.553 174.600 -0.096 0.000 1.026 64 S CA 0.850 58.956 58.200 -0.157 0.000 0.981 64 S CB -0.444 62.607 63.200 -0.248 0.000 0.818 64 S HN 0.216 nan 8.310 nan 0.000 0.472 65 L N 2.051 123.223 121.223 -0.086 0.000 2.012 65 L HA 0.030 4.370 4.340 0.000 0.000 0.210 65 L C 2.689 179.535 176.870 -0.039 0.000 1.073 65 L CA 1.962 56.774 54.840 -0.048 0.000 0.748 65 L CB -0.720 41.321 42.059 -0.030 0.000 0.891 65 L HN 0.273 nan 8.230 nan 0.000 0.431 66 R N -0.946 119.526 120.500 -0.047 0.000 2.105 66 R HA -0.155 4.185 4.340 0.000 0.000 0.239 66 R C 2.190 178.467 176.300 -0.039 0.000 1.135 66 R CA 1.341 57.414 56.100 -0.045 0.000 0.967 66 R CB -0.241 30.025 30.300 -0.057 0.000 0.861 66 R HN 0.377 nan 8.270 nan 0.000 0.442 67 L N 0.734 121.932 121.223 -0.042 0.000 1.989 67 L HA -0.209 4.131 4.340 0.000 0.000 0.211 67 L C 2.261 179.115 176.870 -0.027 0.000 1.071 67 L CA 1.812 56.632 54.840 -0.034 0.000 0.749 67 L CB -1.002 41.035 42.059 -0.037 0.000 0.890 67 L HN 0.349 nan 8.230 nan 0.000 0.431 68 L N -1.091 120.116 121.223 -0.027 0.000 2.046 68 L HA -0.243 4.097 4.340 0.000 0.000 0.208 68 L C 2.603 179.464 176.870 -0.015 0.000 1.077 68 L CA 0.829 55.657 54.840 -0.019 0.000 0.747 68 L CB -0.562 41.487 42.059 -0.016 0.000 0.896 68 L HN 0.222 nan 8.230 nan 0.000 0.432 69 L N -0.122 121.092 121.223 -0.016 0.000 2.043 69 L HA -0.254 4.086 4.340 0.000 0.000 0.212 69 L C 2.908 179.769 176.870 -0.016 0.000 1.075 69 L CA 1.292 56.124 54.840 -0.013 0.000 0.752 69 L CB -0.808 41.244 42.059 -0.012 0.000 0.891 69 L HN 0.300 nan 8.230 nan 0.000 0.432 70 A N -0.432 122.376 122.820 -0.019 0.000 1.902 70 A HA -0.178 4.143 4.320 0.000 0.000 0.217 70 A C 2.156 179.731 177.584 -0.015 0.000 1.181 70 A CA 1.335 53.361 52.037 -0.018 0.000 0.623 70 A CB -0.319 18.668 19.000 -0.021 0.000 0.818 70 A HN 0.346 nan 8.150 nan 0.000 0.443 71 E N 0.201 120.392 120.200 -0.015 0.000 2.204 71 E HA -0.158 4.192 4.350 0.000 0.000 0.195 71 E C 1.521 178.114 176.600 -0.012 0.000 0.990 71 E CA 1.061 57.453 56.400 -0.012 0.000 0.821 71 E CB -0.214 29.479 29.700 -0.012 0.000 0.750 71 E HN 0.740 nan 8.360 nan 0.000 0.477 72 Q N -0.789 119.004 119.800 -0.012 0.000 2.247 72 Q HA 0.208 4.549 4.340 0.000 0.000 0.204 72 Q C 0.636 176.627 176.000 -0.014 0.000 0.872 72 Q CA 0.421 56.216 55.803 -0.013 0.000 0.951 72 Q CB 1.214 29.945 28.738 -0.012 0.000 1.099 72 Q HN 0.284 nan 8.270 nan 0.000 0.501 73 G N 2.457 111.249 108.800 -0.014 0.000 2.225 73 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 73 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 73 G C 0.069 174.960 174.900 -0.015 0.000 1.060 73 G CA 0.640 45.732 45.100 -0.014 0.000 0.833 73 G HN 0.342 nan 8.290 nan 0.000 0.498 74 S N -0.874 114.818 115.700 -0.014 0.000 2.584 74 S HA 0.481 4.951 4.470 0.000 0.000 0.273 74 S C 0.925 175.514 174.600 -0.017 0.000 1.311 74 S CA 0.018 58.210 58.200 -0.014 0.000 1.034 74 S CB 0.913 64.108 63.200 -0.008 0.000 0.939 74 S HN 0.174 nan 8.310 nan 0.000 0.513 75 D N 2.320 122.708 120.400 -0.020 0.000 2.328 75 D HA 0.104 4.744 4.640 0.000 0.000 0.221 75 D C -0.113 176.165 176.300 -0.035 0.000 1.072 75 D CA 0.323 54.306 54.000 -0.027 0.000 0.850 75 D CB 0.082 40.863 40.800 -0.032 0.000 0.922 75 D HN 0.481 nan 8.370 nan 0.000 0.516 76 T N 1.794 116.333 114.554 -0.024 0.000 2.769 76 T HA 0.071 4.421 4.350 0.000 0.000 0.293 76 T C 0.515 175.213 174.700 -0.004 0.000 0.931 76 T CA -0.035 62.056 62.100 -0.015 0.000 1.139 76 T CB 1.082 69.958 68.868 0.014 0.000 0.881 76 T HN -0.006 nan 8.240 nan 0.000 0.532 77 E N 2.321 122.536 120.200 0.024 0.000 2.316 77 E HA 0.283 4.633 4.350 0.000 0.000 0.275 77 E C -0.488 176.101 176.600 -0.019 0.000 1.029 77 E CA -0.379 56.027 56.400 0.010 0.000 0.871 77 E CB 1.016 30.806 29.700 0.150 0.000 1.022 77 E HN 0.284 nan 8.360 nan 0.000 0.418 78 V N 4.598 124.379 119.914 -0.223 0.000 2.483 78 V HA 0.367 4.488 4.120 0.000 0.000 0.295 78 V C -0.800 175.056 176.094 -0.396 0.000 1.035 78 V CA -0.477 61.728 62.300 -0.158 0.000 0.896 78 V CB 0.531 32.304 31.823 -0.083 0.000 0.986 78 V HN 0.576 nan 8.190 nan 0.000 0.447 79 Y N 1.234 121.556 120.300 0.036 0.000 2.790 79 Y HA 0.794 5.344 4.550 0.000 0.000 0.323 79 Y C 0.370 176.275 175.900 0.008 0.000 1.230 79 Y CA -0.766 57.341 58.100 0.012 0.000 1.121 79 Y CB 2.293 40.747 38.460 -0.010 0.000 1.328 79 Y HN 0.664 nan 8.280 nan 0.000 0.514 80 S N -0.612 115.203 115.700 0.193 0.000 2.596 80 S HA 0.856 5.326 4.470 0.000 0.000 0.270 80 S C -0.503 174.140 174.600 0.073 0.000 1.155 80 S CA -0.431 57.830 58.200 0.102 0.000 0.827 80 S CB 1.600 64.842 63.200 0.070 0.000 1.130 80 S HN 1.878 nan 8.310 nan 0.000 0.467 81 G N 0.680 109.508 108.800 0.047 0.000 2.663 81 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 81 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 81 G C 0.104 175.010 174.900 0.010 0.000 1.288 81 G CA 0.126 45.242 45.100 0.027 0.000 0.836 81 G HN 0.954 nan 8.290 nan 0.000 0.584 82 E N -0.841 119.360 120.200 0.002 0.000 2.051 82 E HA -0.124 4.226 4.350 0.000 0.000 0.192 82 E C 2.644 179.228 176.600 -0.026 0.000 0.991 82 E CA 1.934 58.329 56.400 -0.008 0.000 0.799 82 E CB -0.185 29.511 29.700 -0.007 0.000 0.748 82 E HN 0.581 nan 8.360 nan 0.000 0.449 83 T N 0.708 115.244 114.554 -0.030 0.000 2.665 83 T HA -0.252 4.098 4.350 0.000 0.000 0.268 83 T C 1.797 176.445 174.700 -0.087 0.000 1.035 83 T CA 1.570 63.639 62.100 -0.053 0.000 1.151 83 T CB -0.430 68.410 68.868 -0.046 0.000 0.862 83 T HN 0.366 nan 8.240 nan 0.000 0.438 84 A N 1.545 124.313 122.820 -0.087 0.000 1.884 84 A HA -0.065 4.255 4.320 0.000 0.000 0.219 84 A C 2.669 180.171 177.584 -0.136 0.000 1.197 84 A CA 2.426 54.372 52.037 -0.151 0.000 0.637 84 A CB -1.352 17.608 19.000 -0.066 0.000 0.827 84 A HN 0.563 nan 8.150 nan 0.000 0.450 85 A N -1.314 121.466 122.820 -0.067 0.000 1.940 85 A HA -0.202 4.118 4.320 0.000 0.000 0.219 85 A C 2.330 179.875 177.584 -0.066 0.000 1.176 85 A CA 1.856 53.863 52.037 -0.050 0.000 0.631 85 A CB -1.299 17.689 19.000 -0.021 0.000 0.814 85 A HN 0.652 nan 8.150 nan 0.000 0.446 86 C N -1.077 118.180 119.300 -0.071 0.000 2.440 86 C HA -0.038 4.422 4.460 0.000 0.000 0.278 86 C C 2.643 177.577 174.990 -0.094 0.000 1.295 86 C CA 1.063 60.038 59.018 -0.071 0.000 1.738 86 C CB -1.214 26.486 27.740 -0.066 0.000 1.987 86 C HN 0.694 nan 8.230 nan 0.000 0.492 87 E N 0.648 120.770 120.200 -0.130 0.000 2.072 87 E HA -0.141 4.210 4.350 0.000 0.000 0.191 87 E C 2.092 178.589 176.600 -0.172 0.000 0.985 87 E CA 0.966 57.267 56.400 -0.166 0.000 0.801 87 E CB -0.155 29.403 29.700 -0.237 0.000 0.750 87 E HN 0.598 nan 8.360 nan 0.000 0.452 88 L N 0.340 121.456 121.223 -0.179 0.000 2.079 88 L HA -0.169 4.171 4.340 0.000 0.000 0.210 88 L C 2.416 179.251 176.870 -0.058 0.000 1.081 88 L CA 0.937 55.702 54.840 -0.124 0.000 0.752 88 L CB -0.474 41.536 42.059 -0.083 0.000 0.896 88 L HN 0.159 nan 8.230 nan 0.000 0.433 89 A N -0.496 122.289 122.820 -0.057 0.000 2.209 89 A HA 0.161 4.481 4.320 0.000 0.000 0.212 89 A C 1.890 179.451 177.584 -0.039 0.000 1.158 89 A CA 1.333 53.347 52.037 -0.038 0.000 0.742 89 A CB -0.328 18.649 19.000 -0.037 0.000 0.790 89 A HN 0.405 nan 8.150 nan 0.000 0.472 90 A N -0.947 121.841 122.820 -0.053 0.000 2.585 90 A HA 0.523 4.843 4.320 0.000 0.000 0.266 90 A C 0.398 177.959 177.584 -0.039 0.000 1.178 90 A CA -0.483 51.526 52.037 -0.047 0.000 0.966 90 A CB -0.140 18.824 19.000 -0.061 0.000 1.170 90 A HN 0.302 nan 8.150 nan 0.000 0.558 91 L N 0.919 122.122 121.223 -0.033 0.000 2.628 91 L HA -0.100 4.240 4.340 0.000 0.000 0.292 91 L C 0.893 177.768 176.870 0.008 0.000 1.250 91 L CA -0.314 54.522 54.840 -0.007 0.000 0.892 91 L CB 0.257 42.340 42.059 0.041 0.000 1.138 91 L HN 0.301 nan 8.230 nan 0.000 0.502 92 D N 1.245 121.651 120.400 0.011 0.000 2.149 92 D HA -0.178 4.463 4.640 0.000 0.000 0.198 92 D C 1.430 177.745 176.300 0.024 0.000 0.990 92 D CA 1.651 55.659 54.000 0.013 0.000 0.839 92 D CB -0.084 40.724 40.800 0.013 0.000 0.948 92 D HN 0.703 nan 8.370 nan 0.000 0.460 93 D N 0.076 120.499 120.400 0.038 0.000 2.340 93 D HA -0.041 4.600 4.640 0.000 0.000 0.220 93 D C 0.424 176.750 176.300 0.044 0.000 1.039 93 D CA -0.059 53.966 54.000 0.040 0.000 0.866 93 D CB -0.029 40.798 40.800 0.044 0.000 0.913 93 D HN -0.032 nan 8.370 nan 0.000 0.523 94 V N 1.946 121.887 119.914 0.045 0.000 2.530 94 V HA 0.024 4.144 4.120 0.000 0.000 0.282 94 V C 0.996 177.114 176.094 0.040 0.000 1.048 94 V CA -0.191 62.137 62.300 0.046 0.000 0.997 94 V CB 1.732 33.582 31.823 0.044 0.000 0.987 94 V HN 0.039 nan 8.190 nan 0.000 0.477 95 D N 3.145 123.575 120.400 0.049 0.000 2.271 95 D HA 0.038 4.679 4.640 0.000 0.000 0.206 95 D C 0.610 176.939 176.300 0.049 0.000 0.967 95 D CA 0.555 54.586 54.000 0.052 0.000 0.867 95 D CB 0.722 41.562 40.800 0.066 0.000 0.960 95 D HN 0.794 nan 8.370 nan 0.000 0.509 96 Q N -0.176 119.651 119.800 0.045 0.000 2.391 96 Q HA 0.518 4.859 4.340 0.000 0.000 0.279 96 Q C -1.781 174.224 176.000 0.008 0.000 1.028 96 Q CA -0.804 55.016 55.803 0.028 0.000 0.836 96 Q CB 2.275 31.035 28.738 0.037 0.000 1.414 96 Q HN -0.226 nan 8.270 nan 0.000 0.397 97 V N 2.513 122.422 119.914 -0.007 0.000 2.483 97 V HA 0.393 4.514 4.120 0.000 0.000 0.297 97 V C -0.731 175.344 176.094 -0.031 0.000 1.027 97 V CA -0.677 61.613 62.300 -0.016 0.000 0.855 97 V CB 1.571 33.387 31.823 -0.012 0.000 0.995 97 V HN 0.956 nan 8.190 nan 0.000 0.424 98 M N 5.481 125.055 119.600 -0.043 0.000 2.108 98 M HA 0.601 5.081 4.480 0.000 0.000 0.347 98 M C 0.182 176.461 176.300 -0.036 0.000 1.326 98 M CA -0.566 54.702 55.300 -0.053 0.000 1.126 98 M CB 0.446 33.001 32.600 -0.076 0.000 1.606 98 M HN 0.725 nan 8.290 nan 0.000 0.462 99 A N 5.029 127.832 122.820 -0.028 0.000 2.880 99 A HA 0.719 5.039 4.320 0.000 0.000 0.328 99 A C 0.506 178.081 177.584 -0.015 0.000 1.440 99 A CA -0.043 51.987 52.037 -0.012 0.000 1.068 99 A CB -0.680 18.323 19.000 0.004 0.000 1.163 99 A HN 1.093 nan 8.150 nan 0.000 0.510 100 A N 2.570 125.378 122.820 -0.019 0.000 2.606 100 A HA 0.451 4.771 4.320 0.000 0.000 0.290 100 A C 0.253 177.829 177.584 -0.014 0.000 1.174 100 A CA -0.158 51.866 52.037 -0.020 0.000 0.958 100 A CB -0.163 18.819 19.000 -0.029 0.000 1.194 100 A HN 0.637 nan 8.150 nan 0.000 0.526 101 I N 1.003 121.568 120.570 -0.008 0.000 2.452 101 I HA 0.091 4.261 4.170 0.000 0.000 0.287 101 I C 0.503 176.616 176.117 -0.007 0.000 1.079 101 I CA 0.071 61.369 61.300 -0.004 0.000 1.387 101 I CB 1.279 39.280 38.000 0.002 0.000 1.404 101 I HN 0.071 nan 8.210 nan 0.000 0.522 102 V N 7.265 127.175 119.914 -0.006 0.000 3.133 102 V HA 0.726 4.846 4.120 0.000 0.000 0.305 102 V C 0.749 176.837 176.094 -0.010 0.000 1.084 102 V CA 0.859 63.154 62.300 -0.009 0.000 1.089 102 V CB 1.080 32.899 31.823 -0.007 0.000 1.073 102 V HN 1.059 nan 8.190 nan 0.000 0.477 103 G N 4.183 112.973 108.800 -0.015 0.000 2.725 103 G HA2 -0.218 3.743 3.960 0.000 0.000 0.220 103 G HA3 -0.218 3.743 3.960 0.000 0.000 0.220 103 G C 0.165 175.049 174.900 -0.026 0.000 1.357 103 G CA 0.130 45.220 45.100 -0.017 0.000 0.866 103 G HN 0.976 nan 8.290 nan 0.000 0.548 104 I N 1.408 121.964 120.570 -0.024 0.000 2.493 104 I HA -0.003 4.167 4.170 0.000 0.000 0.254 104 I C 3.084 179.195 176.117 -0.009 0.000 1.160 104 I CA 2.021 63.305 61.300 -0.027 0.000 1.445 104 I CB -0.328 37.658 38.000 -0.023 0.000 1.086 104 I HN 0.844 nan 8.210 nan 0.000 0.433 105 A N 0.403 123.221 122.820 -0.004 0.000 2.139 105 A HA -0.166 4.154 4.320 0.000 0.000 0.221 105 A C 2.334 179.924 177.584 0.010 0.000 1.159 105 A CA 1.813 53.852 52.037 0.004 0.000 0.662 105 A CB -1.218 17.784 19.000 0.004 0.000 0.796 105 A HN 0.479 nan 8.150 nan 0.000 0.463 106 G N -1.394 107.409 108.800 0.006 0.000 2.777 106 G HA2 0.216 4.176 3.960 0.000 0.000 0.211 106 G HA3 0.216 4.176 3.960 0.000 0.000 0.211 106 G C 1.134 176.062 174.900 0.047 0.000 1.149 106 G CA 0.392 45.500 45.100 0.014 0.000 0.785 106 G HN 0.327 nan 8.290 nan 0.000 0.536 107 L N 1.106 122.366 121.223 0.061 0.000 2.046 107 L HA 0.055 4.395 4.340 0.000 0.000 0.208 107 L C 0.193 177.182 176.870 0.199 0.000 1.077 107 L CA 1.675 56.625 54.840 0.183 0.000 0.747 107 L CB -1.292 40.863 42.059 0.161 0.000 0.896 107 L HN 0.070 nan 8.230 nan 0.000 0.432 108 P HA -0.147 nan 4.420 nan 0.000 0.213 108 P C 1.991 179.297 177.300 0.011 0.000 1.170 108 P CA 2.043 65.163 63.100 0.032 0.000 0.898 108 P CB -0.112 31.595 31.700 0.010 0.000 0.787 109 S N -1.689 114.021 115.700 0.016 0.000 2.368 109 S HA -0.170 4.300 4.470 0.000 0.000 0.225 109 S C 1.964 176.571 174.600 0.011 0.000 1.030 109 S CA 2.103 60.303 58.200 -0.001 0.000 0.999 109 S CB -2.058 61.141 63.200 -0.001 0.000 0.844 109 S HN 0.102 nan 8.310 nan 0.000 0.459 110 T N 2.799 117.393 114.554 0.066 0.000 2.652 110 T HA -0.018 4.333 4.350 0.000 0.000 0.267 110 T C 1.686 176.414 174.700 0.046 0.000 1.039 110 T CA 1.502 63.668 62.100 0.111 0.000 1.153 110 T CB -0.671 68.345 68.868 0.247 0.000 0.863 110 T HN 0.267 nan 8.240 nan 0.000 0.428 111 L N 1.141 122.341 121.223 -0.039 0.000 2.079 111 L HA 0.018 4.358 4.340 0.000 0.000 0.210 111 L C 2.588 179.324 176.870 -0.224 0.000 1.081 111 L CA 1.694 56.309 54.840 -0.375 0.000 0.752 111 L CB -0.901 40.828 42.059 -0.550 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 A N -0.800 121.944 122.820 -0.126 0.000 1.902 112 A HA -0.111 4.209 4.320 0.000 0.000 0.217 112 A C 2.453 179.986 177.584 -0.084 0.000 1.181 112 A CA 1.727 53.704 52.037 -0.100 0.000 0.623 112 A CB -1.079 17.876 19.000 -0.075 0.000 0.818 112 A HN 0.526 nan 8.150 nan 0.000 0.443 113 A N 0.206 122.988 122.820 -0.063 0.000 1.858 113 A HA -0.124 4.196 4.320 0.000 0.000 0.216 113 A C 2.111 179.661 177.584 -0.056 0.000 1.190 113 A CA 1.599 53.609 52.037 -0.045 0.000 0.617 113 A CB -0.730 18.256 19.000 -0.024 0.000 0.827 113 A HN 0.493 nan 8.150 nan 0.000 0.443 114 I N -1.100 119.425 120.570 -0.076 0.000 2.248 114 I HA -0.289 3.881 4.170 0.000 0.000 0.248 114 I C 2.737 178.792 176.117 -0.103 0.000 1.107 114 I CA 1.571 62.818 61.300 -0.088 0.000 1.373 114 I CB -0.325 37.594 38.000 -0.135 0.000 1.055 114 I HN 0.294 nan 8.210 nan 0.000 0.418 115 R N 0.406 120.831 120.500 -0.126 0.000 2.193 115 R HA 0.043 4.383 4.340 0.000 0.000 0.213 115 R C 2.005 178.256 176.300 -0.081 0.000 1.055 115 R CA 0.917 56.947 56.100 -0.117 0.000 0.995 115 R CB -0.098 30.124 30.300 -0.131 0.000 0.893 115 R HN 0.302 nan 8.270 nan 0.000 0.459 116 A N -0.020 122.760 122.820 -0.067 0.000 2.278 116 A HA 0.219 4.539 4.320 0.000 0.000 0.212 116 A C 1.233 178.798 177.584 -0.031 0.000 1.213 116 A CA 0.605 52.614 52.037 -0.046 0.000 0.840 116 A CB -0.149 18.825 19.000 -0.042 0.000 0.866 116 A HN 0.395 nan 8.150 nan 0.000 0.489 117 G N -0.242 108.538 108.800 -0.034 0.000 2.179 117 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 117 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 117 G C 0.228 175.130 174.900 0.003 0.000 1.010 117 G CA 0.570 45.661 45.100 -0.015 0.000 0.736 117 G HN 0.419 nan 8.290 nan 0.000 0.513 118 K N -0.052 120.346 120.400 -0.002 0.000 2.149 118 K HA 0.294 4.614 4.320 0.000 0.000 0.245 118 K C 0.859 177.471 176.600 0.020 0.000 1.024 118 K CA -0.462 55.831 56.287 0.010 0.000 0.899 118 K CB 0.241 32.742 32.500 0.002 0.000 1.038 118 K HN 0.449 nan 8.250 nan 0.000 0.496 119 Q N 0.933 120.750 119.800 0.028 0.000 2.307 119 Q HA 0.170 4.510 4.340 0.000 0.000 0.261 119 Q C -0.971 175.027 176.000 -0.003 0.000 1.051 119 Q CA -0.212 55.605 55.803 0.023 0.000 0.911 119 Q CB 0.588 29.353 28.738 0.045 0.000 1.227 119 Q HN 0.149 nan 8.270 nan 0.000 0.418 120 V N 5.497 125.400 119.914 -0.018 0.000 2.334 120 V HA 0.197 4.317 4.120 0.000 0.000 0.281 120 V C -0.553 175.509 176.094 -0.054 0.000 1.016 120 V CA -0.829 61.456 62.300 -0.025 0.000 0.832 120 V CB 1.167 32.985 31.823 -0.008 0.000 0.999 120 V HN 0.599 nan 8.190 nan 0.000 0.439 121 L N 6.107 127.295 121.223 -0.058 0.000 2.295 121 L HA 0.362 4.703 4.340 0.000 0.000 0.288 121 L C -0.203 176.633 176.870 -0.057 0.000 1.079 121 L CA -0.122 54.670 54.840 -0.079 0.000 0.830 121 L CB 0.644 42.653 42.059 -0.084 0.000 1.200 121 L HN 0.508 nan 8.230 nan 0.000 0.438 122 L N 4.135 125.323 121.223 -0.058 0.000 2.283 122 L HA 0.549 4.889 4.340 0.000 0.000 0.287 122 L C 0.606 177.462 176.870 -0.023 0.000 1.073 122 L CA 0.319 55.137 54.840 -0.035 0.000 0.822 122 L CB 0.725 42.759 42.059 -0.043 0.000 1.186 122 L HN 0.695 nan 8.230 nan 0.000 0.436 123 A N 5.188 127.996 122.820 -0.020 0.000 2.806 123 A HA 0.356 4.676 4.320 0.000 0.000 0.266 123 A C -0.144 177.431 177.584 -0.015 0.000 0.926 123 A CA -0.486 51.542 52.037 -0.015 0.000 1.068 123 A CB -0.342 18.643 19.000 -0.025 0.000 1.189 123 A HN 0.674 nan 8.150 nan 0.000 0.481 124 N N 0.737 119.426 118.700 -0.020 0.000 2.558 124 N HA 0.135 4.876 4.740 0.000 0.000 0.285 124 N C 0.263 175.742 175.510 -0.051 0.000 1.112 124 N CA -0.344 52.685 53.050 -0.034 0.000 0.857 124 N CB 0.980 39.442 38.487 -0.041 0.000 1.376 124 N HN 0.246 nan 8.380 nan 0.000 0.526 125 K N 2.127 122.508 120.400 -0.031 0.000 2.057 125 K HA -0.154 4.166 4.320 0.000 0.000 0.207 125 K C 0.752 177.302 176.600 -0.083 0.000 1.049 125 K CA 1.447 57.721 56.287 -0.022 0.000 0.931 125 K CB 0.154 32.660 32.500 0.010 0.000 0.714 125 K HN 0.472 nan 8.250 nan 0.000 0.440 126 E N 1.127 121.267 120.200 -0.101 0.000 2.267 126 E HA -0.100 4.250 4.350 0.000 0.000 0.197 126 E C 2.005 178.438 176.600 -0.278 0.000 0.998 126 E CA 0.816 57.133 56.400 -0.138 0.000 0.830 126 E CB -0.143 29.494 29.700 -0.105 0.000 0.751 126 E HN 0.134 nan 8.360 nan 0.000 0.491 127 S N -0.161 115.308 115.700 -0.386 0.000 2.370 127 S HA -0.075 4.395 4.470 0.000 0.000 0.226 127 S C 1.680 175.794 174.600 -0.809 0.000 1.033 127 S CA 0.905 58.608 58.200 -0.827 0.000 1.011 127 S CB -0.053 62.713 63.200 -0.723 0.000 0.852 127 S HN 0.221 nan 8.310 nan 0.000 0.457 128 L N 0.124 121.085 121.223 -0.437 0.000 2.298 128 L HA 0.193 4.534 4.340 0.000 0.000 0.209 128 L C 1.904 178.635 176.870 -0.232 0.000 1.084 128 L CA 0.391 55.024 54.840 -0.345 0.000 0.816 128 L CB -0.339 41.630 42.059 -0.149 0.000 0.967 128 L HN 0.273 nan 8.230 nan 0.000 0.460 129 I N 0.199 120.698 120.570 -0.118 0.000 2.286 129 I HA -0.263 3.907 4.170 0.000 0.000 0.248 129 I C 2.663 178.734 176.117 -0.076 0.000 1.115 129 I CA 2.009 63.297 61.300 -0.019 0.000 1.392 129 I CB -0.385 37.617 38.000 0.003 0.000 1.065 129 I HN 0.394 nan 8.210 nan 0.000 0.418 130 T N -1.866 112.582 114.554 -0.175 0.000 2.953 130 T HA -0.025 4.325 4.350 0.000 0.000 0.247 130 T C 1.062 175.642 174.700 -0.199 0.000 1.029 130 T CA 0.515 62.524 62.100 -0.151 0.000 1.144 130 T CB -0.365 68.425 68.868 -0.130 0.000 0.870 130 T HN 0.447 nan 8.240 nan 0.000 0.446 131 C N 1.653 120.764 119.300 -0.314 0.000 3.414 131 C HA 0.895 5.355 4.460 0.000 0.000 0.208 131 C C 2.043 176.763 174.990 -0.450 0.000 1.422 131 C CA -1.199 57.644 59.018 -0.291 0.000 1.437 131 C CB -0.565 27.125 27.740 -0.084 0.000 1.850 131 C HN 0.521 nan 8.230 nan 0.000 0.481 132 G N 2.084 110.355 108.800 -0.882 0.000 2.491 132 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 132 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 132 G C 1.647 175.842 174.900 -1.176 0.000 1.180 132 G CA 1.304 45.498 45.100 -1.509 0.000 0.774 132 G HN 0.703 nan 8.290 nan 0.000 0.562 133 K N -0.293 119.416 120.400 -1.151 0.000 2.063 133 K HA -0.066 4.254 4.320 0.000 0.000 0.208 133 K C 2.481 178.958 176.600 -0.204 0.000 1.048 133 K CA 1.358 57.350 56.287 -0.491 0.000 0.928 133 K CB -0.246 32.143 32.500 -0.186 0.000 0.713 133 K HN 0.293 nan 8.250 nan 0.000 0.442 134 L N 0.475 121.608 121.223 -0.151 0.000 2.005 134 L HA -0.093 4.248 4.340 0.000 0.000 0.207 134 L C 1.967 178.816 176.870 -0.034 0.000 1.072 134 L CA 1.656 56.467 54.840 -0.049 0.000 0.744 134 L CB -0.673 41.392 42.059 0.010 0.000 0.895 134 L HN 0.067 nan 8.230 nan 0.000 0.433 135 F N -0.666 119.156 119.950 -0.213 0.000 2.126 135 F HA -0.260 4.267 4.527 0.000 0.000 0.299 135 F C 2.396 178.120 175.800 -0.127 0.000 1.096 135 F CA 1.530 59.431 58.000 -0.166 0.000 1.255 135 F CB -0.712 38.181 39.000 -0.179 0.000 0.997 135 F HN 0.110 nan 8.300 nan 0.000 0.479 136 M N -0.446 119.181 119.600 0.045 0.000 2.132 136 M HA -0.155 4.325 4.480 0.000 0.000 0.263 136 M C 1.762 178.065 176.300 0.005 0.000 1.065 136 M CA 1.331 56.667 55.300 0.061 0.000 1.122 136 M CB -1.272 31.424 32.600 0.161 0.000 1.365 136 M HN 0.039 nan 8.290 nan 0.000 0.411 137 D N 0.514 120.901 120.400 -0.022 0.000 2.149 137 D HA -0.150 4.490 4.640 0.000 0.000 0.198 137 D C 2.002 178.237 176.300 -0.108 0.000 0.990 137 D CA 1.006 54.973 54.000 -0.055 0.000 0.839 137 D CB -0.099 40.672 40.800 -0.049 0.000 0.948 137 D HN 0.365 nan 8.370 nan 0.000 0.460 138 E N 0.268 120.391 120.200 -0.128 0.000 2.152 138 E HA -0.061 4.290 4.350 0.000 0.000 0.192 138 E C 2.383 178.890 176.600 -0.155 0.000 0.983 138 E CA 0.140 56.441 56.400 -0.165 0.000 0.818 138 E CB -0.032 29.524 29.700 -0.241 0.000 0.758 138 E HN 0.162 nan 8.360 nan 0.000 0.467 139 V N 1.714 121.552 119.914 -0.125 0.000 2.270 139 V HA -0.276 3.844 4.120 0.000 0.000 0.245 139 V C 2.562 178.500 176.094 -0.260 0.000 1.043 139 V CA 2.135 64.372 62.300 -0.104 0.000 1.014 139 V CB -0.396 31.432 31.823 0.007 0.000 0.645 139 V HN 0.197 nan 8.190 nan 0.000 0.447 140 K N 0.741 120.891 120.400 -0.416 0.000 2.063 140 K HA -0.257 4.064 4.320 0.000 0.000 0.208 140 K C 2.245 178.569 176.600 -0.459 0.000 1.048 140 K CA 2.181 57.978 56.287 -0.818 0.000 0.928 140 K CB -0.325 31.845 32.500 -0.550 0.000 0.713 140 K HN 0.389 nan 8.250 nan 0.000 0.442 141 R N 0.132 120.476 120.500 -0.260 0.000 2.115 141 R HA -0.039 4.301 4.340 0.000 0.000 0.226 141 R C 1.712 177.930 176.300 -0.136 0.000 1.100 141 R CA 1.831 57.830 56.100 -0.169 0.000 0.980 141 R CB -0.205 30.018 30.300 -0.127 0.000 0.875 141 R HN 0.346 nan 8.270 nan 0.000 0.445 142 S N -0.557 115.063 115.700 -0.133 0.000 2.540 142 S HA 0.195 4.665 4.470 0.000 0.000 0.218 142 S C 0.162 174.723 174.600 -0.065 0.000 0.977 142 S CA -0.468 57.680 58.200 -0.087 0.000 0.918 142 S CB 0.260 63.412 63.200 -0.080 0.000 0.806 142 S HN 0.366 nan 8.310 nan 0.000 0.496 143 R N 0.422 120.859 120.500 -0.106 0.000 3.651 143 R HA -0.130 4.210 4.340 0.000 0.000 0.292 143 R C 0.402 176.735 176.300 0.056 0.000 1.161 143 R CA 0.753 56.843 56.100 -0.017 0.000 0.787 143 R CB -2.929 27.398 30.300 0.045 0.000 1.249 143 R HN 0.705 nan 8.270 nan 0.000 0.476 144 A N 1.128 123.959 122.820 0.019 0.000 2.406 144 A HA 0.240 4.560 4.320 0.000 0.000 0.243 144 A C 0.629 178.271 177.584 0.096 0.000 1.082 144 A CA 0.053 52.113 52.037 0.039 0.000 0.786 144 A CB 0.459 19.460 19.000 0.002 0.000 1.029 144 A HN 0.288 nan 8.150 nan 0.000 0.495 145 Q N 1.109 120.957 119.800 0.080 0.000 2.340 145 Q HA 0.582 4.923 4.340 0.000 0.000 0.259 145 Q C -1.377 174.637 176.000 0.024 0.000 0.964 145 Q CA 0.059 55.913 55.803 0.085 0.000 0.900 145 Q CB 0.732 29.528 28.738 0.097 0.000 1.228 145 Q HN 0.619 nan 8.270 nan 0.000 0.449 146 L N 5.087 126.325 121.223 0.025 0.000 2.334 146 L HA 0.503 4.844 4.340 0.000 0.000 0.277 146 L C -0.659 176.120 176.870 -0.151 0.000 1.075 146 L CA -0.807 54.011 54.840 -0.037 0.000 0.804 146 L CB 0.954 43.009 42.059 -0.008 0.000 1.174 146 L HN 0.669 nan 8.230 nan 0.000 0.438 147 L N 5.037 126.125 121.223 -0.225 0.000 2.485 147 L HA 0.358 4.698 4.340 0.000 0.000 0.260 147 L C -2.353 174.359 176.870 -0.263 0.000 0.998 147 L CA -1.910 52.675 54.840 -0.426 0.000 0.883 147 L CB 1.637 43.424 42.059 -0.454 0.000 1.196 147 L HN 0.325 nan 8.230 nan 0.000 0.443 148 P HA 0.027 nan 4.420 nan 0.000 0.264 148 P C 0.407 177.695 177.300 -0.020 0.000 1.193 148 P CA -0.049 63.026 63.100 -0.041 0.000 0.763 148 P CB 1.166 32.930 31.700 0.108 0.000 0.810 149 I N 1.128 121.700 120.570 0.002 0.000 2.927 149 I HA 0.052 4.222 4.170 0.000 0.000 0.268 149 I C 0.929 177.053 176.117 0.013 0.000 1.153 149 I CA 0.353 61.650 61.300 -0.004 0.000 1.459 149 I CB -1.039 36.946 38.000 -0.025 0.000 1.149 149 I HN 0.352 nan 8.210 nan 0.000 0.443 150 D N 0.318 120.738 120.400 0.033 0.000 2.472 150 D HA -0.060 4.580 4.640 0.000 0.000 0.237 150 D C 1.558 177.840 176.300 -0.030 0.000 1.141 150 D CA 0.504 54.499 54.000 -0.009 0.000 0.875 150 D CB 1.172 41.957 40.800 -0.025 0.000 1.192 150 D HN -0.075 nan 8.370 nan 0.000 0.450 151 S N 2.014 117.659 115.700 -0.091 0.000 2.401 151 S HA -0.320 4.150 4.470 0.000 0.000 0.236 151 S C 1.487 176.053 174.600 -0.057 0.000 1.058 151 S CA 2.047 60.163 58.200 -0.140 0.000 1.151 151 S CB -0.251 62.815 63.200 -0.223 0.000 1.049 151 S HN 0.608 nan 8.310 nan 0.000 0.432 152 E N -0.262 119.893 120.200 -0.076 0.000 2.046 152 E HA -0.057 4.294 4.350 0.000 0.000 0.190 152 E C 1.907 178.565 176.600 0.098 0.000 0.982 152 E CA 1.459 57.853 56.400 -0.009 0.000 0.800 152 E CB -0.345 29.317 29.700 -0.064 0.000 0.756 152 E HN 0.743 nan 8.360 nan 0.000 0.449 153 H N -0.011 119.162 119.070 0.171 0.000 2.423 153 H HA -0.036 4.521 4.556 0.000 0.000 0.297 153 H C 2.030 177.565 175.328 0.345 0.000 1.075 153 H CA 0.893 57.133 56.048 0.321 0.000 1.342 153 H CB 0.082 29.993 29.762 0.249 0.000 1.395 153 H HN 0.117 nan 8.280 nan 0.000 0.530 154 N N 1.077 119.954 118.700 0.294 0.000 2.084 154 N HA -0.170 4.571 4.740 0.000 0.000 0.190 154 N C 2.140 177.761 175.510 0.186 0.000 1.030 154 N CA 1.184 54.358 53.050 0.206 0.000 0.849 154 N CB -0.091 38.454 38.487 0.097 0.000 1.012 154 N HN 0.352 nan 8.380 nan 0.000 0.423 155 A N 1.475 124.384 122.820 0.149 0.000 1.892 155 A HA -0.144 4.176 4.320 0.000 0.000 0.218 155 A C 2.371 180.017 177.584 0.103 0.000 1.188 155 A CA 1.285 53.402 52.037 0.132 0.000 0.631 155 A CB -0.747 18.357 19.000 0.175 0.000 0.822 155 A HN 0.392 nan 8.150 nan 0.000 0.447 156 I N -2.142 118.485 120.570 0.095 0.000 2.202 156 I HA -0.213 3.957 4.170 0.000 0.000 0.242 156 I C 2.319 178.365 176.117 -0.118 0.000 1.091 156 I CA 1.556 62.792 61.300 -0.106 0.000 1.368 156 I CB -0.382 37.405 38.000 -0.356 0.000 1.058 156 I HN 0.464 nan 8.210 nan 0.000 0.410 157 F N 1.766 121.716 119.950 -0.000 0.000 2.063 157 F HA -0.352 4.175 4.527 0.000 0.000 0.298 157 F C 2.656 178.501 175.800 0.074 0.000 1.109 157 F CA 1.948 60.036 58.000 0.147 0.000 1.212 157 F CB -0.295 38.877 39.000 0.287 0.000 0.973 157 F HN 0.064 nan 8.300 nan 0.000 0.480 158 Q N -0.696 119.284 119.800 0.300 0.000 2.291 158 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 158 Q C 1.805 177.832 176.000 0.045 0.000 0.976 158 Q CA 1.427 57.316 55.803 0.144 0.000 0.875 158 Q CB -0.199 28.543 28.738 0.006 0.000 0.927 158 Q HN 0.320 nan 8.270 nan 0.000 0.450 159 S N 0.112 115.820 115.700 0.013 0.000 2.634 159 S HA 0.193 4.664 4.470 0.000 0.000 0.221 159 S C 0.265 174.883 174.600 0.031 0.000 0.952 159 S CA -0.030 58.185 58.200 0.025 0.000 0.930 159 S CB 0.217 63.428 63.200 0.019 0.000 0.780 159 S HN 0.147 nan 8.310 nan 0.000 0.498 160 L N 1.772 122.954 121.223 -0.068 0.000 2.334 160 L HA 0.482 4.822 4.340 0.000 0.000 0.270 160 L C -2.494 174.357 176.870 -0.032 0.000 1.018 160 L CA -2.814 51.974 54.840 -0.087 0.000 0.811 160 L CB 0.877 42.795 42.059 -0.234 0.000 1.271 160 L HN -0.129 nan 8.230 nan 0.000 0.443 161 P HA -0.012 nan 4.420 nan 0.000 0.266 161 P C -0.086 177.187 177.300 -0.046 0.000 1.193 161 P CA 0.078 63.193 63.100 0.025 0.000 0.770 161 P CB 0.492 32.221 31.700 0.047 0.000 0.836 162 E N 1.358 121.548 120.200 -0.018 0.000 2.204 162 E HA -0.168 4.183 4.350 0.000 0.000 0.194 162 E C 1.820 178.417 176.600 -0.004 0.000 0.989 162 E CA 0.753 57.152 56.400 -0.002 0.000 0.824 162 E CB -0.044 29.682 29.700 0.043 0.000 0.756 162 E HN 0.367 nan 8.360 nan 0.000 0.477 163 R N 0.426 120.918 120.500 -0.014 0.000 2.075 163 R HA -0.103 4.237 4.340 0.000 0.000 0.232 163 R C 2.287 178.550 176.300 -0.062 0.000 1.126 163 R CA 0.812 56.898 56.100 -0.024 0.000 0.963 163 R CB -0.152 30.135 30.300 -0.021 0.000 0.858 163 R HN 0.190 nan 8.270 nan 0.000 0.435 164 I N 1.369 121.893 120.570 -0.078 0.000 2.142 164 I HA -0.291 3.879 4.170 0.000 0.000 0.240 164 I C 2.344 178.387 176.117 -0.123 0.000 1.078 164 I CA 1.562 62.799 61.300 -0.104 0.000 1.343 164 I CB -1.191 36.748 38.000 -0.102 0.000 1.046 164 I HN 0.261 nan 8.210 nan 0.000 0.405 165 Q N 0.301 119.983 119.800 -0.196 0.000 2.133 165 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 165 Q C 2.166 178.170 176.000 0.006 0.000 0.991 165 Q CA 1.662 57.283 55.803 -0.304 0.000 0.867 165 Q CB -0.160 28.297 28.738 -0.467 0.000 0.911 165 Q HN 0.499 nan 8.270 nan 0.000 0.417 166 R N -0.176 120.349 120.500 0.041 0.000 2.310 166 R HA 0.036 4.377 4.340 0.000 0.000 0.202 166 R C 0.437 176.729 176.300 -0.013 0.000 0.933 166 R CA 0.340 56.498 56.100 0.096 0.000 1.054 166 R CB 0.406 30.784 30.300 0.130 0.000 0.985 166 R HN 0.256 nan 8.270 nan 0.000 0.489 167 Q N 0.995 120.687 119.800 -0.181 0.000 2.333 167 Q HA 0.165 4.505 4.340 0.000 0.000 0.365 167 Q C -1.198 174.440 176.000 -0.604 0.000 0.882 167 Q CA -0.435 54.989 55.803 -0.632 0.000 1.124 167 Q CB 1.032 29.324 28.738 -0.744 0.000 1.345 167 Q HN 0.038 nan 8.270 nan 0.000 0.409 168 L N 0.436 121.567 121.223 -0.152 0.000 2.562 168 L HA 0.191 4.531 4.340 0.000 0.000 0.271 168 L C 1.110 178.032 176.870 0.087 0.000 1.167 168 L CA 1.909 56.757 54.840 0.013 0.000 0.917 168 L CB 0.151 42.305 42.059 0.159 0.000 1.187 168 L HN 0.587 nan 8.230 nan 0.000 0.482 169 G N 3.709 112.552 108.800 0.072 0.000 2.232 169 G HA2 -0.323 3.637 3.960 0.000 0.000 0.226 169 G HA3 -0.323 3.637 3.960 0.000 0.000 0.226 169 G C 0.191 175.248 174.900 0.262 0.000 0.996 169 G CA 0.420 45.619 45.100 0.166 0.000 0.626 169 G HN 1.048 nan 8.290 nan 0.000 0.509 170 Y N 0.625 120.959 120.300 0.056 0.000 2.777 170 Y HA 0.692 5.242 4.550 0.000 0.000 0.248 170 Y C 0.267 176.193 175.900 0.043 0.000 1.127 170 Y CA -0.524 57.607 58.100 0.052 0.000 1.149 170 Y CB -0.290 38.198 38.460 0.047 0.000 1.230 170 Y HN 0.551 nan 8.280 nan 0.000 0.586 171 S N -0.513 115.119 115.700 -0.114 0.000 2.600 171 S HA 0.590 5.061 4.470 0.000 0.000 0.300 171 S C -0.462 174.118 174.600 -0.033 0.000 1.087 171 S CA -0.942 57.194 58.200 -0.107 0.000 0.965 171 S CB 1.804 64.891 63.200 -0.187 0.000 1.089 171 S HN 0.288 nan 8.310 nan 0.000 0.496 172 S N 1.321 117.008 115.700 -0.022 0.000 2.416 172 S HA 0.240 4.710 4.470 0.000 0.000 0.287 172 S C 0.998 175.579 174.600 -0.032 0.000 1.139 172 S CA -0.794 57.400 58.200 -0.011 0.000 1.058 172 S CB -0.512 62.691 63.200 0.004 0.000 0.967 172 S HN 0.583 nan 8.310 nan 0.000 0.495 173 L N 5.571 126.768 121.223 -0.044 0.000 1.990 173 L HA -0.088 4.252 4.340 0.000 0.000 0.213 173 L C 2.379 179.197 176.870 -0.087 0.000 1.072 173 L CA 1.797 56.584 54.840 -0.089 0.000 0.755 173 L CB -1.630 40.371 42.059 -0.097 0.000 0.889 173 L HN 0.677 nan 8.230 nan 0.000 0.432 174 N N -0.139 118.551 118.700 -0.018 0.000 2.069 174 N HA -0.203 4.537 4.740 0.000 0.000 0.191 174 N C 1.757 177.333 175.510 0.110 0.000 1.031 174 N CA 1.427 54.519 53.050 0.071 0.000 0.852 174 N CB -0.003 38.536 38.487 0.087 0.000 1.018 174 N HN 0.401 nan 8.380 nan 0.000 0.423 175 E N -0.654 119.578 120.200 0.052 0.000 2.268 175 E HA 0.002 4.352 4.350 0.000 0.000 0.195 175 E C 0.348 176.971 176.600 0.037 0.000 0.995 175 E CA 0.484 56.916 56.400 0.054 0.000 0.836 175 E CB 0.023 29.740 29.700 0.029 0.000 0.763 175 E HN 0.400 nan 8.360 nan 0.000 0.491 176 N N -0.409 118.286 118.700 -0.008 0.000 2.279 176 N HA 0.049 4.789 4.740 0.000 0.000 0.226 176 N C 0.545 176.026 175.510 -0.048 0.000 1.126 176 N CA 0.663 53.702 53.050 -0.018 0.000 0.846 176 N CB 1.508 39.975 38.487 -0.034 0.000 1.050 176 N HN 0.219 nan 8.380 nan 0.000 0.502 177 G N 0.233 108.952 108.800 -0.135 0.000 2.179 177 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 177 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 177 G C 0.124 174.552 174.900 -0.787 0.000 0.977 177 G CA 0.020 44.915 45.100 -0.341 0.000 0.641 177 G HN 0.193 nan 8.290 nan 0.000 0.533 178 V N 1.197 120.720 119.914 -0.651 0.000 2.530 178 V HA 0.566 4.686 4.120 0.000 0.000 0.282 178 V C 1.394 177.158 176.094 -0.550 0.000 1.048 178 V CA 0.969 62.859 62.300 -0.684 0.000 0.997 178 V CB 1.464 32.964 31.823 -0.539 0.000 0.987 178 V HN 0.540 nan 8.190 nan 0.000 0.477 179 S N 4.497 119.949 115.700 -0.414 0.000 2.591 179 S HA 0.310 4.780 4.470 0.000 0.000 0.235 179 S C 0.725 175.255 174.600 -0.118 0.000 1.074 179 S CA -0.052 58.077 58.200 -0.119 0.000 0.925 179 S CB 0.281 63.505 63.200 0.041 0.000 0.818 179 S HN 0.727 nan 8.310 nan 0.000 0.535 180 R N -0.242 120.149 120.500 -0.182 0.000 2.561 180 R HA 0.507 4.847 4.340 0.000 0.000 0.266 180 R C -2.276 173.915 176.300 -0.181 0.000 1.091 180 R CA -0.538 55.480 56.100 -0.137 0.000 0.927 180 R CB 1.165 31.420 30.300 -0.076 0.000 1.240 180 R HN 0.288 nan 8.270 nan 0.000 0.449 181 I N 4.732 125.203 120.570 -0.165 0.000 2.365 181 I HA 0.314 4.484 4.170 0.000 0.000 0.291 181 I C -0.190 175.869 176.117 -0.096 0.000 1.004 181 I CA 0.004 61.192 61.300 -0.186 0.000 1.311 181 I CB 1.409 39.276 38.000 -0.222 0.000 1.401 181 I HN 0.449 nan 8.210 nan 0.000 0.491 182 I N 7.482 128.007 120.570 -0.076 0.000 2.359 182 I HA 0.216 4.386 4.170 0.000 0.000 0.284 182 I C -0.798 175.335 176.117 0.026 0.000 1.018 182 I CA -0.797 60.496 61.300 -0.012 0.000 1.173 182 I CB 1.141 39.134 38.000 -0.012 0.000 1.326 182 I HN 0.276 nan 8.210 nan 0.000 0.462 183 L N 8.187 129.448 121.223 0.063 0.000 2.278 183 L HA 0.398 4.738 4.340 0.000 0.000 0.287 183 L C 0.513 177.446 176.870 0.106 0.000 1.072 183 L CA 0.356 55.253 54.840 0.095 0.000 0.819 183 L CB 0.739 42.878 42.059 0.132 0.000 1.176 183 L HN 0.656 nan 8.230 nan 0.000 0.435 184 T N 1.734 116.355 114.554 0.113 0.000 2.943 184 T HA 0.971 5.322 4.350 0.000 0.000 0.284 184 T C 0.047 174.802 174.700 0.092 0.000 1.015 184 T CA -0.302 61.879 62.100 0.135 0.000 1.042 184 T CB 1.848 70.839 68.868 0.206 0.000 1.055 184 T HN 0.868 nan 8.240 nan 0.000 0.500 185 G N -0.431 108.409 108.800 0.066 0.000 2.623 185 G HA2 0.462 4.422 3.960 0.000 0.000 0.290 185 G HA3 0.462 4.422 3.960 0.000 0.000 0.290 185 G C 0.426 175.303 174.900 -0.037 0.000 1.437 185 G CA -0.149 44.954 45.100 0.004 0.000 0.798 185 G HN 0.974 nan 8.290 nan 0.000 0.488 186 S N -1.411 114.245 115.700 -0.073 0.000 2.446 186 S HA 0.343 4.813 4.470 0.000 0.000 0.225 186 S C 1.989 176.544 174.600 -0.076 0.000 1.016 186 S CA 1.365 59.505 58.200 -0.101 0.000 0.943 186 S CB 0.043 63.178 63.200 -0.109 0.000 0.786 186 S HN 2.718 nan 8.310 nan 0.000 0.508 187 G N 0.658 109.398 108.800 -0.101 0.000 2.241 187 G HA2 0.174 4.134 3.960 0.000 0.000 0.244 187 G HA3 0.174 4.134 3.960 0.000 0.000 0.244 187 G C 1.205 176.142 174.900 0.062 0.000 0.998 187 G CA 0.258 45.306 45.100 -0.086 0.000 0.621 187 G HN 1.885 nan 8.290 nan 0.000 0.519 188 G N 0.034 108.829 108.800 -0.009 0.000 2.796 188 G HA2 0.130 4.090 3.960 0.000 0.000 0.226 188 G HA3 0.130 4.090 3.960 0.000 0.000 0.226 188 G C -0.705 174.129 174.900 -0.110 0.000 1.381 188 G CA 0.433 45.505 45.100 -0.047 0.000 0.867 188 G HN 0.900 nan 8.290 nan 0.000 0.552 189 P HA 0.082 nan 4.420 nan 0.000 0.226 189 P C 0.868 177.861 177.300 -0.512 0.000 1.153 189 P CA 1.267 64.057 63.100 -0.517 0.000 0.777 189 P CB -0.056 31.143 31.700 -0.835 0.000 0.794 190 F N -0.947 118.988 119.950 -0.024 0.000 2.708 190 F HA 0.401 4.928 4.527 0.000 0.000 0.300 190 F C 2.143 178.013 175.800 0.117 0.000 1.118 190 F CA -0.852 57.111 58.000 -0.061 0.000 1.307 190 F CB -0.628 38.133 39.000 -0.398 0.000 0.986 190 F HN -0.236 nan 8.300 nan 0.000 0.522 191 R N 1.163 121.814 120.500 0.252 0.000 2.127 191 R HA -0.132 4.208 4.340 0.000 0.000 0.238 191 R C 0.944 177.366 176.300 0.203 0.000 1.134 191 R CA 1.858 58.127 56.100 0.281 0.000 0.975 191 R CB 0.055 30.476 30.300 0.201 0.000 0.865 191 R HN 0.370 nan 8.270 nan 0.000 0.447 192 E N -0.924 119.377 120.200 0.168 0.000 2.601 192 E HA 0.083 4.433 4.350 0.000 0.000 0.219 192 E C -0.655 176.032 176.600 0.145 0.000 0.964 192 E CA -0.145 56.331 56.400 0.127 0.000 1.050 192 E CB 1.271 31.020 29.700 0.081 0.000 1.068 192 E HN 0.147 nan 8.360 nan 0.000 0.496 193 T N 4.479 119.166 114.554 0.222 0.000 2.867 193 T HA 0.073 4.423 4.350 0.000 0.000 0.297 193 T C -2.291 172.554 174.700 0.242 0.000 0.989 193 T CA -1.008 61.235 62.100 0.238 0.000 1.159 193 T CB 0.373 69.412 68.868 0.285 0.000 0.928 193 T HN -0.006 nan 8.240 nan 0.000 0.538 194 P HA 0.070 nan 4.420 nan 0.000 0.262 194 P C 1.061 178.390 177.300 0.048 0.000 1.182 194 P CA -0.066 63.070 63.100 0.060 0.000 0.761 194 P CB 0.549 32.271 31.700 0.037 0.000 0.795 195 L N 2.444 123.569 121.223 -0.162 0.000 2.129 195 L HA -0.231 4.109 4.340 0.000 0.000 0.212 195 L C 2.376 179.138 176.870 -0.179 0.000 1.087 195 L CA 2.313 56.870 54.840 -0.471 0.000 0.757 195 L CB -0.954 40.803 42.059 -0.503 0.000 0.896 195 L HN 0.457 nan 8.230 nan 0.000 0.434 196 S N -1.410 114.252 115.700 -0.063 0.000 2.507 196 S HA -0.190 4.280 4.470 0.000 0.000 0.235 196 S C 1.702 176.328 174.600 0.044 0.000 0.988 196 S CA 0.649 58.840 58.200 -0.014 0.000 0.944 196 S CB -0.119 63.071 63.200 -0.017 0.000 0.762 196 S HN 0.510 nan 8.310 nan 0.000 0.526 197 Q N -0.863 118.994 119.800 0.094 0.000 2.408 197 Q HA 0.247 4.587 4.340 0.000 0.000 0.205 197 Q C 0.884 176.939 176.000 0.092 0.000 0.919 197 Q CA 0.058 55.910 55.803 0.080 0.000 0.932 197 Q CB -0.110 28.657 28.738 0.049 0.000 1.058 197 Q HN 0.526 nan 8.270 nan 0.000 0.517 198 F N 0.827 120.697 119.950 -0.133 0.000 2.091 198 F HA -0.277 4.250 4.527 0.000 0.000 0.299 198 F C 2.544 178.323 175.800 -0.034 0.000 1.103 198 F CA 1.749 59.668 58.000 -0.135 0.000 1.228 198 F CB -0.812 38.184 39.000 -0.006 0.000 0.984 198 F HN 0.079 nan 8.300 nan 0.000 0.477 199 S N -0.701 115.109 115.700 0.183 0.000 2.442 199 S HA -0.175 4.295 4.470 0.000 0.000 0.236 199 S C 1.018 175.668 174.600 0.083 0.000 1.007 199 S CA 1.514 59.788 58.200 0.123 0.000 0.965 199 S CB -0.561 62.690 63.200 0.084 0.000 0.773 199 S HN 0.431 nan 8.310 nan 0.000 0.504 200 D N 0.643 121.061 120.400 0.030 0.000 2.369 200 D HA 0.244 4.884 4.640 0.000 0.000 0.211 200 D C -0.173 176.109 176.300 -0.030 0.000 1.077 200 D CA -0.207 53.800 54.000 0.012 0.000 0.842 200 D CB 0.092 40.894 40.800 0.004 0.000 0.947 200 D HN 0.173 nan 8.370 nan 0.000 0.509 201 V N 2.185 122.016 119.914 -0.139 0.000 2.617 201 V HA 0.083 4.203 4.120 0.000 0.000 0.304 201 V C 1.062 177.199 176.094 0.071 0.000 1.040 201 V CA 0.250 62.390 62.300 -0.266 0.000 1.149 201 V CB 0.463 31.735 31.823 -0.918 0.000 0.914 201 V HN 0.329 nan 8.190 nan 0.000 0.487 202 T N 3.536 118.132 114.554 0.071 0.000 2.934 202 T HA 0.384 4.734 4.350 0.000 0.000 0.283 202 T C -1.747 173.026 174.700 0.122 0.000 1.005 202 T CA -2.107 60.046 62.100 0.088 0.000 1.041 202 T CB 1.648 70.521 68.868 0.008 0.000 1.042 202 T HN 0.410 nan 8.240 nan 0.000 0.505 203 P HA -0.090 nan 4.420 nan 0.000 0.220 203 P C 0.826 178.130 177.300 0.006 0.000 1.144 203 P CA 0.948 63.891 63.100 -0.262 0.000 0.800 203 P CB 0.066 31.508 31.700 -0.431 0.000 0.772 204 D N -0.591 119.813 120.400 0.007 0.000 2.077 204 D HA -0.137 4.503 4.640 0.000 0.000 0.197 204 D C 1.991 178.331 176.300 0.068 0.000 0.983 204 D CA 1.157 55.172 54.000 0.026 0.000 0.841 204 D CB -0.816 39.987 40.800 0.005 0.000 0.992 204 D HN 0.186 nan 8.370 nan 0.000 0.450 205 Q N 0.361 120.227 119.800 0.111 0.000 2.290 205 Q HA -0.120 4.220 4.340 0.000 0.000 0.211 205 Q C 0.648 176.725 176.000 0.128 0.000 0.991 205 Q CA 1.443 57.351 55.803 0.175 0.000 0.893 205 Q CB -0.077 28.851 28.738 0.317 0.000 0.913 205 Q HN 0.207 nan 8.270 nan 0.000 0.428 217 K N 1.756 122.193 120.400 0.062 0.000 2.074 217 K HA -0.048 4.272 4.320 0.000 0.000 0.209 217 K C 1.886 178.531 176.600 0.074 0.000 1.048 217 K CA 1.433 57.766 56.287 0.076 0.000 0.926 217 K CB -0.087 32.445 32.500 0.055 0.000 0.713 217 K HN 0.113 nan 8.250 nan 0.000 0.444 218 I N 0.912 121.512 120.570 0.050 0.000 2.118 218 I HA -0.361 3.809 4.170 0.000 0.000 0.241 218 I C 2.252 178.396 176.117 0.045 0.000 1.070 218 I CA 1.553 62.875 61.300 0.037 0.000 1.327 218 I CB -0.308 37.703 38.000 0.018 0.000 1.034 218 I HN 0.174 nan 8.210 nan 0.000 0.405 219 S N 0.435 116.164 115.700 0.049 0.000 2.359 219 S HA -0.187 4.283 4.470 0.000 0.000 0.223 219 S C 2.023 176.683 174.600 0.100 0.000 1.039 219 S CA 1.632 59.862 58.200 0.050 0.000 1.042 219 S CB -0.857 62.373 63.200 0.051 0.000 0.915 219 S HN 0.271 nan 8.310 nan 0.000 0.439 220 V N 2.697 122.708 119.914 0.160 0.000 2.343 220 V HA -0.181 3.939 4.120 0.000 0.000 0.247 220 V C 2.283 178.490 176.094 0.190 0.000 1.051 220 V CA 1.905 64.354 62.300 0.248 0.000 1.036 220 V CB -0.821 31.187 31.823 0.308 0.000 0.654 220 V HN 0.355 nan 8.190 nan 0.000 0.451 221 D N 0.573 121.047 120.400 0.122 0.000 2.182 221 D HA -0.117 4.524 4.640 0.000 0.000 0.201 221 D C 2.366 178.716 176.300 0.085 0.000 0.986 221 D CA 1.869 55.921 54.000 0.087 0.000 0.847 221 D CB -0.077 40.759 40.800 0.060 0.000 0.942 221 D HN 0.624 nan 8.370 nan 0.000 0.467 222 S N -0.312 115.433 115.700 0.075 0.000 2.501 222 S HA 0.205 4.676 4.470 0.000 0.000 0.220 222 S C 2.015 176.676 174.600 0.102 0.000 0.997 222 S CA 0.475 58.706 58.200 0.052 0.000 0.919 222 S CB 0.351 63.555 63.200 0.007 0.000 0.778 222 S HN 0.222 nan 8.310 nan 0.000 0.523 223 A N 2.554 125.473 122.820 0.166 0.000 1.898 223 A HA -0.021 4.299 4.320 0.000 0.000 0.216 223 A C 2.453 180.340 177.584 0.505 0.000 1.181 223 A CA 1.867 54.078 52.037 0.291 0.000 0.620 223 A CB -1.366 17.856 19.000 0.370 0.000 0.819 223 A HN 0.682 nan 8.150 nan 0.000 0.442 224 T N -4.994 109.784 114.554 0.374 0.000 3.081 224 T HA 0.227 4.577 4.350 0.000 0.000 0.255 224 T C 0.908 175.782 174.700 0.290 0.000 1.113 224 T CA 0.827 63.098 62.100 0.286 0.000 1.082 224 T CB -0.351 68.532 68.868 0.025 0.000 0.939 224 T HN 0.416 nan 8.240 nan 0.000 0.506 225 M N -0.915 118.796 119.600 0.184 0.000 2.899 225 M HA -0.189 4.291 4.480 0.000 0.000 0.195 225 M C 0.984 177.319 176.300 0.057 0.000 0.603 225 M CA 0.363 55.696 55.300 0.056 0.000 0.712 225 M CB -1.332 31.211 32.600 -0.096 0.000 2.569 225 M HN 0.251 nan 8.290 nan 0.000 0.406 226 M N -0.031 119.608 119.600 0.066 0.000 2.108 226 M HA -0.150 4.330 4.480 0.000 0.000 0.261 226 M C 1.622 177.950 176.300 0.047 0.000 1.066 226 M CA 2.614 57.942 55.300 0.045 0.000 1.107 226 M CB -1.072 31.548 32.600 0.033 0.000 1.356 226 M HN 0.611 nan 8.290 nan 0.000 0.406 227 N N 0.695 119.421 118.700 0.043 0.000 2.049 227 N HA -0.257 4.483 4.740 0.000 0.000 0.198 227 N C 1.546 177.081 175.510 0.042 0.000 1.030 227 N CA 2.219 55.289 53.050 0.034 0.000 0.870 227 N CB -0.129 38.369 38.487 0.018 0.000 1.045 227 N HN 0.063 nan 8.380 nan 0.000 0.434 228 K N -0.371 120.050 120.400 0.035 0.000 2.057 228 K HA 0.106 4.427 4.320 0.000 0.000 0.206 228 K C 1.981 178.653 176.600 0.120 0.000 1.050 228 K CA 1.513 57.834 56.287 0.056 0.000 0.935 228 K CB -1.088 31.421 32.500 0.015 0.000 0.715 228 K HN 0.328 nan 8.250 nan 0.000 0.439 229 G N 0.615 109.468 108.800 0.088 0.000 2.440 229 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 229 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 229 G C 1.292 176.296 174.900 0.172 0.000 1.154 229 G CA 0.882 46.039 45.100 0.095 0.000 0.767 229 G HN 0.211 nan 8.290 nan 0.000 0.552 230 L N 0.793 122.095 121.223 0.131 0.000 2.012 230 L HA -0.054 4.286 4.340 0.000 0.000 0.210 230 L C 2.756 179.750 176.870 0.206 0.000 1.073 230 L CA 1.667 56.593 54.840 0.143 0.000 0.748 230 L CB -0.962 41.153 42.059 0.093 0.000 0.891 230 L HN 0.354 nan 8.230 nan 0.000 0.431 231 E N -1.975 118.344 120.200 0.198 0.000 2.110 231 E HA -0.283 4.067 4.350 0.000 0.000 0.193 231 E C 2.116 178.958 176.600 0.403 0.000 0.988 231 E CA 1.388 57.952 56.400 0.273 0.000 0.804 231 E CB -0.287 29.441 29.700 0.047 0.000 0.745 231 E HN 0.551 nan 8.360 nan 0.000 0.458 232 Y N 1.278 121.686 120.300 0.180 0.000 2.114 232 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 232 Y C 2.056 178.028 175.900 0.121 0.000 1.143 232 Y CA 1.608 59.797 58.100 0.148 0.000 1.135 232 Y CB -0.134 38.384 38.460 0.097 0.000 0.980 232 Y HN -0.082 nan 8.280 nan 0.000 0.499 233 I N 0.639 121.448 120.570 0.398 0.000 2.127 233 I HA -0.343 3.827 4.170 0.000 0.000 0.241 233 I C 2.335 178.560 176.117 0.179 0.000 1.075 233 I CA 2.021 63.480 61.300 0.264 0.000 1.334 233 I CB -0.489 37.680 38.000 0.282 0.000 1.040 233 I HN 0.337 nan 8.210 nan 0.000 0.405 234 E N 0.624 120.936 120.200 0.186 0.000 2.110 234 E HA -0.228 4.122 4.350 0.000 0.000 0.193 234 E C 2.313 178.849 176.600 -0.107 0.000 0.988 234 E CA 1.235 57.685 56.400 0.083 0.000 0.804 234 E CB -0.192 29.535 29.700 0.045 0.000 0.745 234 E HN 0.550 nan 8.360 nan 0.000 0.458 235 A N 1.506 124.290 122.820 -0.059 0.000 1.930 235 A HA -0.161 4.159 4.320 0.000 0.000 0.217 235 A C 2.016 179.566 177.584 -0.057 0.000 1.175 235 A CA 0.920 52.939 52.037 -0.029 0.000 0.627 235 A CB -0.252 18.889 19.000 0.236 0.000 0.815 235 A HN 0.058 nan 8.150 nan 0.000 0.443 236 R N -1.283 119.081 120.500 -0.226 0.000 2.081 236 R HA -0.206 4.134 4.340 0.000 0.000 0.235 236 R C 2.018 178.105 176.300 -0.355 0.000 1.131 236 R CA 1.654 57.538 56.100 -0.360 0.000 0.960 236 R CB -0.551 29.426 30.300 -0.539 0.000 0.856 236 R HN 0.792 nan 8.270 nan 0.000 0.436 237 W N 0.691 121.920 121.300 -0.118 0.000 2.408 237 W HA -0.116 4.544 4.660 0.000 0.000 0.311 237 W C 2.163 178.578 176.519 -0.174 0.000 1.190 237 W CA -0.224 57.053 57.345 -0.112 0.000 1.321 237 W CB -0.664 28.733 29.460 -0.105 0.000 1.143 237 W HN -0.013 nan 8.180 nan 0.000 0.501 238 L N -0.597 120.551 121.223 -0.126 0.000 2.021 238 L HA -0.230 4.110 4.340 0.000 0.000 0.215 238 L C 1.645 178.203 176.870 -0.521 0.000 1.074 238 L CA 1.965 56.503 54.840 -0.504 0.000 0.760 238 L CB -1.244 40.116 42.059 -1.164 0.000 0.889 238 L HN -0.028 nan 8.230 nan 0.000 0.433 239 F N -1.523 118.413 119.950 -0.024 0.000 2.695 239 F HA 0.245 4.772 4.527 0.000 0.000 0.303 239 F C 1.180 176.946 175.800 -0.056 0.000 1.091 239 F CA -0.170 57.804 58.000 -0.042 0.000 1.300 239 F CB -0.630 38.328 39.000 -0.071 0.000 1.071 239 F HN 0.155 nan 8.300 nan 0.000 0.578 240 N N 0.978 119.714 118.700 0.059 0.000 2.756 240 N HA -0.198 4.542 4.740 0.000 0.000 0.248 240 N C -0.600 174.892 175.510 -0.030 0.000 1.062 240 N CA 0.607 53.663 53.050 0.011 0.000 0.696 240 N CB -1.017 37.502 38.487 0.054 0.000 0.946 240 N HN 0.314 nan 8.380 nan 0.000 0.548 241 A N 0.089 122.867 122.820 -0.070 0.000 2.305 241 A HA 0.686 5.006 4.320 0.000 0.000 0.322 241 A C 0.704 178.196 177.584 -0.153 0.000 1.187 241 A CA 0.113 52.095 52.037 -0.092 0.000 0.825 241 A CB 0.809 19.759 19.000 -0.083 0.000 1.164 241 A HN 0.797 nan 8.150 nan 0.000 0.498 242 S N 1.643 117.276 115.700 -0.111 0.000 2.624 242 S HA 0.465 4.936 4.470 0.000 0.000 0.263 242 S C 1.448 175.997 174.600 -0.085 0.000 1.287 242 S CA -0.024 58.114 58.200 -0.104 0.000 0.990 242 S CB 0.903 64.068 63.200 -0.058 0.000 0.950 242 S HN 1.758 nan 8.310 nan 0.000 0.561 243 A N 0.839 123.639 122.820 -0.033 0.000 1.927 243 A HA -0.226 4.094 4.320 0.000 0.000 0.220 243 A C 2.143 179.763 177.584 0.059 0.000 1.185 243 A CA 2.107 54.182 52.037 0.065 0.000 0.639 243 A CB -1.397 17.664 19.000 0.102 0.000 0.820 243 A HN 1.066 nan 8.150 nan 0.000 0.451 244 E N -0.402 119.812 120.200 0.023 0.000 2.347 244 E HA -0.153 4.197 4.350 0.000 0.000 0.196 244 E C 1.380 177.983 176.600 0.005 0.000 1.008 244 E CA 1.005 57.418 56.400 0.023 0.000 0.852 244 E CB -0.220 29.489 29.700 0.015 0.000 0.783 244 E HN 0.754 nan 8.360 nan 0.000 0.505 245 Q N 0.655 120.442 119.800 -0.022 0.000 2.222 245 Q HA 0.327 4.667 4.340 0.000 0.000 0.206 245 Q C -0.302 175.660 176.000 -0.062 0.000 0.877 245 Q CA -0.081 55.694 55.803 -0.046 0.000 0.958 245 Q CB 0.514 29.214 28.738 -0.064 0.000 1.075 245 Q HN 0.374 nan 8.270 nan 0.000 0.483 246 I N 0.458 121.011 120.570 -0.029 0.000 2.607 246 I HA 0.249 4.419 4.170 0.000 0.000 0.290 246 I C -1.417 174.750 176.117 0.083 0.000 1.129 246 I CA -0.651 60.635 61.300 -0.023 0.000 1.042 246 I CB 1.599 39.511 38.000 -0.146 0.000 1.242 246 I HN 0.033 nan 8.210 nan 0.000 0.421 247 E N 6.547 126.792 120.200 0.075 0.000 2.277 247 E HA 0.632 4.982 4.350 0.000 0.000 0.266 247 E C -1.612 175.068 176.600 0.134 0.000 0.901 247 E CA -1.010 55.459 56.400 0.114 0.000 0.782 247 E CB 2.681 32.419 29.700 0.063 0.000 1.228 247 E HN 0.319 nan 8.360 nan 0.000 0.424 248 V N 2.010 122.015 119.914 0.152 0.000 2.427 248 V HA 0.362 4.482 4.120 0.000 0.000 0.286 248 V C -0.458 175.691 176.094 0.091 0.000 1.034 248 V CA -0.704 61.677 62.300 0.135 0.000 0.893 248 V CB 1.441 33.356 31.823 0.153 0.000 0.982 248 V HN 0.547 nan 8.190 nan 0.000 0.452 249 V N 5.655 125.630 119.914 0.101 0.000 2.588 249 V HA 0.433 4.553 4.120 0.000 0.000 0.304 249 V C -0.528 175.647 176.094 0.135 0.000 1.042 249 V CA -0.770 61.605 62.300 0.125 0.000 0.877 249 V CB 1.957 33.885 31.823 0.174 0.000 0.996 249 V HN 0.566 nan 8.190 nan 0.000 0.425 250 L N 4.323 125.615 121.223 0.115 0.000 2.331 250 L HA 0.461 4.801 4.340 0.000 0.000 0.278 250 L C -0.253 176.690 176.870 0.121 0.000 1.106 250 L CA 0.252 55.142 54.840 0.083 0.000 0.824 250 L CB 0.183 42.276 42.059 0.058 0.000 1.142 250 L HN 0.790 nan 8.230 nan 0.000 0.443 251 H N 4.970 123.993 119.070 -0.078 0.000 3.036 251 H HA 0.416 4.972 4.556 0.000 0.000 0.295 251 H C -2.396 172.822 175.328 -0.184 0.000 1.124 251 H CA -2.034 53.859 56.048 -0.258 0.000 1.507 251 H CB 1.445 31.049 29.762 -0.264 0.000 1.591 251 H HN 0.309 nan 8.280 nan 0.000 0.510 252 P HA -0.096 nan 4.420 nan 0.000 0.220 252 P C 0.745 177.819 177.300 -0.377 0.000 1.148 252 P CA 1.055 63.995 63.100 -0.266 0.000 0.803 252 P CB 0.499 32.114 31.700 -0.142 0.000 0.782 253 Q N -1.663 117.765 119.800 -0.620 0.000 2.398 253 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 253 Q C 0.771 176.495 176.000 -0.459 0.000 0.932 253 Q CA 0.327 55.870 55.803 -0.433 0.000 0.916 253 Q CB -0.587 27.994 28.738 -0.263 0.000 1.024 253 Q HN -0.061 nan 8.270 nan 0.000 0.504 254 S N -0.815 114.402 115.700 -0.805 0.000 3.581 254 S HA -0.157 4.313 4.470 0.000 0.000 0.354 254 S C 0.934 175.531 174.600 -0.006 0.000 1.059 254 S CA 0.508 58.547 58.200 -0.268 0.000 1.060 254 S CB -1.776 61.374 63.200 -0.084 0.000 0.908 254 S HN 0.270 nan 8.310 nan 0.000 0.475 255 V N 0.231 120.196 119.914 0.085 0.000 2.379 255 V HA 0.019 4.139 4.120 0.000 0.000 0.243 255 V C 1.358 177.380 176.094 -0.121 0.000 1.035 255 V CA 1.029 63.347 62.300 0.031 0.000 1.035 255 V CB -0.121 31.755 31.823 0.088 0.000 0.673 255 V HN 0.633 nan 8.190 nan 0.000 0.457 256 I N 1.014 121.667 120.570 0.138 0.000 2.533 256 I HA 0.071 4.241 4.170 0.000 0.000 0.284 256 I C 1.265 177.442 176.117 0.101 0.000 1.109 256 I CA 0.658 61.961 61.300 0.004 0.000 1.412 256 I CB 0.145 38.136 38.000 -0.015 0.000 1.396 256 I HN 0.423 nan 8.210 nan 0.000 0.543 257 H N 3.009 122.151 119.070 0.121 0.000 2.547 257 H HA 0.209 4.765 4.556 0.000 0.000 0.272 257 H C 0.412 175.789 175.328 0.081 0.000 0.971 257 H CA -0.007 56.095 56.048 0.090 0.000 1.245 257 H CB 0.755 30.550 29.762 0.055 0.000 1.440 257 H HN 0.670 nan 8.280 nan 0.000 0.540 258 S N -0.749 115.056 115.700 0.175 0.000 2.692 258 S HA 0.318 4.788 4.470 0.000 0.000 0.266 258 S C -1.720 172.916 174.600 0.061 0.000 1.012 258 S CA -0.845 57.423 58.200 0.112 0.000 0.903 258 S CB 0.921 64.178 63.200 0.094 0.000 1.164 258 S HN 0.219 nan 8.310 nan 0.000 0.472 259 M N 0.493 120.103 119.600 0.017 0.000 2.813 259 M HA 0.754 5.234 4.480 0.000 0.000 0.270 259 M C -1.759 174.501 176.300 -0.066 0.000 1.267 259 M CA -0.965 54.328 55.300 -0.012 0.000 0.822 259 M CB 1.815 34.408 32.600 -0.011 0.000 1.671 259 M HN 0.320 nan 8.290 nan 0.000 0.468 260 V N 1.131 121.007 119.914 -0.064 0.000 2.623 260 V HA 0.515 4.635 4.120 0.000 0.000 0.304 260 V C -0.693 175.332 176.094 -0.116 0.000 1.054 260 V CA -0.643 61.559 62.300 -0.163 0.000 0.882 260 V CB 2.220 33.895 31.823 -0.247 0.000 1.002 260 V HN 0.717 nan 8.190 nan 0.000 0.424 261 R N 2.937 123.330 120.500 -0.178 0.000 2.349 261 R HA 0.584 4.924 4.340 0.000 0.000 0.299 261 R C -1.338 174.809 176.300 -0.254 0.000 1.027 261 R CA -0.294 55.748 56.100 -0.097 0.000 0.958 261 R CB 1.358 31.611 30.300 -0.079 0.000 1.047 261 R HN 0.628 nan 8.270 nan 0.000 0.468 262 Y N -0.614 119.631 120.300 -0.091 0.000 2.631 262 Y HA 0.168 4.719 4.550 0.000 0.000 0.328 262 Y C 1.644 177.526 175.900 -0.030 0.000 1.118 262 Y CA -0.521 57.504 58.100 -0.125 0.000 1.206 262 Y CB 1.192 39.589 38.460 -0.106 0.000 1.337 262 Y HN 0.640 nan 8.280 nan 0.000 0.515 263 H N -0.284 118.867 119.070 0.135 0.000 2.421 263 H HA -0.141 4.415 4.556 0.000 0.000 0.298 263 H C 1.044 176.400 175.328 0.047 0.000 1.087 263 H CA 1.171 57.254 56.048 0.057 0.000 1.330 263 H CB 0.280 30.070 29.762 0.046 0.000 1.388 263 H HN 0.678 nan 8.280 nan 0.000 0.526 264 D N -0.716 119.799 120.400 0.193 0.000 2.363 264 D HA -0.001 4.640 4.640 0.000 0.000 0.226 264 D C 1.679 178.018 176.300 0.066 0.000 1.020 264 D CA 0.860 54.918 54.000 0.096 0.000 0.892 264 D CB -0.114 40.719 40.800 0.055 0.000 0.900 264 D HN 0.475 nan 8.370 nan 0.000 0.531 265 G N -0.286 108.564 108.800 0.085 0.000 2.194 265 G HA2 -0.274 3.687 3.960 0.000 0.000 0.236 265 G HA3 -0.274 3.687 3.960 0.000 0.000 0.236 265 G C 0.340 175.263 174.900 0.039 0.000 0.987 265 G CA 0.382 45.511 45.100 0.048 0.000 0.635 265 G HN 0.748 nan 8.290 nan 0.000 0.520 266 S N -0.213 115.519 115.700 0.053 0.000 2.592 266 S HA 0.693 5.163 4.470 0.000 0.000 0.271 266 S C 0.069 174.724 174.600 0.090 0.000 1.326 266 S CA -0.093 58.122 58.200 0.026 0.000 1.024 266 S CB 0.789 63.969 63.200 -0.033 0.000 0.921 266 S HN 0.648 nan 8.310 nan 0.000 0.527 267 I N 2.856 123.452 120.570 0.043 0.000 2.545 267 I HA 0.463 4.633 4.170 0.000 0.000 0.292 267 I C -0.678 175.471 176.117 0.053 0.000 1.040 267 I CA -0.337 61.004 61.300 0.068 0.000 1.068 267 I CB 1.908 39.899 38.000 -0.015 0.000 1.251 267 I HN 0.597 nan 8.210 nan 0.000 0.424 268 L N 5.272 126.565 121.223 0.116 0.000 2.329 268 L HA 0.904 5.244 4.340 0.000 0.000 0.279 268 L C -0.301 176.595 176.870 0.044 0.000 1.014 268 L CA -0.632 54.248 54.840 0.066 0.000 0.814 268 L CB 1.776 43.899 42.059 0.107 0.000 1.257 268 L HN 0.711 nan 8.230 nan 0.000 0.424 269 A N 2.802 125.637 122.820 0.024 0.000 2.454 269 A HA 0.649 4.969 4.320 0.000 0.000 0.302 269 A C -1.358 176.246 177.584 0.033 0.000 1.079 269 A CA -0.533 51.519 52.037 0.025 0.000 0.731 269 A CB 2.258 21.268 19.000 0.016 0.000 1.299 269 A HN 0.586 nan 8.150 nan 0.000 0.413 270 Q N 1.462 121.286 119.800 0.041 0.000 2.316 270 Q HA 0.699 5.039 4.340 0.000 0.000 0.264 270 Q C -1.353 174.641 176.000 -0.009 0.000 0.987 270 Q CA -0.136 55.695 55.803 0.046 0.000 0.852 270 Q CB 1.367 30.149 28.738 0.074 0.000 1.287 270 Q HN 0.807 nan 8.270 nan 0.000 0.448 271 M N 1.139 120.715 119.600 -0.039 0.000 2.716 271 M HA 0.838 5.319 4.480 0.000 0.000 0.307 271 M C 0.068 176.272 176.300 -0.160 0.000 1.223 271 M CA -0.672 54.511 55.300 -0.196 0.000 0.871 271 M CB 2.679 35.261 32.600 -0.030 0.000 1.739 271 M HN 0.823 nan 8.290 nan 0.000 0.475 272 G N -0.081 108.546 108.800 -0.287 0.000 2.335 272 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 272 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 272 G C -1.259 173.669 174.900 0.047 0.000 1.261 272 G CA -0.308 44.781 45.100 -0.019 0.000 0.871 272 G HN 0.793 nan 8.290 nan 0.000 0.491 273 T N -1.636 112.984 114.554 0.110 0.000 2.897 273 T HA 0.649 5.000 4.350 0.000 0.000 0.278 273 T C -1.863 172.914 174.700 0.128 0.000 0.981 273 T CA -1.266 60.881 62.100 0.078 0.000 0.973 273 T CB 1.953 70.829 68.868 0.014 0.000 1.092 273 T HN 0.176 nan 8.240 nan 0.000 0.543 274 P HA 0.106 nan 4.420 nan 0.000 0.239 274 P C -0.047 177.236 177.300 -0.029 0.000 1.184 274 P CA 0.279 63.377 63.100 -0.003 0.000 0.760 274 P CB -0.102 31.590 31.700 -0.013 0.000 0.884 275 D N -0.131 120.266 120.400 -0.004 0.000 2.363 275 D HA -0.013 4.627 4.640 0.000 0.000 0.263 275 D C 1.265 177.554 176.300 -0.019 0.000 1.258 275 D CA 0.187 54.182 54.000 -0.008 0.000 0.907 275 D CB 0.426 41.231 40.800 0.008 0.000 1.107 275 D HN -0.010 nan 8.370 nan 0.000 0.495 276 M N 3.820 123.402 119.600 -0.031 0.000 2.116 276 M HA -0.288 4.192 4.480 0.000 0.000 0.255 276 M C 1.853 178.140 176.300 -0.022 0.000 1.075 276 M CA 1.695 56.974 55.300 -0.036 0.000 1.087 276 M CB 0.104 32.684 32.600 -0.034 0.000 1.340 276 M HN 0.378 nan 8.290 nan 0.000 0.402 277 R N -1.180 119.313 120.500 -0.010 0.000 2.200 277 R HA -0.117 4.223 4.340 0.000 0.000 0.234 277 R C 1.931 178.243 176.300 0.020 0.000 1.127 277 R CA 1.589 57.687 56.100 -0.003 0.000 0.989 277 R CB -0.546 29.757 30.300 0.005 0.000 0.869 277 R HN 0.449 nan 8.270 nan 0.000 0.459 278 T N 1.302 115.874 114.554 0.031 0.000 2.614 278 T HA -0.071 4.279 4.350 0.000 0.000 0.263 278 T C -1.018 173.737 174.700 0.093 0.000 1.055 278 T CA 1.299 63.438 62.100 0.065 0.000 1.162 278 T CB -0.813 68.099 68.868 0.073 0.000 0.863 278 T HN 0.228 nan 8.240 nan 0.000 0.414 279 P HA 0.056 nan 4.420 nan 0.000 0.217 279 P C 1.542 178.893 177.300 0.086 0.000 1.150 279 P CA 1.001 64.156 63.100 0.092 0.000 0.832 279 P CB -0.251 31.467 31.700 0.030 0.000 0.787 280 I N -0.018 120.564 120.570 0.020 0.000 2.226 280 I HA -0.225 3.945 4.170 0.000 0.000 0.245 280 I C 2.518 178.609 176.117 -0.043 0.000 1.100 280 I CA 1.626 62.907 61.300 -0.031 0.000 1.374 280 I CB -0.729 37.234 38.000 -0.062 0.000 1.057 280 I HN -0.081 nan 8.210 nan 0.000 0.413 281 A N -0.305 122.518 122.820 0.005 0.000 1.930 281 A HA -0.229 4.091 4.320 0.000 0.000 0.215 281 A C 2.318 179.949 177.584 0.078 0.000 1.176 281 A CA 1.257 53.302 52.037 0.014 0.000 0.632 281 A CB -0.966 18.068 19.000 0.056 0.000 0.819 281 A HN 0.528 nan 8.150 nan 0.000 0.445 282 H N 0.426 119.530 119.070 0.057 0.000 2.289 282 H HA -0.177 4.379 4.556 0.000 0.000 0.296 282 H C 2.179 177.571 175.328 0.107 0.000 1.091 282 H CA 2.071 58.181 56.048 0.104 0.000 1.274 282 H CB -0.205 29.622 29.762 0.108 0.000 1.364 282 H HN 0.387 nan 8.280 nan 0.000 0.490 283 A N 1.051 123.764 122.820 -0.178 0.000 1.898 283 A HA -0.125 4.195 4.320 0.000 0.000 0.216 283 A C 2.776 180.281 177.584 -0.132 0.000 1.181 283 A CA 1.585 53.469 52.037 -0.255 0.000 0.620 283 A CB -0.638 18.269 19.000 -0.154 0.000 0.819 283 A HN 0.489 nan 8.150 nan 0.000 0.442 284 M N -0.704 118.838 119.600 -0.096 0.000 2.132 284 M HA -0.083 4.397 4.480 0.000 0.000 0.263 284 M C 2.421 178.822 176.300 0.168 0.000 1.065 284 M CA 1.443 56.698 55.300 -0.075 0.000 1.122 284 M CB -0.278 32.089 32.600 -0.389 0.000 1.365 284 M HN 0.452 nan 8.290 nan 0.000 0.411 285 A N -0.814 122.116 122.820 0.183 0.000 2.067 285 A HA -0.069 4.252 4.320 0.000 0.000 0.217 285 A C 0.735 178.394 177.584 0.125 0.000 1.156 285 A CA -0.063 52.121 52.037 0.244 0.000 0.683 285 A CB -0.713 18.409 19.000 0.203 0.000 0.808 285 A HN 0.479 nan 8.150 nan 0.000 0.455 286 Y N 1.692 121.954 120.300 -0.063 0.000 3.036 286 Y HA -0.042 4.508 4.550 0.000 0.000 0.354 286 Y C -1.379 174.536 175.900 0.024 0.000 1.267 286 Y CA -0.230 57.830 58.100 -0.067 0.000 1.606 286 Y CB 0.771 39.139 38.460 -0.153 0.000 1.164 286 Y HN 0.194 nan 8.280 nan 0.000 0.587 287 P HA 0.003 nan 4.420 nan 0.000 0.261 287 P C -0.068 177.047 177.300 -0.309 0.000 1.268 287 P CA 0.468 63.036 63.100 -0.887 0.000 0.833 287 P CB 0.337 31.578 31.700 -0.765 0.000 1.231 288 M N 0.213 119.732 119.600 -0.135 0.000 2.154 288 M HA 0.328 4.808 4.480 0.000 0.000 0.251 288 M C 0.954 177.275 176.300 0.034 0.000 1.200 288 M CA -0.352 54.927 55.300 -0.036 0.000 0.967 288 M CB 0.295 32.882 32.600 -0.021 0.000 1.362 288 M HN -0.178 nan 8.290 nan 0.000 0.522 289 R N 0.111 120.650 120.500 0.064 0.000 2.854 289 R HA 0.828 5.168 4.340 0.000 0.000 0.271 289 R C -1.134 175.232 176.300 0.110 0.000 0.994 289 R CA -0.754 55.413 56.100 0.111 0.000 0.945 289 R CB 1.891 32.263 30.300 0.121 0.000 1.194 289 R HN 0.604 nan 8.270 nan 0.000 0.476 290 V N -2.133 117.865 119.914 0.140 0.000 3.130 290 V HA 0.621 4.741 4.120 0.000 0.000 0.310 290 V C -0.065 176.102 176.094 0.121 0.000 1.158 290 V CA -0.887 61.495 62.300 0.137 0.000 1.029 290 V CB 2.203 34.154 31.823 0.212 0.000 1.057 290 V HN 0.661 nan 8.190 nan 0.000 0.436 291 S N 1.322 117.084 115.700 0.103 0.000 2.584 291 S HA 0.579 5.049 4.470 0.000 0.000 0.273 291 S C 0.317 174.973 174.600 0.092 0.000 1.311 291 S CA -0.087 58.164 58.200 0.086 0.000 1.034 291 S CB 1.204 64.445 63.200 0.070 0.000 0.939 291 S HN 1.080 nan 8.310 nan 0.000 0.513 292 S N 1.395 117.141 115.700 0.076 0.000 2.598 292 S HA 0.458 4.928 4.470 0.000 0.000 0.209 292 S C 0.727 175.358 174.600 0.051 0.000 1.029 292 S CA 0.118 58.358 58.200 0.066 0.000 1.172 292 S CB -0.614 62.620 63.200 0.057 0.000 1.427 292 S HN 1.276 nan 8.310 nan 0.000 0.418 293 G N 0.720 109.549 108.800 0.048 0.000 2.175 293 G HA2 -0.252 3.709 3.960 0.000 0.000 0.265 293 G HA3 -0.252 3.709 3.960 0.000 0.000 0.265 293 G C 0.142 175.062 174.900 0.032 0.000 0.979 293 G CA 0.477 45.600 45.100 0.038 0.000 0.663 293 G HN 0.821 nan 8.290 nan 0.000 0.533 294 V N 1.104 121.039 119.914 0.036 0.000 2.488 294 V HA 0.600 4.720 4.120 0.000 0.000 0.277 294 V C 1.116 177.225 176.094 0.026 0.000 1.046 294 V CA -0.297 62.021 62.300 0.030 0.000 0.986 294 V CB 1.187 33.032 31.823 0.037 0.000 0.989 294 V HN 1.074 nan 8.190 nan 0.000 0.475 295 A N 7.737 130.567 122.820 0.016 0.000 2.491 295 A HA 0.461 4.781 4.320 0.000 0.000 0.261 295 A C -2.041 175.545 177.584 0.004 0.000 1.101 295 A CA -0.924 51.119 52.037 0.009 0.000 0.772 295 A CB -0.535 18.466 19.000 0.001 0.000 1.043 295 A HN 0.737 nan 8.150 nan 0.000 0.501 296 P HA 0.126 nan 4.420 nan 0.000 0.264 296 P C -0.035 177.241 177.300 -0.041 0.000 1.193 296 P CA -0.308 62.795 63.100 0.004 0.000 0.763 296 P CB 0.326 32.042 31.700 0.026 0.000 0.810 297 L N 3.421 124.589 121.223 -0.092 0.000 2.615 297 L HA 0.008 4.348 4.340 0.000 0.000 0.284 297 L C 0.214 176.931 176.870 -0.255 0.000 1.237 297 L CA 0.802 55.509 54.840 -0.223 0.000 0.905 297 L CB -0.246 41.590 42.059 -0.372 0.000 1.149 297 L HN 0.302 nan 8.230 nan 0.000 0.499 298 D N 4.204 124.470 120.400 -0.222 0.000 2.392 298 D HA 0.107 4.747 4.640 0.000 0.000 0.228 298 D C 0.609 176.808 176.300 -0.168 0.000 1.074 298 D CA -0.214 53.715 54.000 -0.119 0.000 0.838 298 D CB 0.481 41.256 40.800 -0.041 0.000 1.067 298 D HN 0.506 nan 8.370 nan 0.000 0.511 299 F N 1.557 121.513 119.950 0.011 0.000 2.546 299 F HA -0.056 4.471 4.527 0.000 0.000 0.298 299 F C 2.398 178.204 175.800 0.010 0.000 1.120 299 F CA 0.215 58.221 58.000 0.010 0.000 1.456 299 F CB 0.136 39.142 39.000 0.010 0.000 1.088 299 F HN 0.450 nan 8.300 nan 0.000 0.572 300 C N -0.320 119.064 119.300 0.140 0.000 2.500 300 C HA -0.029 4.431 4.460 0.000 0.000 0.273 300 C C 2.148 177.166 174.990 0.047 0.000 1.428 300 C CA 0.638 59.707 59.018 0.085 0.000 1.766 300 C CB -0.998 26.778 27.740 0.060 0.000 1.817 300 C HN 0.364 nan 8.230 nan 0.000 0.543 301 K N 0.360 120.771 120.400 0.018 0.000 2.373 301 K HA 0.144 4.464 4.320 0.000 0.000 0.200 301 K C 0.461 177.049 176.600 -0.020 0.000 1.054 301 K CA 0.094 56.377 56.287 -0.007 0.000 1.065 301 K CB 0.652 33.137 32.500 -0.025 0.000 0.886 301 K HN 0.412 nan 8.250 nan 0.000 0.546 302 V N -1.283 118.619 119.914 -0.018 0.000 2.785 302 V HA 0.568 4.688 4.120 0.000 0.000 0.300 302 V C 0.675 176.784 176.094 0.025 0.000 1.062 302 V CA -0.579 61.710 62.300 -0.017 0.000 1.029 302 V CB 1.243 33.048 31.823 -0.029 0.000 1.024 302 V HN 0.146 nan 8.190 nan 0.000 0.477 303 G N 2.154 110.964 108.800 0.017 0.000 2.783 303 G HA2 0.585 4.545 3.960 0.000 0.000 0.182 303 G HA3 0.585 4.545 3.960 0.000 0.000 0.182 303 G C 0.209 175.139 174.900 0.050 0.000 1.516 303 G CA -0.422 44.694 45.100 0.027 0.000 1.079 303 G HN 1.576 nan 8.290 nan 0.000 0.573 304 A N -0.458 122.386 122.820 0.041 0.000 2.362 304 A HA 0.570 4.890 4.320 0.000 0.000 0.276 304 A C 0.081 177.696 177.584 0.052 0.000 1.153 304 A CA -0.330 51.739 52.037 0.053 0.000 0.813 304 A CB -0.175 18.850 19.000 0.042 0.000 1.081 304 A HN 0.458 nan 8.150 nan 0.000 0.507 305 L N 3.172 124.444 121.223 0.083 0.000 2.305 305 L HA 0.488 4.828 4.340 0.000 0.000 0.281 305 L C 0.749 177.613 176.870 -0.011 0.000 1.085 305 L CA -0.313 54.566 54.840 0.064 0.000 0.813 305 L CB 0.935 43.056 42.059 0.102 0.000 1.157 305 L HN 0.864 nan 8.230 nan 0.000 0.436 306 T N -0.904 113.548 114.554 -0.171 0.000 2.916 306 T HA 0.771 5.122 4.350 0.000 0.000 0.292 306 T C -0.738 173.691 174.700 -0.452 0.000 1.055 306 T CA -0.685 61.348 62.100 -0.111 0.000 1.009 306 T CB 1.850 70.709 68.868 -0.015 0.000 1.118 306 T HN 0.214 nan 8.240 nan 0.000 0.497 307 F N -0.339 119.662 119.950 0.086 0.000 2.588 307 F HA 0.785 5.312 4.527 0.000 0.000 0.310 307 F C 0.415 176.247 175.800 0.053 0.000 1.082 307 F CA -0.679 57.364 58.000 0.071 0.000 0.929 307 F CB 2.843 41.855 39.000 0.020 0.000 1.254 307 F HN 0.910 nan 8.300 nan 0.000 0.455 308 T N 0.023 114.717 114.554 0.235 0.000 2.769 308 T HA 0.493 4.843 4.350 0.000 0.000 0.306 308 T C -1.163 173.602 174.700 0.109 0.000 1.400 308 T CA -0.612 61.573 62.100 0.142 0.000 1.007 308 T CB 1.512 70.442 68.868 0.104 0.000 1.392 308 T HN 0.809 nan 8.240 nan 0.000 0.500 309 T N 1.716 116.308 114.554 0.063 0.000 2.909 309 T HA 0.706 5.056 4.350 0.000 0.000 0.286 309 T C -2.739 171.966 174.700 0.008 0.000 1.002 309 T CA -1.619 60.492 62.100 0.019 0.000 1.074 309 T CB 0.833 69.687 68.868 -0.023 0.000 0.984 309 T HN 0.292 nan 8.240 nan 0.000 0.495 310 P HA 0.240 nan 4.420 nan 0.000 0.271 310 P C -0.686 176.587 177.300 -0.046 0.000 1.220 310 P CA -0.249 62.868 63.100 0.029 0.000 0.768 310 P CB 0.341 32.029 31.700 -0.021 0.000 0.848 311 D N 2.437 122.927 120.400 0.151 0.000 2.352 311 D HA 0.019 4.659 4.640 0.000 0.000 0.245 311 D C 0.460 176.828 176.300 0.114 0.000 1.224 311 D CA -0.097 53.917 54.000 0.025 0.000 0.879 311 D CB 0.238 41.040 40.800 0.003 0.000 1.057 311 D HN 0.266 nan 8.370 nan 0.000 0.491 312 Y N 1.880 122.242 120.300 0.103 0.000 2.384 312 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 312 Y C 2.328 178.234 175.900 0.011 0.000 1.152 312 Y CA 0.769 58.915 58.100 0.077 0.000 1.258 312 Y CB -0.448 38.034 38.460 0.037 0.000 0.979 312 Y HN 0.543 nan 8.280 nan 0.000 0.549 313 Q N 0.355 120.216 119.800 0.102 0.000 2.050 313 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 313 Q C 2.480 178.394 176.000 -0.145 0.000 0.980 313 Q CA 1.663 57.449 55.803 -0.029 0.000 0.840 313 Q CB -0.058 28.638 28.738 -0.070 0.000 0.898 313 Q HN 0.436 nan 8.270 nan 0.000 0.424 314 R N -1.090 119.276 120.500 -0.223 0.000 2.090 314 R HA -0.098 4.242 4.340 0.000 0.000 0.228 314 R C -0.050 176.038 176.300 -0.354 0.000 1.110 314 R CA 0.975 56.815 56.100 -0.434 0.000 0.973 314 R CB 0.264 30.218 30.300 -0.577 0.000 0.869 314 R HN 0.189 nan 8.270 nan 0.000 0.440 315 Y N -0.503 119.914 120.300 0.195 0.000 2.747 315 Y HA 0.370 4.921 4.550 0.000 0.000 0.362 315 Y C -2.053 173.951 175.900 0.174 0.000 1.026 315 Y CA -2.888 55.336 58.100 0.207 0.000 1.135 315 Y CB 1.527 40.110 38.460 0.205 0.000 1.175 315 Y HN 0.108 nan 8.280 nan 0.000 0.643 316 P HA -0.110 nan 4.420 nan 0.000 0.219 316 P C 1.323 178.631 177.300 0.014 0.000 1.150 316 P CA 1.229 64.371 63.100 0.070 0.000 0.814 316 P CB 0.348 32.054 31.700 0.011 0.000 0.787 317 C N -0.747 118.578 119.300 0.041 0.000 2.403 317 C HA -0.141 4.319 4.460 0.000 0.000 0.279 317 C C 2.687 177.671 174.990 -0.009 0.000 1.269 317 C CA 0.693 59.715 59.018 0.007 0.000 1.774 317 C CB -1.911 25.842 27.740 0.023 0.000 1.993 317 C HN 0.227 nan 8.230 nan 0.000 0.496 318 L N 0.740 121.992 121.223 0.048 0.000 2.027 318 L HA -0.168 4.173 4.340 0.000 0.000 0.206 318 L C 2.668 179.432 176.870 -0.178 0.000 1.074 318 L CA 1.969 56.816 54.840 0.012 0.000 0.745 318 L CB -0.638 41.536 42.059 0.191 0.000 0.898 318 L HN 0.388 nan 8.230 nan 0.000 0.433 319 K N -0.138 120.053 120.400 -0.348 0.000 2.147 319 K HA -0.247 4.073 4.320 0.000 0.000 0.205 319 K C 2.030 178.429 176.600 -0.335 0.000 1.049 319 K CA 1.339 57.242 56.287 -0.640 0.000 0.936 319 K CB -0.127 31.841 32.500 -0.887 0.000 0.722 319 K HN 0.168 nan 8.250 nan 0.000 0.446 320 L N 0.660 121.761 121.223 -0.204 0.000 2.072 320 L HA 0.056 4.396 4.340 0.000 0.000 0.205 320 L C 2.178 178.980 176.870 -0.113 0.000 1.079 320 L CA 1.984 56.745 54.840 -0.132 0.000 0.752 320 L CB -0.866 41.142 42.059 -0.085 0.000 0.906 320 L HN 0.222 nan 8.230 nan 0.000 0.436 321 A N -0.063 122.690 122.820 -0.111 0.000 1.908 321 A HA -0.203 4.118 4.320 0.000 0.000 0.218 321 A C 2.280 179.780 177.584 -0.140 0.000 1.181 321 A CA 2.230 54.219 52.037 -0.079 0.000 0.627 321 A CB -0.914 18.056 19.000 -0.050 0.000 0.818 321 A HN 0.526 nan 8.150 nan 0.000 0.445 322 I N -0.205 120.179 120.570 -0.310 0.000 2.179 322 I HA -0.238 3.933 4.170 0.000 0.000 0.242 322 I C 1.917 177.944 176.117 -0.150 0.000 1.088 322 I CA 1.490 62.561 61.300 -0.382 0.000 1.357 322 I CB -0.495 37.202 38.000 -0.504 0.000 1.051 322 I HN 0.234 nan 8.210 nan 0.000 0.409 323 D N 1.128 121.442 120.400 -0.143 0.000 2.123 323 D HA -0.177 4.463 4.640 0.000 0.000 0.196 323 D C 2.249 178.530 176.300 -0.030 0.000 0.992 323 D CA 1.667 55.619 54.000 -0.080 0.000 0.833 323 D CB -0.230 40.516 40.800 -0.089 0.000 0.954 323 D HN 0.366 nan 8.370 nan 0.000 0.455 324 A N 0.361 123.167 122.820 -0.023 0.000 1.877 324 A HA -0.198 4.122 4.320 0.000 0.000 0.216 324 A C 2.534 180.150 177.584 0.053 0.000 1.186 324 A CA 1.518 53.564 52.037 0.015 0.000 0.620 324 A CB -1.212 17.799 19.000 0.019 0.000 0.822 324 A HN 0.407 nan 8.150 nan 0.000 0.443 325 C N 0.147 119.492 119.300 0.074 0.000 2.398 325 C HA -0.163 4.297 4.460 0.000 0.000 0.276 325 C C 2.625 177.666 174.990 0.085 0.000 1.222 325 C CA 1.623 60.716 59.018 0.124 0.000 1.746 325 C CB -1.535 26.333 27.740 0.213 0.000 2.039 325 C HN 0.655 nan 8.230 nan 0.000 0.470 326 N N 0.802 119.534 118.700 0.055 0.000 2.309 326 N HA -0.044 4.696 4.740 0.000 0.000 0.182 326 N C 1.685 177.217 175.510 0.035 0.000 1.018 326 N CA 1.507 54.578 53.050 0.035 0.000 0.876 326 N CB -0.498 38.001 38.487 0.019 0.000 0.972 326 N HN 0.664 nan 8.380 nan 0.000 0.434 327 A N 0.021 122.864 122.820 0.038 0.000 2.123 327 A HA 0.436 4.756 4.320 0.000 0.000 0.214 327 A C 1.092 178.711 177.584 0.058 0.000 1.152 327 A CA 1.019 53.078 52.037 0.037 0.000 0.728 327 A CB -0.248 18.767 19.000 0.025 0.000 0.814 327 A HN 0.408 nan 8.150 nan 0.000 0.464 328 G N -1.875 106.977 108.800 0.087 0.000 2.462 328 G HA2 -0.105 3.855 3.960 0.000 0.000 0.685 328 G HA3 -0.105 3.855 3.960 0.000 0.000 0.685 328 G C 0.133 175.114 174.900 0.135 0.000 1.295 328 G CA 0.121 45.295 45.100 0.124 0.000 0.941 328 G HN 0.156 nan 8.290 nan 0.000 0.554 329 Q N -0.622 119.266 119.800 0.145 0.000 2.172 329 Q HA 0.156 4.496 4.340 0.000 0.000 0.200 329 Q C 3.020 179.052 176.000 0.054 0.000 0.964 329 Q CA 2.330 58.198 55.803 0.109 0.000 0.855 329 Q CB -0.277 28.497 28.738 0.061 0.000 0.918 329 Q HN 1.099 nan 8.270 nan 0.000 0.444 330 A N 0.598 123.445 122.820 0.045 0.000 1.908 330 A HA -0.181 4.139 4.320 0.000 0.000 0.218 330 A C 2.219 179.821 177.584 0.030 0.000 1.181 330 A CA 1.714 53.768 52.037 0.028 0.000 0.627 330 A CB -0.947 18.068 19.000 0.025 0.000 0.818 330 A HN 0.489 nan 8.150 nan 0.000 0.445 331 A N -0.319 122.525 122.820 0.040 0.000 1.877 331 A HA -0.105 4.215 4.320 0.000 0.000 0.216 331 A C 2.484 180.091 177.584 0.038 0.000 1.186 331 A CA 2.662 54.720 52.037 0.034 0.000 0.620 331 A CB -1.456 17.566 19.000 0.035 0.000 0.822 331 A HN 0.795 nan 8.150 nan 0.000 0.443 332 T N -3.255 111.336 114.554 0.061 0.000 2.821 332 T HA -0.126 4.224 4.350 0.000 0.000 0.267 332 T C 1.818 176.542 174.700 0.039 0.000 1.046 332 T CA 2.058 64.198 62.100 0.067 0.000 1.139 332 T CB -1.038 67.904 68.868 0.123 0.000 0.871 332 T HN 0.316 nan 8.240 nan 0.000 0.454 333 T N 2.338 116.907 114.554 0.025 0.000 2.652 333 T HA 0.040 4.390 4.350 0.000 0.000 0.267 333 T C 2.495 177.198 174.700 0.005 0.000 1.039 333 T CA 1.487 63.589 62.100 0.003 0.000 1.153 333 T CB -0.966 67.897 68.868 -0.007 0.000 0.863 333 T HN 0.609 nan 8.240 nan 0.000 0.428 334 A N 1.268 124.094 122.820 0.010 0.000 1.908 334 A HA -0.072 4.249 4.320 0.000 0.000 0.218 334 A C 2.251 179.839 177.584 0.007 0.000 1.181 334 A CA 1.485 53.526 52.037 0.007 0.000 0.627 334 A CB -0.835 18.169 19.000 0.007 0.000 0.818 334 A HN 0.405 nan 8.150 nan 0.000 0.445 335 L N 0.498 121.728 121.223 0.011 0.000 2.017 335 L HA -0.160 4.180 4.340 0.000 0.000 0.208 335 L C 2.001 178.877 176.870 0.010 0.000 1.073 335 L CA 2.635 57.480 54.840 0.009 0.000 0.745 335 L CB -1.095 40.972 42.059 0.013 0.000 0.894 335 L HN 0.492 nan 8.230 nan 0.000 0.432 336 N N -0.136 118.572 118.700 0.014 0.000 2.036 336 N HA -0.229 4.512 4.740 0.000 0.000 0.195 336 N C 1.809 177.323 175.510 0.008 0.000 1.037 336 N CA 2.181 55.238 53.050 0.012 0.000 0.855 336 N CB -0.412 38.079 38.487 0.006 0.000 1.033 336 N HN 0.514 nan 8.380 nan 0.000 0.423 337 A N 0.107 122.930 122.820 0.004 0.000 1.902 337 A HA 0.050 4.370 4.320 0.000 0.000 0.217 337 A C 2.366 179.954 177.584 0.006 0.000 1.181 337 A CA 2.053 54.092 52.037 0.004 0.000 0.623 337 A CB -1.326 17.675 19.000 0.002 0.000 0.818 337 A HN 0.474 nan 8.150 nan 0.000 0.443 338 A N 0.406 123.229 122.820 0.005 0.000 1.883 338 A HA -0.267 4.053 4.320 0.000 0.000 0.217 338 A C 1.974 179.562 177.584 0.006 0.000 1.186 338 A CA 2.290 54.329 52.037 0.004 0.000 0.624 338 A CB -0.881 18.119 19.000 -0.001 0.000 0.822 338 A HN 0.663 nan 8.150 nan 0.000 0.444 339 N N -0.203 118.501 118.700 0.005 0.000 2.104 339 N HA -0.189 4.551 4.740 0.000 0.000 0.190 339 N C 1.665 177.188 175.510 0.021 0.000 1.024 339 N CA 1.809 54.864 53.050 0.008 0.000 0.853 339 N CB -0.216 38.275 38.487 0.008 0.000 1.008 339 N HN 0.504 nan 8.380 nan 0.000 0.424 340 E N 0.206 120.419 120.200 0.022 0.000 2.065 340 E HA -0.208 4.142 4.350 0.000 0.000 0.201 340 E C 1.957 178.576 176.600 0.033 0.000 1.016 340 E CA 1.062 57.478 56.400 0.027 0.000 0.818 340 E CB -0.307 29.405 29.700 0.019 0.000 0.749 340 E HN 0.485 nan 8.360 nan 0.000 0.453 341 I N 0.858 121.443 120.570 0.026 0.000 2.202 341 I HA -0.180 3.991 4.170 0.000 0.000 0.242 341 I C 2.619 178.759 176.117 0.038 0.000 1.091 341 I CA 0.863 62.180 61.300 0.027 0.000 1.368 341 I CB -1.316 36.695 38.000 0.018 0.000 1.058 341 I HN 0.023 nan 8.210 nan 0.000 0.410 342 S N 0.550 116.270 115.700 0.034 0.000 2.359 342 S HA -0.146 4.324 4.470 0.000 0.000 0.223 342 S C 2.202 176.852 174.600 0.083 0.000 1.039 342 S CA 1.627 59.851 58.200 0.040 0.000 1.042 342 S CB -0.194 63.012 63.200 0.010 0.000 0.915 342 S HN 0.224 nan 8.310 nan 0.000 0.439 343 V N 1.959 121.927 119.914 0.089 0.000 2.307 343 V HA -0.161 3.960 4.120 0.000 0.000 0.245 343 V C 2.373 178.572 176.094 0.176 0.000 1.045 343 V CA 1.964 64.359 62.300 0.157 0.000 1.024 343 V CB -0.580 31.317 31.823 0.123 0.000 0.651 343 V HN 0.512 nan 8.190 nan 0.000 0.449 344 M N -0.079 119.583 119.600 0.102 0.000 2.108 344 M HA -0.211 4.269 4.480 0.000 0.000 0.261 344 M C 2.345 178.685 176.300 0.066 0.000 1.066 344 M CA 2.226 57.567 55.300 0.069 0.000 1.107 344 M CB -0.634 31.992 32.600 0.043 0.000 1.356 344 M HN 0.416 nan 8.290 nan 0.000 0.406 345 A N -0.196 122.673 122.820 0.082 0.000 1.972 345 A HA -0.186 4.134 4.320 0.000 0.000 0.219 345 A C 1.940 179.597 177.584 0.122 0.000 1.169 345 A CA 1.289 53.373 52.037 0.079 0.000 0.635 345 A CB -0.853 18.191 19.000 0.073 0.000 0.810 345 A HN 0.548 nan 8.150 nan 0.000 0.446 346 F N -0.036 119.932 119.950 0.031 0.000 2.163 346 F HA -0.027 4.501 4.527 0.000 0.000 0.297 346 F C 1.678 177.513 175.800 0.057 0.000 1.094 346 F CA 0.995 59.026 58.000 0.052 0.000 1.290 346 F CB -0.256 38.789 39.000 0.075 0.000 1.017 346 F HN 0.122 nan 8.300 nan 0.000 0.483 347 L N 0.647 121.777 121.223 -0.155 0.000 2.083 347 L HA -0.164 4.176 4.340 0.000 0.000 0.209 347 L C 1.380 178.131 176.870 -0.198 0.000 1.083 347 L CA 1.667 56.355 54.840 -0.254 0.000 0.752 347 L CB -1.403 40.624 42.059 -0.054 0.000 0.899 347 L HN 0.092 nan 8.230 nan 0.000 0.433 348 D N -0.887 119.452 120.400 -0.102 0.000 2.336 348 D HA 0.034 4.674 4.640 0.000 0.000 0.229 348 D C 0.704 176.959 176.300 -0.075 0.000 1.061 348 D CA 0.317 54.275 54.000 -0.069 0.000 0.875 348 D CB -0.044 40.740 40.800 -0.026 0.000 0.904 348 D HN 0.109 nan 8.370 nan 0.000 0.525 349 S N -0.690 114.937 115.700 -0.121 0.000 3.812 349 S HA -0.204 4.266 4.470 0.000 0.000 0.341 349 S C 1.124 175.712 174.600 -0.020 0.000 1.057 349 S CA 0.433 58.581 58.200 -0.086 0.000 1.015 349 S CB -1.384 61.772 63.200 -0.073 0.000 0.893 349 S HN 0.438 nan 8.310 nan 0.000 0.476 350 K N -0.425 119.981 120.400 0.010 0.000 2.425 350 K HA 0.374 4.695 4.320 0.000 0.000 0.201 350 K C 0.475 177.115 176.600 0.066 0.000 1.128 350 K CA 0.876 57.183 56.287 0.033 0.000 1.000 350 K CB 0.515 33.032 32.500 0.028 0.000 0.961 350 K HN 0.702 nan 8.250 nan 0.000 0.555 351 I N -2.533 118.108 120.570 0.118 0.000 2.913 351 I HA 0.445 4.615 4.170 0.000 0.000 0.302 351 I C -0.962 175.314 176.117 0.265 0.000 1.246 351 I CA -1.367 60.023 61.300 0.150 0.000 1.010 351 I CB 1.670 39.743 38.000 0.122 0.000 1.259 351 I HN -0.366 nan 8.210 nan 0.000 0.434 352 R N 2.125 122.737 120.500 0.186 0.000 2.585 352 R HA 0.170 4.511 4.340 0.000 0.000 0.275 352 R C 0.556 176.937 176.300 0.135 0.000 1.018 352 R CA -0.034 56.186 56.100 0.201 0.000 1.072 352 R CB -0.241 30.121 30.300 0.102 0.000 0.953 352 R HN 0.739 nan 8.270 nan 0.000 0.419 353 F N 1.998 121.868 119.950 -0.133 0.000 2.111 353 F HA -0.343 4.185 4.527 0.000 0.000 0.300 353 F C 2.052 177.631 175.800 -0.367 0.000 1.088 353 F CA 2.606 60.155 58.000 -0.752 0.000 1.243 353 F CB -0.480 38.106 39.000 -0.690 0.000 0.996 353 F HN 0.575 nan 8.300 nan 0.000 0.483 354 T N -0.826 113.646 114.554 -0.136 0.000 3.035 354 T HA -0.124 4.226 4.350 0.000 0.000 0.268 354 T C 1.550 176.165 174.700 -0.140 0.000 1.109 354 T CA 1.482 63.510 62.100 -0.120 0.000 1.119 354 T CB -0.508 68.401 68.868 0.068 0.000 0.900 354 T HN 0.338 nan 8.240 nan 0.000 0.503 355 D N 0.935 121.269 120.400 -0.110 0.000 2.178 355 D HA 0.000 4.640 4.640 0.000 0.000 0.202 355 D C 2.025 178.254 176.300 -0.119 0.000 0.974 355 D CA 0.662 54.615 54.000 -0.078 0.000 0.841 355 D CB -0.259 40.532 40.800 -0.015 0.000 0.953 355 D HN 0.465 nan 8.370 nan 0.000 0.478 356 I N 1.390 121.838 120.570 -0.204 0.000 2.091 356 I HA -0.313 3.857 4.170 0.000 0.000 0.240 356 I C 2.549 178.582 176.117 -0.141 0.000 1.046 356 I CA 1.431 62.620 61.300 -0.186 0.000 1.306 356 I CB -0.251 37.566 38.000 -0.305 0.000 1.018 356 I HN -0.006 nan 8.210 nan 0.000 0.404 357 E N 0.580 120.678 120.200 -0.169 0.000 2.058 357 E HA -0.251 4.099 4.350 0.000 0.000 0.194 357 E C 2.325 178.880 176.600 -0.074 0.000 0.997 357 E CA 2.029 58.365 56.400 -0.107 0.000 0.801 357 E CB -0.235 29.405 29.700 -0.099 0.000 0.746 357 E HN 0.399 nan 8.360 nan 0.000 0.450 358 V N 0.961 120.833 119.914 -0.070 0.000 2.295 358 V HA -0.244 3.876 4.120 0.000 0.000 0.246 358 V C 2.402 178.475 176.094 -0.036 0.000 1.049 358 V CA 1.703 63.975 62.300 -0.047 0.000 1.024 358 V CB -0.391 31.409 31.823 -0.039 0.000 0.648 358 V HN 0.258 nan 8.190 nan 0.000 0.447 359 I N 1.117 121.666 120.570 -0.035 0.000 2.087 359 I HA -0.321 3.849 4.170 0.000 0.000 0.240 359 I C 2.507 178.610 176.117 -0.023 0.000 1.054 359 I CA 2.419 63.705 61.300 -0.023 0.000 1.311 359 I CB -0.933 37.056 38.000 -0.018 0.000 1.024 359 I HN 0.388 nan 8.210 nan 0.000 0.402 360 N N 0.640 119.321 118.700 -0.031 0.000 2.061 360 N HA -0.243 4.497 4.740 0.000 0.000 0.193 360 N C 1.896 177.391 175.510 -0.025 0.000 1.030 360 N CA 1.516 54.550 53.050 -0.027 0.000 0.856 360 N CB -0.569 37.897 38.487 -0.034 0.000 1.023 360 N HN 0.371 nan 8.380 nan 0.000 0.424 361 R N 0.295 120.775 120.500 -0.033 0.000 2.115 361 R HA 0.000 4.340 4.340 0.000 0.000 0.230 361 R C 1.623 177.909 176.300 -0.023 0.000 1.111 361 R CA 1.366 57.447 56.100 -0.031 0.000 0.976 361 R CB -0.165 30.111 30.300 -0.039 0.000 0.870 361 R HN 0.128 nan 8.270 nan 0.000 0.445 362 T N 0.147 114.689 114.554 -0.021 0.000 2.777 362 T HA -0.067 4.283 4.350 0.000 0.000 0.266 362 T C 1.753 176.447 174.700 -0.011 0.000 1.040 362 T CA 1.357 63.448 62.100 -0.015 0.000 1.141 362 T CB -0.029 68.831 68.868 -0.013 0.000 0.868 362 T HN 0.025 nan 8.240 nan 0.000 0.444 363 V N 1.275 121.183 119.914 -0.010 0.000 2.270 363 V HA -0.133 3.987 4.120 0.000 0.000 0.245 363 V C 2.678 178.769 176.094 -0.005 0.000 1.043 363 V CA 1.278 63.575 62.300 -0.006 0.000 1.014 363 V CB -0.711 31.110 31.823 -0.004 0.000 0.645 363 V HN 0.296 nan 8.190 nan 0.000 0.447 364 V N 0.097 120.007 119.914 -0.007 0.000 2.324 364 V HA -0.292 3.828 4.120 0.000 0.000 0.250 364 V C 2.258 178.349 176.094 -0.005 0.000 1.060 364 V CA 2.183 64.480 62.300 -0.005 0.000 1.042 364 V CB -0.709 31.109 31.823 -0.009 0.000 0.650 364 V HN 0.644 nan 8.190 nan 0.000 0.450 365 E N -0.106 120.089 120.200 -0.009 0.000 2.478 365 E HA 0.040 4.390 4.350 0.000 0.000 0.194 365 E C 2.009 178.606 176.600 -0.005 0.000 1.045 365 E CA 0.607 57.003 56.400 -0.008 0.000 0.868 365 E CB 0.012 29.704 29.700 -0.012 0.000 0.885 365 E HN 0.640 nan 8.360 nan 0.000 0.505 366 G N 0.687 109.485 108.800 -0.004 0.000 3.189 366 G HA2 0.184 4.144 3.960 0.000 0.000 0.225 366 G HA3 0.184 4.144 3.960 0.000 0.000 0.225 366 G C 0.348 175.248 174.900 -0.000 0.000 1.159 366 G CA -0.194 44.904 45.100 -0.003 0.000 0.763 366 G HN -0.031 nan 8.290 nan 0.000 0.549 367 L N 0.557 121.780 121.223 0.001 0.000 2.334 367 L HA 0.534 4.874 4.340 0.000 0.000 0.276 367 L C -0.792 176.081 176.870 0.004 0.000 1.014 367 L CA -0.977 53.864 54.840 0.003 0.000 0.815 367 L CB 2.325 44.386 42.059 0.004 0.000 1.268 367 L HN -0.130 nan 8.230 nan 0.000 0.428 368 L N 4.845 126.070 121.223 0.004 0.000 2.297 368 L HA 0.491 4.831 4.340 0.000 0.000 0.277 368 L C -0.458 176.415 176.870 0.006 0.000 1.040 368 L CA 0.298 55.141 54.840 0.005 0.000 0.867 368 L CB 0.733 42.794 42.059 0.004 0.000 1.244 368 L HN 0.363 nan 8.230 nan 0.000 0.433 369 L N 0.307 121.535 121.223 0.008 0.000 2.319 369 L HA 0.695 5.035 4.340 0.000 0.000 0.267 369 L C 0.179 177.056 176.870 0.011 0.000 1.011 369 L CA -0.677 54.169 54.840 0.009 0.000 0.818 369 L CB 1.957 44.022 42.059 0.010 0.000 1.316 369 L HN 0.277 nan 8.230 nan 0.000 0.432 370 S N -0.021 115.685 115.700 0.010 0.000 2.565 370 S HA 0.269 4.739 4.470 0.000 0.000 0.290 370 S C -0.504 174.104 174.600 0.014 0.000 1.150 370 S CA -0.713 57.494 58.200 0.012 0.000 1.058 370 S CB 1.196 64.401 63.200 0.009 0.000 1.032 370 S HN 0.401 nan 8.310 nan 0.000 0.510 371 E N 4.032 124.244 120.200 0.020 0.000 2.606 371 E HA 0.057 4.407 4.350 0.000 0.000 0.248 371 E C -1.998 174.609 176.600 0.011 0.000 1.005 371 E CA -1.114 55.300 56.400 0.023 0.000 0.946 371 E CB -0.156 29.564 29.700 0.033 0.000 0.928 371 E HN 0.326 nan 8.360 nan 0.000 0.494 372 P HA 0.067 nan 4.420 nan 0.000 0.274 372 P C 0.142 177.437 177.300 -0.009 0.000 1.231 372 P CA -0.143 62.954 63.100 -0.004 0.000 0.790 372 P CB 0.719 32.413 31.700 -0.010 0.000 0.951 373 T N -2.927 111.622 114.554 -0.009 0.000 3.393 373 T HA 0.387 4.738 4.350 0.000 0.000 0.298 373 T C 0.087 174.779 174.700 -0.013 0.000 1.004 373 T CA -0.352 61.740 62.100 -0.014 0.000 0.956 373 T CB -0.802 68.059 68.868 -0.011 0.000 1.182 373 T HN 0.568 nan 8.240 nan 0.000 0.497 374 S N -0.917 114.780 115.700 -0.006 0.000 2.588 374 S HA 0.547 5.017 4.470 0.000 0.000 0.269 374 S C 0.722 175.332 174.600 0.017 0.000 1.157 374 S CA -0.446 57.753 58.200 -0.000 0.000 0.824 374 S CB 1.152 64.346 63.200 -0.010 0.000 1.126 374 S HN -0.085 nan 8.310 nan 0.000 0.464 375 V N 1.030 120.965 119.914 0.034 0.000 2.324 375 V HA -0.192 3.929 4.120 0.000 0.000 0.250 375 V C 2.832 178.936 176.094 0.016 0.000 1.060 375 V CA 2.759 65.086 62.300 0.046 0.000 1.042 375 V CB -1.219 30.638 31.823 0.058 0.000 0.650 375 V HN 1.049 nan 8.190 nan 0.000 0.450 376 E N 1.138 121.342 120.200 0.007 0.000 2.058 376 E HA -0.261 4.089 4.350 0.000 0.000 0.194 376 E C 2.042 178.641 176.600 -0.000 0.000 0.997 376 E CA 2.143 58.544 56.400 0.001 0.000 0.801 376 E CB -0.397 29.301 29.700 -0.003 0.000 0.746 376 E HN 0.718 nan 8.360 nan 0.000 0.450 377 E N -0.151 120.048 120.200 -0.001 0.000 2.150 377 E HA -0.115 4.235 4.350 0.000 0.000 0.193 377 E C 2.256 178.854 176.600 -0.004 0.000 0.985 377 E CA 1.050 57.448 56.400 -0.003 0.000 0.814 377 E CB -0.042 29.656 29.700 -0.003 0.000 0.752 377 E HN 0.138 nan 8.360 nan 0.000 0.466 378 V N 1.740 121.650 119.914 -0.006 0.000 2.287 378 V HA -0.280 3.840 4.120 0.000 0.000 0.248 378 V C 2.347 178.434 176.094 -0.011 0.000 1.053 378 V CA 1.607 63.899 62.300 -0.013 0.000 1.027 378 V CB -0.388 31.423 31.823 -0.020 0.000 0.646 378 V HN 0.273 nan 8.190 nan 0.000 0.447 379 L N -0.710 120.509 121.223 -0.006 0.000 2.083 379 L HA -0.172 4.168 4.340 0.000 0.000 0.209 379 L C 2.401 179.269 176.870 -0.003 0.000 1.083 379 L CA 1.192 56.029 54.840 -0.005 0.000 0.752 379 L CB -0.379 41.679 42.059 -0.002 0.000 0.899 379 L HN 0.202 nan 8.230 nan 0.000 0.433 380 V N 0.090 120.002 119.914 -0.003 0.000 2.343 380 V HA -0.305 3.815 4.120 0.000 0.000 0.247 380 V C 2.203 178.296 176.094 -0.001 0.000 1.051 380 V CA 1.884 64.183 62.300 -0.002 0.000 1.036 380 V CB -0.329 31.494 31.823 -0.001 0.000 0.654 380 V HN 0.354 nan 8.190 nan 0.000 0.451 381 I N 0.376 120.945 120.570 -0.002 0.000 2.493 381 I HA -0.212 3.958 4.170 0.000 0.000 0.254 381 I C 2.230 178.346 176.117 -0.002 0.000 1.160 381 I CA 1.840 63.140 61.300 -0.001 0.000 1.445 381 I CB -0.398 37.602 38.000 -0.001 0.000 1.086 381 I HN 0.408 nan 8.210 nan 0.000 0.433 382 D N 0.935 121.333 120.400 -0.004 0.000 2.097 382 D HA -0.158 4.482 4.640 0.000 0.000 0.197 382 D C 2.372 178.671 176.300 -0.001 0.000 0.984 382 D CA 1.335 55.333 54.000 -0.004 0.000 0.826 382 D CB 0.149 40.945 40.800 -0.007 0.000 0.973 382 D HN 0.098 nan 8.370 nan 0.000 0.460 383 R N -0.115 120.385 120.500 -0.001 0.000 2.070 383 R HA -0.125 4.216 4.340 0.000 0.000 0.233 383 R C 2.249 178.549 176.300 0.001 0.000 1.137 383 R CA 1.443 57.543 56.100 0.000 0.000 0.945 383 R CB -0.268 30.032 30.300 0.000 0.000 0.845 383 R HN 0.033 nan 8.270 nan 0.000 0.430 384 K N 0.868 121.269 120.400 0.001 0.000 2.077 384 K HA -0.205 4.115 4.320 0.000 0.000 0.213 384 K C 1.817 178.418 176.600 0.002 0.000 1.051 384 K CA 2.074 58.362 56.287 0.001 0.000 0.929 384 K CB -0.398 32.103 32.500 0.001 0.000 0.715 384 K HN 0.231 nan 8.250 nan 0.000 0.451 385 A N 0.195 123.016 122.820 0.002 0.000 1.930 385 A HA -0.042 4.279 4.320 0.000 0.000 0.215 385 A C 2.102 179.688 177.584 0.003 0.000 1.176 385 A CA 1.278 53.316 52.037 0.002 0.000 0.632 385 A CB -0.366 18.635 19.000 0.002 0.000 0.819 385 A HN 0.338 nan 8.150 nan 0.000 0.445 386 R N -0.122 120.380 120.500 0.003 0.000 2.096 386 R HA -0.120 4.220 4.340 0.000 0.000 0.235 386 R C 1.373 177.676 176.300 0.005 0.000 1.127 386 R CA 1.544 57.647 56.100 0.005 0.000 0.968 386 R CB -0.276 30.027 30.300 0.005 0.000 0.861 386 R HN 0.482 nan 8.270 nan 0.000 0.440 387 D N -0.084 120.318 120.400 0.004 0.000 2.103 387 D HA -0.094 4.546 4.640 0.000 0.000 0.199 387 D C 2.016 178.318 176.300 0.004 0.000 0.978 387 D CA 0.896 54.898 54.000 0.004 0.000 0.829 387 D CB -0.278 40.523 40.800 0.003 0.000 0.981 387 D HN -0.033 nan 8.370 nan 0.000 0.464 388 V N 1.837 121.752 119.914 0.003 0.000 2.282 388 V HA -0.293 3.827 4.120 0.000 0.000 0.249 388 V C 2.594 178.689 176.094 0.003 0.000 1.057 388 V CA 1.977 64.278 62.300 0.002 0.000 1.032 388 V CB -0.896 30.928 31.823 0.001 0.000 0.645 388 V HN 0.188 nan 8.190 nan 0.000 0.447 389 A N -0.051 122.771 122.820 0.004 0.000 1.917 389 A HA -0.207 4.113 4.320 0.000 0.000 0.219 389 A C 2.459 180.048 177.584 0.008 0.000 1.182 389 A CA 2.414 54.454 52.037 0.005 0.000 0.633 389 A CB -0.913 18.090 19.000 0.006 0.000 0.819 389 A HN 0.627 nan 8.150 nan 0.000 0.448 390 A N -0.496 122.329 122.820 0.008 0.000 1.892 390 A HA -0.272 4.049 4.320 0.000 0.000 0.218 390 A C 2.142 179.730 177.584 0.008 0.000 1.188 390 A CA 1.889 53.931 52.037 0.009 0.000 0.631 390 A CB -0.673 18.331 19.000 0.008 0.000 0.822 390 A HN 0.713 nan 8.150 nan 0.000 0.447 391 Q N -0.577 119.226 119.800 0.006 0.000 2.016 391 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 391 Q C 2.078 178.081 176.000 0.005 0.000 0.978 391 Q CA 1.518 57.324 55.803 0.005 0.000 0.833 391 Q CB -0.533 28.207 28.738 0.003 0.000 0.895 391 Q HN 0.427 nan 8.270 nan 0.000 0.427 392 V N 1.421 121.338 119.914 0.004 0.000 2.370 392 V HA -0.292 3.828 4.120 0.000 0.000 0.252 392 V C 2.138 178.236 176.094 0.006 0.000 1.068 392 V CA 1.747 64.049 62.300 0.003 0.000 1.061 392 V CB -0.547 31.277 31.823 0.001 0.000 0.656 392 V HN 0.336 nan 8.190 nan 0.000 0.455 393 I N 0.173 120.748 120.570 0.009 0.000 2.286 393 I HA -0.174 3.996 4.170 0.000 0.000 0.245 393 I C 2.602 178.727 176.117 0.013 0.000 1.104 393 I CA 1.261 62.569 61.300 0.014 0.000 1.397 393 I CB -0.558 37.453 38.000 0.019 0.000 1.072 393 I HN 0.265 nan 8.210 nan 0.000 0.417 394 A N 0.801 123.627 122.820 0.011 0.000 2.032 394 A HA -0.178 4.142 4.320 0.000 0.000 0.221 394 A C 1.315 178.904 177.584 0.008 0.000 1.165 394 A CA 1.362 53.405 52.037 0.009 0.000 0.645 394 A CB -0.501 18.503 19.000 0.007 0.000 0.807 394 A HN 0.366 nan 8.150 nan 0.000 0.453 395 K N 0.000 120.405 120.400 0.008 0.000 2.780 395 K HA 0.000 4.320 4.320 0.000 0.000 0.191 395 K CA 0.000 56.291 56.287 0.007 0.000 0.838 395 K CB 0.000 32.503 32.500 0.004 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543