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 2qvu_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.037 0.000 1.280 9 N CA 0.000 53.068 53.050 0.029 0.000 0.885 9 N CB 0.000 38.506 38.487 0.032 0.000 1.341 10 I N 1.269 121.863 120.570 0.040 0.000 2.529 10 I HA 0.253 4.424 4.170 0.002 0.000 0.284 10 I C -0.721 175.440 176.117 0.074 0.000 1.082 10 I CA -0.308 61.022 61.300 0.049 0.000 1.406 10 I CB 0.526 38.552 38.000 0.044 0.000 1.405 10 I HN 0.159 nan 8.210 nan 0.000 0.548 11 V N 6.529 126.502 119.914 0.097 0.000 2.444 11 V HA 0.316 4.437 4.120 0.002 0.000 0.294 11 V C 0.266 176.486 176.094 0.210 0.000 1.022 11 V CA -0.570 61.823 62.300 0.155 0.000 0.850 11 V CB 1.666 33.603 31.823 0.191 0.000 0.992 11 V HN 0.869 nan 8.190 nan 0.000 0.426 12 T N 2.067 116.744 114.554 0.206 0.000 2.902 12 T HA 0.410 4.761 4.350 0.002 0.000 0.280 12 T C 0.947 175.807 174.700 0.267 0.000 0.992 12 T CA -0.516 61.718 62.100 0.224 0.000 1.015 12 T CB 1.435 70.387 68.868 0.141 0.000 1.044 12 T HN 0.316 nan 8.240 nan 0.000 0.520 13 L N 1.540 122.865 121.223 0.170 0.000 2.083 13 L HA 0.017 4.358 4.340 0.002 0.000 0.209 13 L C 2.530 179.386 176.870 -0.023 0.000 1.083 13 L CA 2.050 56.773 54.840 -0.197 0.000 0.752 13 L CB -1.634 40.088 42.059 -0.561 0.000 0.899 13 L HN 0.970 nan 8.230 nan 0.000 0.433 14 T N -0.549 114.027 114.554 0.037 0.000 2.746 14 T HA -0.231 4.120 4.350 0.002 0.000 0.267 14 T C 2.036 176.771 174.700 0.060 0.000 1.039 14 T CA 1.754 63.873 62.100 0.032 0.000 1.142 14 T CB -0.233 68.657 68.868 0.037 0.000 0.866 14 T HN 0.351 nan 8.240 nan 0.000 0.444 15 R N -0.355 120.206 120.500 0.102 0.000 2.090 15 R HA -0.007 4.334 4.340 0.002 0.000 0.228 15 R C 2.247 178.620 176.300 0.122 0.000 1.110 15 R CA 0.980 57.138 56.100 0.097 0.000 0.973 15 R CB -0.394 29.970 30.300 0.107 0.000 0.869 15 R HN 0.408 nan 8.270 nan 0.000 0.440 16 F N 1.223 121.208 119.950 0.059 0.000 2.069 16 F HA -0.249 4.278 4.527 0.001 0.000 0.298 16 F C 2.028 177.842 175.800 0.024 0.000 1.113 16 F CA 1.987 60.039 58.000 0.086 0.000 1.214 16 F CB -0.385 38.747 39.000 0.221 0.000 0.978 16 F HN -0.076 nan 8.300 nan 0.000 0.474 17 V N -1.234 118.767 119.914 0.146 0.000 2.427 17 V HA -0.241 3.880 4.120 0.002 0.000 0.248 17 V C 2.231 178.282 176.094 -0.071 0.000 1.051 17 V CA 1.743 64.047 62.300 0.007 0.000 1.048 17 V CB -1.106 30.722 31.823 0.008 0.000 0.666 17 V HN 0.515 nan 8.190 nan 0.000 0.456 18 M N 1.316 120.891 119.600 -0.041 0.000 2.117 18 M HA -0.067 4.414 4.480 0.002 0.000 0.262 18 M C 2.025 178.284 176.300 -0.069 0.000 1.065 18 M CA 2.375 57.649 55.300 -0.043 0.000 1.114 18 M CB -0.736 31.853 32.600 -0.018 0.000 1.361 18 M HN 0.518 nan 8.290 nan 0.000 0.408 19 E N 0.054 120.196 120.200 -0.097 0.000 2.072 19 E HA -0.171 4.180 4.350 0.002 0.000 0.191 19 E C 1.833 178.335 176.600 -0.164 0.000 0.985 19 E CA 1.547 57.876 56.400 -0.119 0.000 0.801 19 E CB -0.234 29.389 29.700 -0.128 0.000 0.750 19 E HN 0.492 nan 8.360 nan 0.000 0.452 20 E N -0.358 119.685 120.200 -0.261 0.000 2.110 20 E HA -0.102 4.249 4.350 0.002 0.000 0.193 20 E C 2.038 178.566 176.600 -0.121 0.000 0.988 20 E CA 1.166 57.421 56.400 -0.242 0.000 0.804 20 E CB -0.653 28.847 29.700 -0.333 0.000 0.745 20 E HN 0.432 nan 8.360 nan 0.000 0.458 21 G N 0.942 109.686 108.800 -0.094 0.000 2.443 21 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 21 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 21 G C 1.663 176.542 174.900 -0.035 0.000 1.131 21 G CA 0.243 45.315 45.100 -0.048 0.000 0.775 21 G HN 0.185 nan 8.290 nan 0.000 0.547 22 R N 0.041 120.513 120.500 -0.047 0.000 2.127 22 R HA 0.133 4.474 4.340 0.002 0.000 0.217 22 R C 2.409 178.690 176.300 -0.032 0.000 1.074 22 R CA 0.671 56.751 56.100 -0.033 0.000 0.991 22 R CB -0.085 30.194 30.300 -0.035 0.000 0.895 22 R HN 0.244 nan 8.270 nan 0.000 0.450 23 K N 0.629 121.002 120.400 -0.045 0.000 2.097 23 K HA 0.000 4.321 4.320 0.002 0.000 0.205 23 K C 1.726 178.313 176.600 -0.022 0.000 1.050 23 K CA 1.284 57.548 56.287 -0.037 0.000 0.938 23 K CB 0.084 32.551 32.500 -0.055 0.000 0.718 23 K HN 0.082 nan 8.250 nan 0.000 0.442 24 A N 0.897 123.706 122.820 -0.019 0.000 2.278 24 A HA 0.050 4.371 4.320 0.002 0.000 0.212 24 A C 0.001 177.588 177.584 0.005 0.000 1.213 24 A CA -0.101 51.936 52.037 -0.001 0.000 0.840 24 A CB -0.251 18.754 19.000 0.008 0.000 0.866 24 A HN 0.287 nan 8.150 nan 0.000 0.489 25 R N -0.957 119.543 120.500 -0.001 0.000 3.405 25 R HA -0.182 4.159 4.340 0.002 0.000 0.258 25 R C 0.703 177.010 176.300 0.011 0.000 1.030 25 R CA 0.293 56.395 56.100 0.002 0.000 0.691 25 R CB -2.274 28.028 30.300 0.003 0.000 1.093 25 R HN 0.620 nan 8.270 nan 0.000 0.448 26 G N -0.312 108.498 108.800 0.016 0.000 2.599 26 G HA2 0.208 4.169 3.960 0.002 0.000 0.264 26 G HA3 0.208 4.169 3.960 0.002 0.000 0.264 26 G C 1.225 176.142 174.900 0.028 0.000 1.200 26 G CA 0.063 45.183 45.100 0.033 0.000 0.896 26 G HN 0.275 nan 8.290 nan 0.000 0.536 27 T N -2.941 111.636 114.554 0.039 0.000 3.051 27 T HA 0.237 4.587 4.350 0.002 0.000 0.269 27 T C 1.814 176.533 174.700 0.032 0.000 1.127 27 T CA 1.174 63.293 62.100 0.031 0.000 1.107 27 T CB -0.098 68.789 68.868 0.032 0.000 0.898 27 T HN 2.132 nan 8.240 nan 0.000 0.517 28 G N 0.766 109.591 108.800 0.042 0.000 2.176 28 G HA2 -0.261 3.700 3.960 0.002 0.000 0.232 28 G HA3 -0.261 3.700 3.960 0.002 0.000 0.232 28 G C 0.504 175.434 174.900 0.050 0.000 0.986 28 G CA 0.476 45.594 45.100 0.029 0.000 0.643 28 G HN 0.565 nan 8.290 nan 0.000 0.522 29 E N -0.729 119.533 120.200 0.103 0.000 2.072 29 E HA -0.030 4.321 4.350 0.002 0.000 0.190 29 E C 2.419 179.116 176.600 0.162 0.000 0.982 29 E CA 1.578 58.077 56.400 0.163 0.000 0.803 29 E CB -0.112 29.725 29.700 0.229 0.000 0.755 29 E HN 0.543 nan 8.360 nan 0.000 0.453 30 M N 0.241 119.925 119.600 0.140 0.000 2.175 30 M HA -0.098 4.383 4.480 0.002 0.000 0.264 30 M C 1.961 178.192 176.300 -0.115 0.000 1.063 30 M CA 1.706 56.922 55.300 -0.140 0.000 1.119 30 M CB -0.380 32.118 32.600 -0.169 0.000 1.377 30 M HN -0.046 nan 8.290 nan 0.000 0.415 31 T N -0.076 114.450 114.554 -0.047 0.000 2.708 31 T HA -0.188 4.163 4.350 0.002 0.000 0.266 31 T C 1.701 176.368 174.700 -0.056 0.000 1.037 31 T CA 1.798 63.866 62.100 -0.053 0.000 1.146 31 T CB -0.280 68.569 68.868 -0.031 0.000 0.865 31 T HN 0.449 nan 8.240 nan 0.000 0.435 32 Q N 0.388 120.170 119.800 -0.029 0.000 2.167 32 Q HA 0.009 4.350 4.340 0.002 0.000 0.202 32 Q C 2.048 178.022 176.000 -0.043 0.000 0.970 32 Q CA 0.894 56.683 55.803 -0.024 0.000 0.855 32 Q CB -0.534 28.209 28.738 0.009 0.000 0.911 32 Q HN 0.400 nan 8.270 nan 0.000 0.438 33 L N -0.507 120.679 121.223 -0.061 0.000 2.027 33 L HA -0.075 4.266 4.340 0.002 0.000 0.206 33 L C 1.830 178.591 176.870 -0.182 0.000 1.074 33 L CA 1.700 56.474 54.840 -0.110 0.000 0.745 33 L CB -0.586 41.375 42.059 -0.163 0.000 0.898 33 L HN 0.336 nan 8.230 nan 0.000 0.433 34 L N -0.414 120.689 121.223 -0.199 0.000 2.093 34 L HA -0.181 4.160 4.340 0.002 0.000 0.208 34 L C 2.319 179.063 176.870 -0.209 0.000 1.085 34 L CA 0.958 55.653 54.840 -0.242 0.000 0.755 34 L CB -0.802 41.137 42.059 -0.200 0.000 0.904 34 L HN 0.363 nan 8.230 nan 0.000 0.435 35 N N -0.294 118.323 118.700 -0.138 0.000 2.120 35 N HA -0.142 4.599 4.740 0.002 0.000 0.188 35 N C 2.045 177.497 175.510 -0.098 0.000 1.024 35 N CA 1.509 54.499 53.050 -0.100 0.000 0.852 35 N CB -0.227 38.224 38.487 -0.061 0.000 1.003 35 N HN 0.173 nan 8.380 nan 0.000 0.424 36 S N 1.054 116.693 115.700 -0.103 0.000 2.368 36 S HA -0.064 4.407 4.470 0.002 0.000 0.224 36 S C 1.905 176.419 174.600 -0.143 0.000 1.029 36 S CA 0.401 58.544 58.200 -0.094 0.000 0.988 36 S CB -0.267 62.888 63.200 -0.074 0.000 0.838 36 S HN 0.202 nan 8.310 nan 0.000 0.462 37 L N 1.516 122.604 121.223 -0.225 0.000 2.046 37 L HA -0.089 4.252 4.340 0.002 0.000 0.208 37 L C 2.254 178.978 176.870 -0.244 0.000 1.077 37 L CA 1.589 56.239 54.840 -0.318 0.000 0.747 37 L CB -0.980 40.756 42.059 -0.538 0.000 0.896 37 L HN 0.327 nan 8.230 nan 0.000 0.432 38 C N -1.095 118.078 119.300 -0.212 0.000 2.429 38 C HA -0.165 4.296 4.460 0.002 0.000 0.277 38 C C 2.637 177.676 174.990 0.081 0.000 1.262 38 C CA 1.444 60.406 59.018 -0.093 0.000 1.733 38 C CB -1.294 26.406 27.740 -0.066 0.000 2.010 38 C HN 0.619 nan 8.230 nan 0.000 0.483 39 T N 1.058 115.619 114.554 0.013 0.000 2.746 39 T HA -0.125 4.226 4.350 0.002 0.000 0.267 39 T C 2.105 176.813 174.700 0.013 0.000 1.039 39 T CA 1.675 63.788 62.100 0.022 0.000 1.142 39 T CB -0.417 68.445 68.868 -0.010 0.000 0.866 39 T HN 0.647 nan 8.240 nan 0.000 0.444 40 A N 0.935 123.737 122.820 -0.029 0.000 1.877 40 A HA -0.058 4.263 4.320 0.002 0.000 0.216 40 A C 2.585 180.180 177.584 0.020 0.000 1.186 40 A CA 1.394 53.408 52.037 -0.039 0.000 0.620 40 A CB -1.051 17.884 19.000 -0.108 0.000 0.822 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 V N 0.213 120.168 119.914 0.068 0.000 2.343 41 V HA -0.281 3.840 4.120 0.002 0.000 0.247 41 V C 2.458 178.704 176.094 0.254 0.000 1.051 41 V CA 2.368 64.798 62.300 0.217 0.000 1.036 41 V CB -0.654 31.306 31.823 0.229 0.000 0.654 41 V HN 0.548 nan 8.190 nan 0.000 0.451 42 K N 0.106 120.633 120.400 0.212 0.000 2.097 42 K HA -0.103 4.218 4.320 0.002 0.000 0.206 42 K C 2.300 178.912 176.600 0.018 0.000 1.049 42 K CA 1.413 57.759 56.287 0.098 0.000 0.933 42 K CB -0.372 32.147 32.500 0.032 0.000 0.717 42 K HN 0.480 nan 8.250 nan 0.000 0.442 43 A N 1.453 124.278 122.820 0.008 0.000 1.898 43 A HA -0.123 4.198 4.320 0.002 0.000 0.216 43 A C 2.099 179.644 177.584 -0.065 0.000 1.181 43 A CA 1.178 53.199 52.037 -0.027 0.000 0.620 43 A CB -0.502 18.483 19.000 -0.024 0.000 0.819 43 A HN 0.154 nan 8.150 nan 0.000 0.442 44 I N -0.934 119.589 120.570 -0.079 0.000 2.202 44 I HA -0.206 3.965 4.170 0.002 0.000 0.242 44 I C 2.834 178.720 176.117 -0.385 0.000 1.091 44 I CA 1.430 62.611 61.300 -0.198 0.000 1.368 44 I CB -0.313 37.586 38.000 -0.168 0.000 1.058 44 I HN 0.400 nan 8.210 nan 0.000 0.410 45 S N 0.283 115.772 115.700 -0.350 0.000 2.359 45 S HA -0.224 4.247 4.470 0.002 0.000 0.224 45 S C 2.088 176.583 174.600 -0.176 0.000 1.035 45 S CA 2.423 60.430 58.200 -0.322 0.000 1.018 45 S CB -0.368 62.852 63.200 0.033 0.000 0.876 45 S HN 0.433 nan 8.310 nan 0.000 0.448 46 T N 1.861 116.351 114.554 -0.106 0.000 2.788 46 T HA -0.009 4.342 4.350 0.002 0.000 0.268 46 T C 2.018 176.673 174.700 -0.074 0.000 1.044 46 T CA 1.337 63.395 62.100 -0.070 0.000 1.139 46 T CB -0.637 68.202 68.868 -0.049 0.000 0.867 46 T HN 0.534 nan 8.240 nan 0.000 0.454 47 A N 0.851 123.613 122.820 -0.097 0.000 1.898 47 A HA -0.002 4.319 4.320 0.002 0.000 0.216 47 A C 2.570 180.102 177.584 -0.088 0.000 1.181 47 A CA 1.103 53.093 52.037 -0.077 0.000 0.620 47 A CB -0.913 18.040 19.000 -0.079 0.000 0.819 47 A HN 0.350 nan 8.150 nan 0.000 0.442 48 V N -0.114 119.705 119.914 -0.158 0.000 2.407 48 V HA -0.208 3.913 4.120 0.002 0.000 0.248 48 V C 2.417 178.469 176.094 -0.069 0.000 1.055 48 V CA 2.142 64.357 62.300 -0.142 0.000 1.049 48 V CB -0.770 30.884 31.823 -0.283 0.000 0.662 48 V HN 0.443 nan 8.190 nan 0.000 0.455 49 R N 0.126 120.588 120.500 -0.064 0.000 2.323 49 R HA 0.087 4.427 4.340 0.002 0.000 0.198 49 R C 0.741 177.029 176.300 -0.020 0.000 0.988 49 R CA 0.047 56.131 56.100 -0.028 0.000 1.041 49 R CB -0.325 29.962 30.300 -0.022 0.000 0.926 49 R HN 0.275 nan 8.270 nan 0.000 0.476 50 K N -1.540 118.848 120.400 -0.020 0.000 3.129 50 K HA -0.184 4.137 4.320 0.002 0.000 0.273 50 K C -0.513 176.089 176.600 0.003 0.000 1.123 50 K CA 0.949 57.234 56.287 -0.003 0.000 0.800 50 K CB -2.468 30.031 32.500 -0.001 0.000 1.238 50 K HN 0.346 nan 8.250 nan 0.000 0.492 51 A N 0.148 122.967 122.820 -0.001 0.000 2.488 51 A HA 0.466 4.787 4.320 0.002 0.000 0.249 51 A C 1.565 179.173 177.584 0.039 0.000 1.083 51 A CA 1.164 53.207 52.037 0.009 0.000 0.768 51 A CB 0.113 19.113 19.000 0.001 0.000 1.017 51 A HN 1.173 nan 8.150 nan 0.000 0.496 52 G N 1.783 110.618 108.800 0.057 0.000 2.159 52 G HA2 -0.276 3.685 3.960 0.002 0.000 0.256 52 G HA3 -0.276 3.685 3.960 0.002 0.000 0.256 52 G C 0.867 175.847 174.900 0.134 0.000 0.977 52 G CA 0.444 45.626 45.100 0.135 0.000 0.652 52 G HN 1.229 nan 8.290 nan 0.000 0.531 53 I N 0.513 121.132 120.570 0.081 0.000 2.454 53 I HA 0.020 4.191 4.170 0.002 0.000 0.254 53 I C 2.744 178.958 176.117 0.161 0.000 1.156 53 I CA 1.959 63.335 61.300 0.126 0.000 1.433 53 I CB -0.187 37.860 38.000 0.079 0.000 1.082 53 I HN 0.382 nan 8.210 nan 0.000 0.432 54 A N 0.126 122.962 122.820 0.026 0.000 1.978 54 A HA -0.267 4.054 4.320 0.002 0.000 0.220 54 A C 2.069 179.650 177.584 -0.005 0.000 1.170 54 A CA 1.639 53.659 52.037 -0.028 0.000 0.636 54 A CB -0.932 17.973 19.000 -0.159 0.000 0.810 54 A HN 0.576 nan 8.150 nan 0.000 0.448 55 H N -0.535 118.586 119.070 0.085 0.000 2.389 55 H HA -0.033 4.524 4.556 0.003 0.000 0.299 55 H C 1.890 177.253 175.328 0.057 0.000 1.081 55 H CA 1.340 57.422 56.048 0.058 0.000 1.345 55 H CB -0.156 29.625 29.762 0.032 0.000 1.393 55 H HN 0.295 nan 8.280 nan 0.000 0.520 56 L N -0.045 121.295 121.223 0.195 0.000 2.201 56 L HA -0.169 4.172 4.340 0.002 0.000 0.212 56 L C 1.075 177.890 176.870 -0.091 0.000 1.105 56 L CA 1.293 56.164 54.840 0.052 0.000 0.775 56 L CB -1.060 41.028 42.059 0.047 0.000 0.913 56 L HN 0.275 nan 8.230 nan 0.000 0.440 57 Y N -0.041 120.269 120.300 0.017 0.000 2.583 57 Y HA 0.357 4.908 4.550 0.002 0.000 0.294 57 Y C 1.595 177.496 175.900 0.002 0.000 1.170 57 Y CA 0.060 58.163 58.100 0.004 0.000 1.265 57 Y CB -0.230 38.225 38.460 -0.008 0.000 1.119 57 Y HN 0.304 nan 8.280 nan 0.000 0.522 58 G N 0.909 109.760 108.800 0.086 0.000 2.246 58 G HA2 -0.341 3.620 3.960 0.002 0.000 0.273 58 G HA3 -0.341 3.620 3.960 0.002 0.000 0.273 58 G C 1.144 176.078 174.900 0.056 0.000 1.055 58 G CA 0.598 45.736 45.100 0.063 0.000 0.851 58 G HN 0.611 nan 8.290 nan 0.000 0.500 59 I N -0.701 119.893 120.570 0.040 0.000 2.361 59 I HA 0.117 4.288 4.170 0.002 0.000 0.251 59 I C 2.237 178.365 176.117 0.018 0.000 1.133 59 I CA 1.950 63.247 61.300 -0.005 0.000 1.413 59 I CB 0.038 37.975 38.000 -0.104 0.000 1.073 59 I HN 0.440 nan 8.210 nan 0.000 0.424 60 A N 0.399 123.258 122.820 0.066 0.000 2.500 60 A HA 0.547 4.868 4.320 0.002 0.000 0.267 60 A C 0.886 178.505 177.584 0.059 0.000 1.290 60 A CA 0.343 52.428 52.037 0.079 0.000 0.928 60 A CB -0.588 18.499 19.000 0.145 0.000 1.066 60 A HN 0.630 nan 8.150 nan 0.000 0.516 61 G N -0.506 108.323 108.800 0.047 0.000 2.527 61 G HA2 0.003 3.964 3.960 0.002 0.000 0.227 61 G HA3 0.003 3.964 3.960 0.002 0.000 0.227 61 G C 0.114 175.033 174.900 0.031 0.000 1.291 61 G CA 0.062 45.181 45.100 0.033 0.000 0.904 61 G HN 1.383 nan 8.290 nan 0.000 0.577 62 S N -0.575 115.136 115.700 0.019 0.000 2.216 62 S HA 0.665 5.136 4.470 0.002 0.000 0.156 62 S C 0.603 175.207 174.600 0.007 0.000 1.665 62 S CA 0.807 59.014 58.200 0.011 0.000 1.262 62 S CB 0.336 63.538 63.200 0.003 0.000 1.207 62 S HN 1.141 nan 8.310 nan 0.000 0.427 63 T N 2.489 117.048 114.554 0.008 0.000 3.010 63 T HA 0.125 4.476 4.350 0.002 0.000 0.253 63 T C 1.460 176.159 174.700 -0.003 0.000 0.939 63 T CA 0.018 62.120 62.100 0.003 0.000 0.910 63 T CB -0.081 68.790 68.868 0.005 0.000 1.226 63 T HN 0.445 nan 8.240 nan 0.000 0.508 64 N N 1.794 120.492 118.700 -0.004 0.000 2.006 64 N HA -0.029 4.712 4.740 0.002 0.000 0.196 64 N C 0.575 176.075 175.510 -0.017 0.000 1.070 64 N CA 0.804 53.844 53.050 -0.016 0.000 0.859 64 N CB -0.742 37.729 38.487 -0.027 0.000 1.060 64 N HN 0.116 nan 8.380 nan 0.000 0.424 65 V N 0.666 120.570 119.914 -0.017 0.000 2.763 65 V HA 0.062 4.183 4.120 0.002 0.000 0.306 65 V C 0.923 177.009 176.094 -0.014 0.000 1.059 65 V CA 0.770 63.060 62.300 -0.017 0.000 1.138 65 V CB 0.957 32.769 31.823 -0.018 0.000 0.940 65 V HN 0.636 nan 8.190 nan 0.000 0.489 66 T N 0.170 114.716 114.554 -0.014 0.000 3.415 66 T HA 0.661 5.012 4.350 0.002 0.000 0.282 66 T C 0.323 175.016 174.700 -0.012 0.000 1.007 66 T CA 0.205 62.298 62.100 -0.011 0.000 0.958 66 T CB 0.278 69.140 68.868 -0.010 0.000 1.171 66 T HN 1.238 nan 8.240 nan 0.000 0.500 67 G N 0.958 109.749 108.800 -0.014 0.000 2.600 67 G HA2 0.359 4.320 3.960 0.002 0.000 0.103 67 G HA3 0.359 4.320 3.960 0.002 0.000 0.103 67 G C -2.200 172.691 174.900 -0.016 0.000 1.090 67 G CA -0.739 44.353 45.100 -0.013 0.000 1.090 67 G HN 0.327 nan 8.290 nan 0.000 0.500 68 D N 0.527 120.918 120.400 -0.014 0.000 2.177 68 D HA 0.634 5.275 4.640 0.002 0.000 0.247 68 D C 0.442 176.733 176.300 -0.015 0.000 1.063 68 D CA -0.061 53.930 54.000 -0.015 0.000 0.867 68 D CB 2.147 42.940 40.800 -0.012 0.000 1.168 68 D HN 0.537 nan 8.370 nan 0.000 0.445 69 Q N 1.035 120.824 119.800 -0.017 0.000 1.656 69 Q HA 0.070 4.411 4.340 0.002 0.000 0.159 69 Q C -0.856 175.136 176.000 -0.015 0.000 0.744 69 Q CA 0.114 55.908 55.803 -0.015 0.000 0.767 69 Q CB 0.745 29.473 28.738 -0.017 0.000 1.205 69 Q HN 0.291 nan 8.270 nan 0.000 0.368 70 V N 3.119 123.022 119.914 -0.018 0.000 1.959 70 V HA 0.070 4.191 4.120 0.002 0.000 0.242 70 V C 0.348 176.436 176.094 -0.009 0.000 1.613 70 V CA 0.644 62.933 62.300 -0.018 0.000 1.566 70 V CB -0.667 31.138 31.823 -0.030 0.000 1.547 70 V HN 0.131 nan 8.190 nan 0.000 0.503 71 K N 3.276 123.673 120.400 -0.005 0.000 2.416 71 K HA 0.158 4.479 4.320 0.002 0.000 0.283 71 K C 0.432 177.034 176.600 0.003 0.000 1.037 71 K CA -0.307 55.979 56.287 -0.001 0.000 0.995 71 K CB 0.446 32.945 32.500 -0.001 0.000 0.938 71 K HN 0.493 nan 8.250 nan 0.000 0.475 72 K N 3.742 124.146 120.400 0.006 0.000 2.319 72 K HA -0.013 4.308 4.320 0.002 0.000 0.265 72 K C 1.333 177.939 176.600 0.010 0.000 1.000 72 K CA -0.265 56.029 56.287 0.010 0.000 0.943 72 K CB 0.511 33.018 32.500 0.013 0.000 0.950 72 K HN 0.583 nan 8.250 nan 0.000 0.485 73 L N 1.620 122.849 121.223 0.010 0.000 2.079 73 L HA -0.268 4.073 4.340 0.002 0.000 0.210 73 L C 1.980 178.858 176.870 0.012 0.000 1.081 73 L CA 1.446 56.288 54.840 0.003 0.000 0.752 73 L CB -0.564 41.494 42.059 -0.002 0.000 0.896 73 L HN 0.792 nan 8.230 nan 0.000 0.433 74 D N -0.495 119.920 120.400 0.024 0.000 2.117 74 D HA -0.152 4.489 4.640 0.002 0.000 0.198 74 D C 2.041 178.362 176.300 0.035 0.000 0.982 74 D CA 1.135 55.156 54.000 0.035 0.000 0.828 74 D CB -0.799 40.021 40.800 0.034 0.000 0.967 74 D HN 0.159 nan 8.370 nan 0.000 0.464 75 V N 0.476 120.404 119.914 0.024 0.000 2.307 75 V HA -0.175 3.945 4.120 0.002 0.000 0.245 75 V C 2.576 178.684 176.094 0.024 0.000 1.045 75 V CA 1.339 63.653 62.300 0.023 0.000 1.024 75 V CB -0.677 31.155 31.823 0.014 0.000 0.651 75 V HN 0.160 nan 8.190 nan 0.000 0.449 76 L N 0.307 121.538 121.223 0.014 0.000 2.046 76 L HA -0.137 4.204 4.340 0.002 0.000 0.208 76 L C 2.496 179.371 176.870 0.007 0.000 1.077 76 L CA 2.205 57.047 54.840 0.005 0.000 0.747 76 L CB -0.725 41.330 42.059 -0.007 0.000 0.896 76 L HN 0.281 nan 8.230 nan 0.000 0.432 77 S N -0.216 115.493 115.700 0.015 0.000 2.368 77 S HA -0.196 4.275 4.470 0.002 0.000 0.225 77 S C 1.812 176.445 174.600 0.055 0.000 1.030 77 S CA 1.460 59.676 58.200 0.026 0.000 0.999 77 S CB -0.639 62.592 63.200 0.051 0.000 0.844 77 S HN 0.619 nan 8.310 nan 0.000 0.459 78 N N 1.558 120.311 118.700 0.088 0.000 2.142 78 N HA -0.117 4.624 4.740 0.002 0.000 0.186 78 N C 1.133 176.701 175.510 0.097 0.000 1.023 78 N CA 1.482 54.624 53.050 0.153 0.000 0.852 78 N CB -0.264 38.303 38.487 0.133 0.000 0.998 78 N HN 0.185 nan 8.380 nan 0.000 0.424 79 D N 0.087 120.517 120.400 0.050 0.000 2.117 79 D HA -0.118 4.522 4.640 0.002 0.000 0.197 79 D C 2.009 178.307 176.300 -0.003 0.000 0.987 79 D CA 0.680 54.695 54.000 0.025 0.000 0.829 79 D CB -0.281 40.527 40.800 0.014 0.000 0.961 79 D HN 0.334 nan 8.370 nan 0.000 0.460 80 L N 0.343 121.556 121.223 -0.017 0.000 2.017 80 L HA -0.149 4.192 4.340 0.002 0.000 0.208 80 L C 2.584 179.399 176.870 -0.092 0.000 1.073 80 L CA 0.662 55.476 54.840 -0.043 0.000 0.745 80 L CB -0.332 41.703 42.059 -0.040 0.000 0.894 80 L HN -0.063 nan 8.230 nan 0.000 0.432 81 V N 0.106 119.932 119.914 -0.146 0.000 2.295 81 V HA -0.300 3.821 4.120 0.002 0.000 0.246 81 V C 2.305 178.218 176.094 -0.302 0.000 1.049 81 V CA 1.876 63.974 62.300 -0.338 0.000 1.024 81 V CB -0.339 31.063 31.823 -0.701 0.000 0.648 81 V HN 0.301 nan 8.190 nan 0.000 0.447 82 I N 0.318 120.800 120.570 -0.147 0.000 2.127 82 I HA -0.251 3.920 4.170 0.002 0.000 0.241 82 I C 2.476 178.570 176.117 -0.038 0.000 1.075 82 I CA 1.682 62.968 61.300 -0.024 0.000 1.334 82 I CB -0.574 37.478 38.000 0.086 0.000 1.040 82 I HN 0.376 nan 8.210 nan 0.000 0.405 83 N N 0.563 119.243 118.700 -0.034 0.000 2.084 83 N HA -0.126 4.615 4.740 0.002 0.000 0.190 83 N C 1.933 177.423 175.510 -0.032 0.000 1.030 83 N CA 1.335 54.370 53.050 -0.026 0.000 0.849 83 N CB -0.253 38.224 38.487 -0.017 0.000 1.012 83 N HN 0.175 nan 8.380 nan 0.000 0.423 84 V N 1.936 121.818 119.914 -0.055 0.000 2.515 84 V HA -0.126 3.995 4.120 0.002 0.000 0.250 84 V C 2.423 178.484 176.094 -0.056 0.000 1.058 84 V CA 1.008 63.277 62.300 -0.051 0.000 1.064 84 V CB -0.389 31.389 31.823 -0.075 0.000 0.675 84 V HN 0.230 nan 8.190 nan 0.000 0.461 85 L N -0.609 120.557 121.223 -0.094 0.000 2.072 85 L HA -0.133 4.208 4.340 0.002 0.000 0.205 85 L C 2.595 179.448 176.870 -0.029 0.000 1.079 85 L CA 1.531 56.322 54.840 -0.082 0.000 0.752 85 L CB -0.519 41.464 42.059 -0.128 0.000 0.906 85 L HN 0.262 nan 8.230 nan 0.000 0.436 86 K N -0.284 120.094 120.400 -0.036 0.000 2.097 86 K HA -0.107 4.214 4.320 0.002 0.000 0.206 86 K C 2.032 178.591 176.600 -0.068 0.000 1.049 86 K CA 1.467 57.715 56.287 -0.065 0.000 0.933 86 K CB -0.109 32.348 32.500 -0.073 0.000 0.717 86 K HN 0.145 nan 8.250 nan 0.000 0.442 87 S N 0.759 116.479 115.700 0.033 0.000 2.603 87 S HA -0.063 4.407 4.470 0.002 0.000 0.229 87 S C 1.769 176.598 174.600 0.381 0.000 0.972 87 S CA 1.066 59.387 58.200 0.203 0.000 0.935 87 S CB -0.077 63.205 63.200 0.136 0.000 0.769 87 S HN 0.389 nan 8.310 nan 0.000 0.536 88 S N 0.496 116.340 115.700 0.240 0.000 2.496 88 S HA 0.085 4.556 4.470 0.002 0.000 0.224 88 S C 0.653 175.487 174.600 0.390 0.000 0.996 88 S CA -0.128 58.205 58.200 0.222 0.000 0.927 88 S CB -0.726 62.525 63.200 0.084 0.000 0.774 88 S HN 0.322 nan 8.310 nan 0.000 0.524 89 F N 0.186 120.141 119.950 0.007 0.000 3.069 89 F HA -0.264 4.263 4.527 -0.001 0.000 0.285 89 F C 1.268 177.089 175.800 0.035 0.000 0.827 89 F CA 0.178 58.188 58.000 0.016 0.000 1.108 89 F CB -1.790 37.215 39.000 0.010 0.000 1.252 89 F HN 0.446 nan 8.300 nan 0.000 0.483 90 A N -1.223 121.712 122.820 0.191 0.000 2.469 90 A HA 0.483 4.804 4.320 0.002 0.000 0.245 90 A C 1.005 178.711 177.584 0.203 0.000 1.221 90 A CA 0.773 52.932 52.037 0.202 0.000 0.946 90 A CB 0.168 19.297 19.000 0.215 0.000 1.049 90 A HN 0.417 nan 8.150 nan 0.000 0.529 91 T N -4.113 110.511 114.554 0.118 0.000 2.924 91 T HA 0.456 4.807 4.350 0.002 0.000 0.291 91 T C 0.593 175.322 174.700 0.049 0.000 1.045 91 T CA -0.028 62.137 62.100 0.109 0.000 1.015 91 T CB 1.449 70.373 68.868 0.094 0.000 1.103 91 T HN 0.685 nan 8.240 nan 0.000 0.496 92 C N 0.283 119.615 119.300 0.054 0.000 3.480 92 C HA 0.669 5.130 4.460 0.002 0.000 0.480 92 C C -0.087 174.922 174.990 0.032 0.000 1.410 92 C CA -0.338 58.693 59.018 0.022 0.000 2.172 92 C CB -0.569 27.176 27.740 0.008 0.000 3.162 92 C HN 0.670 nan 8.230 nan 0.000 0.635 93 V N 2.296 122.247 119.914 0.062 0.000 2.686 93 V HA 0.569 4.690 4.120 0.002 0.000 0.306 93 V C -0.932 175.226 176.094 0.107 0.000 1.065 93 V CA -0.193 62.145 62.300 0.065 0.000 0.894 93 V CB 1.856 33.709 31.823 0.048 0.000 1.004 93 V HN 0.399 nan 8.190 nan 0.000 0.424 94 L N 4.668 125.956 121.223 0.109 0.000 2.365 94 L HA 0.768 5.109 4.340 0.002 0.000 0.273 94 L C -0.980 175.938 176.870 0.080 0.000 1.000 94 L CA -0.921 54.024 54.840 0.174 0.000 0.819 94 L CB 2.300 44.512 42.059 0.255 0.000 1.284 94 L HN 0.341 nan 8.230 nan 0.000 0.418 95 V N 1.584 121.509 119.914 0.019 0.000 2.407 95 V HA 0.421 4.542 4.120 0.002 0.000 0.291 95 V C -0.212 175.584 176.094 -0.496 0.000 1.018 95 V CA -0.329 61.899 62.300 -0.119 0.000 0.842 95 V CB 1.827 33.645 31.823 -0.009 0.000 0.996 95 V HN 0.809 nan 8.190 nan 0.000 0.426 96 S N 2.648 117.992 115.700 -0.594 0.000 2.503 96 S HA 0.346 4.817 4.470 0.002 0.000 0.301 96 S C 0.846 175.025 174.600 -0.702 0.000 1.087 96 S CA -0.486 57.101 58.200 -1.021 0.000 1.042 96 S CB 1.843 64.590 63.200 -0.756 0.000 1.043 96 S HN 0.842 nan 8.310 nan 0.000 0.489 97 E N 2.093 121.676 120.200 -1.029 0.000 2.265 97 E HA -0.112 4.239 4.350 0.002 0.000 0.196 97 E C 0.570 176.970 176.600 -0.334 0.000 0.996 97 E CA 1.112 56.997 56.400 -0.859 0.000 0.832 97 E CB 0.159 29.435 29.700 -0.707 0.000 0.756 97 E HN 0.689 nan 8.360 nan 0.000 0.491 98 E N 0.579 120.621 120.200 -0.263 0.000 2.474 98 E HA 0.041 4.392 4.350 0.002 0.000 0.194 98 E C -0.454 176.086 176.600 -0.099 0.000 1.041 98 E CA 0.236 56.556 56.400 -0.133 0.000 0.874 98 E CB 0.232 29.893 29.700 -0.064 0.000 0.914 98 E HN 0.208 nan 8.360 nan 0.000 0.498 99 D N 0.473 120.816 120.400 -0.094 0.000 2.391 99 D HA 0.065 4.706 4.640 0.002 0.000 0.245 99 D C 1.010 177.348 176.300 0.064 0.000 1.069 99 D CA -0.305 53.683 54.000 -0.020 0.000 0.831 99 D CB 1.541 42.338 40.800 -0.006 0.000 1.204 99 D HN -0.119 nan 8.370 nan 0.000 0.503 100 K N 1.006 121.427 120.400 0.035 0.000 2.209 100 K HA -0.105 4.216 4.320 0.002 0.000 0.204 100 K C -0.155 176.580 176.600 0.225 0.000 1.048 100 K CA 0.759 57.100 56.287 0.089 0.000 0.940 100 K CB -0.132 32.380 32.500 0.022 0.000 0.729 100 K HN 0.218 nan 8.250 nan 0.000 0.451 101 N N 0.083 118.861 118.700 0.130 0.000 2.292 101 N HA 0.407 5.148 4.740 0.002 0.000 0.303 101 N C -1.537 174.000 175.510 0.044 0.000 1.140 101 N CA -0.623 52.475 53.050 0.080 0.000 0.788 101 N CB 1.854 40.367 38.487 0.044 0.000 1.361 101 N HN 0.281 nan 8.380 nan 0.000 0.489 102 A N 1.056 123.879 122.820 0.006 0.000 2.462 102 A HA 0.296 4.617 4.320 0.002 0.000 0.243 102 A C -0.122 177.470 177.584 0.012 0.000 1.076 102 A CA 0.024 52.056 52.037 -0.007 0.000 0.773 102 A CB -0.264 18.724 19.000 -0.020 0.000 1.010 102 A HN 0.650 nan 8.150 nan 0.000 0.493 103 I N 3.086 123.670 120.570 0.024 0.000 2.315 103 I HA 0.181 4.352 4.170 0.002 0.000 0.291 103 I C -0.484 175.650 176.117 0.029 0.000 1.006 103 I CA -0.406 60.914 61.300 0.032 0.000 1.265 103 I CB 1.060 39.093 38.000 0.055 0.000 1.387 103 I HN 0.387 nan 8.210 nan 0.000 0.475 104 I N 7.547 128.126 120.570 0.015 0.000 2.297 104 I HA 0.194 4.365 4.170 0.002 0.000 0.291 104 I C 0.360 176.475 176.117 -0.003 0.000 1.033 104 I CA -0.560 60.744 61.300 0.006 0.000 1.253 104 I CB 0.990 38.990 38.000 -0.001 0.000 1.396 104 I HN 0.159 nan 8.210 nan 0.000 0.476 105 V N 6.680 126.590 119.914 -0.007 0.000 2.763 105 V HA -0.057 4.064 4.120 0.002 0.000 0.306 105 V C 0.724 176.788 176.094 -0.050 0.000 1.059 105 V CA -0.439 61.841 62.300 -0.033 0.000 1.138 105 V CB 0.013 31.811 31.823 -0.041 0.000 0.940 105 V HN 0.657 nan 8.190 nan 0.000 0.489 106 E N 6.228 126.385 120.200 -0.071 0.000 2.442 106 E HA 0.073 4.424 4.350 0.002 0.000 0.262 106 E C -1.733 174.817 176.600 -0.083 0.000 1.004 106 E CA -1.132 55.225 56.400 -0.071 0.000 0.928 106 E CB -0.116 29.535 29.700 -0.082 0.000 0.937 106 E HN 0.397 nan 8.360 nan 0.000 0.446 107 P HA -0.258 nan 4.420 nan 0.000 0.216 107 P C 0.834 178.101 177.300 -0.055 0.000 1.150 107 P CA 1.580 64.653 63.100 -0.044 0.000 0.843 107 P CB 0.096 31.781 31.700 -0.025 0.000 0.787 108 E N 0.351 120.510 120.200 -0.068 0.000 2.265 108 E HA -0.162 4.189 4.350 0.002 0.000 0.196 108 E C 0.959 177.446 176.600 -0.189 0.000 0.996 108 E CA 1.076 57.439 56.400 -0.061 0.000 0.832 108 E CB -0.507 29.169 29.700 -0.040 0.000 0.756 108 E HN 0.273 nan 8.360 nan 0.000 0.491 109 K N 0.585 120.770 120.400 -0.358 0.000 2.506 109 K HA 0.205 4.526 4.320 0.002 0.000 0.204 109 K C -0.057 176.326 176.600 -0.362 0.000 1.045 109 K CA -0.414 55.404 56.287 -0.781 0.000 1.074 109 K CB 0.819 32.762 32.500 -0.927 0.000 0.842 109 K HN -0.078 nan 8.250 nan 0.000 0.514 110 R N 1.187 121.592 120.500 -0.159 0.000 2.442 110 R HA 0.175 4.516 4.340 0.002 0.000 0.291 110 R C -0.032 176.264 176.300 -0.007 0.000 1.069 110 R CA 0.100 56.161 56.100 -0.066 0.000 1.022 110 R CB 0.557 30.831 30.300 -0.044 0.000 0.976 110 R HN 0.220 nan 8.270 nan 0.000 0.443 111 G N 1.809 110.617 108.800 0.013 0.000 3.175 111 G HA2 0.190 4.151 3.960 0.002 0.000 0.255 111 G HA3 0.190 4.151 3.960 0.002 0.000 0.255 111 G C -0.455 174.433 174.900 -0.021 0.000 1.352 111 G CA -0.657 44.464 45.100 0.035 0.000 1.037 111 G HN 0.686 nan 8.290 nan 0.000 0.556 112 K N -1.350 118.983 120.400 -0.111 0.000 2.374 112 K HA 0.268 4.588 4.320 0.002 0.000 0.196 112 K C -0.783 175.628 176.600 -0.315 0.000 1.023 112 K CA -0.096 56.048 56.287 -0.237 0.000 1.103 112 K CB 0.148 32.441 32.500 -0.344 0.000 0.848 112 K HN 0.301 nan 8.250 nan 0.000 0.528 113 Y N 0.891 121.216 120.300 0.042 0.000 2.387 113 Y HA 0.359 4.909 4.550 0.000 0.000 0.330 113 Y C -0.014 175.930 175.900 0.074 0.000 1.133 113 Y CA -1.275 56.859 58.100 0.057 0.000 1.152 113 Y CB 1.790 40.275 38.460 0.041 0.000 1.215 113 Y HN -0.294 nan 8.280 nan 0.000 0.466 114 V N 3.958 124.054 119.914 0.304 0.000 2.417 114 V HA 0.495 4.616 4.120 0.002 0.000 0.291 114 V C -0.725 175.537 176.094 0.281 0.000 1.024 114 V CA -0.859 61.590 62.300 0.248 0.000 0.861 114 V CB 1.470 33.431 31.823 0.230 0.000 0.985 114 V HN 0.504 nan 8.190 nan 0.000 0.436 115 V N 3.792 123.856 119.914 0.251 0.000 2.487 115 V HA 0.416 4.537 4.120 0.002 0.000 0.298 115 V C -0.292 176.014 176.094 0.353 0.000 1.028 115 V CA -0.488 61.979 62.300 0.277 0.000 0.860 115 V CB 1.710 33.670 31.823 0.228 0.000 0.991 115 V HN 0.957 nan 8.190 nan 0.000 0.427 116 C N 6.431 125.942 119.300 0.351 0.000 2.322 116 C HA 0.879 5.340 4.460 0.002 0.000 0.324 116 C C -0.246 174.980 174.990 0.393 0.000 1.284 116 C CA -0.807 58.398 59.018 0.311 0.000 1.606 116 C CB -0.370 27.566 27.740 0.327 0.000 2.251 116 C HN 0.844 nan 8.230 nan 0.000 0.502 117 F N 0.387 120.438 119.950 0.169 0.000 2.645 117 F HA 0.690 5.216 4.527 -0.000 0.000 0.310 117 F C -1.010 174.766 175.800 -0.039 0.000 1.102 117 F CA -1.132 56.950 58.000 0.137 0.000 0.952 117 F CB 1.118 40.193 39.000 0.125 0.000 1.326 117 F HN 0.305 nan 8.300 nan 0.000 0.456 118 D N 3.573 124.099 120.400 0.210 0.000 2.464 118 D HA 0.365 5.006 4.640 0.002 0.000 0.243 118 D C -1.757 174.693 176.300 0.249 0.000 1.104 118 D CA -2.620 51.417 54.000 0.063 0.000 0.883 118 D CB 1.790 42.687 40.800 0.161 0.000 1.050 118 D HN 0.292 nan 8.370 nan 0.000 0.524 119 P HA -0.118 nan 4.420 nan 0.000 0.216 119 P C 0.418 177.852 177.300 0.223 0.000 1.153 119 P CA 0.520 63.809 63.100 0.315 0.000 0.858 119 P CB 0.821 32.708 31.700 0.312 0.000 0.789 120 L N 0.048 121.370 121.223 0.165 0.000 2.457 120 L HA 0.386 4.727 4.340 0.002 0.000 0.259 120 L C -0.982 175.959 176.870 0.118 0.000 1.377 120 L CA -0.998 53.939 54.840 0.161 0.000 0.887 120 L CB 0.392 42.523 42.059 0.121 0.000 1.085 120 L HN -0.291 nan 8.230 nan 0.000 0.509 121 D N 2.421 122.890 120.400 0.114 0.000 2.455 121 D HA 0.474 5.115 4.640 0.002 0.000 0.241 121 D C 1.065 177.400 176.300 0.058 0.000 1.138 121 D CA 1.709 55.753 54.000 0.074 0.000 0.877 121 D CB 0.821 41.650 40.800 0.047 0.000 1.187 121 D HN 0.807 nan 8.370 nan 0.000 0.451 122 G N 2.525 111.356 108.800 0.051 0.000 2.392 122 G HA2 -0.251 3.710 3.960 0.002 0.000 0.215 122 G HA3 -0.251 3.710 3.960 0.002 0.000 0.215 122 G C 0.954 175.887 174.900 0.055 0.000 1.097 122 G CA 0.504 45.631 45.100 0.044 0.000 0.840 122 G HN 0.560 nan 8.290 nan 0.000 0.492 123 S N 0.195 115.931 115.700 0.060 0.000 2.372 123 S HA -0.214 4.257 4.470 0.002 0.000 0.227 123 S C 2.869 177.503 174.600 0.056 0.000 1.044 123 S CA 2.751 60.985 58.200 0.056 0.000 1.050 123 S CB -0.271 62.961 63.200 0.053 0.000 0.901 123 S HN 1.935 nan 8.310 nan 0.000 0.447 124 S N 0.865 116.604 115.700 0.066 0.000 2.469 124 S HA 0.020 4.491 4.470 0.002 0.000 0.238 124 S C 1.476 176.109 174.600 0.055 0.000 0.998 124 S CA 1.046 59.286 58.200 0.067 0.000 0.957 124 S CB -0.489 62.764 63.200 0.088 0.000 0.764 124 S HN 0.573 nan 8.310 nan 0.000 0.514 125 N N 0.789 119.518 118.700 0.048 0.000 2.280 125 N HA 0.345 5.086 4.740 0.002 0.000 0.192 125 N C 1.294 176.828 175.510 0.041 0.000 1.109 125 N CA 0.178 53.251 53.050 0.039 0.000 0.855 125 N CB -0.137 38.365 38.487 0.026 0.000 0.974 125 N HN 0.473 nan 8.380 nan 0.000 0.482 126 I N 1.008 121.605 120.570 0.045 0.000 2.127 126 I HA -0.260 3.910 4.170 0.002 0.000 0.241 126 I C 1.304 177.443 176.117 0.038 0.000 1.075 126 I CA 1.308 62.634 61.300 0.043 0.000 1.334 126 I CB -0.078 37.948 38.000 0.043 0.000 1.040 126 I HN -0.051 nan 8.210 nan 0.000 0.405 127 D N 0.318 120.740 120.400 0.037 0.000 2.264 127 D HA -0.113 4.528 4.640 0.002 0.000 0.208 127 D C 1.809 178.128 176.300 0.032 0.000 0.966 127 D CA 1.105 55.126 54.000 0.035 0.000 0.864 127 D CB -0.244 40.577 40.800 0.035 0.000 0.933 127 D HN 0.521 nan 8.370 nan 0.000 0.499 128 C N -0.544 118.775 119.300 0.032 0.000 2.693 128 C HA 0.451 4.912 4.460 0.002 0.000 0.286 128 C C 1.383 176.389 174.990 0.026 0.000 1.277 128 C CA -0.635 58.400 59.018 0.028 0.000 1.705 128 C CB -1.429 26.328 27.740 0.029 0.000 1.879 128 C HN 0.325 nan 8.230 nan 0.000 0.607 129 L N -0.821 120.418 121.223 0.028 0.000 4.232 129 L HA -0.165 4.176 4.340 0.002 0.000 0.415 129 L C 0.404 177.291 176.870 0.030 0.000 1.168 129 L CA -0.017 54.840 54.840 0.027 0.000 0.966 129 L CB -2.266 39.805 42.059 0.021 0.000 2.052 129 L HN 0.428 nan 8.230 nan 0.000 0.887 130 V N -0.164 119.767 119.914 0.029 0.000 2.953 130 V HA 0.212 4.333 4.120 0.002 0.000 0.304 130 V C 1.301 177.413 176.094 0.030 0.000 1.073 130 V CA 0.004 62.319 62.300 0.024 0.000 1.064 130 V CB 1.771 33.604 31.823 0.016 0.000 1.047 130 V HN 0.315 nan 8.190 nan 0.000 0.478 131 S N 4.001 119.714 115.700 0.021 0.000 2.573 131 S HA 0.219 4.690 4.470 0.002 0.000 0.297 131 S C -0.105 174.513 174.600 0.029 0.000 1.280 131 S CA 0.223 58.439 58.200 0.027 0.000 1.061 131 S CB -0.344 62.852 63.200 -0.008 0.000 0.812 131 S HN 0.578 nan 8.310 nan 0.000 0.500 132 I N -1.306 119.312 120.570 0.081 0.000 3.343 132 I HA 1.041 5.212 4.170 0.002 0.000 0.315 132 I C 0.165 176.351 176.117 0.116 0.000 1.153 132 I CA -1.236 60.125 61.300 0.102 0.000 0.952 132 I CB 2.020 40.110 38.000 0.150 0.000 1.287 132 I HN 0.688 nan 8.210 nan 0.000 0.472 133 G N 0.264 109.128 108.800 0.108 0.000 2.554 133 G HA2 0.581 4.542 3.960 0.002 0.000 0.306 133 G HA3 0.581 4.542 3.960 0.002 0.000 0.306 133 G C -1.774 173.188 174.900 0.104 0.000 1.320 133 G CA -0.487 44.560 45.100 -0.088 0.000 0.800 133 G HN 0.667 nan 8.290 nan 0.000 0.481 134 T N 0.744 115.325 114.554 0.046 0.000 2.841 134 T HA 0.632 4.983 4.350 0.002 0.000 0.285 134 T C -0.346 174.490 174.700 0.226 0.000 0.991 134 T CA -0.118 62.107 62.100 0.207 0.000 0.966 134 T CB 1.097 70.134 68.868 0.282 0.000 0.962 134 T HN 0.453 nan 8.240 nan 0.000 0.438 135 I N 4.198 124.914 120.570 0.245 0.000 2.493 135 I HA 0.719 4.890 4.170 0.002 0.000 0.298 135 I C -0.802 175.499 176.117 0.307 0.000 0.998 135 I CA -1.168 60.247 61.300 0.191 0.000 1.137 135 I CB 1.504 39.576 38.000 0.120 0.000 1.310 135 I HN 0.640 nan 8.210 nan 0.000 0.445 136 F N 2.420 122.455 119.950 0.142 0.000 2.631 136 F HA 0.929 5.458 4.527 0.003 0.000 0.308 136 F C -0.476 175.346 175.800 0.037 0.000 1.097 136 F CA -0.932 57.144 58.000 0.126 0.000 0.952 136 F CB 1.610 40.646 39.000 0.060 0.000 1.307 136 F HN 0.433 nan 8.300 nan 0.000 0.450 137 G N 2.438 111.357 108.800 0.198 0.000 2.687 137 G HA2 0.682 4.643 3.960 0.002 0.000 0.301 137 G HA3 0.682 4.643 3.960 0.002 0.000 0.301 137 G C -1.912 172.953 174.900 -0.058 0.000 1.416 137 G CA -0.923 44.142 45.100 -0.059 0.000 1.005 137 G HN 0.802 nan 8.290 nan 0.000 0.509 138 I N 1.412 121.835 120.570 -0.245 0.000 2.465 138 I HA 0.438 4.609 4.170 0.002 0.000 0.291 138 I C -1.030 174.885 176.117 -0.337 0.000 1.014 138 I CA -0.829 60.367 61.300 -0.173 0.000 1.093 138 I CB 1.946 39.865 38.000 -0.135 0.000 1.267 138 I HN 0.381 nan 8.210 nan 0.000 0.431 139 Y N 3.672 124.041 120.300 0.114 0.000 2.562 139 Y HA 0.615 5.165 4.550 0.001 0.000 0.343 139 Y C 0.022 176.069 175.900 0.245 0.000 1.025 139 Y CA -0.947 57.228 58.100 0.126 0.000 1.082 139 Y CB 1.600 40.104 38.460 0.075 0.000 1.264 139 Y HN 0.438 nan 8.280 nan 0.000 0.478 140 R N 1.819 122.531 120.500 0.354 0.000 2.312 140 R HA 0.297 4.638 4.340 0.002 0.000 0.311 140 R C -0.741 175.608 176.300 0.081 0.000 1.004 140 R CA -0.778 55.419 56.100 0.162 0.000 0.902 140 R CB 0.737 31.103 30.300 0.110 0.000 1.073 140 R HN 0.624 nan 8.270 nan 0.000 0.457 141 K N 3.582 123.975 120.400 -0.012 0.000 2.402 141 K HA 0.016 4.337 4.320 0.002 0.000 0.285 141 K C -0.746 175.841 176.600 -0.021 0.000 1.054 141 K CA 0.167 56.447 56.287 -0.011 0.000 1.001 141 K CB 0.373 32.851 32.500 -0.036 0.000 0.946 141 K HN 0.593 nan 8.250 nan 0.000 0.473 142 N N 2.962 121.656 118.700 -0.010 0.000 3.040 142 N HA 0.065 4.806 4.740 0.002 0.000 0.305 142 N C -1.367 174.132 175.510 -0.018 0.000 1.611 142 N CA -0.133 52.910 53.050 -0.011 0.000 1.049 142 N CB 1.107 39.594 38.487 -0.001 0.000 1.342 142 N HN 0.452 nan 8.380 nan 0.000 0.497 143 S N -0.802 114.885 115.700 -0.022 0.000 2.556 143 S HA 0.185 4.656 4.470 0.002 0.000 0.280 143 S C 0.647 175.235 174.600 -0.021 0.000 1.141 143 S CA -0.541 57.647 58.200 -0.021 0.000 0.883 143 S CB 0.635 63.822 63.200 -0.023 0.000 1.103 143 S HN 0.327 nan 8.310 nan 0.000 0.453 144 T N -0.201 114.342 114.554 -0.018 0.000 3.081 144 T HA 0.234 4.585 4.350 0.002 0.000 0.250 144 T C 0.291 174.981 174.700 -0.016 0.000 1.100 144 T CA 0.106 62.196 62.100 -0.017 0.000 1.038 144 T CB -0.320 68.539 68.868 -0.014 0.000 0.962 144 T HN 0.536 nan 8.240 nan 0.000 0.516 145 D N 2.161 122.552 120.400 -0.016 0.000 2.371 145 D HA 0.101 4.742 4.640 0.002 0.000 0.242 145 D C 0.253 176.544 176.300 -0.015 0.000 1.218 145 D CA -0.174 53.818 54.000 -0.015 0.000 0.945 145 D CB 0.670 41.461 40.800 -0.015 0.000 1.137 145 D HN 0.468 nan 8.370 nan 0.000 0.464 146 E N 1.326 121.518 120.200 -0.013 0.000 2.452 146 E HA 0.016 4.367 4.350 0.002 0.000 0.261 146 E C -2.028 174.564 176.600 -0.013 0.000 0.987 146 E CA -1.246 55.146 56.400 -0.013 0.000 0.926 146 E CB 0.461 30.154 29.700 -0.011 0.000 0.934 146 E HN 0.103 nan 8.360 nan 0.000 0.452 147 P HA -0.060 nan 4.420 nan 0.000 0.265 147 P C -0.999 176.295 177.300 -0.010 0.000 1.193 147 P CA 0.189 63.282 63.100 -0.011 0.000 0.765 147 P CB 0.967 32.663 31.700 -0.008 0.000 0.823 148 S N 0.728 116.421 115.700 -0.012 0.000 2.727 148 S HA 0.228 4.699 4.470 0.002 0.000 0.278 148 S C 1.074 175.663 174.600 -0.019 0.000 1.186 148 S CA -0.574 57.618 58.200 -0.014 0.000 0.836 148 S CB 1.024 64.215 63.200 -0.016 0.000 1.186 148 S HN 0.449 nan 8.310 nan 0.000 0.499 149 E N 0.865 121.050 120.200 -0.024 0.000 2.204 149 E HA -0.134 4.217 4.350 0.002 0.000 0.195 149 E C 1.362 177.932 176.600 -0.050 0.000 0.990 149 E CA 1.022 57.400 56.400 -0.037 0.000 0.821 149 E CB -0.513 29.161 29.700 -0.043 0.000 0.750 149 E HN 0.609 nan 8.360 nan 0.000 0.477 150 K N 0.740 121.113 120.400 -0.046 0.000 2.211 150 K HA -0.145 4.176 4.320 0.002 0.000 0.204 150 K C 1.441 177.999 176.600 -0.071 0.000 1.047 150 K CA 1.457 57.711 56.287 -0.056 0.000 0.935 150 K CB -0.082 32.392 32.500 -0.043 0.000 0.728 150 K HN 0.239 nan 8.250 nan 0.000 0.452 151 D N 0.449 120.815 120.400 -0.057 0.000 2.310 151 D HA -0.081 4.560 4.640 0.002 0.000 0.212 151 D C 1.403 177.643 176.300 -0.101 0.000 0.965 151 D CA 0.751 54.714 54.000 -0.061 0.000 0.879 151 D CB 0.217 41.002 40.800 -0.025 0.000 0.921 151 D HN 0.233 nan 8.370 nan 0.000 0.510 152 A N 0.088 122.848 122.820 -0.100 0.000 2.267 152 A HA 0.152 4.473 4.320 0.002 0.000 0.213 152 A C 1.354 178.804 177.584 -0.224 0.000 1.192 152 A CA -0.178 51.779 52.037 -0.133 0.000 0.851 152 A CB -0.005 18.971 19.000 -0.041 0.000 0.881 152 A HN 0.116 nan 8.150 nan 0.000 0.494 153 L N 1.372 122.482 121.223 -0.188 0.000 2.796 153 L HA 0.189 4.530 4.340 0.002 0.000 0.235 153 L C -0.196 176.545 176.870 -0.214 0.000 1.344 153 L CA -0.023 54.712 54.840 -0.175 0.000 1.245 153 L CB -0.384 41.608 42.059 -0.113 0.000 1.556 153 L HN 0.426 nan 8.230 nan 0.000 0.423 154 Q N 1.618 121.198 119.800 -0.367 0.000 2.301 154 Q HA 0.481 4.822 4.340 0.002 0.000 0.267 154 Q C -2.327 173.519 176.000 -0.256 0.000 1.035 154 Q CA -2.057 53.531 55.803 -0.358 0.000 0.856 154 Q CB 2.280 30.673 28.738 -0.575 0.000 1.337 154 Q HN 0.067 nan 8.270 nan 0.000 0.450 155 P HA -0.029 nan 4.420 nan 0.000 0.272 155 P C 0.300 177.689 177.300 0.148 0.000 1.223 155 P CA 0.114 63.223 63.100 0.016 0.000 0.784 155 P CB 0.760 32.475 31.700 0.025 0.000 0.923 156 G N 3.207 112.118 108.800 0.184 0.000 2.462 156 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 156 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 156 G C 1.456 176.509 174.900 0.255 0.000 1.121 156 G CA 0.338 45.596 45.100 0.263 0.000 0.758 156 G HN 0.671 nan 8.290 nan 0.000 0.559 157 R N 0.081 120.701 120.500 0.201 0.000 2.249 157 R HA -0.008 4.333 4.340 0.002 0.000 0.230 157 R C 1.368 177.796 176.300 0.212 0.000 1.121 157 R CA 1.353 57.568 56.100 0.192 0.000 0.997 157 R CB -0.431 29.943 30.300 0.122 0.000 0.867 157 R HN 0.155 nan 8.270 nan 0.000 0.465 158 N N 0.728 119.580 118.700 0.253 0.000 2.461 158 N HA 0.122 4.863 4.740 0.002 0.000 0.188 158 N C 0.112 175.782 175.510 0.266 0.000 1.134 158 N CA 0.198 53.411 53.050 0.272 0.000 0.878 158 N CB 0.079 38.727 38.487 0.269 0.000 0.972 158 N HN 0.156 nan 8.380 nan 0.000 0.456 159 L N 0.744 122.003 121.223 0.061 0.000 2.514 159 L HA -0.018 4.323 4.340 0.002 0.000 0.280 159 L C 1.577 178.274 176.870 -0.288 0.000 1.223 159 L CA -0.214 54.347 54.840 -0.464 0.000 0.864 159 L CB 0.741 42.279 42.059 -0.868 0.000 1.118 159 L HN 0.021 nan 8.230 nan 0.000 0.494 160 V N -0.497 119.248 119.914 -0.281 0.000 3.621 160 V HA 0.585 4.706 4.120 0.002 0.000 0.263 160 V C 0.498 176.503 176.094 -0.149 0.000 1.272 160 V CA 0.581 62.825 62.300 -0.094 0.000 1.080 160 V CB 0.114 31.951 31.823 0.023 0.000 0.816 160 V HN 0.753 nan 8.190 nan 0.000 0.451 161 A N -0.562 122.052 122.820 -0.342 0.000 2.594 161 A HA 0.950 5.271 4.320 0.002 0.000 0.296 161 A C -0.766 176.620 177.584 -0.329 0.000 1.056 161 A CA 0.093 51.996 52.037 -0.225 0.000 0.693 161 A CB 1.149 20.109 19.000 -0.067 0.000 1.278 161 A HN 1.785 nan 8.150 nan 0.000 0.408 162 A N -0.004 122.673 122.820 -0.239 0.000 2.610 162 A HA 1.076 5.397 4.320 0.002 0.000 0.291 162 A C 0.002 177.284 177.584 -0.503 0.000 1.086 162 A CA 0.194 52.005 52.037 -0.377 0.000 0.677 162 A CB 0.959 19.717 19.000 -0.404 0.000 1.278 162 A HN 2.846 nan 8.150 nan 0.000 0.414 163 G N -1.161 106.978 108.800 -1.101 0.000 2.360 163 G HA2 0.680 4.641 3.960 0.002 0.000 0.276 163 G HA3 0.680 4.641 3.960 0.002 0.000 0.276 163 G C -1.438 172.870 174.900 -0.986 0.000 1.256 163 G CA 0.545 45.081 45.100 -0.940 0.000 0.890 163 G HN 2.345 nan 8.290 nan 0.000 0.486 164 Y N -2.649 117.380 120.300 -0.453 0.000 2.677 164 Y HA 0.844 5.394 4.550 0.001 0.000 0.334 164 Y C -0.427 175.440 175.900 -0.055 0.000 1.196 164 Y CA -1.336 56.655 58.100 -0.181 0.000 1.059 164 Y CB 1.098 39.446 38.460 -0.186 0.000 1.315 164 Y HN 1.563 nan 8.280 nan 0.000 0.455 165 A N 2.085 124.973 122.820 0.114 0.000 2.318 165 A HA 0.713 5.034 4.320 0.002 0.000 0.317 165 A C -2.004 175.365 177.584 -0.358 0.000 1.159 165 A CA -0.677 51.287 52.037 -0.122 0.000 0.799 165 A CB 1.218 20.143 19.000 -0.125 0.000 1.194 165 A HN 0.912 nan 8.150 nan 0.000 0.479 166 L N 2.926 123.962 121.223 -0.313 0.000 2.287 166 L HA 0.632 4.973 4.340 0.002 0.000 0.287 166 L C -1.590 175.050 176.870 -0.384 0.000 1.022 166 L CA -0.315 54.310 54.840 -0.358 0.000 0.814 166 L CB 0.605 42.523 42.059 -0.234 0.000 1.217 166 L HN 0.564 nan 8.230 nan 0.000 0.420 167 Y N 5.416 125.734 120.300 0.030 0.000 2.880 167 Y HA 0.631 5.182 4.550 0.001 0.000 0.329 167 Y C 0.914 176.818 175.900 0.007 0.000 1.156 167 Y CA -0.335 57.781 58.100 0.027 0.000 1.348 167 Y CB 0.319 38.798 38.460 0.033 0.000 1.280 167 Y HN 0.717 nan 8.280 nan 0.000 0.516 168 G N 0.367 109.211 108.800 0.073 0.000 3.134 168 G HA2 0.170 4.131 3.960 0.002 0.000 0.158 168 G HA3 0.170 4.131 3.960 0.002 0.000 0.158 168 G C 1.061 175.991 174.900 0.051 0.000 1.334 168 G CA -0.016 45.109 45.100 0.042 0.000 1.001 168 G HN 0.390 nan 8.290 nan 0.000 0.600 169 S N -0.674 115.047 115.700 0.035 0.000 2.419 169 S HA 0.317 4.788 4.470 0.002 0.000 0.233 169 S C 0.978 175.601 174.600 0.038 0.000 1.016 169 S CA 1.264 59.486 58.200 0.036 0.000 0.974 169 S CB -0.312 62.907 63.200 0.033 0.000 0.786 169 S HN 1.364 nan 8.310 nan 0.000 0.492 170 A N 0.052 122.896 122.820 0.040 0.000 2.569 170 A HA 0.705 5.025 4.320 0.002 0.000 0.290 170 A C -0.571 177.048 177.584 0.059 0.000 1.136 170 A CA -0.730 51.334 52.037 0.045 0.000 0.710 170 A CB 1.151 20.173 19.000 0.036 0.000 1.303 170 A HN 0.145 nan 8.150 nan 0.000 0.413 171 T N 1.683 116.287 114.554 0.083 0.000 2.767 171 T HA 0.580 4.931 4.350 0.002 0.000 0.284 171 T C -0.337 174.443 174.700 0.134 0.000 0.973 171 T CA 0.084 62.262 62.100 0.131 0.000 0.996 171 T CB 0.459 69.467 68.868 0.234 0.000 0.927 171 T HN 0.631 nan 8.240 nan 0.000 0.456 172 M N 4.513 124.158 119.600 0.074 0.000 2.393 172 M HA 0.631 5.112 4.480 0.002 0.000 0.299 172 M C -1.981 174.329 176.300 0.018 0.000 1.103 172 M CA -0.985 54.364 55.300 0.082 0.000 0.910 172 M CB 1.882 34.450 32.600 -0.055 0.000 1.659 172 M HN 0.541 nan 8.290 nan 0.000 0.445 173 L N 5.451 126.692 121.223 0.029 0.000 2.305 173 L HA 0.680 5.021 4.340 0.002 0.000 0.284 173 L C -1.609 175.173 176.870 -0.146 0.000 1.013 173 L CA -0.723 54.006 54.840 -0.184 0.000 0.819 173 L CB 1.640 43.346 42.059 -0.588 0.000 1.227 173 L HN 0.588 nan 8.230 nan 0.000 0.417 174 V N 6.083 125.766 119.914 -0.385 0.000 2.370 174 V HA 0.382 4.503 4.120 0.002 0.000 0.283 174 V C -0.389 175.512 176.094 -0.322 0.000 1.023 174 V CA -0.524 61.527 62.300 -0.415 0.000 0.857 174 V CB 1.593 32.898 31.823 -0.863 0.000 0.985 174 V HN 0.539 nan 8.190 nan 0.000 0.443 175 L N 5.465 126.640 121.223 -0.079 0.000 2.333 175 L HA 0.918 5.259 4.340 0.002 0.000 0.280 175 L C 0.008 176.907 176.870 0.049 0.000 1.004 175 L CA -0.232 54.613 54.840 0.008 0.000 0.820 175 L CB 1.447 43.536 42.059 0.051 0.000 1.247 175 L HN 0.694 nan 8.230 nan 0.000 0.416 176 A N 6.559 129.425 122.820 0.076 0.000 2.318 176 A HA 0.914 5.235 4.320 0.002 0.000 0.324 176 A C -0.658 177.121 177.584 0.325 0.000 1.170 176 A CA -0.569 51.574 52.037 0.177 0.000 0.810 176 A CB 0.954 20.077 19.000 0.206 0.000 1.198 176 A HN 0.798 nan 8.150 nan 0.000 0.484 177 M N 1.552 121.327 119.600 0.292 0.000 2.744 177 M HA 0.270 4.751 4.480 0.002 0.000 0.283 177 M C 1.115 177.560 176.300 0.241 0.000 1.275 177 M CA -0.706 54.773 55.300 0.299 0.000 0.796 177 M CB 1.651 34.375 32.600 0.206 0.000 1.739 177 M HN 0.449 nan 8.290 nan 0.000 0.454 178 V N 2.115 122.160 119.914 0.218 0.000 2.370 178 V HA -0.297 3.824 4.120 0.002 0.000 0.252 178 V C 1.856 177.988 176.094 0.064 0.000 1.068 178 V CA 2.903 65.284 62.300 0.135 0.000 1.061 178 V CB -0.624 31.267 31.823 0.114 0.000 0.656 178 V HN 0.952 nan 8.190 nan 0.000 0.455 179 N N -0.240 118.507 118.700 0.077 0.000 2.463 179 N HA 0.258 4.999 4.740 0.002 0.000 0.181 179 N C 0.704 176.246 175.510 0.053 0.000 1.078 179 N CA 1.126 54.212 53.050 0.059 0.000 0.902 179 N CB 0.664 39.192 38.487 0.068 0.000 0.970 179 N HN 0.704 nan 8.380 nan 0.000 0.451 180 G N -0.672 108.163 108.800 0.058 0.000 2.356 180 G HA2 0.220 4.181 3.960 0.002 0.000 0.288 180 G HA3 0.220 4.181 3.960 0.002 0.000 0.288 180 G C -2.125 172.804 174.900 0.049 0.000 1.302 180 G CA -0.514 44.605 45.100 0.032 0.000 0.887 180 G HN 0.026 nan 8.290 nan 0.000 0.521 181 V N 1.588 121.508 119.914 0.011 0.000 2.459 181 V HA 0.656 4.777 4.120 0.002 0.000 0.295 181 V C -0.472 175.593 176.094 -0.048 0.000 1.029 181 V CA -0.990 61.306 62.300 -0.006 0.000 0.874 181 V CB 1.631 33.437 31.823 -0.029 0.000 0.985 181 V HN 0.653 nan 8.190 nan 0.000 0.438 182 N N 2.021 120.670 118.700 -0.084 0.000 2.225 182 N HA 0.499 5.240 4.740 0.002 0.000 0.298 182 N C -1.391 173.937 175.510 -0.304 0.000 1.076 182 N CA -0.342 52.545 53.050 -0.272 0.000 0.792 182 N CB 2.231 40.436 38.487 -0.470 0.000 1.498 182 N HN 0.569 nan 8.380 nan 0.000 0.474 183 C N 1.963 120.999 119.300 -0.440 0.000 2.329 183 C HA 0.616 5.077 4.460 0.002 0.000 0.329 183 C C -0.557 174.146 174.990 -0.478 0.000 1.275 183 C CA -0.702 58.150 59.018 -0.276 0.000 1.726 183 C CB -1.196 26.479 27.740 -0.109 0.000 2.291 183 C HN 0.530 nan 8.230 nan 0.000 0.514 184 F N 2.900 122.791 119.950 -0.098 0.000 2.493 184 F HA 0.547 5.076 4.527 0.003 0.000 0.329 184 F C 0.171 176.050 175.800 0.131 0.000 1.126 184 F CA -0.872 57.127 58.000 -0.002 0.000 0.937 184 F CB 1.224 40.209 39.000 -0.024 0.000 1.146 184 F HN 0.399 nan 8.300 nan 0.000 0.442 185 M N 4.308 124.059 119.600 0.251 0.000 2.180 185 M HA 0.440 4.921 4.480 0.002 0.000 0.358 185 M C -1.158 175.249 176.300 0.178 0.000 1.233 185 M CA -0.781 54.633 55.300 0.190 0.000 1.114 185 M CB 0.842 33.493 32.600 0.086 0.000 1.594 185 M HN 0.536 nan 8.290 nan 0.000 0.467 186 L N 5.375 126.649 121.223 0.085 0.000 2.313 186 L HA 0.323 4.664 4.340 0.002 0.000 0.282 186 L C -0.752 176.020 176.870 -0.163 0.000 1.092 186 L CA 0.424 55.095 54.840 -0.281 0.000 0.831 186 L CB 0.292 42.084 42.059 -0.444 0.000 1.159 186 L HN 0.656 nan 8.230 nan 0.000 0.442 187 D N 7.514 127.811 120.400 -0.173 0.000 2.428 187 D HA 0.256 4.896 4.640 0.002 0.000 0.221 187 D C -1.788 174.436 176.300 -0.126 0.000 1.123 187 D CA -2.101 51.840 54.000 -0.098 0.000 0.869 187 D CB 1.498 42.262 40.800 -0.060 0.000 1.032 187 D HN 0.423 nan 8.370 nan 0.000 0.506 188 P HA -0.103 nan 4.420 nan 0.000 0.225 188 P C 1.023 178.282 177.300 -0.068 0.000 1.148 188 P CA 0.475 63.520 63.100 -0.093 0.000 0.779 188 P CB 0.327 31.989 31.700 -0.062 0.000 0.780 189 A N 0.832 123.620 122.820 -0.053 0.000 1.969 189 A HA -0.081 4.240 4.320 0.002 0.000 0.218 189 A C 2.073 179.632 177.584 -0.040 0.000 1.169 189 A CA 1.565 53.579 52.037 -0.038 0.000 0.635 189 A CB -1.114 17.870 19.000 -0.028 0.000 0.810 189 A HN 0.409 nan 8.150 nan 0.000 0.445 190 I N -5.821 114.718 120.570 -0.052 0.000 4.240 190 I HA 0.501 4.672 4.170 0.002 0.000 0.331 190 I C 0.957 177.034 176.117 -0.066 0.000 1.381 190 I CA 0.252 61.524 61.300 -0.047 0.000 1.136 190 I CB 0.044 38.025 38.000 -0.032 0.000 1.137 190 I HN 0.285 nan 8.210 nan 0.000 0.411 191 G N 2.210 110.947 108.800 -0.104 0.000 2.350 191 G HA2 -0.293 3.668 3.960 0.002 0.000 0.298 191 G HA3 -0.293 3.668 3.960 0.002 0.000 0.298 191 G C -0.383 174.420 174.900 -0.161 0.000 1.037 191 G CA 0.705 45.717 45.100 -0.146 0.000 1.074 191 G HN 0.636 nan 8.290 nan 0.000 0.511 192 E N -1.060 119.025 120.200 -0.191 0.000 2.272 192 E HA 0.695 5.046 4.350 0.002 0.000 0.269 192 E C -0.601 175.899 176.600 -0.167 0.000 0.877 192 E CA -0.960 55.371 56.400 -0.114 0.000 0.755 192 E CB 0.733 30.420 29.700 -0.023 0.000 1.192 192 E HN 0.086 nan 8.360 nan 0.000 0.422 193 F N 4.179 124.147 119.950 0.030 0.000 2.411 193 F HA 0.353 4.881 4.527 0.001 0.000 0.355 193 F C 0.040 175.938 175.800 0.163 0.000 1.117 193 F CA -0.582 57.463 58.000 0.074 0.000 1.139 193 F CB 0.611 39.612 39.000 0.001 0.000 1.120 193 F HN 0.279 nan 8.300 nan 0.000 0.493 194 I N 5.177 125.932 120.570 0.307 0.000 2.336 194 I HA 0.153 4.324 4.170 0.002 0.000 0.292 194 I C -0.202 176.019 176.117 0.173 0.000 0.991 194 I CA -0.996 60.437 61.300 0.222 0.000 1.227 194 I CB 1.255 39.316 38.000 0.102 0.000 1.366 194 I HN 0.346 nan 8.210 nan 0.000 0.466 195 L N 8.572 129.845 121.223 0.084 0.000 2.500 195 L HA 0.072 4.413 4.340 0.002 0.000 0.272 195 L C 0.840 177.578 176.870 -0.220 0.000 1.149 195 L CA 0.609 55.237 54.840 -0.354 0.000 0.897 195 L CB 0.565 42.425 42.059 -0.332 0.000 1.178 195 L HN 0.542 nan 8.230 nan 0.000 0.473 196 V N -0.175 119.588 119.914 -0.251 0.000 3.612 196 V HA 0.482 4.603 4.120 0.002 0.000 0.268 196 V C -0.136 175.876 176.094 -0.136 0.000 1.365 196 V CA 0.076 62.297 62.300 -0.131 0.000 1.044 196 V CB 0.303 32.090 31.823 -0.060 0.000 0.820 196 V HN 0.708 nan 8.190 nan 0.000 0.444 197 D N 1.476 121.749 120.400 -0.213 0.000 2.602 197 D HA 0.451 5.092 4.640 0.002 0.000 0.245 197 D C -0.773 175.397 176.300 -0.218 0.000 1.325 197 D CA -0.175 53.728 54.000 -0.160 0.000 0.952 197 D CB 2.297 43.032 40.800 -0.109 0.000 1.317 197 D HN 0.282 nan 8.370 nan 0.000 0.577 198 R N 0.972 121.381 120.500 -0.152 0.000 2.428 198 R HA 0.188 4.529 4.340 0.002 0.000 0.294 198 R C -0.166 176.093 176.300 -0.069 0.000 1.000 198 R CA -0.635 55.389 56.100 -0.127 0.000 0.960 198 R CB 0.890 31.149 30.300 -0.069 0.000 1.076 198 R HN 0.251 nan 8.270 nan 0.000 0.475 199 D N 1.384 121.757 120.400 -0.045 0.000 2.740 199 D HA -0.146 4.495 4.640 0.002 0.000 0.231 199 D C -0.752 175.531 176.300 -0.028 0.000 1.194 199 D CA 0.473 54.463 54.000 -0.016 0.000 0.673 199 D CB -0.440 40.364 40.800 0.005 0.000 0.995 199 D HN 0.143 nan 8.370 nan 0.000 0.411 200 V N 1.945 121.832 119.914 -0.045 0.000 2.673 200 V HA 0.064 4.185 4.120 0.002 0.000 0.303 200 V C 0.972 177.050 176.094 -0.027 0.000 1.046 200 V CA 0.417 62.693 62.300 -0.039 0.000 1.126 200 V CB 1.207 33.002 31.823 -0.048 0.000 0.934 200 V HN 0.109 nan 8.190 nan 0.000 0.487 201 K N 4.478 124.866 120.400 -0.020 0.000 2.397 201 K HA 0.536 4.857 4.320 0.002 0.000 0.253 201 K C -0.507 176.088 176.600 -0.007 0.000 0.932 201 K CA -0.734 55.544 56.287 -0.014 0.000 0.795 201 K CB 2.801 35.295 32.500 -0.010 0.000 1.159 201 K HN 0.625 nan 8.250 nan 0.000 0.424 202 I N 2.002 122.570 120.570 -0.003 0.000 2.638 202 I HA 0.050 4.221 4.170 0.002 0.000 0.286 202 I C 0.314 176.440 176.117 0.015 0.000 1.088 202 I CA -0.231 61.074 61.300 0.008 0.000 1.397 202 I CB 0.642 38.650 38.000 0.014 0.000 1.414 202 I HN 0.335 nan 8.210 nan 0.000 0.566 203 K N 6.132 126.546 120.400 0.023 0.000 2.436 203 K HA 0.022 4.343 4.320 0.002 0.000 0.275 203 K C 0.795 177.413 176.600 0.031 0.000 0.999 203 K CA -0.494 55.806 56.287 0.022 0.000 0.980 203 K CB 0.540 33.053 32.500 0.022 0.000 0.919 203 K HN 0.474 nan 8.250 nan 0.000 0.484 204 K N 1.821 122.237 120.400 0.027 0.000 2.147 204 K HA -0.120 4.201 4.320 0.002 0.000 0.205 204 K C 0.547 177.180 176.600 0.054 0.000 1.049 204 K CA 1.381 57.689 56.287 0.034 0.000 0.936 204 K CB -0.014 32.503 32.500 0.027 0.000 0.722 204 K HN 0.455 nan 8.250 nan 0.000 0.446 205 K N -0.368 120.065 120.400 0.054 0.000 2.501 205 K HA 0.384 4.705 4.320 0.002 0.000 0.252 205 K C -0.507 176.123 176.600 0.050 0.000 0.934 205 K CA -0.432 55.904 56.287 0.082 0.000 0.797 205 K CB 1.976 34.528 32.500 0.088 0.000 1.270 205 K HN 0.064 nan 8.250 nan 0.000 0.431 206 G N -0.029 108.814 108.800 0.071 0.000 2.795 206 G HA2 0.385 4.346 3.960 0.002 0.000 0.267 206 G HA3 0.385 4.346 3.960 0.002 0.000 0.267 206 G C -0.243 174.465 174.900 -0.320 0.000 1.362 206 G CA -0.468 44.614 45.100 -0.030 0.000 1.048 206 G HN 0.598 nan 8.290 nan 0.000 0.547 207 S N -1.410 114.022 115.700 -0.447 0.000 3.082 207 S HA 0.448 4.919 4.470 0.002 0.000 0.253 207 S C -0.178 174.130 174.600 -0.487 0.000 0.961 207 S CA -0.335 57.287 58.200 -0.964 0.000 1.129 207 S CB -0.343 62.545 63.200 -0.520 0.000 1.083 207 S HN 0.374 nan 8.310 nan 0.000 0.605 208 I N 2.510 123.046 120.570 -0.057 0.000 2.619 208 I HA 0.524 4.695 4.170 0.002 0.000 0.292 208 I C -1.263 175.119 176.117 0.442 0.000 1.100 208 I CA -1.246 60.178 61.300 0.208 0.000 1.043 208 I CB 2.164 40.248 38.000 0.139 0.000 1.239 208 I HN 0.398 nan 8.210 nan 0.000 0.420 209 Y N 3.412 123.897 120.300 0.309 0.000 2.429 209 Y HA 0.779 5.330 4.550 0.002 0.000 0.342 209 Y C -0.590 175.437 175.900 0.211 0.000 1.004 209 Y CA -1.318 56.943 58.100 0.268 0.000 1.075 209 Y CB 1.804 40.387 38.460 0.205 0.000 1.214 209 Y HN 0.408 nan 8.280 nan 0.000 0.455 210 S N 5.999 121.814 115.700 0.191 0.000 2.707 210 S HA 0.771 5.242 4.470 0.002 0.000 0.312 210 S C -1.364 173.298 174.600 0.102 0.000 1.116 210 S CA -0.542 57.771 58.200 0.188 0.000 1.078 210 S CB 0.076 63.535 63.200 0.432 0.000 0.997 210 S HN 0.865 nan 8.310 nan 0.000 0.477 211 I N 3.850 124.368 120.570 -0.088 0.000 2.882 211 I HA 0.382 4.553 4.170 0.002 0.000 0.298 211 I C -1.592 174.008 176.117 -0.863 0.000 1.462 211 I CA -0.692 60.353 61.300 -0.424 0.000 1.000 211 I CB 1.829 39.704 38.000 -0.208 0.000 1.340 211 I HN 0.585 nan 8.210 nan 0.000 0.462 212 N N 5.121 123.156 118.700 -1.109 0.000 2.415 212 N HA 0.148 4.889 4.740 0.002 0.000 0.250 212 N C 0.220 175.619 175.510 -0.185 0.000 1.127 212 N CA 0.257 52.817 53.050 -0.817 0.000 0.945 212 N CB 0.663 38.852 38.487 -0.496 0.000 1.196 212 N HN 0.589 nan 8.380 nan 0.000 0.499 213 E N 1.619 121.752 120.200 -0.111 0.000 2.511 213 E HA -0.015 4.335 4.350 0.002 0.000 0.196 213 E C 1.367 177.884 176.600 -0.138 0.000 1.066 213 E CA 0.048 56.486 56.400 0.062 0.000 0.871 213 E CB 0.175 29.936 29.700 0.102 0.000 0.863 213 E HN 0.725 nan 8.360 nan 0.000 0.520 214 G N 0.312 108.935 108.800 -0.296 0.000 2.470 214 G HA2 -0.227 3.734 3.960 0.002 0.000 0.220 214 G HA3 -0.227 3.734 3.960 0.002 0.000 0.220 214 G C 0.870 175.455 174.900 -0.525 0.000 1.121 214 G CA 0.328 45.179 45.100 -0.416 0.000 0.766 214 G HN 0.321 nan 8.290 nan 0.000 0.553 215 Y N 0.441 120.522 120.300 -0.365 0.000 2.493 215 Y HA 0.434 4.985 4.550 0.001 0.000 0.275 215 Y C 2.517 177.730 175.900 -1.146 0.000 1.183 215 Y CA -0.322 57.436 58.100 -0.570 0.000 1.258 215 Y CB 0.208 38.411 38.460 -0.428 0.000 1.108 215 Y HN 0.204 nan 8.280 nan 0.000 0.521 216 A N 1.090 123.372 122.820 -0.896 0.000 1.958 216 A HA -0.328 3.993 4.320 0.002 0.000 0.221 216 A C 2.239 179.565 177.584 -0.431 0.000 1.178 216 A CA 2.133 53.712 52.037 -0.763 0.000 0.642 216 A CB -0.472 18.403 19.000 -0.208 0.000 0.816 216 A HN 0.491 nan 8.150 nan 0.000 0.453 217 K N -0.406 119.827 120.400 -0.279 0.000 2.360 217 K HA -0.141 4.180 4.320 0.002 0.000 0.201 217 K C 1.132 177.667 176.600 -0.109 0.000 1.046 217 K CA 1.621 57.826 56.287 -0.138 0.000 0.945 217 K CB -0.088 32.357 32.500 -0.093 0.000 0.750 217 K HN 0.663 nan 8.250 nan 0.000 0.464 218 E N -0.634 119.460 120.200 -0.176 0.000 2.526 218 E HA 0.084 4.435 4.350 0.002 0.000 0.208 218 E C -0.606 176.028 176.600 0.056 0.000 0.997 218 E CA -0.503 55.862 56.400 -0.058 0.000 0.961 218 E CB 0.326 30.007 29.700 -0.032 0.000 1.030 218 E HN 0.029 nan 8.360 nan 0.000 0.483 219 F N 2.784 122.759 119.950 0.040 0.000 2.506 219 F HA 0.052 4.580 4.527 0.001 0.000 0.351 219 F C 1.103 176.919 175.800 0.027 0.000 1.136 219 F CA -1.623 56.395 58.000 0.030 0.000 1.298 219 F CB 0.063 39.077 39.000 0.022 0.000 1.145 219 F HN -0.024 nan 8.300 nan 0.000 0.593 220 D N 2.250 122.798 120.400 0.246 0.000 2.360 220 D HA 0.175 4.815 4.640 0.002 0.000 0.242 220 D C -2.218 174.137 176.300 0.093 0.000 1.184 220 D CA -1.667 52.418 54.000 0.142 0.000 0.930 220 D CB 0.058 40.947 40.800 0.149 0.000 1.161 220 D HN 0.142 nan 8.370 nan 0.000 0.447 221 P HA -0.131 nan 4.420 nan 0.000 0.219 221 P C 1.045 178.405 177.300 0.100 0.000 1.146 221 P CA 2.189 65.324 63.100 0.059 0.000 0.808 221 P CB -0.001 31.684 31.700 -0.025 0.000 0.779 222 A N -0.482 122.300 122.820 -0.063 0.000 1.872 222 A HA -0.146 4.175 4.320 0.002 0.000 0.214 222 A C 2.109 179.506 177.584 -0.312 0.000 1.187 222 A CA 1.265 53.044 52.037 -0.430 0.000 0.614 222 A CB -1.420 16.748 19.000 -1.387 0.000 0.826 222 A HN 0.008 nan 8.150 nan 0.000 0.442 223 I N 0.409 120.823 120.570 -0.260 0.000 2.226 223 I HA -0.192 3.979 4.170 0.002 0.000 0.245 223 I C 2.523 178.581 176.117 -0.099 0.000 1.100 223 I CA 2.047 63.225 61.300 -0.204 0.000 1.374 223 I CB -1.914 35.877 38.000 -0.350 0.000 1.057 223 I HN 0.259 nan 8.210 nan 0.000 0.413 224 T N 0.206 114.756 114.554 -0.007 0.000 2.684 224 T HA -0.237 4.114 4.350 0.002 0.000 0.267 224 T C 1.859 176.568 174.700 0.015 0.000 1.036 224 T CA 1.687 63.826 62.100 0.065 0.000 1.148 224 T CB -0.219 68.709 68.868 0.100 0.000 0.863 224 T HN 0.406 nan 8.240 nan 0.000 0.436 225 E N -0.395 119.810 120.200 0.010 0.000 2.077 225 E HA -0.179 4.171 4.350 0.002 0.000 0.193 225 E C 2.027 178.604 176.600 -0.038 0.000 0.989 225 E CA 0.955 57.353 56.400 -0.003 0.000 0.800 225 E CB -0.207 29.514 29.700 0.035 0.000 0.746 225 E HN 0.601 nan 8.360 nan 0.000 0.452 226 Y N 1.123 121.323 120.300 -0.167 0.000 2.145 226 Y HA -0.198 4.353 4.550 0.002 0.000 0.286 226 Y C 1.974 177.721 175.900 -0.255 0.000 1.145 226 Y CA 1.851 59.826 58.100 -0.208 0.000 1.148 226 Y CB -0.189 38.137 38.460 -0.222 0.000 0.981 226 Y HN 0.042 nan 8.280 nan 0.000 0.507 227 I N -0.148 120.280 120.570 -0.237 0.000 2.286 227 I HA -0.317 3.854 4.170 0.002 0.000 0.248 227 I C 2.360 178.279 176.117 -0.330 0.000 1.115 227 I CA 1.647 62.715 61.300 -0.387 0.000 1.392 227 I CB -0.431 37.475 38.000 -0.157 0.000 1.065 227 I HN 0.245 nan 8.210 nan 0.000 0.418 228 Q N 1.011 120.720 119.800 -0.151 0.000 2.124 228 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 228 Q C 2.234 178.205 176.000 -0.048 0.000 0.977 228 Q CA 1.569 57.360 55.803 -0.020 0.000 0.850 228 Q CB -0.197 28.530 28.738 -0.017 0.000 0.901 228 Q HN 0.266 nan 8.270 nan 0.000 0.429 229 R N -0.626 119.741 120.500 -0.220 0.000 2.148 229 R HA -0.066 4.275 4.340 0.002 0.000 0.223 229 R C 1.434 177.500 176.300 -0.390 0.000 1.088 229 R CA 0.961 56.905 56.100 -0.260 0.000 0.985 229 R CB 0.182 30.291 30.300 -0.319 0.000 0.880 229 R HN 0.027 nan 8.270 nan 0.000 0.451 230 K N 0.471 120.500 120.400 -0.617 0.000 2.217 230 K HA -0.081 4.240 4.320 0.002 0.000 0.202 230 K C 1.672 178.051 176.600 -0.368 0.000 1.051 230 K CA 1.218 57.092 56.287 -0.688 0.000 0.952 230 K CB 0.115 31.966 32.500 -1.081 0.000 0.736 230 K HN 0.229 nan 8.250 nan 0.000 0.453 231 K N -0.747 119.469 120.400 -0.307 0.000 2.202 231 K HA 0.100 4.420 4.320 0.002 0.000 0.201 231 K C 0.149 176.418 176.600 -0.552 0.000 1.051 231 K CA 0.491 56.571 56.287 -0.344 0.000 0.977 231 K CB 0.294 32.622 32.500 -0.287 0.000 0.792 231 K HN -0.051 nan 8.250 nan 0.000 0.469 232 F N 1.610 121.491 119.950 -0.115 0.000 2.531 232 F HA 0.296 4.824 4.527 0.002 0.000 0.333 232 F C -2.530 173.213 175.800 -0.095 0.000 1.292 232 F CA -2.666 55.285 58.000 -0.081 0.000 1.184 232 F CB 0.926 39.884 39.000 -0.070 0.000 1.426 232 F HN -0.289 nan 8.300 nan 0.000 0.559 233 P HA -0.012 nan 4.420 nan 0.000 0.263 233 P C -1.647 175.663 177.300 0.017 0.000 1.195 233 P CA -0.832 62.258 63.100 -0.017 0.000 0.762 233 P CB 0.463 32.156 31.700 -0.013 0.000 0.799 234 P HA -0.172 nan 4.420 nan 0.000 0.222 234 P C 0.555 177.861 177.300 0.010 0.000 1.147 234 P CA 1.419 64.523 63.100 0.007 0.000 0.790 234 P CB 0.060 31.755 31.700 -0.008 0.000 0.780 235 D N -1.314 119.091 120.400 0.009 0.000 2.325 235 D HA -0.048 4.593 4.640 0.002 0.000 0.225 235 D C 0.312 176.622 176.300 0.016 0.000 1.096 235 D CA -0.390 53.618 54.000 0.013 0.000 0.844 235 D CB -1.117 39.691 40.800 0.014 0.000 0.925 235 D HN -0.037 nan 8.370 nan 0.000 0.513 236 N N 0.107 118.819 118.700 0.019 0.000 2.741 236 N HA -0.178 4.563 4.740 0.002 0.000 0.251 236 N C -0.244 175.276 175.510 0.016 0.000 1.112 236 N CA 1.096 54.158 53.050 0.020 0.000 0.750 236 N CB -1.821 36.677 38.487 0.019 0.000 1.119 236 N HN 0.589 nan 8.380 nan 0.000 0.561 237 S N -0.774 114.938 115.700 0.020 0.000 2.634 237 S HA 0.662 5.133 4.470 0.002 0.000 0.261 237 S C 0.750 175.365 174.600 0.024 0.000 1.271 237 S CA -0.232 57.983 58.200 0.026 0.000 0.985 237 S CB 1.698 64.925 63.200 0.044 0.000 0.968 237 S HN 0.438 nan 8.310 nan 0.000 0.568 238 A N 2.248 125.083 122.820 0.025 0.000 2.477 238 A HA 0.486 4.807 4.320 0.002 0.000 0.246 238 A C -1.657 175.961 177.584 0.056 0.000 1.078 238 A CA -1.254 50.795 52.037 0.019 0.000 0.770 238 A CB -0.890 18.112 19.000 0.005 0.000 1.011 238 A HN 0.764 nan 8.150 nan 0.000 0.494 239 P HA 0.068 nan 4.420 nan 0.000 0.270 239 P C -0.807 176.612 177.300 0.198 0.000 1.223 239 P CA 0.087 63.223 63.100 0.060 0.000 0.785 239 P CB 0.304 31.971 31.700 -0.056 0.000 0.923 240 Y N 0.158 120.460 120.300 0.003 0.000 2.379 240 Y HA 0.339 4.890 4.550 0.001 0.000 0.337 240 Y C 1.722 177.721 175.900 0.165 0.000 1.238 240 Y CA 0.418 58.577 58.100 0.099 0.000 1.405 240 Y CB -0.079 38.485 38.460 0.173 0.000 1.310 240 Y HN 0.434 nan 8.280 nan 0.000 0.569 241 G N 0.499 109.435 108.800 0.226 0.000 2.507 241 G HA2 0.542 4.503 3.960 0.002 0.000 0.271 241 G HA3 0.542 4.503 3.960 0.002 0.000 0.271 241 G C -1.129 173.814 174.900 0.073 0.000 1.189 241 G CA -0.347 44.830 45.100 0.127 0.000 0.859 241 G HN 0.803 nan 8.290 nan 0.000 0.542 242 A N 1.531 124.302 122.820 -0.082 0.000 2.337 242 A HA 0.894 5.215 4.320 0.002 0.000 0.329 242 A C -0.077 177.411 177.584 -0.161 0.000 1.146 242 A CA -0.745 51.058 52.037 -0.391 0.000 0.800 242 A CB 1.238 19.951 19.000 -0.478 0.000 1.220 242 A HN 0.537 nan 8.150 nan 0.000 0.472 243 R N 0.721 121.144 120.500 -0.130 0.000 2.548 243 R HA 0.357 4.698 4.340 0.002 0.000 0.280 243 R C -2.369 174.020 176.300 0.148 0.000 1.061 243 R CA -0.407 55.709 56.100 0.026 0.000 0.915 243 R CB 1.596 31.932 30.300 0.059 0.000 1.210 243 R HN 0.783 nan 8.270 nan 0.000 0.442 244 Y N 2.430 122.734 120.300 0.007 0.000 2.379 244 Y HA 0.152 4.703 4.550 0.002 0.000 0.342 244 Y C 0.516 176.458 175.900 0.070 0.000 1.126 244 Y CA -0.409 57.730 58.100 0.065 0.000 1.310 244 Y CB 0.870 39.359 38.460 0.048 0.000 1.115 244 Y HN 0.351 nan 8.280 nan 0.000 0.505 245 V N 3.284 123.112 119.914 -0.143 0.000 2.407 245 V HA -0.062 4.059 4.120 0.002 0.000 0.248 245 V C 1.821 177.778 176.094 -0.228 0.000 1.055 245 V CA 2.524 64.742 62.300 -0.135 0.000 1.049 245 V CB -0.784 30.971 31.823 -0.113 0.000 0.662 245 V HN 1.179 nan 8.190 nan 0.000 0.455 246 G N -0.819 107.653 108.800 -0.546 0.000 2.218 246 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 246 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 246 G C 0.316 175.106 174.900 -0.182 0.000 0.994 246 G CA 0.152 45.004 45.100 -0.413 0.000 0.637 246 G HN 0.508 nan 8.290 nan 0.000 0.505 247 S N 0.660 116.255 115.700 -0.174 0.000 2.456 247 S HA 0.567 5.038 4.470 0.002 0.000 0.316 247 S C 1.124 175.624 174.600 -0.166 0.000 1.089 247 S CA 0.088 58.227 58.200 -0.101 0.000 1.101 247 S CB 1.522 64.675 63.200 -0.077 0.000 0.995 247 S HN 0.384 nan 8.310 nan 0.000 0.468 248 M N 3.849 123.372 119.600 -0.128 0.000 2.106 248 M HA -0.113 4.368 4.480 0.002 0.000 0.259 248 M C 1.947 177.996 176.300 -0.418 0.000 1.068 248 M CA 1.986 57.120 55.300 -0.277 0.000 1.100 248 M CB -0.274 32.239 32.600 -0.144 0.000 1.351 248 M HN 0.582 nan 8.290 nan 0.000 0.404 249 V N 0.567 120.284 119.914 -0.327 0.000 2.332 249 V HA -0.261 3.860 4.120 0.002 0.000 0.248 249 V C 2.318 178.150 176.094 -0.438 0.000 1.055 249 V CA 2.306 64.328 62.300 -0.463 0.000 1.038 249 V CB -0.800 30.820 31.823 -0.337 0.000 0.651 249 V HN 0.625 nan 8.190 nan 0.000 0.450 250 A N -0.777 121.875 122.820 -0.281 0.000 1.872 250 A HA -0.174 4.147 4.320 0.002 0.000 0.214 250 A C 2.030 179.494 177.584 -0.201 0.000 1.187 250 A CA 1.673 53.595 52.037 -0.193 0.000 0.614 250 A CB -0.695 18.226 19.000 -0.132 0.000 0.826 250 A HN 0.621 nan 8.150 nan 0.000 0.442 251 D N -0.211 120.030 120.400 -0.266 0.000 2.144 251 D HA -0.088 4.553 4.640 0.002 0.000 0.200 251 D C 2.070 178.182 176.300 -0.313 0.000 0.978 251 D CA 1.372 55.233 54.000 -0.231 0.000 0.833 251 D CB -0.167 40.529 40.800 -0.173 0.000 0.961 251 D HN 0.222 nan 8.370 nan 0.000 0.470 252 V N 0.626 120.235 119.914 -0.507 0.000 2.379 252 V HA -0.222 3.899 4.120 0.002 0.000 0.245 252 V C 2.319 178.264 176.094 -0.249 0.000 1.044 252 V CA 1.522 63.567 62.300 -0.426 0.000 1.036 252 V CB -0.518 30.994 31.823 -0.518 0.000 0.664 252 V HN 0.201 nan 8.190 nan 0.000 0.453 253 H N 0.674 119.527 119.070 -0.362 0.000 2.353 253 H HA -0.166 4.391 4.556 0.002 0.000 0.300 253 H C 2.458 177.686 175.328 -0.167 0.000 1.090 253 H CA 2.289 58.233 56.048 -0.173 0.000 1.327 253 H CB -0.117 29.566 29.762 -0.132 0.000 1.383 253 H HN 0.226 nan 8.280 nan 0.000 0.508 254 R N -0.527 119.814 120.500 -0.266 0.000 2.096 254 R HA -0.121 4.220 4.340 0.002 0.000 0.235 254 R C 1.850 177.988 176.300 -0.270 0.000 1.127 254 R CA 1.849 57.702 56.100 -0.411 0.000 0.968 254 R CB -0.293 29.836 30.300 -0.285 0.000 0.861 254 R HN 0.378 nan 8.270 nan 0.000 0.440 255 T N 1.844 116.321 114.554 -0.128 0.000 2.720 255 T HA -0.171 4.180 4.350 0.002 0.000 0.268 255 T C 1.669 176.347 174.700 -0.036 0.000 1.037 255 T CA 1.329 63.421 62.100 -0.014 0.000 1.144 255 T CB -0.228 68.664 68.868 0.040 0.000 0.864 255 T HN 0.178 nan 8.240 nan 0.000 0.444 256 L N 2.109 123.268 121.223 -0.106 0.000 2.017 256 L HA -0.034 4.307 4.340 0.002 0.000 0.208 256 L C 2.530 179.333 176.870 -0.111 0.000 1.073 256 L CA 1.641 56.427 54.840 -0.090 0.000 0.745 256 L CB -0.673 41.338 42.059 -0.081 0.000 0.894 256 L HN 0.277 nan 8.230 nan 0.000 0.432 257 V N -4.073 115.699 119.914 -0.236 0.000 2.951 257 V HA -0.109 4.012 4.120 0.002 0.000 0.255 257 V C 1.929 178.109 176.094 0.143 0.000 1.088 257 V CA 1.208 63.430 62.300 -0.131 0.000 1.109 257 V CB -1.044 30.607 31.823 -0.286 0.000 0.724 257 V HN 0.538 nan 8.190 nan 0.000 0.471 258 Y N 1.355 121.605 120.300 -0.082 0.000 2.462 258 Y HA 0.549 5.100 4.550 0.002 0.000 0.253 258 Y C 1.604 177.485 175.900 -0.033 0.000 1.095 258 Y CA -0.115 57.956 58.100 -0.050 0.000 1.283 258 Y CB 0.867 39.303 38.460 -0.039 0.000 1.138 258 Y HN 0.543 nan 8.280 nan 0.000 0.522 259 G N 0.521 109.402 108.800 0.136 0.000 2.756 259 G HA2 0.202 4.163 3.960 0.002 0.000 0.678 259 G HA3 0.202 4.163 3.960 0.002 0.000 0.678 259 G C -0.058 174.915 174.900 0.123 0.000 1.349 259 G CA -0.572 44.586 45.100 0.096 0.000 0.847 259 G HN 0.956 nan 8.290 nan 0.000 0.548 260 G N -1.245 107.639 108.800 0.139 0.000 2.342 260 G HA2 0.444 4.405 3.960 0.002 0.000 0.220 260 G HA3 0.444 4.405 3.960 0.002 0.000 0.220 260 G C -0.601 174.446 174.900 0.245 0.000 1.243 260 G CA 0.137 45.365 45.100 0.214 0.000 1.083 260 G HN 2.224 nan 8.290 nan 0.000 0.500 261 I N -0.533 120.221 120.570 0.307 0.000 2.686 261 I HA 0.775 4.946 4.170 0.002 0.000 0.295 261 I C -1.483 174.826 176.117 0.321 0.000 1.114 261 I CA -1.274 60.194 61.300 0.280 0.000 1.038 261 I CB 1.865 40.026 38.000 0.270 0.000 1.238 261 I HN 0.789 nan 8.210 nan 0.000 0.420 262 F N 8.044 128.073 119.950 0.133 0.000 2.520 262 F HA 0.750 5.278 4.527 0.002 0.000 0.322 262 F C -1.424 174.450 175.800 0.123 0.000 1.103 262 F CA -0.606 57.479 58.000 0.142 0.000 0.926 262 F CB 1.691 40.759 39.000 0.113 0.000 1.154 262 F HN 0.278 nan 8.300 nan 0.000 0.453 263 M N 6.524 125.663 119.600 -0.769 0.000 2.386 263 M HA 0.312 4.793 4.480 0.002 0.000 0.293 263 M C -2.030 173.893 176.300 -0.628 0.000 1.120 263 M CA -0.719 54.255 55.300 -0.544 0.000 0.909 263 M CB 2.589 35.014 32.600 -0.292 0.000 1.661 263 M HN 0.614 nan 8.290 nan 0.000 0.452 264 Y N 4.394 124.472 120.300 -0.370 0.000 2.563 264 Y HA 0.443 4.995 4.550 0.002 0.000 0.351 264 Y C -2.731 173.121 175.900 -0.081 0.000 1.087 264 Y CA -2.043 55.960 58.100 -0.161 0.000 1.272 264 Y CB 1.004 39.456 38.460 -0.013 0.000 1.095 264 Y HN 0.341 nan 8.280 nan 0.000 0.620 265 P HA 0.396 nan 4.420 nan 0.000 0.282 265 P C -0.478 176.930 177.300 0.180 0.000 1.287 265 P CA -0.364 62.784 63.100 0.079 0.000 0.792 265 P CB 1.316 32.988 31.700 -0.047 0.000 1.163 266 A N 1.250 124.151 122.820 0.136 0.000 2.366 266 A HA 0.447 4.768 4.320 0.002 0.000 0.249 266 A C 0.406 178.064 177.584 0.123 0.000 1.084 266 A CA 0.062 52.169 52.037 0.116 0.000 0.794 266 A CB -0.770 18.278 19.000 0.081 0.000 1.034 266 A HN 0.829 nan 8.150 nan 0.000 0.491 267 N N -0.645 118.086 118.700 0.052 0.000 3.204 267 N HA 0.305 5.046 4.740 0.002 0.000 0.285 267 N C 0.093 175.604 175.510 0.003 0.000 1.536 267 N CA -0.684 52.373 53.050 0.012 0.000 0.832 267 N CB 0.597 39.001 38.487 -0.139 0.000 1.645 267 N HN 0.371 nan 8.380 nan 0.000 0.586 268 K N -0.606 119.797 120.400 0.004 0.000 2.009 268 K HA -0.177 4.144 4.320 0.002 0.000 0.210 268 K C 1.324 177.931 176.600 0.011 0.000 1.049 268 K CA 1.765 58.061 56.287 0.015 0.000 0.929 268 K CB -0.208 32.306 32.500 0.023 0.000 0.714 268 K HN 0.465 nan 8.250 nan 0.000 0.440 269 K N 0.900 121.304 120.400 0.006 0.000 2.211 269 K HA -0.003 4.318 4.320 0.002 0.000 0.203 269 K C 0.088 176.688 176.600 -0.001 0.000 1.050 269 K CA 1.118 57.413 56.287 0.013 0.000 0.945 269 K CB 0.331 32.852 32.500 0.036 0.000 0.732 269 K HN -0.116 nan 8.250 nan 0.000 0.451 270 S N 2.229 117.917 115.700 -0.019 0.000 2.060 270 S HA 0.238 4.709 4.470 0.002 0.000 0.156 270 S C -2.256 172.348 174.600 0.007 0.000 1.690 270 S CA -1.101 57.093 58.200 -0.011 0.000 1.238 270 S CB 1.428 64.617 63.200 -0.018 0.000 1.150 270 S HN 0.222 nan 8.310 nan 0.000 0.437 271 P HA -0.073 nan 4.420 nan 0.000 0.221 271 P C 0.401 177.713 177.300 0.020 0.000 1.145 271 P CA 1.038 64.150 63.100 0.020 0.000 0.795 271 P CB 0.229 31.939 31.700 0.016 0.000 0.775 272 K N -0.452 119.954 120.400 0.009 0.000 2.537 272 K HA 0.454 4.775 4.320 0.002 0.000 0.206 272 K C 0.464 177.063 176.600 -0.002 0.000 1.041 272 K CA 0.263 56.551 56.287 0.002 0.000 1.090 272 K CB 0.471 32.967 32.500 -0.008 0.000 0.833 272 K HN 0.183 nan 8.250 nan 0.000 0.493 273 G N 0.715 109.525 108.800 0.016 0.000 2.746 273 G HA2 -0.266 3.695 3.960 0.002 0.000 0.685 273 G HA3 -0.266 3.695 3.960 0.002 0.000 0.685 273 G C 0.066 174.920 174.900 -0.076 0.000 1.350 273 G CA -0.073 45.038 45.100 0.018 0.000 0.837 273 G HN 0.198 nan 8.290 nan 0.000 0.564 274 K N -0.636 119.611 120.400 -0.255 0.000 2.262 274 K HA 0.287 4.608 4.320 0.002 0.000 0.200 274 K C 1.381 177.795 176.600 -0.309 0.000 1.058 274 K CA -0.083 55.990 56.287 -0.358 0.000 0.974 274 K CB -0.099 32.001 32.500 -0.666 0.000 0.910 274 K HN 0.523 nan 8.250 nan 0.000 0.484 275 L N 3.412 124.410 121.223 -0.375 0.000 2.485 275 L HA 0.067 4.408 4.340 0.002 0.000 0.275 275 L C 0.049 176.841 176.870 -0.130 0.000 1.207 275 L CA -0.274 54.453 54.840 -0.187 0.000 0.855 275 L CB 0.213 42.215 42.059 -0.094 0.000 1.114 275 L HN 0.113 nan 8.230 nan 0.000 0.485 276 R N 1.630 122.047 120.500 -0.138 0.000 2.340 276 R HA 0.121 4.462 4.340 0.002 0.000 0.300 276 R C 0.686 176.795 176.300 -0.317 0.000 1.069 276 R CA -0.493 55.444 56.100 -0.270 0.000 0.984 276 R CB 0.606 30.607 30.300 -0.498 0.000 1.003 276 R HN 0.457 nan 8.270 nan 0.000 0.459 277 L N 3.122 124.192 121.223 -0.256 0.000 2.017 277 L HA -0.117 4.224 4.340 0.002 0.000 0.208 277 L C 1.258 178.012 176.870 -0.193 0.000 1.073 277 L CA 1.813 56.548 54.840 -0.175 0.000 0.745 277 L CB -0.457 41.533 42.059 -0.115 0.000 0.894 277 L HN 0.669 nan 8.230 nan 0.000 0.432 278 L N -1.182 119.856 121.223 -0.308 0.000 2.046 278 L HA -0.198 4.143 4.340 0.002 0.000 0.208 278 L C 1.767 178.599 176.870 -0.064 0.000 1.077 278 L CA 1.838 56.579 54.840 -0.166 0.000 0.747 278 L CB -0.810 41.174 42.059 -0.126 0.000 0.896 278 L HN 0.587 nan 8.230 nan 0.000 0.432 279 Y N -4.438 115.889 120.300 0.045 0.000 2.612 279 Y HA 0.478 5.030 4.550 0.003 0.000 0.250 279 Y C 1.414 177.336 175.900 0.037 0.000 1.175 279 Y CA -0.631 57.498 58.100 0.048 0.000 1.205 279 Y CB -0.505 37.972 38.460 0.028 0.000 1.201 279 Y HN 0.093 nan 8.280 nan 0.000 0.532 280 E N -0.452 119.754 120.200 0.010 0.000 3.596 280 E HA 0.077 4.428 4.350 0.002 0.000 0.188 280 E C 1.382 177.984 176.600 0.003 0.000 1.232 280 E CA 0.693 57.115 56.400 0.037 0.000 1.460 280 E CB -0.223 29.497 29.700 0.032 0.000 1.513 280 E HN 0.287 nan 8.360 nan 0.000 0.530 281 C N 1.505 120.790 119.300 -0.024 0.000 2.436 281 C HA -0.073 4.388 4.460 0.002 0.000 0.277 281 C C 2.422 177.428 174.990 0.026 0.000 1.241 281 C CA 1.121 60.144 59.018 0.009 0.000 1.721 281 C CB -1.266 26.469 27.740 -0.008 0.000 2.043 281 C HN 0.470 nan 8.230 nan 0.000 0.472 282 N N 0.853 119.566 118.700 0.020 0.000 2.084 282 N HA -0.114 4.627 4.740 0.002 0.000 0.190 282 N C -1.023 174.523 175.510 0.060 0.000 1.030 282 N CA 1.373 54.458 53.050 0.059 0.000 0.849 282 N CB -0.741 37.798 38.487 0.087 0.000 1.012 282 N HN 0.416 nan 8.380 nan 0.000 0.423 283 P HA -0.131 nan 4.420 nan 0.000 0.215 283 P C 1.160 178.490 177.300 0.050 0.000 1.153 283 P CA 1.232 64.321 63.100 -0.018 0.000 0.853 283 P CB 0.115 31.779 31.700 -0.060 0.000 0.788 284 M N -1.328 118.299 119.600 0.044 0.000 2.254 284 M HA -0.001 4.480 4.480 0.002 0.000 0.265 284 M C 2.079 178.423 176.300 0.074 0.000 1.066 284 M CA 1.437 56.767 55.300 0.051 0.000 1.123 284 M CB -1.968 30.623 32.600 -0.015 0.000 1.388 284 M HN -0.119 nan 8.290 nan 0.000 0.425 285 A N -0.911 121.958 122.820 0.082 0.000 1.930 285 A HA -0.202 4.119 4.320 0.002 0.000 0.217 285 A C 2.175 179.816 177.584 0.096 0.000 1.175 285 A CA 1.218 53.303 52.037 0.081 0.000 0.627 285 A CB -1.022 18.025 19.000 0.078 0.000 0.815 285 A HN 0.487 nan 8.150 nan 0.000 0.443 286 Y N 0.336 120.633 120.300 -0.004 0.000 2.200 286 Y HA -0.147 4.405 4.550 0.003 0.000 0.290 286 Y C 2.357 178.250 175.900 -0.012 0.000 1.137 286 Y CA 1.883 59.976 58.100 -0.012 0.000 1.163 286 Y CB -0.185 38.252 38.460 -0.038 0.000 0.988 286 Y HN 0.068 nan 8.280 nan 0.000 0.518 287 V N 0.215 120.215 119.914 0.144 0.000 2.287 287 V HA -0.375 3.746 4.120 0.002 0.000 0.248 287 V C 2.424 178.513 176.094 -0.008 0.000 1.053 287 V CA 2.033 64.370 62.300 0.062 0.000 1.027 287 V CB -0.636 31.259 31.823 0.122 0.000 0.646 287 V HN 0.444 nan 8.190 nan 0.000 0.447 288 M N -0.553 119.056 119.600 0.014 0.000 2.080 288 M HA -0.189 4.292 4.480 0.002 0.000 0.260 288 M C 2.214 178.490 176.300 -0.039 0.000 1.068 288 M CA 1.776 57.077 55.300 0.002 0.000 1.109 288 M CB -1.194 31.421 32.600 0.025 0.000 1.342 288 M HN 0.440 nan 8.290 nan 0.000 0.405 289 E N -0.372 119.785 120.200 -0.071 0.000 2.106 289 E HA -0.168 4.183 4.350 0.002 0.000 0.192 289 E C 1.914 178.427 176.600 -0.145 0.000 0.984 289 E CA 0.723 57.064 56.400 -0.099 0.000 0.806 289 E CB 0.053 29.690 29.700 -0.105 0.000 0.750 289 E HN 0.304 nan 8.360 nan 0.000 0.458 290 K N 0.038 120.301 120.400 -0.229 0.000 2.288 290 K HA -0.017 4.304 4.320 0.002 0.000 0.201 290 K C 1.488 178.024 176.600 -0.106 0.000 1.048 290 K CA 0.628 56.786 56.287 -0.215 0.000 0.956 290 K CB 0.161 32.477 32.500 -0.308 0.000 0.746 290 K HN 0.032 nan 8.250 nan 0.000 0.461 291 A N -0.104 122.670 122.820 -0.076 0.000 2.345 291 A HA 0.364 4.685 4.320 0.002 0.000 0.225 291 A C 1.157 178.723 177.584 -0.029 0.000 1.243 291 A CA 0.675 52.687 52.037 -0.041 0.000 0.875 291 A CB -0.026 18.960 19.000 -0.025 0.000 0.929 291 A HN 0.300 nan 8.150 nan 0.000 0.502 292 G N -1.757 107.021 108.800 -0.036 0.000 2.141 292 G HA2 -0.019 3.942 3.960 0.002 0.000 0.242 292 G HA3 -0.019 3.942 3.960 0.002 0.000 0.242 292 G C 0.658 175.553 174.900 -0.009 0.000 0.982 292 G CA 0.322 45.409 45.100 -0.021 0.000 0.662 292 G HN 1.319 nan 8.290 nan 0.000 0.527 293 G N -1.157 107.638 108.800 -0.009 0.000 2.642 293 G HA2 0.812 4.773 3.960 0.002 0.000 0.291 293 G HA3 0.812 4.773 3.960 0.002 0.000 0.291 293 G C -0.252 174.651 174.900 0.004 0.000 1.345 293 G CA -0.982 44.123 45.100 0.008 0.000 1.043 293 G HN 0.672 nan 8.290 nan 0.000 0.528 294 L N -0.944 120.289 121.223 0.016 0.000 2.333 294 L HA 0.773 5.114 4.340 0.002 0.000 0.263 294 L C -0.279 176.604 176.870 0.022 0.000 1.014 294 L CA -1.162 53.685 54.840 0.011 0.000 0.820 294 L CB 2.499 44.562 42.059 0.006 0.000 1.352 294 L HN 0.663 nan 8.230 nan 0.000 0.421 295 A N 0.703 123.532 122.820 0.015 0.000 2.476 295 A HA 0.667 4.988 4.320 0.002 0.000 0.280 295 A C -0.802 176.783 177.584 0.002 0.000 1.081 295 A CA -0.351 51.702 52.037 0.025 0.000 0.753 295 A CB 1.769 20.793 19.000 0.041 0.000 1.248 295 A HN 0.575 nan 8.150 nan 0.000 0.424 296 T N 0.034 114.577 114.554 -0.018 0.000 2.883 296 T HA 0.588 4.939 4.350 0.002 0.000 0.296 296 T C 1.204 175.854 174.700 -0.083 0.000 1.117 296 T CA 0.498 62.563 62.100 -0.057 0.000 1.006 296 T CB 1.520 70.336 68.868 -0.086 0.000 1.191 296 T HN 1.185 nan 8.240 nan 0.000 0.508 297 T N -0.639 113.843 114.554 -0.120 0.000 3.081 297 T HA 0.398 4.749 4.350 0.002 0.000 0.255 297 T C 1.567 176.090 174.700 -0.294 0.000 1.113 297 T CA 1.069 63.083 62.100 -0.143 0.000 1.082 297 T CB -0.051 68.744 68.868 -0.121 0.000 0.939 297 T HN 1.520 nan 8.240 nan 0.000 0.506 298 G N 1.333 109.900 108.800 -0.388 0.000 2.253 298 G HA2 -0.185 3.776 3.960 0.002 0.000 0.209 298 G HA3 -0.185 3.776 3.960 0.002 0.000 0.209 298 G C 0.799 175.288 174.900 -0.685 0.000 0.997 298 G CA 0.182 44.785 45.100 -0.828 0.000 0.640 298 G HN 0.534 nan 8.290 nan 0.000 0.496 299 K N 0.240 120.412 120.400 -0.380 0.000 2.502 299 K HA 0.308 4.629 4.320 0.002 0.000 0.211 299 K C 0.450 176.975 176.600 -0.126 0.000 1.259 299 K CA 0.703 56.858 56.287 -0.220 0.000 0.983 299 K CB 1.186 33.582 32.500 -0.174 0.000 1.054 299 K HN 0.650 nan 8.250 nan 0.000 0.572 300 E N 0.036 120.165 120.200 -0.118 0.000 2.407 300 E HA 0.520 4.871 4.350 0.002 0.000 0.279 300 E C -1.547 175.018 176.600 -0.059 0.000 1.012 300 E CA -1.118 55.239 56.400 -0.071 0.000 0.800 300 E CB 1.292 30.960 29.700 -0.053 0.000 1.276 300 E HN -0.030 nan 8.360 nan 0.000 0.452 301 A N 1.729 124.528 122.820 -0.035 0.000 2.488 301 A HA 0.271 4.592 4.320 0.002 0.000 0.249 301 A C 1.120 178.699 177.584 -0.010 0.000 1.083 301 A CA -0.330 51.695 52.037 -0.019 0.000 0.768 301 A CB 0.539 19.536 19.000 -0.006 0.000 1.017 301 A HN 0.511 nan 8.150 nan 0.000 0.496 302 V N 3.503 123.416 119.914 -0.003 0.000 2.332 302 V HA -0.273 3.848 4.120 0.002 0.000 0.248 302 V C 2.328 178.439 176.094 0.027 0.000 1.055 302 V CA 2.339 64.644 62.300 0.008 0.000 1.038 302 V CB -0.848 30.987 31.823 0.020 0.000 0.651 302 V HN 0.849 nan 8.190 nan 0.000 0.450 303 L N -0.225 121.025 121.223 0.046 0.000 2.456 303 L HA -0.122 4.219 4.340 0.002 0.000 0.224 303 L C 1.692 178.599 176.870 0.062 0.000 1.148 303 L CA 0.962 55.847 54.840 0.075 0.000 0.825 303 L CB -0.492 41.626 42.059 0.098 0.000 0.937 303 L HN 0.363 nan 8.230 nan 0.000 0.450 304 D N -0.220 120.200 120.400 0.034 0.000 2.360 304 D HA 0.191 4.832 4.640 0.002 0.000 0.210 304 D C 0.810 177.115 176.300 0.009 0.000 1.047 304 D CA 0.225 54.239 54.000 0.023 0.000 0.854 304 D CB 0.398 41.205 40.800 0.012 0.000 0.936 304 D HN 0.215 nan 8.370 nan 0.000 0.514 305 I N 1.534 122.106 120.570 0.004 0.000 2.533 305 I HA -0.026 4.145 4.170 0.002 0.000 0.284 305 I C 0.177 176.285 176.117 -0.014 0.000 1.109 305 I CA -0.181 61.113 61.300 -0.010 0.000 1.412 305 I CB 1.153 39.143 38.000 -0.017 0.000 1.396 305 I HN -0.356 nan 8.210 nan 0.000 0.543 306 V N 9.299 129.200 119.914 -0.022 0.000 2.353 306 V HA 0.200 4.321 4.120 0.002 0.000 0.264 306 V C -1.597 174.471 176.094 -0.044 0.000 1.049 306 V CA -1.421 60.858 62.300 -0.035 0.000 0.896 306 V CB 0.453 32.257 31.823 -0.031 0.000 1.025 306 V HN 0.643 nan 8.190 nan 0.000 0.475 307 P HA 0.189 nan 4.420 nan 0.000 0.272 307 P C 0.435 177.698 177.300 -0.061 0.000 1.223 307 P CA -0.033 63.030 63.100 -0.062 0.000 0.784 307 P CB 1.213 32.865 31.700 -0.080 0.000 0.923 308 T N -3.654 110.869 114.554 -0.051 0.000 3.004 308 T HA 0.179 4.530 4.350 0.002 0.000 0.266 308 T C -0.034 174.640 174.700 -0.043 0.000 0.986 308 T CA -0.074 62.000 62.100 -0.044 0.000 0.902 308 T CB 0.011 68.860 68.868 -0.031 0.000 1.118 308 T HN 0.380 nan 8.240 nan 0.000 0.522 309 D N 1.088 121.457 120.400 -0.050 0.000 2.863 309 D HA 0.298 4.939 4.640 0.002 0.000 0.245 309 D C 1.199 177.445 176.300 -0.089 0.000 1.211 309 D CA -0.975 52.996 54.000 -0.047 0.000 0.888 309 D CB 1.709 42.501 40.800 -0.013 0.000 1.483 309 D HN 0.264 nan 8.370 nan 0.000 0.533 310 I N 0.914 121.396 120.570 -0.147 0.000 2.567 310 I HA -0.086 4.085 4.170 0.002 0.000 0.257 310 I C 0.465 176.389 176.117 -0.322 0.000 1.184 310 I CA 1.031 62.181 61.300 -0.250 0.000 1.451 310 I CB -0.100 37.701 38.000 -0.332 0.000 1.089 310 I HN 0.252 nan 8.210 nan 0.000 0.441 311 H N 1.482 120.557 119.070 0.009 0.000 2.486 311 H HA 0.315 4.872 4.556 0.001 0.000 0.284 311 H C 0.135 175.429 175.328 -0.056 0.000 1.103 311 H CA -0.357 55.698 56.048 0.011 0.000 1.089 311 H CB -0.117 29.686 29.762 0.068 0.000 1.603 311 H HN 0.538 nan 8.280 nan 0.000 0.557 312 Q N 1.648 121.441 119.800 -0.013 0.000 2.349 312 Q HA 0.066 4.407 4.340 0.002 0.000 0.287 312 Q C -0.177 175.782 176.000 -0.068 0.000 1.044 312 Q CA 0.221 56.003 55.803 -0.035 0.000 0.918 312 Q CB 0.765 29.469 28.738 -0.056 0.000 1.242 312 Q HN 0.349 nan 8.270 nan 0.000 0.405 313 R N 1.190 121.659 120.500 -0.050 0.000 2.758 313 R HA 0.834 5.175 4.340 0.002 0.000 0.265 313 R C -1.235 175.030 176.300 -0.058 0.000 1.016 313 R CA -0.518 55.541 56.100 -0.067 0.000 1.040 313 R CB 1.831 32.097 30.300 -0.057 0.000 1.152 313 R HN 0.671 nan 8.270 nan 0.000 0.503 314 A N 1.762 124.547 122.820 -0.059 0.000 2.589 314 A HA 0.557 4.878 4.320 0.002 0.000 0.296 314 A C -2.799 174.774 177.584 -0.019 0.000 1.062 314 A CA -1.625 50.389 52.037 -0.038 0.000 0.686 314 A CB 1.794 20.771 19.000 -0.039 0.000 1.282 314 A HN 0.384 nan 8.150 nan 0.000 0.404 315 P HA 0.597 nan 4.420 nan 0.000 0.275 315 P C -0.769 176.543 177.300 0.020 0.000 1.228 315 P CA -0.066 63.050 63.100 0.027 0.000 0.786 315 P CB 0.845 32.548 31.700 0.005 0.000 0.927 316 I N 2.266 122.871 120.570 0.059 0.000 2.656 316 I HA 0.486 4.657 4.170 0.002 0.000 0.292 316 I C -1.588 174.556 176.117 0.046 0.000 1.144 316 I CA -0.900 60.438 61.300 0.062 0.000 1.038 316 I CB 1.405 39.481 38.000 0.126 0.000 1.244 316 I HN 0.172 nan 8.210 nan 0.000 0.420 317 I N 8.174 128.758 120.570 0.024 0.000 2.478 317 I HA 0.445 4.616 4.170 0.002 0.000 0.287 317 I C -1.322 174.828 176.117 0.055 0.000 1.042 317 I CA -0.571 60.730 61.300 0.001 0.000 1.067 317 I CB 1.808 39.768 38.000 -0.068 0.000 1.233 317 I HN 0.393 nan 8.210 nan 0.000 0.431 318 L N 4.374 125.674 121.223 0.129 0.000 2.479 318 L HA 1.158 5.499 4.340 0.002 0.000 0.255 318 L C -0.111 176.846 176.870 0.145 0.000 1.026 318 L CA -0.285 54.634 54.840 0.131 0.000 0.842 318 L CB 1.692 43.847 42.059 0.159 0.000 1.444 318 L HN 0.738 nan 8.230 nan 0.000 0.409 319 G N -0.530 108.332 108.800 0.103 0.000 2.260 319 G HA2 0.133 4.094 3.960 0.002 0.000 0.250 319 G HA3 0.133 4.094 3.960 0.002 0.000 0.250 319 G C -1.072 173.876 174.900 0.080 0.000 1.340 319 G CA -0.420 44.743 45.100 0.104 0.000 1.056 319 G HN 0.853 nan 8.290 nan 0.000 0.471 320 S N 2.664 118.421 115.700 0.095 0.000 2.563 320 S HA 0.294 4.765 4.470 0.002 0.000 0.294 320 S C -1.047 173.596 174.600 0.071 0.000 1.279 320 S CA 0.339 58.587 58.200 0.082 0.000 1.069 320 S CB 1.405 64.668 63.200 0.104 0.000 0.828 320 S HN 0.429 nan 8.310 nan 0.000 0.497 321 P HA -0.182 nan 4.420 nan 0.000 0.215 321 P C 1.134 178.461 177.300 0.046 0.000 1.163 321 P CA 1.300 64.422 63.100 0.037 0.000 0.894 321 P CB 0.141 31.857 31.700 0.027 0.000 0.791 322 E N -0.954 119.283 120.200 0.061 0.000 2.153 322 E HA -0.168 4.183 4.350 0.002 0.000 0.194 322 E C 1.614 178.272 176.600 0.097 0.000 0.988 322 E CA 0.946 57.389 56.400 0.072 0.000 0.811 322 E CB -0.422 29.326 29.700 0.079 0.000 0.746 322 E HN 0.335 nan 8.360 nan 0.000 0.466 323 D N 0.198 120.675 120.400 0.129 0.000 2.103 323 D HA -0.097 4.544 4.640 0.002 0.000 0.199 323 D C 2.137 178.469 176.300 0.054 0.000 0.978 323 D CA 0.776 54.879 54.000 0.173 0.000 0.829 323 D CB -0.109 40.846 40.800 0.259 0.000 0.981 323 D HN 0.020 nan 8.370 nan 0.000 0.464 324 V N 1.265 121.192 119.914 0.022 0.000 2.407 324 V HA -0.202 3.919 4.120 0.002 0.000 0.248 324 V C 2.508 178.572 176.094 -0.051 0.000 1.055 324 V CA 1.746 64.019 62.300 -0.045 0.000 1.049 324 V CB -0.743 31.074 31.823 -0.011 0.000 0.662 324 V HN 0.204 nan 8.190 nan 0.000 0.455 325 T N -0.509 114.041 114.554 -0.008 0.000 2.788 325 T HA -0.233 4.118 4.350 0.002 0.000 0.268 325 T C 1.871 176.569 174.700 -0.004 0.000 1.044 325 T CA 1.761 63.859 62.100 -0.003 0.000 1.139 325 T CB -0.184 68.692 68.868 0.013 0.000 0.867 325 T HN 0.677 nan 8.240 nan 0.000 0.454 326 E N 0.398 120.608 120.200 0.017 0.000 2.077 326 E HA -0.148 4.203 4.350 0.002 0.000 0.193 326 E C 2.115 178.709 176.600 -0.009 0.000 0.989 326 E CA 0.856 57.282 56.400 0.043 0.000 0.800 326 E CB -0.168 29.614 29.700 0.136 0.000 0.746 326 E HN 0.282 nan 8.360 nan 0.000 0.452 327 L N 0.773 121.901 121.223 -0.157 0.000 2.072 327 L HA -0.061 4.280 4.340 0.002 0.000 0.205 327 L C 2.086 178.928 176.870 -0.047 0.000 1.079 327 L CA 1.397 56.067 54.840 -0.283 0.000 0.752 327 L CB -0.466 41.214 42.059 -0.632 0.000 0.906 327 L HN 0.249 nan 8.230 nan 0.000 0.436 328 L N -0.575 120.642 121.223 -0.011 0.000 2.042 328 L HA -0.236 4.105 4.340 0.002 0.000 0.210 328 L C 2.489 179.385 176.870 0.043 0.000 1.076 328 L CA 1.517 56.388 54.840 0.051 0.000 0.749 328 L CB -0.459 41.596 42.059 -0.007 0.000 0.893 328 L HN 0.367 nan 8.230 nan 0.000 0.432 329 E N -0.032 120.167 120.200 -0.002 0.000 2.204 329 E HA -0.206 4.145 4.350 0.002 0.000 0.195 329 E C 2.219 178.782 176.600 -0.063 0.000 0.990 329 E CA 0.999 57.389 56.400 -0.015 0.000 0.821 329 E CB -0.017 29.677 29.700 -0.009 0.000 0.750 329 E HN 0.538 nan 8.360 nan 0.000 0.477 330 I N -0.080 120.414 120.570 -0.126 0.000 2.286 330 I HA -0.248 3.922 4.170 0.002 0.000 0.245 330 I C 1.874 177.682 176.117 -0.514 0.000 1.104 330 I CA 0.981 62.086 61.300 -0.326 0.000 1.397 330 I CB -0.226 37.555 38.000 -0.365 0.000 1.072 330 I HN 0.099 nan 8.210 nan 0.000 0.417 331 Y N 1.465 121.586 120.300 -0.298 0.000 2.181 331 Y HA -0.264 4.287 4.550 0.002 0.000 0.288 331 Y C 2.770 178.596 175.900 -0.124 0.000 1.146 331 Y CA 1.570 59.541 58.100 -0.216 0.000 1.164 331 Y CB -0.466 37.917 38.460 -0.128 0.000 0.982 331 Y HN 0.203 nan 8.280 nan 0.000 0.515 332 Q N -0.103 119.737 119.800 0.067 0.000 2.167 332 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 332 Q C 2.201 178.221 176.000 0.033 0.000 0.970 332 Q CA 1.476 57.307 55.803 0.046 0.000 0.855 332 Q CB -0.178 28.576 28.738 0.027 0.000 0.911 332 Q HN 0.412 nan 8.270 nan 0.000 0.438 333 K N 0.606 121.000 120.400 -0.009 0.000 2.026 333 K HA -0.188 4.133 4.320 0.002 0.000 0.208 333 K C 1.718 178.398 176.600 0.134 0.000 1.048 333 K CA 1.417 57.725 56.287 0.035 0.000 0.929 333 K CB -0.065 32.440 32.500 0.009 0.000 0.713 333 K HN 0.407 nan 8.250 nan 0.000 0.439 334 H N -0.928 118.142 119.070 -0.001 0.000 2.387 334 H HA -0.059 4.498 4.556 0.002 0.000 0.299 334 H C 1.911 177.250 175.328 0.018 0.000 1.090 334 H CA 0.604 56.650 56.048 -0.003 0.000 1.332 334 H CB 0.106 29.854 29.762 -0.025 0.000 1.386 334 H HN 0.368 nan 8.280 nan 0.000 0.516 335 A N 0.883 123.801 122.820 0.162 0.000 2.119 335 A HA 0.104 4.425 4.320 0.002 0.000 0.217 335 A C 2.321 179.946 177.584 0.069 0.000 1.153 335 A CA 0.947 53.046 52.037 0.104 0.000 0.692 335 A CB -0.287 18.768 19.000 0.092 0.000 0.799 335 A HN 0.438 nan 8.150 nan 0.000 0.458 336 A N -0.523 122.336 122.820 0.066 0.000 2.218 336 A HA 0.209 4.530 4.320 0.002 0.000 0.209 336 A C 1.165 178.772 177.584 0.038 0.000 1.168 336 A CA 0.157 52.220 52.037 0.044 0.000 0.804 336 A CB -0.025 18.998 19.000 0.039 0.000 0.834 336 A HN 0.484 nan 8.150 nan 0.000 0.482 337 K N 0.000 120.427 120.400 0.044 0.000 2.780 337 K HA 0.000 4.321 4.320 0.002 0.000 0.191 337 K CA 0.000 56.303 56.287 0.026 0.000 0.838 337 K CB 0.000 32.511 32.500 0.019 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543