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 3m51_1_A DATA FIRST_RESID 8 DATA SEQUENCE REENVYMAKL AEQAERYEEM VEFMEKVSNS LXXEELTVEE RNLLSVAYKN DATA SEQUENCE VIGARRASWR IISSIEQKEE XXXXXXHVNS IREYRSKIEN ELSKICDGIL DATA SEQUENCE KLLDAKLIPS AASGDSKVFY LKMKGDYHRY LAEFKTGAER KEAAESTLTA DATA SEQUENCE YKAAQDIATT ELAPTHPIRL GLALNFSVFY YEILNSPDRA CNLAKQAFDE DATA SEQUENCE AIAELDXXXX XXYKDSTLIM QLLRDNLTLW TSD 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.315 176.300 0.025 0.000 0.893 8 R CA 0.000 56.117 56.100 0.029 0.000 0.921 8 R CB 0.000 30.314 30.300 0.024 0.000 0.687 9 E N 1.813 122.021 120.200 0.013 0.000 2.233 9 E HA -0.206 4.148 4.350 0.006 0.000 0.199 9 E C 1.203 177.813 176.600 0.017 0.000 1.004 9 E CA 2.033 58.439 56.400 0.011 0.000 0.819 9 E CB -0.025 29.667 29.700 -0.013 0.000 0.738 9 E HN 0.500 nan 8.360 nan 0.000 0.478 10 E N -0.079 120.122 120.200 0.001 0.000 2.016 10 E HA -0.107 4.247 4.350 0.006 0.000 0.190 10 E C 1.903 178.485 176.600 -0.029 0.000 0.985 10 E CA 1.084 57.480 56.400 -0.007 0.000 0.802 10 E CB -0.303 29.389 29.700 -0.014 0.000 0.762 10 E HN 0.318 nan 8.360 nan 0.000 0.448 11 N N 0.586 119.279 118.700 -0.012 0.000 2.094 11 N HA -0.174 4.569 4.740 0.006 0.000 0.191 11 N C 1.907 177.388 175.510 -0.048 0.000 1.023 11 N CA 1.262 54.302 53.050 -0.016 0.000 0.857 11 N CB -0.110 38.462 38.487 0.143 0.000 1.013 11 N HN -0.078 nan 8.380 nan 0.000 0.426 12 V N 0.531 120.454 119.914 0.014 0.000 2.231 12 V HA -0.314 3.809 4.120 0.006 0.000 0.248 12 V C 1.836 177.921 176.094 -0.016 0.000 1.054 12 V CA 1.849 64.163 62.300 0.023 0.000 1.015 12 V CB -0.792 31.059 31.823 0.047 0.000 0.638 12 V HN 0.355 nan 8.190 nan 0.000 0.444 13 Y N -0.169 120.056 120.300 -0.126 0.000 2.049 13 Y HA -0.293 4.260 4.550 0.006 0.000 0.277 13 Y C 2.659 178.400 175.900 -0.266 0.000 1.143 13 Y CA 2.141 60.150 58.100 -0.150 0.000 1.115 13 Y CB -0.337 38.045 38.460 -0.129 0.000 0.975 13 Y HN 0.081 nan 8.280 nan 0.000 0.487 14 M N 0.077 119.500 119.600 -0.296 0.000 2.255 14 M HA -0.291 4.192 4.480 0.006 0.000 0.259 14 M C 2.265 177.965 176.300 -1.000 0.000 1.071 14 M CA 1.701 56.485 55.300 -0.859 0.000 1.074 14 M CB -1.833 29.875 32.600 -1.488 0.000 1.384 14 M HN 0.552 nan 8.290 nan 0.000 0.415 15 A N 0.349 122.850 122.820 -0.531 0.000 1.854 15 A HA -0.152 4.172 4.320 0.006 0.000 0.214 15 A C 2.195 179.722 177.584 -0.095 0.000 1.192 15 A CA 1.438 53.425 52.037 -0.083 0.000 0.611 15 A CB -0.468 18.562 19.000 0.050 0.000 0.832 15 A HN 0.483 nan 8.150 nan 0.000 0.442 16 K N -0.141 120.150 120.400 -0.181 0.000 2.211 16 K HA -0.091 4.233 4.320 0.006 0.000 0.204 16 K C 1.810 178.270 176.600 -0.234 0.000 1.047 16 K CA 1.154 57.330 56.287 -0.185 0.000 0.935 16 K CB -0.438 31.924 32.500 -0.230 0.000 0.728 16 K HN 0.452 nan 8.250 nan 0.000 0.452 17 L N 0.622 121.647 121.223 -0.330 0.000 1.961 17 L HA -0.201 4.142 4.340 0.006 0.000 0.210 17 L C 2.663 179.453 176.870 -0.134 0.000 1.072 17 L CA 1.304 55.990 54.840 -0.256 0.000 0.749 17 L CB -0.702 41.194 42.059 -0.271 0.000 0.889 17 L HN 0.210 nan 8.230 nan 0.000 0.432 18 A N -0.241 122.550 122.820 -0.048 0.000 1.958 18 A HA -0.318 4.006 4.320 0.006 0.000 0.221 18 A C 2.133 179.620 177.584 -0.162 0.000 1.178 18 A CA 2.236 54.261 52.037 -0.019 0.000 0.642 18 A CB -0.665 18.430 19.000 0.158 0.000 0.816 18 A HN 0.578 nan 8.150 nan 0.000 0.453 19 E N -0.807 119.331 120.200 -0.103 0.000 2.000 19 E HA -0.263 4.091 4.350 0.006 0.000 0.199 19 E C 2.148 178.654 176.600 -0.156 0.000 1.011 19 E CA 1.405 57.745 56.400 -0.101 0.000 0.836 19 E CB -0.294 29.415 29.700 0.015 0.000 0.778 19 E HN 0.532 nan 8.360 nan 0.000 0.462 20 Q N 0.116 119.852 119.800 -0.107 0.000 2.028 20 Q HA -0.294 4.050 4.340 0.006 0.000 0.213 20 Q C 2.275 178.203 176.000 -0.119 0.000 1.017 20 Q CA 2.062 57.808 55.803 -0.095 0.000 0.875 20 Q CB -1.011 27.667 28.738 -0.100 0.000 0.962 20 Q HN 0.511 nan 8.270 nan 0.000 0.413 21 A N 0.312 123.051 122.820 -0.135 0.000 2.076 21 A HA -0.194 4.130 4.320 0.006 0.000 0.220 21 A C 0.629 178.098 177.584 -0.192 0.000 1.160 21 A CA 1.431 53.391 52.037 -0.129 0.000 0.653 21 A CB -0.291 18.647 19.000 -0.103 0.000 0.801 21 A HN 0.576 nan 8.150 nan 0.000 0.455 22 E N -2.056 117.939 120.200 -0.342 0.000 2.596 22 E HA -0.174 4.180 4.350 0.006 0.000 0.272 22 E C -0.577 175.665 176.600 -0.597 0.000 1.039 22 E CA 0.369 56.396 56.400 -0.622 0.000 0.804 22 E CB -1.261 28.273 29.700 -0.275 0.000 1.373 22 E HN 0.743 nan 8.360 nan 0.000 0.404 23 R N 0.564 120.787 120.500 -0.461 0.000 2.937 23 R HA 0.207 4.550 4.340 0.006 0.000 0.264 23 R C 0.407 176.577 176.300 -0.217 0.000 1.334 23 R CA -0.306 55.642 56.100 -0.252 0.000 1.516 23 R CB 0.174 30.402 30.300 -0.119 0.000 1.187 23 R HN 0.142 nan 8.270 nan 0.000 0.609 24 Y N 1.048 121.334 120.300 -0.024 0.000 2.114 24 Y HA -0.242 4.311 4.550 0.006 0.000 0.284 24 Y C 1.904 177.751 175.900 -0.088 0.000 1.143 24 Y CA 1.335 59.411 58.100 -0.041 0.000 1.135 24 Y CB -0.070 38.366 38.460 -0.040 0.000 0.980 24 Y HN 0.328 nan 8.280 nan 0.000 0.499 25 E N 0.558 120.790 120.200 0.054 0.000 2.113 25 E HA -0.276 4.078 4.350 0.006 0.000 0.210 25 E C 1.925 178.453 176.600 -0.120 0.000 1.040 25 E CA 2.163 58.527 56.400 -0.060 0.000 0.847 25 E CB -0.466 29.201 29.700 -0.054 0.000 0.755 25 E HN 0.557 nan 8.360 nan 0.000 0.459 26 E N -0.306 119.821 120.200 -0.122 0.000 2.204 26 E HA -0.181 4.173 4.350 0.006 0.000 0.195 26 E C 2.016 178.489 176.600 -0.213 0.000 0.990 26 E CA 1.038 57.296 56.400 -0.237 0.000 0.821 26 E CB -0.190 29.399 29.700 -0.185 0.000 0.750 26 E HN 0.329 nan 8.360 nan 0.000 0.477 27 M N 0.522 120.115 119.600 -0.011 0.000 2.175 27 M HA -0.143 4.341 4.480 0.006 0.000 0.264 27 M C 2.032 178.356 176.300 0.040 0.000 1.063 27 M CA 1.157 56.532 55.300 0.124 0.000 1.119 27 M CB 0.153 32.846 32.600 0.155 0.000 1.377 27 M HN -0.032 nan 8.290 nan 0.000 0.415 28 V N 1.169 121.022 119.914 -0.102 0.000 2.261 28 V HA -0.283 3.840 4.120 0.006 0.000 0.246 28 V C 2.053 178.063 176.094 -0.140 0.000 1.047 28 V CA 2.327 64.487 62.300 -0.234 0.000 1.015 28 V CB -0.875 30.652 31.823 -0.494 0.000 0.642 28 V HN 0.554 nan 8.190 nan 0.000 0.446 29 E N -0.274 119.813 120.200 -0.188 0.000 2.021 29 E HA -0.253 4.100 4.350 0.006 0.000 0.200 29 E C 2.092 178.638 176.600 -0.091 0.000 1.015 29 E CA 1.958 58.243 56.400 -0.190 0.000 0.824 29 E CB -0.411 29.088 29.700 -0.334 0.000 0.762 29 E HN 0.597 nan 8.360 nan 0.000 0.454 30 F N 0.194 120.138 119.950 -0.010 0.000 2.141 30 F HA -0.327 4.204 4.527 0.005 0.000 0.300 30 F C 2.492 178.303 175.800 0.019 0.000 1.079 30 F CA 0.541 58.545 58.000 0.007 0.000 1.264 30 F CB -0.188 38.815 39.000 0.005 0.000 1.011 30 F HN 0.117 nan 8.300 nan 0.000 0.487 31 M N -0.356 119.358 119.600 0.190 0.000 2.098 31 M HA -0.125 4.358 4.480 0.006 0.000 0.262 31 M C 2.192 178.561 176.300 0.115 0.000 1.072 31 M CA 1.374 56.759 55.300 0.143 0.000 1.133 31 M CB -1.220 31.460 32.600 0.134 0.000 1.344 31 M HN 0.051 nan 8.290 nan 0.000 0.414 32 E N 0.934 121.187 120.200 0.088 0.000 2.068 32 E HA -0.256 4.097 4.350 0.006 0.000 0.207 32 E C 1.987 178.626 176.600 0.065 0.000 1.032 32 E CA 1.597 58.041 56.400 0.074 0.000 0.839 32 E CB -0.548 29.176 29.700 0.039 0.000 0.758 32 E HN 0.515 nan 8.360 nan 0.000 0.457 33 K N 0.360 120.800 120.400 0.067 0.000 2.052 33 K HA -0.201 4.123 4.320 0.006 0.000 0.215 33 K C 2.337 178.981 176.600 0.074 0.000 1.053 33 K CA 1.930 58.262 56.287 0.074 0.000 0.934 33 K CB -0.493 32.075 32.500 0.113 0.000 0.717 33 K HN -0.021 nan 8.250 nan 0.000 0.450 34 V N 1.115 121.084 119.914 0.092 0.000 2.252 34 V HA -0.310 3.813 4.120 0.006 0.000 0.249 34 V C 2.301 178.431 176.094 0.059 0.000 1.056 34 V CA 2.103 64.449 62.300 0.078 0.000 1.022 34 V CB -0.540 31.337 31.823 0.089 0.000 0.641 34 V HN 0.314 nan 8.190 nan 0.000 0.445 35 S N 0.755 116.493 115.700 0.062 0.000 2.354 35 S HA -0.230 4.243 4.470 0.006 0.000 0.219 35 S C 1.797 176.413 174.600 0.026 0.000 1.035 35 S CA 2.056 60.282 58.200 0.043 0.000 1.037 35 S CB -0.625 62.603 63.200 0.047 0.000 0.956 35 S HN 0.720 nan 8.310 nan 0.000 0.428 36 N N 1.980 120.696 118.700 0.027 0.000 2.104 36 N HA -0.049 4.694 4.740 0.006 0.000 0.190 36 N C 1.368 176.889 175.510 0.017 0.000 1.024 36 N CA 1.228 54.288 53.050 0.016 0.000 0.853 36 N CB -0.737 37.761 38.487 0.017 0.000 1.008 36 N HN 0.217 nan 8.380 nan 0.000 0.424 37 S N 0.166 115.882 115.700 0.027 0.000 2.693 37 S HA 0.031 4.505 4.470 0.006 0.000 0.243 37 S C 0.526 175.138 174.600 0.020 0.000 0.973 37 S CA 0.520 58.735 58.200 0.025 0.000 0.969 37 S CB -0.562 62.659 63.200 0.035 0.000 0.771 37 S HN 0.197 nan 8.310 nan 0.000 0.542 42 E N 1.281 121.487 120.200 0.010 0.000 1.963 42 E HA 0.345 4.699 4.350 0.006 0.000 0.274 42 E C -0.508 176.108 176.600 0.025 0.000 1.061 42 E CA -0.337 56.075 56.400 0.019 0.000 0.847 42 E CB 0.099 29.812 29.700 0.021 0.000 1.083 42 E HN 0.484 nan 8.360 nan 0.000 0.402 43 L N 4.204 125.448 121.223 0.035 0.000 2.593 43 L HA 0.015 4.359 4.340 0.006 0.000 0.287 43 L C 0.267 177.154 176.870 0.027 0.000 1.243 43 L CA 0.331 55.196 54.840 0.042 0.000 0.890 43 L CB 0.355 42.457 42.059 0.071 0.000 1.134 43 L HN 0.632 nan 8.230 nan 0.000 0.502 44 T N 1.300 115.862 114.554 0.014 0.000 2.913 44 T HA 0.177 4.531 4.350 0.006 0.000 0.297 44 T C 1.489 176.170 174.700 -0.032 0.000 1.029 44 T CA -0.511 61.587 62.100 -0.003 0.000 1.104 44 T CB 1.387 70.259 68.868 0.006 0.000 0.964 44 T HN 0.444 nan 8.240 nan 0.000 0.532 45 V N 2.024 121.908 119.914 -0.050 0.000 2.236 45 V HA -0.292 3.831 4.120 0.006 0.000 0.255 45 V C 2.715 178.775 176.094 -0.056 0.000 1.068 45 V CA 2.617 64.868 62.300 -0.083 0.000 1.044 45 V CB -1.218 30.578 31.823 -0.044 0.000 0.653 45 V HN 1.104 nan 8.190 nan 0.000 0.448 46 E N -0.033 120.159 120.200 -0.014 0.000 2.026 46 E HA -0.309 4.044 4.350 0.006 0.000 0.206 46 E C 2.230 178.843 176.600 0.021 0.000 1.028 46 E CA 2.173 58.579 56.400 0.010 0.000 0.845 46 E CB -0.208 29.503 29.700 0.018 0.000 0.772 46 E HN 0.785 nan 8.360 nan 0.000 0.462 47 E N 0.235 120.450 120.200 0.025 0.000 2.070 47 E HA -0.279 4.074 4.350 0.006 0.000 0.197 47 E C 2.317 178.951 176.600 0.056 0.000 1.004 47 E CA 1.221 57.650 56.400 0.048 0.000 0.805 47 E CB -0.321 29.409 29.700 0.049 0.000 0.744 47 E HN 0.201 nan 8.360 nan 0.000 0.451 48 R N 1.003 121.504 120.500 0.001 0.000 2.115 48 R HA -0.195 4.148 4.340 0.006 0.000 0.239 48 R C 1.799 178.113 176.300 0.023 0.000 1.133 48 R CA 1.887 57.948 56.100 -0.064 0.000 0.935 48 R CB -0.231 29.846 30.300 -0.372 0.000 0.853 48 R HN 0.169 nan 8.270 nan 0.000 0.433 49 N N 0.427 119.140 118.700 0.021 0.000 2.512 49 N HA -0.089 4.655 4.740 0.006 0.000 0.183 49 N C 1.651 177.251 175.510 0.150 0.000 1.073 49 N CA 0.662 53.797 53.050 0.143 0.000 0.911 49 N CB 0.117 38.670 38.487 0.109 0.000 0.964 49 N HN 0.339 nan 8.380 nan 0.000 0.447 50 L N -0.148 121.150 121.223 0.125 0.000 2.145 50 L HA -0.017 4.327 4.340 0.006 0.000 0.201 50 L C 2.118 179.090 176.870 0.169 0.000 1.075 50 L CA 0.219 55.138 54.840 0.131 0.000 0.773 50 L CB -0.256 41.864 42.059 0.101 0.000 0.936 50 L HN 0.057 nan 8.230 nan 0.000 0.451 51 L N -0.410 120.928 121.223 0.191 0.000 2.043 51 L HA -0.249 4.094 4.340 0.006 0.000 0.212 51 L C 2.671 179.745 176.870 0.339 0.000 1.075 51 L CA 2.186 57.180 54.840 0.256 0.000 0.752 51 L CB -0.810 41.411 42.059 0.270 0.000 0.891 51 L HN 0.279 nan 8.230 nan 0.000 0.432 52 S N -1.180 114.721 115.700 0.334 0.000 2.349 52 S HA -0.185 4.289 4.470 0.006 0.000 0.216 52 S C 2.022 176.782 174.600 0.266 0.000 1.033 52 S CA 1.960 60.372 58.200 0.354 0.000 1.021 52 S CB -0.764 62.654 63.200 0.364 0.000 0.968 52 S HN 0.301 nan 8.310 nan 0.000 0.426 53 V N 2.892 122.919 119.914 0.187 0.000 2.313 53 V HA -0.268 3.855 4.120 0.006 0.000 0.253 53 V C 2.913 179.041 176.094 0.057 0.000 1.070 53 V CA 2.089 64.450 62.300 0.102 0.000 1.057 53 V CB -1.721 30.165 31.823 0.104 0.000 0.653 53 V HN 0.679 nan 8.190 nan 0.000 0.450 54 A N -0.995 121.896 122.820 0.120 0.000 1.851 54 A HA -0.258 4.066 4.320 0.006 0.000 0.216 54 A C 2.082 179.654 177.584 -0.020 0.000 1.195 54 A CA 2.249 54.328 52.037 0.070 0.000 0.622 54 A CB -0.884 18.139 19.000 0.038 0.000 0.831 54 A HN 0.538 nan 8.150 nan 0.000 0.444 55 Y N 0.034 120.374 120.300 0.067 0.000 2.242 55 Y HA -0.174 4.380 4.550 0.007 0.000 0.291 55 Y C 2.434 178.388 175.900 0.090 0.000 1.137 55 Y CA 1.876 60.013 58.100 0.061 0.000 1.181 55 Y CB -0.233 38.257 38.460 0.050 0.000 0.989 55 Y HN 0.403 nan 8.280 nan 0.000 0.527 56 K N 0.205 120.746 120.400 0.235 0.000 2.020 56 K HA -0.244 4.080 4.320 0.006 0.000 0.212 56 K C 1.848 178.399 176.600 -0.082 0.000 1.050 56 K CA 1.969 58.300 56.287 0.072 0.000 0.929 56 K CB -0.193 32.327 32.500 0.032 0.000 0.714 56 K HN 0.264 nan 8.250 nan 0.000 0.443 57 N N 0.123 118.695 118.700 -0.212 0.000 2.135 57 N HA -0.115 4.629 4.740 0.006 0.000 0.186 57 N C 1.949 177.319 175.510 -0.233 0.000 1.027 57 N CA 1.469 54.279 53.050 -0.399 0.000 0.849 57 N CB -0.167 37.650 38.487 -1.117 0.000 1.002 57 N HN 0.040 nan 8.380 nan 0.000 0.425 58 V N 1.975 121.802 119.914 -0.144 0.000 2.231 58 V HA -0.240 3.884 4.120 0.006 0.000 0.248 58 V C 2.419 178.484 176.094 -0.049 0.000 1.054 58 V CA 1.490 63.755 62.300 -0.058 0.000 1.015 58 V CB -0.641 31.137 31.823 -0.075 0.000 0.638 58 V HN 0.172 nan 8.190 nan 0.000 0.444 59 I N 1.517 122.077 120.570 -0.017 0.000 2.127 59 I HA -0.148 4.026 4.170 0.006 0.000 0.241 59 I C 2.437 178.467 176.117 -0.145 0.000 1.075 59 I CA 2.017 63.284 61.300 -0.055 0.000 1.334 59 I CB -1.185 36.813 38.000 -0.004 0.000 1.040 59 I HN 0.255 nan 8.210 nan 0.000 0.405 60 G N -0.008 108.694 108.800 -0.163 0.000 2.513 60 G HA2 -0.369 3.595 3.960 0.006 0.000 0.219 60 G HA3 -0.369 3.595 3.960 0.006 0.000 0.219 60 G C 1.757 176.599 174.900 -0.098 0.000 1.160 60 G CA 1.144 46.150 45.100 -0.158 0.000 0.767 60 G HN 0.671 nan 8.290 nan 0.000 0.571 61 A N 0.437 123.211 122.820 -0.076 0.000 1.978 61 A HA -0.082 4.241 4.320 0.006 0.000 0.220 61 A C 2.536 180.107 177.584 -0.022 0.000 1.170 61 A CA 1.965 53.982 52.037 -0.033 0.000 0.636 61 A CB -0.260 18.732 19.000 -0.013 0.000 0.810 61 A HN 0.296 nan 8.150 nan 0.000 0.448 62 R N -0.244 120.227 120.500 -0.048 0.000 2.055 62 R HA 0.027 4.370 4.340 0.006 0.000 0.226 62 R C 2.157 178.461 176.300 0.007 0.000 1.135 62 R CA 1.233 57.308 56.100 -0.041 0.000 0.959 62 R CB -1.003 29.241 30.300 -0.093 0.000 0.854 62 R HN 0.572 nan 8.270 nan 0.000 0.431 63 R N 0.804 121.265 120.500 -0.065 0.000 2.113 63 R HA -0.133 4.211 4.340 0.006 0.000 0.244 63 R C 2.240 178.621 176.300 0.136 0.000 1.142 63 R CA 1.803 57.886 56.100 -0.028 0.000 0.953 63 R CB -0.602 29.631 30.300 -0.111 0.000 0.860 63 R HN 0.269 nan 8.270 nan 0.000 0.438 64 A N 1.042 123.905 122.820 0.071 0.000 1.845 64 A HA -0.181 4.142 4.320 0.006 0.000 0.215 64 A C 2.327 179.977 177.584 0.110 0.000 1.195 64 A CA 2.020 54.108 52.037 0.086 0.000 0.616 64 A CB -0.725 18.301 19.000 0.042 0.000 0.832 64 A HN 0.332 nan 8.150 nan 0.000 0.443 65 S N -1.356 114.393 115.700 0.083 0.000 2.380 65 S HA -0.283 4.191 4.470 0.006 0.000 0.229 65 S C 1.517 176.170 174.600 0.088 0.000 1.043 65 S CA 1.644 59.884 58.200 0.067 0.000 1.038 65 S CB -0.695 62.519 63.200 0.023 0.000 0.872 65 S HN 0.730 nan 8.310 nan 0.000 0.456 66 W N 3.009 124.266 121.300 -0.071 0.000 2.304 66 W HA -0.185 4.479 4.660 0.007 0.000 0.328 66 W C 2.558 179.068 176.519 -0.015 0.000 1.242 66 W CA 1.741 59.043 57.345 -0.071 0.000 1.243 66 W CB -0.342 29.057 29.460 -0.102 0.000 1.170 66 W HN 0.108 nan 8.180 nan 0.000 0.460 67 R N -0.140 120.622 120.500 0.436 0.000 2.103 67 R HA -0.246 4.097 4.340 0.006 0.000 0.234 67 R C 2.136 178.473 176.300 0.061 0.000 1.132 67 R CA 2.345 58.626 56.100 0.301 0.000 0.925 67 R CB -1.454 29.026 30.300 0.301 0.000 0.842 67 R HN 0.323 nan 8.270 nan 0.000 0.430 68 I N 1.068 121.677 120.570 0.065 0.000 2.074 68 I HA -0.390 3.784 4.170 0.006 0.000 0.238 68 I C 2.480 178.584 176.117 -0.022 0.000 1.037 68 I CA 1.460 62.777 61.300 0.027 0.000 1.301 68 I CB -0.580 37.444 38.000 0.040 0.000 1.016 68 I HN 0.145 nan 8.210 nan 0.000 0.400 69 I N 0.775 121.317 120.570 -0.046 0.000 2.064 69 I HA -0.374 3.800 4.170 0.006 0.000 0.234 69 I C 2.754 178.771 176.117 -0.166 0.000 1.019 69 I CA 1.942 63.191 61.300 -0.086 0.000 1.301 69 I CB -1.638 36.282 38.000 -0.133 0.000 1.017 69 I HN 0.251 nan 8.210 nan 0.000 0.392 70 S N 0.553 116.041 115.700 -0.353 0.000 2.389 70 S HA -0.273 4.200 4.470 0.006 0.000 0.231 70 S C 2.189 176.692 174.600 -0.162 0.000 1.052 70 S CA 2.120 60.094 58.200 -0.376 0.000 1.053 70 S CB -0.558 62.230 63.200 -0.686 0.000 0.886 70 S HN 0.611 nan 8.310 nan 0.000 0.456 71 S N 0.997 116.640 115.700 -0.095 0.000 2.382 71 S HA -0.052 4.422 4.470 0.006 0.000 0.228 71 S C 1.726 176.310 174.600 -0.027 0.000 1.027 71 S CA 1.141 59.325 58.200 -0.028 0.000 0.991 71 S CB -0.457 62.747 63.200 0.006 0.000 0.823 71 S HN 0.542 nan 8.310 nan 0.000 0.469 72 I N 0.945 121.495 120.570 -0.034 0.000 2.406 72 I HA -0.041 4.132 4.170 0.006 0.000 0.249 72 I C 2.651 178.752 176.117 -0.027 0.000 1.122 72 I CA 1.239 62.526 61.300 -0.022 0.000 1.431 72 I CB -0.512 37.482 38.000 -0.011 0.000 1.087 72 I HN 0.434 nan 8.210 nan 0.000 0.424 73 E N 1.422 121.597 120.200 -0.042 0.000 2.038 73 E HA -0.335 4.019 4.350 0.006 0.000 0.195 73 E C 2.239 178.823 176.600 -0.027 0.000 1.000 73 E CA 1.728 58.106 56.400 -0.036 0.000 0.803 73 E CB -0.101 29.560 29.700 -0.066 0.000 0.750 73 E HN 0.462 nan 8.360 nan 0.000 0.448 74 Q N 0.377 120.159 119.800 -0.031 0.000 2.045 74 Q HA -0.300 4.044 4.340 0.006 0.000 0.206 74 Q C 2.409 178.402 176.000 -0.012 0.000 0.991 74 Q CA 2.998 58.792 55.803 -0.015 0.000 0.851 74 Q CB -0.339 28.395 28.738 -0.007 0.000 0.911 74 Q HN 0.223 nan 8.270 nan 0.000 0.418 75 K N 0.767 121.159 120.400 -0.015 0.000 2.059 75 K HA -0.285 4.039 4.320 0.006 0.000 0.212 75 K C 1.710 178.295 176.600 -0.026 0.000 1.050 75 K CA 1.975 58.252 56.287 -0.017 0.000 0.927 75 K CB -1.233 31.256 32.500 -0.019 0.000 0.714 75 K HN 0.456 nan 8.250 nan 0.000 0.447 76 E N 1.129 121.309 120.200 -0.033 0.000 2.048 76 E HA -0.118 4.235 4.350 0.006 0.000 0.202 76 E C 0.838 177.418 176.600 -0.034 0.000 1.021 76 E CA 1.452 57.822 56.400 -0.049 0.000 0.825 76 E CB -0.221 29.454 29.700 -0.042 0.000 0.756 76 E HN 0.827 nan 8.360 nan 0.000 0.454 85 V N 4.124 124.128 119.914 0.150 0.000 2.428 85 V HA -0.401 3.723 4.120 0.006 0.000 0.255 85 V C 2.134 178.254 176.094 0.044 0.000 1.080 85 V CA 2.305 64.647 62.300 0.070 0.000 1.083 85 V CB -0.820 31.030 31.823 0.044 0.000 0.665 85 V HN 0.628 nan 8.190 nan 0.000 0.461 86 N N 1.100 119.823 118.700 0.037 0.000 2.011 86 N HA -0.243 4.500 4.740 0.006 0.000 0.199 86 N C 1.780 177.300 175.510 0.017 0.000 1.047 86 N CA 2.421 55.483 53.050 0.020 0.000 0.863 86 N CB -1.065 37.426 38.487 0.007 0.000 1.056 86 N HN 0.500 nan 8.380 nan 0.000 0.427 87 S N 1.901 117.603 115.700 0.003 0.000 2.359 87 S HA -0.079 4.395 4.470 0.006 0.000 0.222 87 S C 2.268 176.887 174.600 0.032 0.000 1.038 87 S CA 1.457 59.657 58.200 -0.000 0.000 1.051 87 S CB -0.611 62.565 63.200 -0.040 0.000 0.944 87 S HN 0.361 nan 8.310 nan 0.000 0.433 88 I N 1.555 122.147 120.570 0.036 0.000 2.074 88 I HA -0.352 3.821 4.170 0.006 0.000 0.238 88 I C 2.757 178.913 176.117 0.064 0.000 1.037 88 I CA 1.999 63.333 61.300 0.057 0.000 1.301 88 I CB -0.516 37.504 38.000 0.034 0.000 1.016 88 I HN 0.237 nan 8.210 nan 0.000 0.400 89 R N 0.899 121.417 120.500 0.030 0.000 2.113 89 R HA -0.235 4.108 4.340 0.006 0.000 0.244 89 R C 2.348 178.673 176.300 0.042 0.000 1.142 89 R CA 1.827 57.937 56.100 0.016 0.000 0.953 89 R CB -0.222 30.089 30.300 0.017 0.000 0.860 89 R HN 0.340 nan 8.270 nan 0.000 0.438 90 E N -0.344 119.892 120.200 0.060 0.000 2.065 90 E HA -0.271 4.083 4.350 0.006 0.000 0.201 90 E C 1.775 178.448 176.600 0.123 0.000 1.016 90 E CA 1.683 58.129 56.400 0.077 0.000 0.818 90 E CB -0.533 29.208 29.700 0.068 0.000 0.749 90 E HN 0.391 nan 8.360 nan 0.000 0.453 91 Y N 1.485 121.774 120.300 -0.019 0.000 2.070 91 Y HA -0.235 4.319 4.550 0.006 0.000 0.280 91 Y C 2.624 178.506 175.900 -0.030 0.000 1.148 91 Y CA 2.148 60.235 58.100 -0.023 0.000 1.125 91 Y CB -0.556 37.886 38.460 -0.031 0.000 0.975 91 Y HN -0.038 nan 8.280 nan 0.000 0.492 92 R N 0.193 120.671 120.500 -0.038 0.000 2.133 92 R HA -0.222 4.121 4.340 0.006 0.000 0.247 92 R C 2.512 178.766 176.300 -0.077 0.000 1.151 92 R CA 1.961 57.960 56.100 -0.167 0.000 0.971 92 R CB -0.483 29.683 30.300 -0.224 0.000 0.866 92 R HN 0.594 nan 8.270 nan 0.000 0.447 93 S N 0.625 116.322 115.700 -0.006 0.000 2.359 93 S HA -0.278 4.196 4.470 0.006 0.000 0.222 93 S C 1.956 176.563 174.600 0.012 0.000 1.038 93 S CA 1.653 59.876 58.200 0.039 0.000 1.051 93 S CB -0.521 62.710 63.200 0.051 0.000 0.944 93 S HN 0.445 nan 8.310 nan 0.000 0.433 94 K N 1.199 121.586 120.400 -0.021 0.000 2.020 94 K HA -0.138 4.185 4.320 0.006 0.000 0.212 94 K C 2.195 178.736 176.600 -0.099 0.000 1.050 94 K CA 2.007 58.266 56.287 -0.047 0.000 0.929 94 K CB -0.560 31.912 32.500 -0.047 0.000 0.714 94 K HN 0.568 nan 8.250 nan 0.000 0.443 95 I N 1.106 121.556 120.570 -0.199 0.000 2.069 95 I HA -0.342 3.831 4.170 0.006 0.000 0.237 95 I C 2.327 178.390 176.117 -0.090 0.000 1.053 95 I CA 1.812 63.007 61.300 -0.176 0.000 1.311 95 I CB -0.663 37.213 38.000 -0.206 0.000 1.030 95 I HN 0.328 nan 8.210 nan 0.000 0.398 96 E N 0.923 121.102 120.200 -0.034 0.000 2.086 96 E HA -0.343 4.010 4.350 0.006 0.000 0.205 96 E C 1.905 178.462 176.600 -0.072 0.000 1.027 96 E CA 1.972 58.286 56.400 -0.143 0.000 0.830 96 E CB -0.548 29.222 29.700 0.118 0.000 0.751 96 E HN 0.470 nan 8.360 nan 0.000 0.456 97 N N 1.351 120.073 118.700 0.036 0.000 2.089 97 N HA -0.273 4.471 4.740 0.006 0.000 0.198 97 N C 1.460 176.986 175.510 0.026 0.000 1.017 97 N CA 2.196 55.281 53.050 0.059 0.000 0.880 97 N CB -0.198 38.313 38.487 0.040 0.000 1.042 97 N HN 0.295 nan 8.380 nan 0.000 0.446 98 E N -0.095 120.091 120.200 -0.023 0.000 2.058 98 E HA -0.167 4.187 4.350 0.006 0.000 0.194 98 E C 2.204 178.786 176.600 -0.029 0.000 0.997 98 E CA 1.304 57.686 56.400 -0.029 0.000 0.801 98 E CB -0.259 29.410 29.700 -0.052 0.000 0.746 98 E HN 0.397 nan 8.360 nan 0.000 0.450 99 L N 1.085 122.246 121.223 -0.104 0.000 1.951 99 L HA -0.295 4.049 4.340 0.006 0.000 0.222 99 L C 2.600 179.524 176.870 0.091 0.000 1.078 99 L CA 1.660 56.430 54.840 -0.116 0.000 0.778 99 L CB -0.814 40.913 42.059 -0.553 0.000 0.893 99 L HN 0.077 nan 8.230 nan 0.000 0.436 100 S N -0.462 115.379 115.700 0.235 0.000 2.413 100 S HA -0.236 4.238 4.470 0.006 0.000 0.237 100 S C 1.840 176.510 174.600 0.117 0.000 1.044 100 S CA 1.400 59.754 58.200 0.257 0.000 1.024 100 S CB -0.344 63.002 63.200 0.243 0.000 0.829 100 S HN 0.311 nan 8.310 nan 0.000 0.475 101 K N 1.046 121.493 120.400 0.078 0.000 1.967 101 K HA 0.019 4.342 4.320 0.006 0.000 0.212 101 K C 2.088 178.715 176.600 0.045 0.000 1.044 101 K CA 1.059 57.374 56.287 0.047 0.000 0.942 101 K CB -0.985 31.534 32.500 0.032 0.000 0.726 101 K HN 0.331 nan 8.250 nan 0.000 0.440 102 I N 1.890 122.496 120.570 0.060 0.000 2.113 102 I HA -0.360 3.813 4.170 0.006 0.000 0.242 102 I C 2.776 178.893 176.117 0.000 0.000 1.064 102 I CA 1.287 62.657 61.300 0.116 0.000 1.320 102 I CB -1.274 36.804 38.000 0.131 0.000 1.028 102 I HN 0.124 nan 8.210 nan 0.000 0.406 103 C N 0.479 119.774 119.300 -0.009 0.000 2.359 103 C HA -0.256 4.208 4.460 0.006 0.000 0.277 103 C C 2.634 177.529 174.990 -0.158 0.000 1.192 103 C CA 1.426 60.398 59.018 -0.078 0.000 1.759 103 C CB -1.184 26.625 27.740 0.115 0.000 2.038 103 C HN 0.549 nan 8.230 nan 0.000 0.448 104 D N 0.077 120.441 120.400 -0.061 0.000 2.149 104 D HA -0.090 4.554 4.640 0.006 0.000 0.194 104 D C 2.173 178.413 176.300 -0.100 0.000 1.001 104 D CA 1.863 55.822 54.000 -0.069 0.000 0.849 104 D CB -0.806 39.986 40.800 -0.014 0.000 0.939 104 D HN 0.615 nan 8.370 nan 0.000 0.449 105 G N 0.802 109.556 108.800 -0.076 0.000 2.484 105 G HA2 -0.260 3.703 3.960 0.006 0.000 0.215 105 G HA3 -0.260 3.703 3.960 0.006 0.000 0.215 105 G C 1.625 176.412 174.900 -0.189 0.000 1.219 105 G CA 0.742 45.813 45.100 -0.049 0.000 0.791 105 G HN 0.306 nan 8.290 nan 0.000 0.550 106 I N 1.041 121.304 120.570 -0.512 0.000 2.335 106 I HA -0.100 4.073 4.170 0.006 0.000 0.251 106 I C 2.533 178.363 176.117 -0.477 0.000 1.129 106 I CA 0.830 61.599 61.300 -0.884 0.000 1.402 106 I CB -0.267 36.678 38.000 -1.757 0.000 1.069 106 I HN 0.183 nan 8.210 nan 0.000 0.424 107 L N -0.288 120.711 121.223 -0.374 0.000 1.988 107 L HA -0.223 4.120 4.340 0.006 0.000 0.207 107 L C 2.539 179.312 176.870 -0.161 0.000 1.071 107 L CA 1.506 56.190 54.840 -0.260 0.000 0.744 107 L CB -0.805 41.087 42.059 -0.279 0.000 0.893 107 L HN 0.071 nan 8.230 nan 0.000 0.433 108 K N 0.449 120.772 120.400 -0.128 0.000 2.020 108 K HA -0.220 4.103 4.320 0.006 0.000 0.212 108 K C 1.961 178.510 176.600 -0.084 0.000 1.050 108 K CA 1.401 57.638 56.287 -0.082 0.000 0.929 108 K CB -0.833 31.631 32.500 -0.059 0.000 0.714 108 K HN 0.129 nan 8.250 nan 0.000 0.443 109 L N 0.330 121.497 121.223 -0.094 0.000 2.137 109 L HA -0.257 4.087 4.340 0.006 0.000 0.213 109 L C 1.781 178.589 176.870 -0.104 0.000 1.085 109 L CA 1.007 55.800 54.840 -0.079 0.000 0.760 109 L CB -0.137 41.885 42.059 -0.061 0.000 0.893 109 L HN 0.155 nan 8.230 nan 0.000 0.434 110 L N -0.285 120.866 121.223 -0.120 0.000 1.988 110 L HA -0.249 4.095 4.340 0.006 0.000 0.207 110 L C 2.308 179.108 176.870 -0.116 0.000 1.071 110 L CA 1.869 56.638 54.840 -0.118 0.000 0.744 110 L CB -1.072 40.942 42.059 -0.075 0.000 0.893 110 L HN 0.287 nan 8.230 nan 0.000 0.433 111 D N -0.509 119.842 120.400 -0.081 0.000 2.104 111 D HA -0.183 4.461 4.640 0.006 0.000 0.194 111 D C 2.054 178.312 176.300 -0.070 0.000 0.994 111 D CA 1.571 55.534 54.000 -0.063 0.000 0.830 111 D CB -0.149 40.626 40.800 -0.042 0.000 0.959 111 D HN 0.349 nan 8.370 nan 0.000 0.452 112 A N 1.832 124.611 122.820 -0.068 0.000 1.821 112 A HA -0.174 4.149 4.320 0.006 0.000 0.215 112 A C 2.105 179.645 177.584 -0.072 0.000 1.216 112 A CA 1.563 53.565 52.037 -0.059 0.000 0.615 112 A CB -0.194 18.777 19.000 -0.048 0.000 0.862 112 A HN 0.035 nan 8.150 nan 0.000 0.450 113 K N -0.418 119.930 120.400 -0.086 0.000 2.063 113 K HA 0.212 4.536 4.320 0.006 0.000 0.204 113 K C 2.130 178.633 176.600 -0.161 0.000 1.039 113 K CA 0.696 56.926 56.287 -0.095 0.000 0.957 113 K CB -0.975 31.483 32.500 -0.070 0.000 0.764 113 K HN 0.479 nan 8.250 nan 0.000 0.447 114 L N 1.194 122.266 121.223 -0.252 0.000 1.913 114 L HA -0.163 4.180 4.340 0.006 0.000 0.217 114 L C 2.623 179.174 176.870 -0.533 0.000 1.086 114 L CA 1.262 55.782 54.840 -0.532 0.000 0.772 114 L CB -0.822 40.763 42.059 -0.789 0.000 0.887 114 L HN 0.030 nan 8.230 nan 0.000 0.432 115 I N -0.035 120.275 120.570 -0.432 0.000 2.094 115 I HA -0.302 3.872 4.170 0.006 0.000 0.236 115 I C -0.319 175.724 176.117 -0.123 0.000 1.016 115 I CA 1.782 62.956 61.300 -0.209 0.000 1.294 115 I CB -2.029 35.916 38.000 -0.092 0.000 1.006 115 I HN 0.235 nan 8.210 nan 0.000 0.397 116 P HA -0.218 nan 4.420 nan 0.000 0.221 116 P C 1.413 178.683 177.300 -0.050 0.000 1.151 116 P CA 1.898 64.961 63.100 -0.062 0.000 0.843 116 P CB -0.093 31.568 31.700 -0.064 0.000 0.778 117 S N -2.028 113.630 115.700 -0.069 0.000 2.497 117 S HA 0.273 4.747 4.470 0.006 0.000 0.221 117 S C 0.977 175.575 174.600 -0.003 0.000 1.037 117 S CA 0.144 58.321 58.200 -0.038 0.000 0.920 117 S CB -0.384 62.788 63.200 -0.047 0.000 0.800 117 S HN 0.234 nan 8.310 nan 0.000 0.505 118 A N 1.443 124.268 122.820 0.008 0.000 2.610 118 A HA 0.277 4.601 4.320 0.006 0.000 0.250 118 A C 0.943 178.564 177.584 0.063 0.000 0.978 118 A CA 0.934 53.026 52.037 0.091 0.000 0.827 118 A CB -0.147 18.942 19.000 0.148 0.000 0.867 118 A HN 0.610 nan 8.150 nan 0.000 0.495 119 A N 2.196 125.055 122.820 0.065 0.000 2.585 119 A HA 0.572 4.896 4.320 0.006 0.000 0.266 119 A C 0.579 178.187 177.584 0.041 0.000 1.178 119 A CA 0.776 52.839 52.037 0.042 0.000 0.966 119 A CB -0.182 18.837 19.000 0.032 0.000 1.170 119 A HN 2.073 nan 8.150 nan 0.000 0.558 120 S N -3.214 112.517 115.700 0.052 0.000 2.615 120 S HA 0.593 5.066 4.470 0.006 0.000 0.269 120 S C 1.049 175.674 174.600 0.042 0.000 1.161 120 S CA -0.013 58.211 58.200 0.040 0.000 0.817 120 S CB 0.713 63.933 63.200 0.034 0.000 1.131 120 S HN 0.801 nan 8.310 nan 0.000 0.467 121 G N 1.312 110.125 108.800 0.022 0.000 2.587 121 G HA2 -0.241 3.723 3.960 0.006 0.000 0.217 121 G HA3 -0.241 3.723 3.960 0.006 0.000 0.217 121 G C 0.715 175.619 174.900 0.006 0.000 1.240 121 G CA 1.778 46.880 45.100 0.004 0.000 0.794 121 G HN 0.862 nan 8.290 nan 0.000 0.580 122 D N 1.368 121.760 120.400 -0.013 0.000 2.205 122 D HA -0.253 4.390 4.640 0.006 0.000 0.190 122 D C 2.834 179.178 176.300 0.073 0.000 1.002 122 D CA 2.493 56.507 54.000 0.022 0.000 0.848 122 D CB -1.209 39.634 40.800 0.073 0.000 0.975 122 D HN 0.467 nan 8.370 nan 0.000 0.449 123 S N 1.098 116.811 115.700 0.021 0.000 2.414 123 S HA -0.374 4.100 4.470 0.006 0.000 0.238 123 S C 1.797 176.498 174.600 0.167 0.000 1.055 123 S CA 1.877 60.076 58.200 -0.002 0.000 1.174 123 S CB -0.777 62.489 63.200 0.110 0.000 1.087 123 S HN 0.292 nan 8.310 nan 0.000 0.428 124 K N 0.874 121.391 120.400 0.194 0.000 1.991 124 K HA -0.036 4.287 4.320 0.006 0.000 0.212 124 K C 2.298 179.000 176.600 0.171 0.000 1.049 124 K CA 1.610 58.021 56.287 0.208 0.000 0.932 124 K CB -0.912 31.660 32.500 0.120 0.000 0.717 124 K HN 0.302 nan 8.250 nan 0.000 0.441 125 V N 1.397 121.372 119.914 0.102 0.000 2.324 125 V HA -0.288 3.836 4.120 0.006 0.000 0.250 125 V C 1.980 178.125 176.094 0.085 0.000 1.060 125 V CA 1.945 64.286 62.300 0.069 0.000 1.042 125 V CB -0.574 31.256 31.823 0.011 0.000 0.650 125 V HN 0.257 nan 8.190 nan 0.000 0.450 126 F N -0.011 119.895 119.950 -0.075 0.000 2.010 126 F HA -0.273 4.256 4.527 0.004 0.000 0.296 126 F C 2.337 178.065 175.800 -0.120 0.000 1.146 126 F CA 2.156 60.063 58.000 -0.154 0.000 1.181 126 F CB -0.477 38.319 39.000 -0.340 0.000 0.965 126 F HN 0.126 nan 8.300 nan 0.000 0.480 127 Y N 0.412 120.995 120.300 0.471 0.000 2.036 127 Y HA -0.299 4.253 4.550 0.003 0.000 0.273 127 Y C 2.505 178.462 175.900 0.094 0.000 1.135 127 Y CA 1.357 59.631 58.100 0.289 0.000 1.106 127 Y CB -1.366 37.216 38.460 0.204 0.000 0.976 127 Y HN 0.034 nan 8.280 nan 0.000 0.483 128 L N 0.606 121.966 121.223 0.229 0.000 2.058 128 L HA -0.389 3.954 4.340 0.006 0.000 0.226 128 L C 2.359 179.231 176.870 0.004 0.000 1.089 128 L CA 2.403 57.289 54.840 0.078 0.000 0.799 128 L CB -1.464 40.629 42.059 0.056 0.000 0.900 128 L HN 0.379 nan 8.230 nan 0.000 0.442 129 K N -0.730 119.680 120.400 0.018 0.000 2.009 129 K HA -0.217 4.107 4.320 0.006 0.000 0.210 129 K C 2.223 178.790 176.600 -0.054 0.000 1.049 129 K CA 1.673 57.963 56.287 0.006 0.000 0.929 129 K CB -0.107 32.347 32.500 -0.076 0.000 0.714 129 K HN 0.177 nan 8.250 nan 0.000 0.440 130 M N 0.864 120.430 119.600 -0.057 0.000 2.073 130 M HA -0.255 4.228 4.480 0.006 0.000 0.258 130 M C 2.427 178.754 176.300 0.045 0.000 1.070 130 M CA 1.993 57.309 55.300 0.026 0.000 1.103 130 M CB -0.414 32.306 32.600 0.200 0.000 1.321 130 M HN 0.187 nan 8.290 nan 0.000 0.405 131 K N -0.031 120.393 120.400 0.040 0.000 2.160 131 K HA -0.168 4.155 4.320 0.006 0.000 0.206 131 K C 1.794 178.354 176.600 -0.066 0.000 1.047 131 K CA 1.636 57.931 56.287 0.012 0.000 0.930 131 K CB -0.272 32.251 32.500 0.039 0.000 0.720 131 K HN 0.448 nan 8.250 nan 0.000 0.450 132 G N 0.540 109.119 108.800 -0.368 0.000 2.408 132 G HA2 -0.183 3.780 3.960 0.006 0.000 0.215 132 G HA3 -0.183 3.780 3.960 0.006 0.000 0.215 132 G C 1.080 175.507 174.900 -0.789 0.000 1.156 132 G CA 0.577 45.129 45.100 -0.912 0.000 0.793 132 G HN 0.292 nan 8.290 nan 0.000 0.535 133 D N 0.154 120.241 120.400 -0.521 0.000 2.084 133 D HA -0.104 4.540 4.640 0.006 0.000 0.194 133 D C 2.117 177.886 176.300 -0.885 0.000 0.990 133 D CA 1.012 54.636 54.000 -0.626 0.000 0.826 133 D CB -0.126 40.371 40.800 -0.504 0.000 0.971 133 D HN 0.372 nan 8.370 nan 0.000 0.453 134 Y N 0.686 120.854 120.300 -0.220 0.000 2.220 134 Y HA -0.113 4.440 4.550 0.005 0.000 0.291 134 Y C 2.602 178.437 175.900 -0.108 0.000 1.129 134 Y CA 0.800 58.925 58.100 0.042 0.000 1.161 134 Y CB -0.578 37.875 38.460 -0.011 0.000 0.997 134 Y HN 0.159 nan 8.280 nan 0.000 0.522 135 H N 0.055 119.090 119.070 -0.058 0.000 2.353 135 H HA -0.200 4.359 4.556 0.005 0.000 0.298 135 H C 2.397 177.621 175.328 -0.173 0.000 1.103 135 H CA 1.943 57.907 56.048 -0.141 0.000 1.293 135 H CB -0.197 29.412 29.762 -0.256 0.000 1.372 135 H HN 0.295 nan 8.280 nan 0.000 0.501 136 R N 0.199 120.589 120.500 -0.185 0.000 2.073 136 R HA -0.153 4.191 4.340 0.006 0.000 0.234 136 R C 2.161 178.396 176.300 -0.107 0.000 1.134 136 R CA 1.460 57.455 56.100 -0.176 0.000 0.952 136 R CB -0.404 29.730 30.300 -0.277 0.000 0.850 136 R HN 0.316 nan 8.270 nan 0.000 0.433 137 Y N 0.649 120.960 120.300 0.018 0.000 2.207 137 Y HA -0.226 4.327 4.550 0.006 0.000 0.287 137 Y C 2.247 178.229 175.900 0.137 0.000 1.156 137 Y CA 0.885 59.016 58.100 0.052 0.000 1.182 137 Y CB -0.167 38.326 38.460 0.056 0.000 0.979 137 Y HN 0.090 nan 8.280 nan 0.000 0.521 138 L N -0.654 120.694 121.223 0.208 0.000 2.131 138 L HA -0.221 4.122 4.340 0.006 0.000 0.210 138 L C 2.569 179.287 176.870 -0.253 0.000 1.092 138 L CA 0.871 55.698 54.840 -0.021 0.000 0.759 138 L CB -0.501 41.548 42.059 -0.016 0.000 0.903 138 L HN 0.260 nan 8.230 nan 0.000 0.435 139 A N -0.651 122.122 122.820 -0.078 0.000 2.119 139 A HA -0.136 4.187 4.320 0.006 0.000 0.217 139 A C 2.047 179.597 177.584 -0.056 0.000 1.153 139 A CA 0.828 52.822 52.037 -0.071 0.000 0.692 139 A CB -0.256 18.760 19.000 0.026 0.000 0.799 139 A HN 0.424 nan 8.150 nan 0.000 0.458 140 E N -1.032 119.168 120.200 0.000 0.000 2.204 140 E HA -0.151 4.203 4.350 0.006 0.000 0.195 140 E C 1.284 177.894 176.600 0.016 0.000 0.990 140 E CA 1.631 58.031 56.400 0.001 0.000 0.821 140 E CB -0.178 29.488 29.700 -0.056 0.000 0.750 140 E HN 0.981 nan 8.360 nan 0.000 0.477 141 F N -1.624 118.249 119.950 -0.128 0.000 2.856 141 F HA 0.385 4.916 4.527 0.006 0.000 0.338 141 F C 0.506 176.380 175.800 0.123 0.000 1.005 141 F CA -0.913 57.121 58.000 0.057 0.000 1.155 141 F CB 0.245 39.268 39.000 0.039 0.000 1.010 141 F HN -0.378 nan 8.300 nan 0.000 0.587 142 K N 2.086 122.136 120.400 -0.583 0.000 2.380 142 K HA 0.189 4.513 4.320 0.006 0.000 0.267 142 K C 1.037 177.579 176.600 -0.097 0.000 0.990 142 K CA 0.970 57.051 56.287 -0.344 0.000 0.946 142 K CB 0.943 33.202 32.500 -0.401 0.000 0.937 142 K HN 0.492 nan 8.250 nan 0.000 0.491 143 T N -2.654 111.878 114.554 -0.038 0.000 3.057 143 T HA 0.172 4.525 4.350 0.006 0.000 0.254 143 T C 1.097 175.796 174.700 -0.002 0.000 0.965 143 T CA 0.242 62.347 62.100 0.008 0.000 0.978 143 T CB 0.174 69.070 68.868 0.046 0.000 1.169 143 T HN 0.452 nan 8.240 nan 0.000 0.489 144 G N 0.928 109.722 108.800 -0.010 0.000 3.022 144 G HA2 0.563 4.527 3.960 0.006 0.000 0.157 144 G HA3 0.563 4.527 3.960 0.006 0.000 0.157 144 G C 1.502 176.392 174.900 -0.016 0.000 1.468 144 G CA 0.072 45.168 45.100 -0.007 0.000 1.058 144 G HN 0.423 nan 8.290 nan 0.000 0.581 145 A N -0.090 122.722 122.820 -0.014 0.000 1.917 145 A HA -0.111 4.213 4.320 0.006 0.000 0.219 145 A C 2.091 179.658 177.584 -0.027 0.000 1.182 145 A CA 2.422 54.449 52.037 -0.017 0.000 0.633 145 A CB -0.797 18.196 19.000 -0.012 0.000 0.819 145 A HN 0.690 nan 8.150 nan 0.000 0.448 146 E N -0.689 119.490 120.200 -0.034 0.000 2.021 146 E HA -0.287 4.066 4.350 0.006 0.000 0.200 146 E C 2.253 178.813 176.600 -0.066 0.000 1.015 146 E CA 1.340 57.709 56.400 -0.052 0.000 0.824 146 E CB -0.408 29.250 29.700 -0.070 0.000 0.762 146 E HN 0.651 nan 8.360 nan 0.000 0.454 147 R N 1.558 122.010 120.500 -0.080 0.000 2.159 147 R HA -0.272 4.071 4.340 0.006 0.000 0.249 147 R C 2.191 178.464 176.300 -0.045 0.000 1.136 147 R CA 2.284 58.337 56.100 -0.078 0.000 0.951 147 R CB -0.094 30.173 30.300 -0.055 0.000 0.876 147 R HN 0.077 nan 8.270 nan 0.000 0.440 148 K N 0.160 120.541 120.400 -0.032 0.000 1.973 148 K HA -0.164 4.159 4.320 0.006 0.000 0.212 148 K C 2.023 178.606 176.600 -0.029 0.000 1.047 148 K CA 2.061 58.336 56.287 -0.021 0.000 0.937 148 K CB -0.270 32.220 32.500 -0.017 0.000 0.721 148 K HN 0.407 nan 8.250 nan 0.000 0.440 149 E N 0.597 120.774 120.200 -0.038 0.000 2.284 149 E HA -0.239 4.115 4.350 0.006 0.000 0.200 149 E C 1.894 178.444 176.600 -0.083 0.000 1.008 149 E CA 1.053 57.419 56.400 -0.056 0.000 0.829 149 E CB -0.179 29.493 29.700 -0.046 0.000 0.744 149 E HN 0.346 nan 8.360 nan 0.000 0.491 150 A N 1.855 124.641 122.820 -0.057 0.000 1.832 150 A HA 0.034 4.358 4.320 0.006 0.000 0.214 150 A C 2.520 180.068 177.584 -0.060 0.000 1.204 150 A CA 1.384 53.389 52.037 -0.052 0.000 0.606 150 A CB -0.858 18.126 19.000 -0.027 0.000 0.849 150 A HN 0.276 nan 8.150 nan 0.000 0.445 151 A N -0.024 122.811 122.820 0.025 0.000 1.896 151 A HA -0.323 4.000 4.320 0.006 0.000 0.220 151 A C 2.067 179.710 177.584 0.098 0.000 1.206 151 A CA 2.394 54.533 52.037 0.170 0.000 0.647 151 A CB -0.863 18.210 19.000 0.121 0.000 0.828 151 A HN 0.738 nan 8.150 nan 0.000 0.455 152 E N -0.216 119.982 120.200 -0.004 0.000 2.023 152 E HA -0.201 4.153 4.350 0.006 0.000 0.196 152 E C 2.175 178.653 176.600 -0.203 0.000 1.003 152 E CA 1.767 58.130 56.400 -0.062 0.000 0.809 152 E CB -0.235 29.425 29.700 -0.066 0.000 0.755 152 E HN 0.565 nan 8.360 nan 0.000 0.449 153 S N 0.234 115.755 115.700 -0.298 0.000 2.374 153 S HA -0.195 4.279 4.470 0.006 0.000 0.227 153 S C 2.025 176.244 174.600 -0.636 0.000 1.037 153 S CA 1.667 59.539 58.200 -0.545 0.000 1.024 153 S CB -0.686 61.992 63.200 -0.869 0.000 0.861 153 S HN 0.395 nan 8.310 nan 0.000 0.456 154 T N 3.178 117.395 114.554 -0.562 0.000 2.555 154 T HA -0.148 4.206 4.350 0.006 0.000 0.264 154 T C 1.792 175.853 174.700 -1.065 0.000 1.083 154 T CA 1.599 63.197 62.100 -0.836 0.000 1.179 154 T CB -0.767 67.606 68.868 -0.825 0.000 0.863 154 T HN 0.271 nan 8.240 nan 0.000 0.412 155 L N 1.845 122.520 121.223 -0.914 0.000 1.963 155 L HA -0.198 4.145 4.340 0.006 0.000 0.220 155 L C 2.605 179.226 176.870 -0.415 0.000 1.076 155 L CA 2.839 57.308 54.840 -0.618 0.000 0.772 155 L CB -1.783 40.232 42.059 -0.073 0.000 0.892 155 L HN 0.518 nan 8.230 nan 0.000 0.435 156 T N -1.768 112.608 114.554 -0.297 0.000 2.778 156 T HA -0.192 4.162 4.350 0.006 0.000 0.269 156 T C 1.860 176.406 174.700 -0.257 0.000 1.050 156 T CA 1.452 63.426 62.100 -0.210 0.000 1.137 156 T CB -1.153 67.606 68.868 -0.181 0.000 0.860 156 T HN 0.533 nan 8.240 nan 0.000 0.468 157 A N 0.945 123.521 122.820 -0.407 0.000 1.841 157 A HA 0.055 4.379 4.320 0.006 0.000 0.214 157 A C 2.185 179.548 177.584 -0.368 0.000 1.195 157 A CA 1.183 52.984 52.037 -0.393 0.000 0.611 157 A CB -1.189 17.506 19.000 -0.509 0.000 0.835 157 A HN 0.448 nan 8.150 nan 0.000 0.443 158 Y N 0.135 120.082 120.300 -0.589 0.000 2.097 158 Y HA -0.224 4.329 4.550 0.004 0.000 0.282 158 Y C 2.459 178.117 175.900 -0.403 0.000 1.152 158 Y CA 1.873 59.532 58.100 -0.735 0.000 1.136 158 Y CB -0.786 36.615 38.460 -1.765 0.000 0.975 158 Y HN 0.292 nan 8.280 nan 0.000 0.498 159 K N 0.381 120.692 120.400 -0.148 0.000 2.044 159 K HA -0.183 4.141 4.320 0.006 0.000 0.210 159 K C 2.262 178.911 176.600 0.081 0.000 1.049 159 K CA 1.581 57.961 56.287 0.156 0.000 0.927 159 K CB -0.804 31.790 32.500 0.157 0.000 0.713 159 K HN 0.220 nan 8.250 nan 0.000 0.443 160 A N 0.141 122.958 122.820 -0.004 0.000 1.986 160 A HA -0.138 4.186 4.320 0.006 0.000 0.220 160 A C 2.301 179.899 177.584 0.023 0.000 1.171 160 A CA 2.257 54.294 52.037 -0.000 0.000 0.640 160 A CB -0.930 18.048 19.000 -0.037 0.000 0.811 160 A HN 0.446 nan 8.150 nan 0.000 0.451 161 A N -1.195 121.641 122.820 0.027 0.000 1.874 161 A HA -0.127 4.196 4.320 0.006 0.000 0.214 161 A C 2.159 179.789 177.584 0.077 0.000 1.189 161 A CA 1.506 53.574 52.037 0.051 0.000 0.615 161 A CB -0.613 18.422 19.000 0.057 0.000 0.830 161 A HN 0.596 nan 8.150 nan 0.000 0.443 162 Q N -0.306 119.572 119.800 0.129 0.000 2.152 162 Q HA -0.279 4.065 4.340 0.006 0.000 0.206 162 Q C 1.075 177.134 176.000 0.097 0.000 0.985 162 Q CA 1.993 57.887 55.803 0.152 0.000 0.863 162 Q CB -0.224 28.673 28.738 0.265 0.000 0.904 162 Q HN 0.594 nan 8.270 nan 0.000 0.422 163 D N -0.070 120.381 120.400 0.085 0.000 2.218 163 D HA -0.131 4.513 4.640 0.006 0.000 0.204 163 D C 1.669 177.994 176.300 0.041 0.000 0.976 163 D CA 1.063 55.098 54.000 0.059 0.000 0.853 163 D CB -0.016 40.815 40.800 0.051 0.000 0.939 163 D HN 0.417 nan 8.370 nan 0.000 0.481 164 I N 0.254 120.847 120.570 0.038 0.000 2.429 164 I HA -0.039 4.135 4.170 0.006 0.000 0.247 164 I C 2.377 178.500 176.117 0.009 0.000 1.099 164 I CA 0.467 61.781 61.300 0.023 0.000 1.422 164 I CB -0.309 37.706 38.000 0.025 0.000 1.112 164 I HN -0.095 nan 8.210 nan 0.000 0.430 165 A N 1.133 123.958 122.820 0.008 0.000 1.829 165 A HA -0.227 4.097 4.320 0.006 0.000 0.216 165 A C 2.194 179.777 177.584 -0.003 0.000 1.207 165 A CA 2.599 54.627 52.037 -0.017 0.000 0.622 165 A CB -1.442 17.555 19.000 -0.004 0.000 0.846 165 A HN 0.361 nan 8.150 nan 0.000 0.447 166 T N -0.680 113.886 114.554 0.021 0.000 3.070 166 T HA -0.082 4.272 4.350 0.006 0.000 0.270 166 T C 1.374 176.084 174.700 0.017 0.000 1.175 166 T CA 1.863 63.977 62.100 0.023 0.000 1.073 166 T CB -0.510 68.378 68.868 0.035 0.000 0.840 166 T HN 0.787 nan 8.240 nan 0.000 0.576 167 T N -1.143 113.417 114.554 0.011 0.000 3.048 167 T HA 0.122 4.475 4.350 0.006 0.000 0.254 167 T C 1.182 175.885 174.700 0.005 0.000 0.942 167 T CA -0.268 61.838 62.100 0.010 0.000 0.931 167 T CB 0.458 69.335 68.868 0.015 0.000 1.220 167 T HN 0.097 nan 8.240 nan 0.000 0.503 168 E N 0.677 120.874 120.200 -0.005 0.000 2.526 168 E HA 0.403 4.757 4.350 0.006 0.000 0.208 168 E C -0.046 176.537 176.600 -0.028 0.000 0.997 168 E CA 0.044 56.438 56.400 -0.010 0.000 0.961 168 E CB 1.262 30.955 29.700 -0.010 0.000 1.030 168 E HN 0.550 nan 8.360 nan 0.000 0.483 169 L N 0.335 121.533 121.223 -0.041 0.000 2.354 169 L HA 0.607 4.950 4.340 0.006 0.000 0.264 169 L C -0.101 176.774 176.870 0.009 0.000 1.008 169 L CA -1.248 53.554 54.840 -0.063 0.000 0.819 169 L CB 1.830 43.757 42.059 -0.221 0.000 1.339 169 L HN -0.173 nan 8.230 nan 0.000 0.420 170 A N 2.490 125.351 122.820 0.069 0.000 2.440 170 A HA 0.385 4.708 4.320 0.006 0.000 0.251 170 A C -1.575 176.052 177.584 0.072 0.000 1.089 170 A CA -1.137 50.943 52.037 0.070 0.000 0.779 170 A CB -0.121 18.928 19.000 0.081 0.000 1.022 170 A HN 0.615 nan 8.150 nan 0.000 0.492 171 P HA -0.126 nan 4.420 nan 0.000 0.224 171 P C 1.002 178.315 177.300 0.021 0.000 1.142 171 P CA 1.667 64.780 63.100 0.022 0.000 0.778 171 P CB 0.212 31.911 31.700 -0.002 0.000 0.764 172 T N -2.432 112.142 114.554 0.034 0.000 3.014 172 T HA -0.004 4.349 4.350 0.006 0.000 0.250 172 T C 0.760 175.492 174.700 0.053 0.000 1.060 172 T CA -0.228 61.880 62.100 0.014 0.000 1.040 172 T CB -0.642 68.218 68.868 -0.013 0.000 0.971 172 T HN 0.087 nan 8.240 nan 0.000 0.497 173 H N 2.605 121.673 119.070 -0.003 0.000 3.094 173 H HA 0.043 4.604 4.556 0.008 0.000 0.320 173 H C -1.779 173.555 175.328 0.011 0.000 1.000 173 H CA -1.233 54.820 56.048 0.008 0.000 1.413 173 H CB 1.402 31.174 29.762 0.016 0.000 1.405 173 H HN 0.097 nan 8.280 nan 0.000 0.586 174 P HA -0.261 nan 4.420 nan 0.000 0.214 174 P C 1.919 179.351 177.300 0.219 0.000 1.172 174 P CA 1.294 64.444 63.100 0.083 0.000 0.925 174 P CB 0.241 31.929 31.700 -0.020 0.000 0.793 175 I N -0.784 120.043 120.570 0.428 0.000 2.087 175 I HA -0.274 3.899 4.170 0.006 0.000 0.240 175 I C 2.551 178.729 176.117 0.102 0.000 1.054 175 I CA 1.784 63.205 61.300 0.202 0.000 1.311 175 I CB -1.681 36.395 38.000 0.126 0.000 1.024 175 I HN 0.008 nan 8.210 nan 0.000 0.402 176 R N 0.595 121.150 120.500 0.092 0.000 2.159 176 R HA -0.225 4.118 4.340 0.006 0.000 0.252 176 R C 2.417 178.756 176.300 0.065 0.000 1.144 176 R CA 1.823 57.953 56.100 0.050 0.000 0.961 176 R CB -0.266 30.068 30.300 0.057 0.000 0.877 176 R HN 0.354 nan 8.270 nan 0.000 0.444 177 L N -1.407 119.867 121.223 0.084 0.000 2.023 177 L HA -0.010 4.333 4.340 0.006 0.000 0.205 177 L C 2.619 179.517 176.870 0.046 0.000 1.073 177 L CA 1.255 56.133 54.840 0.062 0.000 0.745 177 L CB -0.876 41.216 42.059 0.056 0.000 0.900 177 L HN 0.441 nan 8.230 nan 0.000 0.435 178 G N 0.698 109.522 108.800 0.040 0.000 2.529 178 G HA2 -0.351 3.612 3.960 0.006 0.000 0.219 178 G HA3 -0.351 3.612 3.960 0.006 0.000 0.219 178 G C 1.556 176.444 174.900 -0.020 0.000 1.177 178 G CA 1.316 46.419 45.100 0.005 0.000 0.773 178 G HN 0.229 nan 8.290 nan 0.000 0.573 179 L N 1.643 122.856 121.223 -0.017 0.000 1.971 179 L HA -0.012 4.331 4.340 0.006 0.000 0.215 179 L C 3.124 179.971 176.870 -0.038 0.000 1.072 179 L CA 2.604 57.418 54.840 -0.044 0.000 0.758 179 L CB -1.200 40.870 42.059 0.018 0.000 0.889 179 L HN 0.301 nan 8.230 nan 0.000 0.433 180 A N -0.474 122.369 122.820 0.038 0.000 1.884 180 A HA -0.294 4.029 4.320 0.006 0.000 0.219 180 A C 2.309 179.934 177.584 0.069 0.000 1.197 180 A CA 2.468 54.545 52.037 0.067 0.000 0.637 180 A CB -1.359 17.682 19.000 0.068 0.000 0.827 180 A HN 0.582 nan 8.150 nan 0.000 0.450 181 L N 0.412 121.667 121.223 0.053 0.000 1.956 181 L HA -0.256 4.087 4.340 0.006 0.000 0.216 181 L C 2.054 178.970 176.870 0.075 0.000 1.073 181 L CA 2.730 57.611 54.840 0.069 0.000 0.762 181 L CB -0.917 41.163 42.059 0.036 0.000 0.889 181 L HN 0.425 nan 8.230 nan 0.000 0.433 182 N N -0.784 117.904 118.700 -0.021 0.000 2.043 182 N HA -0.239 4.504 4.740 0.006 0.000 0.193 182 N C 1.854 177.285 175.510 -0.132 0.000 1.037 182 N CA 1.630 54.636 53.050 -0.073 0.000 0.851 182 N CB -0.831 37.567 38.487 -0.148 0.000 1.027 182 N HN 0.359 nan 8.380 nan 0.000 0.422 183 F N 2.479 122.017 119.950 -0.686 0.000 2.111 183 F HA -0.242 4.287 4.527 0.004 0.000 0.300 183 F C 2.398 178.183 175.800 -0.025 0.000 1.088 183 F CA 1.618 59.214 58.000 -0.674 0.000 1.243 183 F CB -0.984 37.711 39.000 -0.509 0.000 0.996 183 F HN 0.089 nan 8.300 nan 0.000 0.483 184 S N -1.090 114.787 115.700 0.294 0.000 2.481 184 S HA -0.053 4.421 4.470 0.006 0.000 0.231 184 S C 1.899 176.698 174.600 0.332 0.000 0.996 184 S CA 0.957 59.354 58.200 0.328 0.000 0.942 184 S CB -0.835 62.557 63.200 0.320 0.000 0.768 184 S HN 0.176 nan 8.310 nan 0.000 0.520 185 V N 0.701 120.818 119.914 0.340 0.000 3.052 185 V HA 0.105 4.229 4.120 0.006 0.000 0.254 185 V C 1.853 178.091 176.094 0.241 0.000 1.100 185 V CA 0.848 63.340 62.300 0.321 0.000 1.112 185 V CB -1.043 30.953 31.823 0.288 0.000 0.738 185 V HN 0.514 nan 8.190 nan 0.000 0.469 186 F N 0.929 120.948 119.950 0.115 0.000 2.075 186 F HA -0.153 4.378 4.527 0.007 0.000 0.297 186 F C 2.209 178.033 175.800 0.040 0.000 1.113 186 F CA 1.548 59.588 58.000 0.067 0.000 1.218 186 F CB -0.505 38.548 39.000 0.089 0.000 0.984 186 F HN 0.132 nan 8.300 nan 0.000 0.472 187 Y N -0.467 119.768 120.300 -0.108 0.000 2.034 187 Y HA -0.285 4.268 4.550 0.005 0.000 0.269 187 Y C 2.565 178.289 175.900 -0.295 0.000 1.125 187 Y CA 2.348 60.268 58.100 -0.300 0.000 1.097 187 Y CB -1.750 36.636 38.460 -0.125 0.000 0.978 187 Y HN 0.246 nan 8.280 nan 0.000 0.480 188 Y N 0.250 120.405 120.300 -0.243 0.000 2.181 188 Y HA -0.349 4.204 4.550 0.005 0.000 0.284 188 Y C 2.374 178.100 175.900 -0.290 0.000 1.179 188 Y CA 2.169 59.989 58.100 -0.468 0.000 1.179 188 Y CB -0.041 37.750 38.460 -1.115 0.000 0.973 188 Y HN 0.280 nan 8.280 nan 0.000 0.519 189 E N -1.128 119.153 120.200 0.136 0.000 2.244 189 E HA -0.012 4.341 4.350 0.006 0.000 0.196 189 E C 1.765 178.368 176.600 0.004 0.000 0.939 189 E CA 0.479 56.972 56.400 0.156 0.000 0.884 189 E CB 0.166 29.982 29.700 0.192 0.000 0.850 189 E HN 0.324 nan 8.360 nan 0.000 0.481 190 I N 0.786 121.279 120.570 -0.129 0.000 2.405 190 I HA -0.104 4.070 4.170 0.006 0.000 0.236 190 I C 2.135 178.089 176.117 -0.271 0.000 1.071 190 I CA 1.025 62.203 61.300 -0.203 0.000 1.398 190 I CB -1.063 36.762 38.000 -0.292 0.000 1.162 190 I HN 0.184 nan 8.210 nan 0.000 0.432 191 L N 0.504 121.446 121.223 -0.469 0.000 2.465 191 L HA -0.033 4.311 4.340 0.006 0.000 0.224 191 L C 0.739 177.493 176.870 -0.193 0.000 1.145 191 L CA 0.440 55.096 54.840 -0.306 0.000 0.834 191 L CB -0.700 41.170 42.059 -0.314 0.000 0.944 191 L HN 0.529 nan 8.230 nan 0.000 0.451 192 N N 1.246 119.822 118.700 -0.206 0.000 2.740 192 N HA -0.161 4.582 4.740 0.006 0.000 0.248 192 N C -0.298 175.054 175.510 -0.263 0.000 1.062 192 N CA 0.640 53.559 53.050 -0.220 0.000 0.704 192 N CB -0.445 37.954 38.487 -0.147 0.000 0.968 192 N HN 0.432 nan 8.380 nan 0.000 0.547 193 S N -0.780 114.755 115.700 -0.276 0.000 2.399 193 S HA 0.390 4.864 4.470 0.006 0.000 0.215 193 S C -1.275 173.119 174.600 -0.344 0.000 1.456 193 S CA -1.056 56.988 58.200 -0.260 0.000 1.199 193 S CB 2.088 65.195 63.200 -0.156 0.000 1.063 193 S HN 0.023 nan 8.310 nan 0.000 0.476 194 P HA -0.219 nan 4.420 nan 0.000 0.216 194 P C 1.120 178.254 177.300 -0.278 0.000 1.153 194 P CA 1.311 64.104 63.100 -0.512 0.000 0.858 194 P CB 0.122 31.540 31.700 -0.469 0.000 0.789 195 D N 0.022 120.288 120.400 -0.223 0.000 2.120 195 D HA -0.206 4.438 4.640 0.006 0.000 0.191 195 D C 2.210 178.385 176.300 -0.208 0.000 0.994 195 D CA 1.265 55.165 54.000 -0.167 0.000 0.838 195 D CB -0.482 40.231 40.800 -0.145 0.000 0.976 195 D HN -0.024 nan 8.370 nan 0.000 0.447 196 R N 0.140 120.462 120.500 -0.296 0.000 2.139 196 R HA -0.174 4.170 4.340 0.006 0.000 0.243 196 R C 2.217 178.218 176.300 -0.500 0.000 1.145 196 R CA 1.501 57.330 56.100 -0.452 0.000 0.976 196 R CB -0.243 29.649 30.300 -0.681 0.000 0.866 196 R HN 0.201 nan 8.270 nan 0.000 0.449 197 A N 0.477 123.067 122.820 -0.384 0.000 1.834 197 A HA -0.227 4.097 4.320 0.006 0.000 0.216 197 A C 2.460 180.006 177.584 -0.063 0.000 1.203 197 A CA 1.663 53.576 52.037 -0.208 0.000 0.621 197 A CB -1.265 17.568 19.000 -0.278 0.000 0.841 197 A HN 0.589 nan 8.150 nan 0.000 0.446 198 C N -0.196 119.101 119.300 -0.004 0.000 2.369 198 C HA -0.212 4.251 4.460 0.006 0.000 0.273 198 C C 2.725 177.749 174.990 0.056 0.000 1.172 198 C CA 1.451 60.545 59.018 0.127 0.000 1.791 198 C CB -1.752 26.051 27.740 0.105 0.000 2.086 198 C HN 0.679 nan 8.230 nan 0.000 0.459 199 N N 0.620 119.302 118.700 -0.029 0.000 2.043 199 N HA -0.109 4.635 4.740 0.006 0.000 0.193 199 N C 1.643 177.134 175.510 -0.032 0.000 1.037 199 N CA 1.090 54.116 53.050 -0.040 0.000 0.851 199 N CB -0.802 37.633 38.487 -0.088 0.000 1.027 199 N HN 0.539 nan 8.380 nan 0.000 0.422 200 L N 0.682 121.855 121.223 -0.083 0.000 2.012 200 L HA -0.222 4.122 4.340 0.006 0.000 0.210 200 L C 2.166 179.054 176.870 0.029 0.000 1.073 200 L CA 1.427 56.223 54.840 -0.073 0.000 0.748 200 L CB -0.404 41.557 42.059 -0.162 0.000 0.891 200 L HN 0.140 nan 8.230 nan 0.000 0.431 201 A N 0.084 122.961 122.820 0.096 0.000 1.834 201 A HA -0.329 3.995 4.320 0.006 0.000 0.216 201 A C 2.326 179.990 177.584 0.134 0.000 1.203 201 A CA 2.304 54.435 52.037 0.156 0.000 0.621 201 A CB -0.789 18.366 19.000 0.259 0.000 0.841 201 A HN 0.423 nan 8.150 nan 0.000 0.446 202 K N -1.170 119.292 120.400 0.104 0.000 2.020 202 K HA -0.302 4.022 4.320 0.006 0.000 0.212 202 K C 2.363 179.053 176.600 0.150 0.000 1.050 202 K CA 2.088 58.443 56.287 0.114 0.000 0.929 202 K CB -0.251 32.287 32.500 0.062 0.000 0.714 202 K HN 0.422 nan 8.250 nan 0.000 0.443 203 Q N 0.549 120.400 119.800 0.084 0.000 2.029 203 Q HA -0.207 4.136 4.340 0.006 0.000 0.209 203 Q C 1.829 177.875 176.000 0.077 0.000 0.999 203 Q CA 2.586 58.425 55.803 0.061 0.000 0.857 203 Q CB -0.726 28.023 28.738 0.018 0.000 0.926 203 Q HN 0.438 nan 8.270 nan 0.000 0.415 204 A N -0.551 122.319 122.820 0.083 0.000 1.908 204 A HA -0.178 4.146 4.320 0.006 0.000 0.218 204 A C 2.077 179.723 177.584 0.103 0.000 1.181 204 A CA 1.594 53.679 52.037 0.081 0.000 0.627 204 A CB -1.097 17.954 19.000 0.084 0.000 0.818 204 A HN 0.589 nan 8.150 nan 0.000 0.445 205 F N 1.186 121.143 119.950 0.011 0.000 2.075 205 F HA -0.187 4.344 4.527 0.006 0.000 0.297 205 F C 1.871 177.674 175.800 0.005 0.000 1.113 205 F CA 2.147 60.151 58.000 0.006 0.000 1.218 205 F CB -0.258 38.744 39.000 0.002 0.000 0.984 205 F HN 0.235 nan 8.300 nan 0.000 0.472 206 D N 0.644 121.127 120.400 0.137 0.000 2.108 206 D HA -0.255 4.388 4.640 0.006 0.000 0.190 206 D C 2.148 178.398 176.300 -0.085 0.000 0.995 206 D CA 2.015 56.028 54.000 0.022 0.000 0.834 206 D CB -0.955 39.905 40.800 0.100 0.000 0.967 206 D HN 0.642 nan 8.370 nan 0.000 0.446 207 E N 0.742 120.922 120.200 -0.034 0.000 2.396 207 E HA -0.106 4.247 4.350 0.006 0.000 0.200 207 E C 1.744 178.301 176.600 -0.071 0.000 1.023 207 E CA 1.013 57.390 56.400 -0.038 0.000 0.857 207 E CB -0.110 29.585 29.700 -0.009 0.000 0.775 207 E HN 0.225 nan 8.360 nan 0.000 0.525 208 A N 1.646 124.388 122.820 -0.130 0.000 1.898 208 A HA -0.030 4.294 4.320 0.006 0.000 0.214 208 A C 2.184 179.647 177.584 -0.202 0.000 1.183 208 A CA 0.652 52.592 52.037 -0.160 0.000 0.622 208 A CB -0.158 18.717 19.000 -0.210 0.000 0.824 208 A HN 0.159 nan 8.150 nan 0.000 0.444 209 I N 0.332 120.723 120.570 -0.298 0.000 2.090 209 I HA -0.204 3.970 4.170 0.006 0.000 0.236 209 I C 2.842 178.884 176.117 -0.124 0.000 1.064 209 I CA 1.428 62.582 61.300 -0.243 0.000 1.324 209 I CB -1.745 36.090 38.000 -0.275 0.000 1.044 209 I HN 0.340 nan 8.210 nan 0.000 0.399 210 A N -0.202 122.563 122.820 -0.093 0.000 2.332 210 A HA -0.256 4.068 4.320 0.006 0.000 0.219 210 A C 1.834 179.392 177.584 -0.043 0.000 1.204 210 A CA 2.199 54.206 52.037 -0.051 0.000 0.684 210 A CB -0.880 18.100 19.000 -0.034 0.000 0.793 210 A HN 0.698 nan 8.150 nan 0.000 0.503 211 E N -1.648 118.518 120.200 -0.056 0.000 2.858 211 E HA 0.229 4.582 4.350 0.006 0.000 0.195 211 E C 0.937 177.509 176.600 -0.047 0.000 0.952 211 E CA -0.162 56.213 56.400 -0.041 0.000 1.294 211 E CB -0.169 29.513 29.700 -0.030 0.000 1.048 211 E HN 0.440 nan 8.360 nan 0.000 0.485 212 L N 1.062 122.248 121.223 -0.063 0.000 2.187 212 L HA -0.099 4.245 4.340 0.006 0.000 0.213 212 L C -0.048 176.797 176.870 -0.041 0.000 1.100 212 L CA 1.275 56.077 54.840 -0.064 0.000 0.765 212 L CB -0.383 41.629 42.059 -0.078 0.000 0.904 212 L HN 0.247 nan 8.230 nan 0.000 0.437 221 K N -0.685 119.705 120.400 -0.018 0.000 7.539 221 K HA -0.202 4.121 4.320 0.006 0.000 0.483 221 K C 0.965 177.559 176.600 -0.010 0.000 0.357 221 K CA 2.555 58.835 56.287 -0.011 0.000 1.966 221 K CB -1.893 30.601 32.500 -0.010 0.000 0.628 221 K HN 0.916 nan 8.250 nan 0.000 0.851 222 D N 0.317 120.708 120.400 -0.016 0.000 2.103 222 D HA 0.060 4.704 4.640 0.006 0.000 0.199 222 D C 1.843 178.136 176.300 -0.011 0.000 0.978 222 D CA 1.766 55.759 54.000 -0.012 0.000 0.829 222 D CB -0.214 40.574 40.800 -0.020 0.000 0.981 222 D HN 0.358 nan 8.370 nan 0.000 0.464 223 S N 0.203 115.890 115.700 -0.023 0.000 2.338 223 S HA -0.139 4.334 4.470 0.006 0.000 0.218 223 S C 2.228 176.824 174.600 -0.007 0.000 1.032 223 S CA 1.926 60.117 58.200 -0.016 0.000 0.999 223 S CB -0.786 62.395 63.200 -0.032 0.000 0.905 223 S HN 0.483 nan 8.310 nan 0.000 0.439 224 T N 2.236 116.782 114.554 -0.013 0.000 2.685 224 T HA -0.117 4.237 4.350 0.006 0.000 0.268 224 T C 1.675 176.382 174.700 0.012 0.000 1.034 224 T CA 1.180 63.277 62.100 -0.004 0.000 1.149 224 T CB -0.662 68.202 68.868 -0.007 0.000 0.860 224 T HN 0.253 nan 8.240 nan 0.000 0.449 225 L N 0.524 121.752 121.223 0.007 0.000 2.291 225 L HA 0.157 4.501 4.340 0.006 0.000 0.214 225 L C 2.116 178.995 176.870 0.014 0.000 1.120 225 L CA 1.392 56.238 54.840 0.009 0.000 0.799 225 L CB -0.631 41.430 42.059 0.004 0.000 0.925 225 L HN 0.388 nan 8.230 nan 0.000 0.446 226 I N -0.608 119.974 120.570 0.020 0.000 2.400 226 I HA -0.244 3.930 4.170 0.006 0.000 0.248 226 I C 2.612 178.763 176.117 0.057 0.000 1.109 226 I CA 0.744 62.061 61.300 0.028 0.000 1.425 226 I CB -0.223 37.794 38.000 0.028 0.000 1.094 226 I HN 0.142 nan 8.210 nan 0.000 0.425 227 M N 0.251 119.898 119.600 0.077 0.000 2.202 227 M HA -0.252 4.231 4.480 0.006 0.000 0.262 227 M C 2.218 178.649 176.300 0.219 0.000 1.063 227 M CA 1.833 57.239 55.300 0.177 0.000 1.097 227 M CB -0.664 31.988 32.600 0.087 0.000 1.382 227 M HN 0.290 nan 8.290 nan 0.000 0.413 228 Q N 0.243 120.107 119.800 0.107 0.000 2.079 228 Q HA -0.121 4.223 4.340 0.006 0.000 0.200 228 Q C 2.059 178.051 176.000 -0.014 0.000 0.974 228 Q CA 0.993 56.828 55.803 0.053 0.000 0.840 228 Q CB -0.124 28.628 28.738 0.024 0.000 0.898 228 Q HN 0.344 nan 8.270 nan 0.000 0.430 229 L N 0.391 121.603 121.223 -0.019 0.000 2.131 229 L HA -0.160 4.184 4.340 0.006 0.000 0.210 229 L C 2.024 178.819 176.870 -0.125 0.000 1.092 229 L CA 1.503 56.299 54.840 -0.072 0.000 0.759 229 L CB -0.699 41.331 42.059 -0.048 0.000 0.903 229 L HN 0.235 nan 8.230 nan 0.000 0.435 230 L N -1.437 119.751 121.223 -0.058 0.000 1.994 230 L HA -0.230 4.114 4.340 0.006 0.000 0.208 230 L C 2.737 179.469 176.870 -0.230 0.000 1.071 230 L CA 0.987 55.775 54.840 -0.086 0.000 0.745 230 L CB -0.481 41.632 42.059 0.090 0.000 0.892 230 L HN 0.182 nan 8.230 nan 0.000 0.431 231 R N 0.702 121.047 120.500 -0.259 0.000 2.091 231 R HA -0.178 4.166 4.340 0.006 0.000 0.238 231 R C 1.746 177.869 176.300 -0.295 0.000 1.136 231 R CA 1.767 57.646 56.100 -0.369 0.000 0.959 231 R CB -0.782 29.309 30.300 -0.348 0.000 0.856 231 R HN 0.319 nan 8.270 nan 0.000 0.437 232 D N -0.205 120.042 120.400 -0.255 0.000 2.144 232 D HA -0.116 4.528 4.640 0.006 0.000 0.199 232 D C 1.452 177.497 176.300 -0.426 0.000 0.984 232 D CA 1.053 54.893 54.000 -0.267 0.000 0.834 232 D CB -0.353 40.322 40.800 -0.208 0.000 0.955 232 D HN 0.209 nan 8.370 nan 0.000 0.465 233 N N 0.209 118.549 118.700 -0.599 0.000 2.084 233 N HA -0.092 4.652 4.740 0.006 0.000 0.190 233 N C 1.728 176.545 175.510 -1.155 0.000 1.030 233 N CA 0.468 52.788 53.050 -1.216 0.000 0.849 233 N CB -0.292 37.297 38.487 -1.497 0.000 1.012 233 N HN 0.117 nan 8.380 nan 0.000 0.423 234 L N 0.883 121.783 121.223 -0.539 0.000 1.925 234 L HA -0.155 4.189 4.340 0.006 0.000 0.215 234 L C 2.651 179.445 176.870 -0.127 0.000 1.082 234 L CA 2.273 57.023 54.840 -0.151 0.000 0.764 234 L CB -2.206 39.784 42.059 -0.116 0.000 0.887 234 L HN 0.328 nan 8.230 nan 0.000 0.432 235 T N -0.727 113.732 114.554 -0.158 0.000 2.774 235 T HA -0.292 4.062 4.350 0.006 0.000 0.264 235 T C 1.863 176.508 174.700 -0.092 0.000 1.037 235 T CA 2.219 64.254 62.100 -0.108 0.000 1.152 235 T CB -0.565 68.228 68.868 -0.125 0.000 0.842 235 T HN 0.190 nan 8.240 nan 0.000 0.483 236 L N -0.900 120.212 121.223 -0.186 0.000 2.095 236 L HA 0.285 4.628 4.340 0.006 0.000 0.204 236 L C 2.185 179.056 176.870 0.003 0.000 1.080 236 L CA 1.229 55.972 54.840 -0.162 0.000 0.759 236 L CB -1.054 40.809 42.059 -0.327 0.000 0.914 236 L HN 0.342 nan 8.230 nan 0.000 0.439 237 W N -0.153 121.123 121.300 -0.040 0.000 2.595 237 W HA 0.072 4.735 4.660 0.005 0.000 0.257 237 W C 1.854 178.443 176.519 0.117 0.000 1.267 237 W CA 1.053 58.452 57.345 0.090 0.000 1.300 237 W CB -1.444 28.096 29.460 0.133 0.000 1.120 237 W HN 0.187 nan 8.180 nan 0.000 0.618 238 T N -1.102 113.594 114.554 0.235 0.000 3.144 238 T HA 0.039 4.392 4.350 0.006 0.000 0.249 238 T C 1.534 176.290 174.700 0.094 0.000 1.089 238 T CA 0.640 62.825 62.100 0.141 0.000 0.989 238 T CB 0.213 69.127 68.868 0.077 0.000 0.992 238 T HN -0.080 nan 8.240 nan 0.000 0.540 239 S N -0.056 115.705 115.700 0.102 0.000 2.619 239 S HA 0.120 4.594 4.470 0.006 0.000 0.238 239 S C 0.391 175.037 174.600 0.078 0.000 1.068 239 S CA -0.437 57.802 58.200 0.066 0.000 0.926 239 S CB 0.456 63.677 63.200 0.035 0.000 0.864 239 S HN 0.422 nan 8.310 nan 0.000 0.493 240 D N 0.000 120.472 120.400 0.120 0.000 6.856 240 D HA 0.000 4.644 4.640 0.006 0.000 0.175 240 D CA 0.000 54.071 54.000 0.118 0.000 0.868 240 D CB 0.000 40.880 40.800 0.133 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683