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 3mco_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMVQYIIGIG TNSGFTIENI HLAITALESQ QNIRIIRKAS LYSSKAVXXX DATA SEQUENCE XXXXXXXIRF LNTAVKISSS LKPDELLVLL KDIELKIXXX XXXXXXXXRV DATA SEQUENCE IDLDILAAED LILETDKLTI PHKELINRSF ALAPLLELSK GWHHPKYVEW DATA SEQUENCE DLNIRLKELG EIVKLKQTLA NTIRMGIVNL SNQSFSDGNF DDNQRKLNLD DATA SEQUENCE ELIQSGAEII DIGAESTKPD AKPISIEEEF NKLNEFLEYF KSQLANLIYK DATA SEQUENCE PLVSIDTRKL EVMQKILAKH HDIIWMINDV ECNNIEQKAQ LIAKYNKKYV DATA SEQUENCE IIHNXXXXXX XXXXXXXNAI DNVCDYIEQK KQILLKHGIA QQNIYFDIGF DATA SEQUENCE GFGKKSDTAR YLLENIIEIK RRLELKALVG HSRKPSVLGL TKXXXLATLD DATA SEQUENCE RATRELSRKL EKLDIDIIRV HKI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.345 175.328 0.028 0.000 0.993 0 H CA 0.000 56.061 56.048 0.022 0.000 1.023 0 H CB 0.000 29.777 29.762 0.025 0.000 1.292 1 M N 2.586 122.151 119.600 -0.058 0.000 2.211 1 M HA 0.379 4.861 4.480 0.002 0.000 0.356 1 M C -0.254 176.010 176.300 -0.059 0.000 1.216 1 M CA -0.587 54.639 55.300 -0.123 0.000 1.134 1 M CB 1.719 34.267 32.600 -0.087 0.000 1.564 1 M HN 0.125 nan 8.290 nan 0.000 0.463 2 V N 3.657 123.534 119.914 -0.062 0.000 2.495 2 V HA 0.290 4.411 4.120 0.002 0.000 0.298 2 V C -0.044 175.945 176.094 -0.175 0.000 1.031 2 V CA -0.879 61.319 62.300 -0.170 0.000 0.871 2 V CB 1.865 33.489 31.823 -0.331 0.000 0.988 2 V HN 0.711 nan 8.190 nan 0.000 0.432 3 Q N 4.090 123.774 119.800 -0.193 0.000 2.423 3 Q HA 0.360 4.701 4.340 0.002 0.000 0.235 3 Q C -1.354 174.531 176.000 -0.192 0.000 1.100 3 Q CA -0.107 55.627 55.803 -0.115 0.000 0.908 3 Q CB 0.508 29.208 28.738 -0.064 0.000 1.312 3 Q HN 0.664 nan 8.270 nan 0.000 0.497 4 Y N 1.531 121.803 120.300 -0.046 0.000 2.299 4 Y HA 0.310 4.861 4.550 0.002 0.000 0.326 4 Y C 0.558 176.404 175.900 -0.090 0.000 1.164 4 Y CA -0.636 57.425 58.100 -0.064 0.000 1.234 4 Y CB 1.056 39.487 38.460 -0.049 0.000 1.219 4 Y HN 0.409 nan 8.280 nan 0.000 0.497 5 I N 5.091 125.670 120.570 0.015 0.000 2.339 5 I HA 0.221 4.392 4.170 0.002 0.000 0.290 5 I C -0.825 175.270 176.117 -0.037 0.000 0.994 5 I CA -0.583 60.679 61.300 -0.062 0.000 1.191 5 I CB 0.928 38.805 38.000 -0.205 0.000 1.343 5 I HN 0.397 nan 8.210 nan 0.000 0.458 6 I N 5.625 126.180 120.570 -0.025 0.000 2.339 6 I HA 0.329 4.500 4.170 0.002 0.000 0.290 6 I C 0.807 176.903 176.117 -0.034 0.000 0.994 6 I CA -0.280 61.005 61.300 -0.025 0.000 1.191 6 I CB 1.142 39.130 38.000 -0.021 0.000 1.343 6 I HN 0.514 nan 8.210 nan 0.000 0.458 7 G N 7.092 115.867 108.800 -0.041 0.000 2.395 7 G HA2 0.660 4.621 3.960 0.002 0.000 0.283 7 G HA3 0.660 4.621 3.960 0.002 0.000 0.283 7 G C -0.476 174.419 174.900 -0.009 0.000 1.178 7 G CA -0.352 44.728 45.100 -0.034 0.000 0.837 7 G HN 0.529 nan 8.290 nan 0.000 0.518 8 I N 1.368 121.946 120.570 0.013 0.000 2.499 8 I HA 0.553 4.724 4.170 0.002 0.000 0.288 8 I C 0.355 176.505 176.117 0.054 0.000 1.048 8 I CA -0.700 60.617 61.300 0.028 0.000 1.062 8 I CB 2.500 40.512 38.000 0.021 0.000 1.238 8 I HN 0.616 nan 8.210 nan 0.000 0.426 9 G N 2.561 111.405 108.800 0.074 0.000 2.591 9 G HA2 0.679 4.640 3.960 0.002 0.000 0.306 9 G HA3 0.679 4.640 3.960 0.002 0.000 0.306 9 G C -1.343 173.681 174.900 0.206 0.000 1.334 9 G CA -0.490 44.707 45.100 0.160 0.000 0.981 9 G HN 0.461 nan 8.290 nan 0.000 0.491 10 T N -1.038 113.625 114.554 0.182 0.000 2.982 10 T HA 0.499 4.850 4.350 0.002 0.000 0.321 10 T C -0.346 174.097 174.700 -0.428 0.000 1.229 10 T CA -0.551 61.510 62.100 -0.064 0.000 1.044 10 T CB 1.055 69.901 68.868 -0.037 0.000 1.184 10 T HN 0.859 nan 8.240 nan 0.000 0.477 11 N N 1.491 119.784 118.700 -0.680 0.000 2.475 11 N HA 0.341 5.082 4.740 0.002 0.000 0.272 11 N C -0.624 174.619 175.510 -0.444 0.000 1.482 11 N CA -0.701 51.869 53.050 -0.799 0.000 0.863 11 N CB 0.801 38.368 38.487 -1.533 0.000 1.400 11 N HN 0.560 nan 8.380 nan 0.000 0.489 12 S N -1.342 114.180 115.700 -0.297 0.000 2.547 12 S HA 0.787 5.258 4.470 0.002 0.000 0.270 12 S C 0.362 174.851 174.600 -0.186 0.000 1.150 12 S CA -0.041 58.025 58.200 -0.224 0.000 0.850 12 S CB 1.657 64.742 63.200 -0.192 0.000 1.118 12 S HN 0.694 nan 8.310 nan 0.000 0.461 13 G N 1.604 110.272 108.800 -0.221 0.000 2.498 13 G HA2 -0.173 3.788 3.960 0.002 0.000 0.245 13 G HA3 -0.173 3.788 3.960 0.002 0.000 0.245 13 G C -0.480 174.263 174.900 -0.262 0.000 1.204 13 G CA -0.141 44.763 45.100 -0.326 0.000 0.933 13 G HN 1.248 nan 8.290 nan 0.000 0.574 14 F N 2.825 122.775 119.950 -0.000 0.000 2.499 14 F HA 0.328 4.857 4.527 0.002 0.000 0.353 14 F C 2.304 178.078 175.800 -0.043 0.000 1.196 14 F CA 0.119 58.105 58.000 -0.024 0.000 1.244 14 F CB 0.706 39.724 39.000 0.030 0.000 1.577 14 F HN 0.727 nan 8.300 nan 0.000 0.614 15 T N -0.637 113.958 114.554 0.068 0.000 2.699 15 T HA -0.306 4.045 4.350 0.002 0.000 0.268 15 T C 1.835 176.587 174.700 0.085 0.000 1.036 15 T CA 1.512 63.624 62.100 0.020 0.000 1.147 15 T CB -0.275 68.560 68.868 -0.055 0.000 0.862 15 T HN 0.632 nan 8.240 nan 0.000 0.446 16 I N 0.829 121.476 120.570 0.129 0.000 2.617 16 I HA 0.018 4.189 4.170 0.002 0.000 0.256 16 I C 2.692 178.923 176.117 0.189 0.000 1.167 16 I CA 1.315 62.717 61.300 0.171 0.000 1.469 16 I CB -0.247 37.901 38.000 0.246 0.000 1.098 16 I HN 0.421 nan 8.210 nan 0.000 0.436 17 E N 0.964 121.248 120.200 0.140 0.000 2.072 17 E HA -0.255 4.096 4.350 0.002 0.000 0.191 17 E C 1.657 178.374 176.600 0.195 0.000 0.985 17 E CA 1.399 57.898 56.400 0.165 0.000 0.801 17 E CB -0.017 29.773 29.700 0.149 0.000 0.750 17 E HN 0.515 nan 8.360 nan 0.000 0.452 18 N N 1.150 119.945 118.700 0.158 0.000 2.104 18 N HA -0.164 4.577 4.740 0.002 0.000 0.190 18 N C 1.957 177.525 175.510 0.097 0.000 1.024 18 N CA 1.267 54.387 53.050 0.117 0.000 0.853 18 N CB -0.268 38.262 38.487 0.073 0.000 1.008 18 N HN 0.313 nan 8.380 nan 0.000 0.424 19 I N 0.983 121.600 120.570 0.077 0.000 2.179 19 I HA -0.227 3.944 4.170 0.002 0.000 0.242 19 I C 2.144 178.266 176.117 0.008 0.000 1.088 19 I CA 1.281 62.593 61.300 0.020 0.000 1.357 19 I CB -1.241 36.738 38.000 -0.035 0.000 1.051 19 I HN 0.246 nan 8.210 nan 0.000 0.409 20 H N 0.972 120.072 119.070 0.051 0.000 2.353 20 H HA -0.071 4.486 4.556 0.002 0.000 0.300 20 H C 2.490 177.851 175.328 0.056 0.000 1.090 20 H CA 1.332 57.410 56.048 0.049 0.000 1.327 20 H CB -0.059 29.734 29.762 0.051 0.000 1.383 20 H HN 0.300 nan 8.280 nan 0.000 0.508 21 L N -0.027 121.314 121.223 0.197 0.000 2.083 21 L HA -0.151 4.190 4.340 0.002 0.000 0.209 21 L C 2.913 179.839 176.870 0.093 0.000 1.083 21 L CA 0.846 55.768 54.840 0.136 0.000 0.752 21 L CB -0.454 41.683 42.059 0.130 0.000 0.899 21 L HN 0.206 nan 8.230 nan 0.000 0.433 22 A N 0.664 123.528 122.820 0.074 0.000 1.845 22 A HA -0.196 4.125 4.320 0.002 0.000 0.215 22 A C 2.200 179.807 177.584 0.038 0.000 1.195 22 A CA 1.575 53.639 52.037 0.046 0.000 0.616 22 A CB -0.743 18.277 19.000 0.033 0.000 0.832 22 A HN 0.288 nan 8.150 nan 0.000 0.443 23 I N -0.217 120.372 120.570 0.032 0.000 2.145 23 I HA -0.326 3.845 4.170 0.002 0.000 0.244 23 I C 2.674 178.821 176.117 0.049 0.000 1.075 23 I CA 2.021 63.339 61.300 0.029 0.000 1.332 23 I CB -0.748 37.258 38.000 0.011 0.000 1.033 23 I HN 0.309 nan 8.210 nan 0.000 0.410 24 T N 0.643 115.243 114.554 0.078 0.000 2.652 24 T HA -0.215 4.136 4.350 0.002 0.000 0.267 24 T C 2.051 176.782 174.700 0.051 0.000 1.039 24 T CA 1.573 63.717 62.100 0.074 0.000 1.153 24 T CB -0.471 68.451 68.868 0.091 0.000 0.863 24 T HN 0.520 nan 8.240 nan 0.000 0.428 25 A N 0.836 123.685 122.820 0.049 0.000 1.986 25 A HA -0.068 4.253 4.320 0.002 0.000 0.220 25 A C 2.305 179.902 177.584 0.022 0.000 1.171 25 A CA 1.375 53.433 52.037 0.035 0.000 0.640 25 A CB -0.820 18.201 19.000 0.034 0.000 0.811 25 A HN 0.492 nan 8.150 nan 0.000 0.451 26 L N -1.671 119.564 121.223 0.019 0.000 2.127 26 L HA -0.092 4.249 4.340 0.002 0.000 0.203 26 L C 2.602 179.479 176.870 0.011 0.000 1.080 26 L CA 1.375 56.219 54.840 0.007 0.000 0.768 26 L CB -0.391 41.668 42.059 0.000 0.000 0.924 26 L HN 0.524 nan 8.230 nan 0.000 0.444 27 E N 0.075 120.287 120.200 0.020 0.000 2.130 27 E HA -0.268 4.083 4.350 0.002 0.000 0.196 27 E C 2.148 178.761 176.600 0.021 0.000 0.998 27 E CA 1.569 57.983 56.400 0.023 0.000 0.806 27 E CB 0.070 29.790 29.700 0.033 0.000 0.738 27 E HN 0.469 nan 8.360 nan 0.000 0.459 28 S N 0.166 115.880 115.700 0.023 0.000 2.469 28 S HA -0.106 4.365 4.470 0.002 0.000 0.238 28 S C 0.749 175.359 174.600 0.015 0.000 0.998 28 S CA 0.200 58.412 58.200 0.021 0.000 0.957 28 S CB -0.012 63.202 63.200 0.023 0.000 0.764 28 S HN 0.090 nan 8.310 nan 0.000 0.514 29 Q N 1.557 121.364 119.800 0.011 0.000 2.313 29 Q HA 0.241 4.582 4.340 0.002 0.000 0.266 29 Q C 0.804 176.810 176.000 0.009 0.000 0.989 29 Q CA -0.022 55.785 55.803 0.007 0.000 0.890 29 Q CB 0.613 29.349 28.738 -0.002 0.000 1.200 29 Q HN 0.497 nan 8.270 nan 0.000 0.396 30 Q N 1.508 121.315 119.800 0.011 0.000 2.378 30 Q HA -0.076 4.265 4.340 0.002 0.000 0.205 30 Q C 0.396 176.406 176.000 0.016 0.000 0.954 30 Q CA 0.665 56.478 55.803 0.016 0.000 0.901 30 Q CB 0.239 28.988 28.738 0.018 0.000 0.981 30 Q HN 0.613 nan 8.270 nan 0.000 0.483 31 N N -0.160 118.546 118.700 0.009 0.000 2.251 31 N HA 0.151 4.892 4.740 0.002 0.000 0.217 31 N C -0.049 175.455 175.510 -0.010 0.000 1.124 31 N CA 0.050 53.101 53.050 0.002 0.000 0.843 31 N CB 0.436 38.925 38.487 0.002 0.000 1.024 31 N HN 0.083 nan 8.380 nan 0.000 0.501 32 I N 0.119 120.687 120.570 -0.003 0.000 2.545 32 I HA 0.348 4.519 4.170 0.002 0.000 0.292 32 I C -0.424 175.697 176.117 0.007 0.000 1.040 32 I CA -0.894 60.405 61.300 -0.002 0.000 1.068 32 I CB 2.544 40.539 38.000 -0.008 0.000 1.251 32 I HN -0.060 nan 8.210 nan 0.000 0.424 33 R N 6.843 127.349 120.500 0.011 0.000 2.480 33 R HA 0.534 4.875 4.340 0.002 0.000 0.306 33 R C -1.203 175.108 176.300 0.018 0.000 0.958 33 R CA -0.687 55.422 56.100 0.015 0.000 0.861 33 R CB 1.605 31.913 30.300 0.014 0.000 1.171 33 R HN 0.579 nan 8.270 nan 0.000 0.445 34 I N 7.535 128.116 120.570 0.018 0.000 2.278 34 I HA 0.050 4.221 4.170 0.002 0.000 0.296 34 I C 1.441 177.568 176.117 0.017 0.000 1.121 34 I CA 0.025 61.335 61.300 0.017 0.000 1.267 34 I CB 0.908 38.919 38.000 0.018 0.000 1.447 34 I HN 0.721 nan 8.210 nan 0.000 0.509 35 I N 4.912 125.491 120.570 0.015 0.000 2.353 35 I HA -0.065 4.106 4.170 0.002 0.000 0.248 35 I C 1.208 177.332 176.117 0.012 0.000 1.119 35 I CA 0.954 62.262 61.300 0.014 0.000 1.417 35 I CB -0.130 37.877 38.000 0.012 0.000 1.078 35 I HN 0.586 nan 8.210 nan 0.000 0.421 36 R N 0.721 121.227 120.500 0.009 0.000 2.833 36 R HA 0.258 4.599 4.340 0.002 0.000 0.259 36 R C -1.769 174.533 176.300 0.003 0.000 1.047 36 R CA -0.700 55.404 56.100 0.007 0.000 0.916 36 R CB 1.377 31.682 30.300 0.008 0.000 1.259 36 R HN -0.076 nan 8.270 nan 0.000 0.482 37 K N 1.811 122.212 120.400 0.003 0.000 2.164 37 K HA 0.642 4.963 4.320 0.002 0.000 0.258 37 K C -0.300 176.304 176.600 0.006 0.000 0.951 37 K CA -0.675 55.611 56.287 -0.002 0.000 0.844 37 K CB 2.034 34.525 32.500 -0.015 0.000 1.099 37 K HN 0.591 nan 8.250 nan 0.000 0.435 38 A N 1.731 124.564 122.820 0.022 0.000 2.259 38 A HA 0.387 4.708 4.320 0.002 0.000 0.278 38 A C 0.043 177.650 177.584 0.038 0.000 1.107 38 A CA -0.471 51.604 52.037 0.062 0.000 0.828 38 A CB 0.368 19.443 19.000 0.125 0.000 1.111 38 A HN 0.700 nan 8.150 nan 0.000 0.498 39 S N -1.165 114.550 115.700 0.025 0.000 2.617 39 S HA 0.331 4.802 4.470 0.002 0.000 0.255 39 S C 0.107 174.592 174.600 -0.192 0.000 1.318 39 S CA -0.182 57.931 58.200 -0.144 0.000 0.978 39 S CB 0.016 63.033 63.200 -0.305 0.000 0.961 39 S HN 0.458 nan 8.310 nan 0.000 0.582 40 L N 1.354 122.396 121.223 -0.302 0.000 2.312 40 L HA 0.449 4.790 4.340 0.002 0.000 0.281 40 L C -1.206 175.416 176.870 -0.414 0.000 1.070 40 L CA -0.334 54.375 54.840 -0.218 0.000 0.805 40 L CB 0.414 42.380 42.059 -0.155 0.000 1.174 40 L HN 0.597 nan 8.230 nan 0.000 0.434 41 Y N 0.838 121.153 120.300 0.025 0.000 2.485 41 Y HA 0.455 5.006 4.550 0.002 0.000 0.345 41 Y C 0.152 176.093 175.900 0.068 0.000 0.998 41 Y CA -0.620 57.507 58.100 0.045 0.000 1.059 41 Y CB 2.316 40.811 38.460 0.059 0.000 1.234 41 Y HN 0.433 nan 8.280 nan 0.000 0.461 42 S N 1.914 117.748 115.700 0.223 0.000 2.502 42 S HA 0.819 5.290 4.470 0.002 0.000 0.304 42 S C -1.200 173.492 174.600 0.153 0.000 1.097 42 S CA -0.437 57.860 58.200 0.162 0.000 1.045 42 S CB 0.455 63.727 63.200 0.121 0.000 1.019 42 S HN 0.739 nan 8.310 nan 0.000 0.481 43 S N 3.568 119.348 115.700 0.134 0.000 2.543 43 S HA 0.535 5.006 4.470 0.002 0.000 0.271 43 S C -1.342 173.321 174.600 0.104 0.000 1.148 43 S CA -1.177 57.092 58.200 0.115 0.000 0.914 43 S CB 0.821 64.098 63.200 0.129 0.000 1.096 43 S HN 0.720 nan 8.310 nan 0.000 0.471 44 K N 1.954 122.405 120.400 0.085 0.000 2.524 44 K HA 0.431 4.752 4.320 0.002 0.000 0.279 44 K C 0.802 177.460 176.600 0.096 0.000 0.993 44 K CA 0.530 56.864 56.287 0.079 0.000 1.030 44 K CB 0.133 32.666 32.500 0.055 0.000 0.891 44 K HN 0.880 nan 8.250 nan 0.000 0.488 45 A N 2.316 125.230 122.820 0.156 0.000 2.586 45 A HA 0.179 4.500 4.320 0.002 0.000 0.231 45 A C 0.081 177.698 177.584 0.055 0.000 1.055 45 A CA -0.168 51.969 52.037 0.167 0.000 0.756 45 A CB 0.276 19.428 19.000 0.253 0.000 0.988 45 A HN 0.551 nan 8.150 nan 0.000 0.509 58 R N 0.715 121.137 120.500 -0.130 0.000 2.738 58 R HA 0.439 4.780 4.340 0.002 0.000 0.268 58 R C -1.141 175.092 176.300 -0.112 0.000 1.062 58 R CA -0.201 55.864 56.100 -0.059 0.000 1.158 58 R CB 0.395 30.684 30.300 -0.018 0.000 1.046 58 R HN 0.351 nan 8.270 nan 0.000 0.493 59 F N 1.214 121.107 119.950 -0.096 0.000 2.389 59 F HA 0.200 4.728 4.527 0.002 0.000 0.337 59 F C 0.203 175.965 175.800 -0.062 0.000 1.112 59 F CA -0.212 57.715 58.000 -0.121 0.000 1.192 59 F CB 0.811 39.668 39.000 -0.237 0.000 1.185 59 F HN 0.201 nan 8.300 nan 0.000 0.552 60 L N 4.072 125.376 121.223 0.135 0.000 2.313 60 L HA 0.450 4.791 4.340 0.002 0.000 0.283 60 L C -1.199 175.774 176.870 0.171 0.000 1.013 60 L CA -0.231 54.696 54.840 0.145 0.000 0.816 60 L CB 1.086 43.210 42.059 0.109 0.000 1.236 60 L HN 0.587 nan 8.230 nan 0.000 0.419 61 N N 1.978 120.781 118.700 0.172 0.000 2.265 61 N HA 0.811 5.552 4.740 0.002 0.000 0.300 61 N C -1.034 174.597 175.510 0.201 0.000 1.148 61 N CA -0.576 52.567 53.050 0.155 0.000 0.772 61 N CB 2.217 40.782 38.487 0.130 0.000 1.434 61 N HN 0.626 nan 8.380 nan 0.000 0.481 62 T N -0.594 114.047 114.554 0.144 0.000 2.645 62 T HA 0.874 5.225 4.350 0.002 0.000 0.300 62 T C -1.924 172.822 174.700 0.076 0.000 1.210 62 T CA -0.431 61.760 62.100 0.152 0.000 1.034 62 T CB 0.982 69.897 68.868 0.078 0.000 1.537 62 T HN 0.560 nan 8.240 nan 0.000 0.492 63 A N 0.270 123.120 122.820 0.049 0.000 2.606 63 A HA 0.811 5.133 4.320 0.002 0.000 0.293 63 A C -1.537 176.044 177.584 -0.005 0.000 1.082 63 A CA -0.506 51.532 52.037 0.001 0.000 0.685 63 A CB 1.678 20.656 19.000 -0.037 0.000 1.284 63 A HN 1.092 nan 8.150 nan 0.000 0.408 64 V N 1.216 121.120 119.914 -0.016 0.000 2.709 64 V HA 0.595 4.716 4.120 0.002 0.000 0.308 64 V C -0.593 175.492 176.094 -0.014 0.000 1.062 64 V CA -0.725 61.568 62.300 -0.012 0.000 0.901 64 V CB 1.759 33.577 31.823 -0.008 0.000 1.003 64 V HN 0.882 nan 8.190 nan 0.000 0.425 65 K N 7.234 127.627 120.400 -0.012 0.000 2.262 65 K HA 0.532 4.853 4.320 0.002 0.000 0.282 65 K C -0.494 176.114 176.600 0.013 0.000 1.066 65 K CA -0.426 55.856 56.287 -0.008 0.000 0.901 65 K CB 0.814 33.303 32.500 -0.017 0.000 1.089 65 K HN 0.784 nan 8.250 nan 0.000 0.476 66 I N -0.126 120.466 120.570 0.037 0.000 2.910 66 I HA 0.532 4.703 4.170 0.002 0.000 0.310 66 I C -0.471 175.687 176.117 0.069 0.000 1.043 66 I CA -0.849 60.480 61.300 0.048 0.000 1.053 66 I CB 2.087 40.117 38.000 0.050 0.000 1.242 66 I HN 0.468 nan 8.210 nan 0.000 0.452 67 S N 2.414 118.145 115.700 0.053 0.000 2.513 67 S HA 0.792 5.263 4.470 0.002 0.000 0.299 67 S C -0.726 173.904 174.600 0.050 0.000 1.087 67 S CA -0.352 57.879 58.200 0.052 0.000 1.012 67 S CB 1.687 64.895 63.200 0.013 0.000 1.044 67 S HN 1.013 nan 8.310 nan 0.000 0.485 68 S N 1.062 116.805 115.700 0.071 0.000 2.587 68 S HA 0.526 4.997 4.470 0.002 0.000 0.269 68 S C 0.249 174.838 174.600 -0.019 0.000 1.154 68 S CA 0.008 58.220 58.200 0.020 0.000 0.824 68 S CB 1.130 64.350 63.200 0.035 0.000 1.118 68 S HN 1.433 nan 8.310 nan 0.000 0.462 69 S N 1.952 117.581 115.700 -0.118 0.000 2.556 69 S HA 0.356 4.827 4.470 0.002 0.000 0.216 69 S C 0.530 175.131 174.600 0.002 0.000 0.970 69 S CA -0.299 57.808 58.200 -0.155 0.000 0.912 69 S CB -0.614 62.368 63.200 -0.364 0.000 0.790 69 S HN 0.584 nan 8.310 nan 0.000 0.504 70 L N 2.482 123.713 121.223 0.014 0.000 2.514 70 L HA 0.150 4.491 4.340 0.002 0.000 0.280 70 L C 0.632 177.543 176.870 0.068 0.000 1.223 70 L CA 0.073 54.919 54.840 0.010 0.000 0.864 70 L CB 0.380 42.401 42.059 -0.065 0.000 1.118 70 L HN 0.113 nan 8.230 nan 0.000 0.494 71 K N 3.919 124.351 120.400 0.054 0.000 2.118 71 K HA 0.213 4.534 4.320 0.002 0.000 0.264 71 K C -1.551 175.082 176.600 0.055 0.000 1.000 71 K CA -1.840 54.504 56.287 0.094 0.000 0.929 71 K CB 0.763 33.302 32.500 0.065 0.000 1.021 71 K HN 0.195 nan 8.250 nan 0.000 0.463 72 P HA -0.238 nan 4.420 nan 0.000 0.217 72 P C 0.650 177.950 177.300 0.000 0.000 1.151 72 P CA 1.715 64.860 63.100 0.075 0.000 0.849 72 P CB 0.192 31.984 31.700 0.152 0.000 0.787 73 D N -0.694 119.714 120.400 0.013 0.000 2.162 73 D HA -0.141 4.500 4.640 0.002 0.000 0.203 73 D C 1.671 177.961 176.300 -0.017 0.000 0.967 73 D CA 0.779 54.779 54.000 0.000 0.000 0.840 73 D CB -0.740 40.067 40.800 0.011 0.000 0.972 73 D HN 0.113 nan 8.370 nan 0.000 0.482 74 E N -0.341 119.848 120.200 -0.018 0.000 2.077 74 E HA -0.133 4.218 4.350 0.002 0.000 0.193 74 E C 1.918 178.481 176.600 -0.063 0.000 0.989 74 E CA 0.731 57.114 56.400 -0.028 0.000 0.800 74 E CB -0.140 29.550 29.700 -0.017 0.000 0.746 74 E HN 0.242 nan 8.360 nan 0.000 0.452 75 L N 0.827 121.982 121.223 -0.115 0.000 2.017 75 L HA -0.149 4.192 4.340 0.002 0.000 0.208 75 L C 2.146 178.939 176.870 -0.128 0.000 1.073 75 L CA 1.360 56.087 54.840 -0.188 0.000 0.745 75 L CB -0.629 41.188 42.059 -0.403 0.000 0.894 75 L HN 0.168 nan 8.230 nan 0.000 0.432 76 L N -1.038 120.131 121.223 -0.090 0.000 1.990 76 L HA -0.200 4.141 4.340 0.002 0.000 0.213 76 L C 2.451 179.301 176.870 -0.033 0.000 1.072 76 L CA 2.057 56.868 54.840 -0.048 0.000 0.755 76 L CB -0.883 41.163 42.059 -0.022 0.000 0.889 76 L HN 0.129 nan 8.230 nan 0.000 0.432 77 V N -0.167 119.730 119.914 -0.028 0.000 2.317 77 V HA -0.334 3.787 4.120 0.002 0.000 0.251 77 V C 2.551 178.632 176.094 -0.021 0.000 1.065 77 V CA 2.011 64.301 62.300 -0.018 0.000 1.049 77 V CB -0.886 30.929 31.823 -0.014 0.000 0.651 77 V HN 0.556 nan 8.190 nan 0.000 0.450 78 L N -0.408 120.794 121.223 -0.034 0.000 2.017 78 L HA -0.147 4.194 4.340 0.002 0.000 0.208 78 L C 2.352 179.206 176.870 -0.027 0.000 1.073 78 L CA 2.091 56.912 54.840 -0.032 0.000 0.745 78 L CB -0.534 41.497 42.059 -0.048 0.000 0.894 78 L HN 0.310 nan 8.230 nan 0.000 0.432 79 L N -0.210 120.991 121.223 -0.037 0.000 2.012 79 L HA -0.248 4.093 4.340 0.002 0.000 0.210 79 L C 2.759 179.625 176.870 -0.007 0.000 1.073 79 L CA 1.145 55.970 54.840 -0.024 0.000 0.748 79 L CB -0.767 41.274 42.059 -0.030 0.000 0.891 79 L HN 0.212 nan 8.230 nan 0.000 0.431 80 K N 0.257 120.655 120.400 -0.005 0.000 2.057 80 K HA -0.154 4.167 4.320 0.002 0.000 0.207 80 K C 1.695 178.299 176.600 0.006 0.000 1.049 80 K CA 1.338 57.628 56.287 0.005 0.000 0.931 80 K CB -0.692 31.811 32.500 0.005 0.000 0.714 80 K HN 0.335 nan 8.250 nan 0.000 0.440 81 D N 0.761 121.163 120.400 0.002 0.000 2.123 81 D HA -0.133 4.508 4.640 0.002 0.000 0.196 81 D C 2.057 178.363 176.300 0.010 0.000 0.992 81 D CA 0.940 54.944 54.000 0.006 0.000 0.833 81 D CB -0.294 40.508 40.800 0.003 0.000 0.954 81 D HN 0.210 nan 8.370 nan 0.000 0.455 82 I N 0.892 121.467 120.570 0.008 0.000 2.315 82 I HA -0.188 3.983 4.170 0.002 0.000 0.248 82 I C 2.194 178.323 176.117 0.020 0.000 1.117 82 I CA 0.909 62.217 61.300 0.014 0.000 1.404 82 I CB -0.289 37.717 38.000 0.011 0.000 1.071 82 I HN -0.035 nan 8.210 nan 0.000 0.419 83 E N 0.930 121.140 120.200 0.018 0.000 2.130 83 E HA -0.222 4.129 4.350 0.002 0.000 0.196 83 E C 2.274 178.887 176.600 0.022 0.000 0.998 83 E CA 1.196 57.609 56.400 0.022 0.000 0.806 83 E CB -0.072 29.641 29.700 0.022 0.000 0.738 83 E HN 0.505 nan 8.360 nan 0.000 0.459 84 L N 0.309 121.544 121.223 0.019 0.000 2.179 84 L HA -0.077 4.264 4.340 0.002 0.000 0.208 84 L C 2.411 179.294 176.870 0.021 0.000 1.096 84 L CA 0.746 55.597 54.840 0.018 0.000 0.779 84 L CB -0.085 41.983 42.059 0.015 0.000 0.922 84 L HN -0.012 nan 8.230 nan 0.000 0.443 85 K N 0.002 120.416 120.400 0.023 0.000 2.296 85 K HA 0.063 4.385 4.320 0.002 0.000 0.200 85 K C 0.888 177.509 176.600 0.036 0.000 1.048 85 K CA 0.383 56.686 56.287 0.028 0.000 0.966 85 K CB 0.321 32.837 32.500 0.027 0.000 0.754 85 K HN 0.173 nan 8.250 nan 0.000 0.466 99 V N -0.672 119.226 119.914 -0.027 0.000 2.231 99 V HA 0.045 4.166 4.120 0.002 0.000 0.248 99 V C 1.312 177.403 176.094 -0.005 0.000 1.054 99 V CA 1.910 64.196 62.300 -0.023 0.000 1.015 99 V CB -0.676 31.147 31.823 -0.001 0.000 0.638 99 V HN 0.419 nan 8.190 nan 0.000 0.444 100 I N -3.191 117.392 120.570 0.020 0.000 3.004 100 I HA 0.781 4.952 4.170 0.002 0.000 0.305 100 I C -2.069 174.080 176.117 0.054 0.000 1.312 100 I CA -0.764 60.560 61.300 0.041 0.000 0.992 100 I CB 2.463 40.486 38.000 0.039 0.000 1.282 100 I HN 0.086 nan 8.210 nan 0.000 0.449 101 D N 4.660 125.101 120.400 0.067 0.000 2.620 101 D HA 0.551 5.192 4.640 0.002 0.000 0.252 101 D C -1.431 174.890 176.300 0.035 0.000 1.207 101 D CA -0.171 53.861 54.000 0.055 0.000 0.884 101 D CB 1.812 42.651 40.800 0.065 0.000 1.262 101 D HN 0.636 nan 8.370 nan 0.000 0.552 102 L N 3.308 124.545 121.223 0.024 0.000 2.280 102 L HA 0.488 4.829 4.340 0.002 0.000 0.287 102 L C -0.435 176.440 176.870 0.009 0.000 1.023 102 L CA -0.821 54.026 54.840 0.010 0.000 0.819 102 L CB 1.310 43.371 42.059 0.004 0.000 1.212 102 L HN 0.190 nan 8.230 nan 0.000 0.420 103 D N 3.668 124.066 120.400 -0.003 0.000 2.362 103 D HA 0.430 5.072 4.640 0.002 0.000 0.247 103 D C 0.043 176.349 176.300 0.009 0.000 1.050 103 D CA -0.283 53.722 54.000 0.009 0.000 0.839 103 D CB 2.711 43.478 40.800 -0.055 0.000 1.283 103 D HN 0.292 nan 8.370 nan 0.000 0.477 104 I N 3.074 123.675 120.570 0.051 0.000 2.311 104 I HA 0.033 4.204 4.170 0.002 0.000 0.297 104 I C 1.518 177.680 176.117 0.075 0.000 1.131 104 I CA -0.128 61.203 61.300 0.052 0.000 1.289 104 I CB 0.413 38.448 38.000 0.058 0.000 1.446 104 I HN 0.273 nan 8.210 nan 0.000 0.524 105 L N 5.453 126.676 121.223 0.001 0.000 2.095 105 L HA 0.148 4.490 4.340 0.002 0.000 0.204 105 L C 1.080 177.894 176.870 -0.095 0.000 1.080 105 L CA 0.713 55.523 54.840 -0.050 0.000 0.759 105 L CB -0.138 41.826 42.059 -0.157 0.000 0.914 105 L HN 0.727 nan 8.230 nan 0.000 0.439 106 A N -1.133 121.613 122.820 -0.124 0.000 2.612 106 A HA 0.770 5.091 4.320 0.002 0.000 0.293 106 A C -1.320 176.222 177.584 -0.070 0.000 1.075 106 A CA 0.109 52.041 52.037 -0.174 0.000 0.680 106 A CB 1.441 20.084 19.000 -0.595 0.000 1.279 106 A HN 0.007 nan 8.150 nan 0.000 0.411 107 A N 1.297 124.080 122.820 -0.062 0.000 3.409 107 A HA 0.623 4.944 4.320 0.002 0.000 0.282 107 A C 0.242 177.757 177.584 -0.114 0.000 1.064 107 A CA 0.639 52.553 52.037 -0.206 0.000 0.889 107 A CB -0.665 18.110 19.000 -0.376 0.000 1.251 107 A HN 1.136 nan 8.150 nan 0.000 0.538 108 E N 0.246 120.454 120.200 0.013 0.000 3.130 108 E HA -0.302 4.050 4.350 0.002 0.000 0.381 108 E C -0.061 176.610 176.600 0.119 0.000 1.488 108 E CA 1.795 58.266 56.400 0.118 0.000 1.362 108 E CB -0.857 28.843 29.700 0.000 0.000 1.656 108 E HN 0.762 nan 8.360 nan 0.000 0.504 109 D N 1.356 121.748 120.400 -0.013 0.000 2.424 109 D HA 0.198 4.840 4.640 0.002 0.000 0.220 109 D C 0.325 176.593 176.300 -0.054 0.000 1.150 109 D CA -0.275 53.674 54.000 -0.084 0.000 0.831 109 D CB -0.192 40.582 40.800 -0.042 0.000 0.981 109 D HN 0.140 nan 8.370 nan 0.000 0.500 110 L N 1.203 122.405 121.223 -0.035 0.000 2.499 110 L HA 0.233 4.574 4.340 0.002 0.000 0.273 110 L C -0.448 176.405 176.870 -0.028 0.000 1.195 110 L CA 0.204 55.025 54.840 -0.032 0.000 0.882 110 L CB 0.176 42.210 42.059 -0.041 0.000 1.133 110 L HN 0.034 nan 8.230 nan 0.000 0.483 111 I N 6.617 127.173 120.570 -0.022 0.000 2.389 111 I HA 0.317 4.488 4.170 0.002 0.000 0.288 111 I C -1.031 175.086 176.117 0.001 0.000 0.999 111 I CA -0.758 60.532 61.300 -0.017 0.000 1.129 111 I CB 1.608 39.594 38.000 -0.022 0.000 1.288 111 I HN 0.438 nan 8.210 nan 0.000 0.444 112 L N 7.049 128.278 121.223 0.010 0.000 2.406 112 L HA 0.484 4.825 4.340 0.002 0.000 0.270 112 L C -0.847 176.032 176.870 0.014 0.000 0.982 112 L CA -0.122 54.729 54.840 0.017 0.000 0.843 112 L CB 1.396 43.474 42.059 0.032 0.000 1.225 112 L HN 0.432 nan 8.230 nan 0.000 0.412 113 E N 4.468 124.676 120.200 0.012 0.000 2.183 113 E HA 0.484 4.835 4.350 0.002 0.000 0.250 113 E C -0.502 176.103 176.600 0.009 0.000 0.901 113 E CA -0.132 56.274 56.400 0.010 0.000 0.741 113 E CB 1.541 31.248 29.700 0.012 0.000 1.182 113 E HN 0.740 nan 8.360 nan 0.000 0.425 114 T N -1.626 112.932 114.554 0.007 0.000 2.716 114 T HA 0.250 4.602 4.350 0.002 0.000 0.286 114 T C 0.750 175.452 174.700 0.003 0.000 1.052 114 T CA -0.623 61.481 62.100 0.007 0.000 1.024 114 T CB 1.909 70.783 68.868 0.010 0.000 1.349 114 T HN -0.003 nan 8.240 nan 0.000 0.525 115 D N 0.590 120.992 120.400 0.005 0.000 2.078 115 D HA -0.084 4.557 4.640 0.002 0.000 0.193 115 D C 1.544 177.846 176.300 0.002 0.000 0.990 115 D CA 1.534 55.537 54.000 0.004 0.000 0.827 115 D CB 0.019 40.822 40.800 0.006 0.000 0.975 115 D HN 0.778 nan 8.370 nan 0.000 0.451 116 K N -0.682 119.721 120.400 0.004 0.000 2.446 116 K HA 0.283 4.604 4.320 0.002 0.000 0.203 116 K C -0.266 176.336 176.600 0.003 0.000 1.027 116 K CA -0.314 55.975 56.287 0.005 0.000 1.166 116 K CB 0.816 33.321 32.500 0.008 0.000 0.869 116 K HN -0.027 nan 8.250 nan 0.000 0.504 117 L N 1.155 122.377 121.223 -0.001 0.000 2.795 117 L HA 0.202 4.543 4.340 0.002 0.000 0.260 117 L C -1.701 175.164 176.870 -0.007 0.000 0.935 117 L CA -0.071 54.769 54.840 0.000 0.000 0.985 117 L CB 2.068 44.135 42.059 0.014 0.000 1.433 117 L HN 0.318 nan 8.230 nan 0.000 0.447 118 T N 3.540 118.075 114.554 -0.031 0.000 2.792 118 T HA 0.858 5.209 4.350 0.002 0.000 0.280 118 T C -0.430 174.262 174.700 -0.012 0.000 0.990 118 T CA -0.424 61.660 62.100 -0.026 0.000 0.960 118 T CB 0.866 69.709 68.868 -0.041 0.000 0.939 118 T HN 0.434 nan 8.240 nan 0.000 0.439 119 I N 5.576 126.157 120.570 0.017 0.000 2.498 119 I HA 0.427 4.599 4.170 0.002 0.000 0.290 119 I C -2.263 173.860 176.117 0.010 0.000 1.032 119 I CA -2.880 58.440 61.300 0.034 0.000 1.073 119 I CB 2.868 40.904 38.000 0.059 0.000 1.251 119 I HN 0.472 nan 8.210 nan 0.000 0.426 120 P HA -0.030 nan 4.420 nan 0.000 0.273 120 P C -0.471 176.882 177.300 0.087 0.000 1.250 120 P CA -0.057 63.059 63.100 0.027 0.000 0.793 120 P CB 0.461 32.160 31.700 -0.002 0.000 1.011 121 H N 1.790 120.873 119.070 0.022 0.000 3.034 121 H HA -0.052 4.505 4.556 0.002 0.000 0.324 121 H C 1.421 176.797 175.328 0.081 0.000 1.015 121 H CA 0.788 56.858 56.048 0.037 0.000 1.429 121 H CB 0.785 30.550 29.762 0.005 0.000 1.429 121 H HN 0.441 nan 8.280 nan 0.000 0.585 122 K N 3.411 123.666 120.400 -0.242 0.000 2.280 122 K HA -0.089 4.232 4.320 0.002 0.000 0.202 122 K C 0.652 177.337 176.600 0.141 0.000 1.047 122 K CA 1.335 57.618 56.287 -0.007 0.000 0.942 122 K CB 0.359 32.810 32.500 -0.082 0.000 0.739 122 K HN 0.407 nan 8.250 nan 0.000 0.457 123 E N 0.780 121.170 120.200 0.317 0.000 2.481 123 E HA 0.017 4.369 4.350 0.002 0.000 0.198 123 E C 1.618 178.291 176.600 0.122 0.000 1.027 123 E CA -0.019 56.520 56.400 0.232 0.000 0.900 123 E CB 0.150 29.993 29.700 0.238 0.000 0.993 123 E HN 0.281 nan 8.360 nan 0.000 0.482 124 L N 1.560 122.897 121.223 0.190 0.000 2.043 124 L HA -0.200 4.141 4.340 0.002 0.000 0.212 124 L C 1.730 178.594 176.870 -0.010 0.000 1.075 124 L CA 1.707 56.567 54.840 0.034 0.000 0.752 124 L CB -0.441 41.676 42.059 0.097 0.000 0.891 124 L HN 0.091 nan 8.230 nan 0.000 0.432 125 I N -1.872 118.749 120.570 0.086 0.000 3.605 125 I HA 0.069 4.240 4.170 0.002 0.000 0.301 125 I C 0.869 176.925 176.117 -0.101 0.000 1.267 125 I CA 0.728 62.020 61.300 -0.012 0.000 1.236 125 I CB -1.089 36.931 38.000 0.035 0.000 1.010 125 I HN 0.236 nan 8.210 nan 0.000 0.491 126 N N 1.410 120.046 118.700 -0.106 0.000 2.143 126 N HA 0.211 4.952 4.740 0.002 0.000 0.222 126 N C -0.147 175.225 175.510 -0.230 0.000 1.264 126 N CA -0.033 52.942 53.050 -0.124 0.000 0.897 126 N CB 0.647 39.101 38.487 -0.056 0.000 1.092 126 N HN 0.384 nan 8.380 nan 0.000 0.516 127 R N 0.584 120.860 120.500 -0.375 0.000 2.422 127 R HA 0.228 4.569 4.340 0.002 0.000 0.307 127 R C 0.952 176.856 176.300 -0.661 0.000 1.004 127 R CA -0.141 55.520 56.100 -0.732 0.000 0.882 127 R CB 1.177 30.715 30.300 -1.271 0.000 1.164 127 R HN 0.031 nan 8.270 nan 0.000 0.489 128 S N 2.535 117.974 115.700 -0.435 0.000 2.400 128 S HA -0.210 4.261 4.470 0.002 0.000 0.232 128 S C 1.671 176.091 174.600 -0.299 0.000 1.025 128 S CA 1.083 59.110 58.200 -0.289 0.000 0.993 128 S CB -0.397 62.713 63.200 -0.150 0.000 0.808 128 S HN 0.679 nan 8.310 nan 0.000 0.478 129 F N 1.683 121.520 119.950 -0.189 0.000 2.604 129 F HA 0.553 5.081 4.527 0.002 0.000 0.298 129 F C 1.985 177.640 175.800 -0.241 0.000 1.131 129 F CA -0.275 57.597 58.000 -0.213 0.000 1.457 129 F CB -0.797 38.115 39.000 -0.146 0.000 1.095 129 F HN 0.321 nan 8.300 nan 0.000 0.574 130 A N 0.362 122.937 122.820 -0.409 0.000 1.963 130 A HA 0.226 4.547 4.320 0.002 0.000 0.207 130 A C 1.885 179.306 177.584 -0.271 0.000 1.243 130 A CA 0.599 52.474 52.037 -0.270 0.000 0.728 130 A CB -0.910 17.874 19.000 -0.361 0.000 0.895 130 A HN 0.358 nan 8.150 nan 0.000 0.467 131 L N 0.057 121.100 121.223 -0.300 0.000 2.095 131 L HA 0.146 4.487 4.340 0.002 0.000 0.204 131 L C 2.573 179.303 176.870 -0.234 0.000 1.080 131 L CA 1.964 56.667 54.840 -0.229 0.000 0.759 131 L CB -0.790 41.150 42.059 -0.198 0.000 0.914 131 L HN 0.329 nan 8.230 nan 0.000 0.439 132 A N 0.766 123.399 122.820 -0.313 0.000 1.865 132 A HA -0.118 4.203 4.320 0.002 0.000 0.217 132 A C -0.117 177.252 177.584 -0.359 0.000 1.191 132 A CA 2.115 53.932 52.037 -0.368 0.000 0.623 132 A CB -2.200 16.449 19.000 -0.585 0.000 0.826 132 A HN 0.484 nan 8.150 nan 0.000 0.444 133 P HA -0.055 nan 4.420 nan 0.000 0.225 133 P C 1.673 178.913 177.300 -0.099 0.000 1.156 133 P CA 0.619 63.622 63.100 -0.163 0.000 0.787 133 P CB -0.111 31.544 31.700 -0.075 0.000 0.802 134 L N -0.621 120.501 121.223 -0.168 0.000 2.027 134 L HA -0.093 4.248 4.340 0.002 0.000 0.206 134 L C 2.425 179.211 176.870 -0.142 0.000 1.074 134 L CA 1.397 56.117 54.840 -0.201 0.000 0.745 134 L CB -0.705 41.167 42.059 -0.312 0.000 0.898 134 L HN -0.168 nan 8.230 nan 0.000 0.433 135 L N -0.284 120.884 121.223 -0.092 0.000 2.131 135 L HA -0.232 4.109 4.340 0.002 0.000 0.210 135 L C 2.513 179.389 176.870 0.009 0.000 1.092 135 L CA 1.468 56.301 54.840 -0.011 0.000 0.759 135 L CB -0.602 41.455 42.059 -0.003 0.000 0.903 135 L HN 0.465 nan 8.230 nan 0.000 0.435 136 E N 0.710 120.914 120.200 0.006 0.000 2.106 136 E HA -0.195 4.156 4.350 0.002 0.000 0.192 136 E C 2.298 178.915 176.600 0.027 0.000 0.984 136 E CA 0.861 57.287 56.400 0.043 0.000 0.806 136 E CB 0.098 29.859 29.700 0.103 0.000 0.750 136 E HN 0.494 nan 8.360 nan 0.000 0.458 137 L N 0.182 121.404 121.223 -0.001 0.000 2.209 137 L HA 0.016 4.357 4.340 0.002 0.000 0.207 137 L C 0.881 177.748 176.870 -0.006 0.000 1.094 137 L CA 0.715 55.548 54.840 -0.011 0.000 0.790 137 L CB 0.272 42.306 42.059 -0.041 0.000 0.932 137 L HN 0.070 nan 8.230 nan 0.000 0.447 138 S N -1.676 114.022 115.700 -0.004 0.000 2.383 138 S HA 0.267 4.738 4.470 0.002 0.000 0.196 138 S C 0.183 174.843 174.600 0.101 0.000 1.364 138 S CA -0.872 57.355 58.200 0.045 0.000 1.212 138 S CB 0.977 64.198 63.200 0.034 0.000 1.171 138 S HN 0.058 nan 8.310 nan 0.000 0.456 139 K N 1.830 122.282 120.400 0.087 0.000 2.442 139 K HA 0.039 4.360 4.320 0.002 0.000 0.198 139 K C 1.637 178.310 176.600 0.123 0.000 1.042 139 K CA 1.041 57.384 56.287 0.093 0.000 0.958 139 K CB -0.119 32.420 32.500 0.065 0.000 0.766 139 K HN 0.729 nan 8.250 nan 0.000 0.474 140 G N 0.043 108.930 108.800 0.146 0.000 3.233 140 G HA2 -0.090 3.871 3.960 0.002 0.000 0.227 140 G HA3 -0.090 3.871 3.960 0.002 0.000 0.227 140 G C -0.690 174.349 174.900 0.232 0.000 1.175 140 G CA -0.642 44.553 45.100 0.157 0.000 0.781 140 G HN 0.184 nan 8.290 nan 0.000 0.542 141 W N 3.203 124.535 121.300 0.054 0.000 2.308 141 W HA 0.410 5.071 4.660 0.002 0.000 0.324 141 W C 0.420 176.992 176.519 0.088 0.000 1.387 141 W CA -0.447 56.911 57.345 0.022 0.000 1.250 141 W CB 0.112 29.546 29.460 -0.043 0.000 1.257 141 W HN 0.387 nan 8.180 nan 0.000 0.554 142 H N 2.248 120.965 119.070 -0.588 0.000 2.466 142 H HA 0.260 4.817 4.556 0.002 0.000 0.338 142 H C -0.146 174.444 175.328 -1.230 0.000 1.091 142 H CA -1.128 54.580 56.048 -0.567 0.000 1.207 142 H CB 0.908 30.490 29.762 -0.299 0.000 1.466 142 H HN 0.417 nan 8.280 nan 0.000 0.493 143 H N 5.676 124.125 119.070 -1.035 0.000 3.046 143 H HA 0.010 4.567 4.556 0.002 0.000 0.303 143 H C -1.579 173.430 175.328 -0.532 0.000 1.002 143 H CA -2.280 53.192 56.048 -0.960 0.000 1.460 143 H CB 1.174 30.839 29.762 -0.162 0.000 1.493 143 H HN 0.658 nan 8.280 nan 0.000 0.559 144 P HA -0.145 nan 4.420 nan 0.000 0.221 144 P C 1.033 178.316 177.300 -0.028 0.000 1.145 144 P CA 1.299 64.301 63.100 -0.164 0.000 0.795 144 P CB 0.387 31.966 31.700 -0.202 0.000 0.775 145 K N -1.504 118.916 120.400 0.033 0.000 2.323 145 K HA 0.021 4.342 4.320 0.002 0.000 0.197 145 K C 0.262 176.552 176.600 -0.517 0.000 1.043 145 K CA 0.464 56.532 56.287 -0.366 0.000 0.997 145 K CB 0.233 32.347 32.500 -0.644 0.000 0.807 145 K HN 0.214 nan 8.250 nan 0.000 0.497 146 Y N 0.048 120.380 120.300 0.053 0.000 2.473 146 Y HA 0.099 4.650 4.550 0.002 0.000 0.345 146 Y C 0.797 176.744 175.900 0.079 0.000 0.932 146 Y CA -0.899 57.207 58.100 0.010 0.000 1.124 146 Y CB 0.557 39.023 38.460 0.010 0.000 1.162 146 Y HN -0.209 nan 8.280 nan 0.000 0.629 147 V N -2.533 117.467 119.914 0.142 0.000 3.284 147 V HA -0.215 3.907 4.120 0.002 0.000 0.273 147 V C 1.346 177.486 176.094 0.077 0.000 1.178 147 V CA 2.238 64.604 62.300 0.110 0.000 1.177 147 V CB -0.014 31.824 31.823 0.026 0.000 0.793 147 V HN 0.740 nan 8.190 nan 0.000 0.536 148 E N -1.106 119.161 120.200 0.111 0.000 2.389 148 E HA -0.021 4.330 4.350 0.002 0.000 0.199 148 E C 0.596 177.295 176.600 0.164 0.000 0.978 148 E CA -0.548 55.899 56.400 0.078 0.000 0.912 148 E CB 0.170 29.876 29.700 0.011 0.000 0.907 148 E HN 0.671 nan 8.360 nan 0.000 0.494 149 W N 3.284 124.603 121.300 0.032 0.000 2.446 149 W HA 0.088 4.749 4.660 0.002 0.000 0.316 149 W C -0.192 176.346 176.519 0.033 0.000 1.376 149 W CA -0.730 56.627 57.345 0.019 0.000 1.300 149 W CB 0.239 29.709 29.460 0.016 0.000 1.351 149 W HN 0.009 nan 8.180 nan 0.000 0.530 150 D N 4.767 125.337 120.400 0.283 0.000 2.342 150 D HA -0.035 4.606 4.640 0.002 0.000 0.260 150 D C 1.220 177.525 176.300 0.007 0.000 1.278 150 D CA 0.281 54.355 54.000 0.125 0.000 0.910 150 D CB 0.678 41.537 40.800 0.099 0.000 1.079 150 D HN 0.445 nan 8.370 nan 0.000 0.496 151 L N 3.709 124.923 121.223 -0.014 0.000 2.275 151 L HA -0.126 4.215 4.340 0.002 0.000 0.215 151 L C 2.109 178.905 176.870 -0.124 0.000 1.119 151 L CA 0.393 55.156 54.840 -0.129 0.000 0.790 151 L CB -0.271 41.798 42.059 0.017 0.000 0.919 151 L HN 0.468 nan 8.230 nan 0.000 0.443 152 N N 0.451 119.123 118.700 -0.047 0.000 2.120 152 N HA -0.180 4.561 4.740 0.002 0.000 0.188 152 N C 1.893 177.368 175.510 -0.059 0.000 1.024 152 N CA 1.518 54.545 53.050 -0.038 0.000 0.852 152 N CB -0.090 38.397 38.487 0.000 0.000 1.003 152 N HN 0.386 nan 8.380 nan 0.000 0.424 153 I N 0.994 121.531 120.570 -0.055 0.000 2.127 153 I HA -0.258 3.913 4.170 0.002 0.000 0.241 153 I C 2.652 178.701 176.117 -0.113 0.000 1.075 153 I CA 0.971 62.246 61.300 -0.043 0.000 1.334 153 I CB -0.281 37.732 38.000 0.022 0.000 1.040 153 I HN 0.032 nan 8.210 nan 0.000 0.405 154 R N 1.550 121.890 120.500 -0.267 0.000 2.096 154 R HA -0.216 4.125 4.340 0.002 0.000 0.240 154 R C 2.152 178.307 176.300 -0.241 0.000 1.139 154 R CA 1.753 57.611 56.100 -0.403 0.000 0.952 154 R CB -1.072 28.760 30.300 -0.780 0.000 0.854 154 R HN 0.285 nan 8.270 nan 0.000 0.436 155 L N 0.934 122.045 121.223 -0.187 0.000 2.012 155 L HA -0.158 4.183 4.340 0.002 0.000 0.210 155 L C 1.678 178.490 176.870 -0.097 0.000 1.073 155 L CA 2.059 56.817 54.840 -0.136 0.000 0.748 155 L CB -0.458 41.541 42.059 -0.101 0.000 0.891 155 L HN 0.174 nan 8.230 nan 0.000 0.431 156 K N -0.651 119.706 120.400 -0.071 0.000 2.283 156 K HA -0.123 4.198 4.320 0.002 0.000 0.202 156 K C 1.943 178.519 176.600 -0.039 0.000 1.048 156 K CA 1.175 57.438 56.287 -0.041 0.000 0.948 156 K CB -0.104 32.383 32.500 -0.022 0.000 0.742 156 K HN 0.459 nan 8.250 nan 0.000 0.458 157 E N 0.594 120.760 120.200 -0.057 0.000 2.204 157 E HA -0.108 4.243 4.350 0.002 0.000 0.194 157 E C 1.498 178.070 176.600 -0.046 0.000 0.989 157 E CA 0.735 57.110 56.400 -0.041 0.000 0.824 157 E CB 0.083 29.758 29.700 -0.042 0.000 0.756 157 E HN 0.276 nan 8.360 nan 0.000 0.477 158 L N -0.491 120.688 121.223 -0.073 0.000 2.492 158 L HA 0.138 4.479 4.340 0.002 0.000 0.223 158 L C 1.217 178.060 176.870 -0.045 0.000 1.132 158 L CA 0.248 55.045 54.840 -0.072 0.000 0.850 158 L CB -0.227 41.763 42.059 -0.116 0.000 0.966 158 L HN 0.189 nan 8.230 nan 0.000 0.454 159 G N 0.857 109.636 108.800 -0.034 0.000 2.545 159 G HA2 -0.281 3.680 3.960 0.002 0.000 0.216 159 G HA3 -0.281 3.680 3.960 0.002 0.000 0.216 159 G C -0.455 174.443 174.900 -0.004 0.000 1.314 159 G CA -0.317 44.776 45.100 -0.013 0.000 0.906 159 G HN 0.226 nan 8.290 nan 0.000 0.563 160 E N -0.230 119.977 120.200 0.012 0.000 2.259 160 E HA 0.629 4.980 4.350 0.002 0.000 0.281 160 E C 0.001 176.628 176.600 0.045 0.000 1.037 160 E CA -0.487 55.930 56.400 0.028 0.000 0.854 160 E CB 0.850 30.569 29.700 0.031 0.000 1.051 160 E HN 0.903 nan 8.360 nan 0.000 0.409 161 I N 4.278 124.887 120.570 0.064 0.000 2.647 161 I HA 0.370 4.541 4.170 0.002 0.000 0.295 161 I C -1.255 174.953 176.117 0.152 0.000 1.078 161 I CA -1.246 60.119 61.300 0.108 0.000 1.048 161 I CB 1.756 39.816 38.000 0.100 0.000 1.239 161 I HN 0.356 nan 8.210 nan 0.000 0.421 162 V N 6.948 126.956 119.914 0.157 0.000 2.488 162 V HA 0.182 4.303 4.120 0.002 0.000 0.277 162 V C 0.264 176.446 176.094 0.147 0.000 1.046 162 V CA -0.429 61.947 62.300 0.126 0.000 0.986 162 V CB 0.980 32.854 31.823 0.084 0.000 0.989 162 V HN 0.634 nan 8.190 nan 0.000 0.475 163 K N 6.128 126.559 120.400 0.052 0.000 2.267 163 K HA 0.433 4.754 4.320 0.002 0.000 0.282 163 K C -0.447 176.042 176.600 -0.185 0.000 1.078 163 K CA -0.526 55.644 56.287 -0.194 0.000 0.903 163 K CB 0.393 32.802 32.500 -0.151 0.000 1.111 163 K HN 0.605 nan 8.250 nan 0.000 0.475 164 L N 4.129 125.210 121.223 -0.236 0.000 2.472 164 L HA 0.105 4.446 4.340 0.002 0.000 0.260 164 L C 1.385 178.142 176.870 -0.188 0.000 1.209 164 L CA -0.120 54.616 54.840 -0.174 0.000 0.817 164 L CB 0.513 42.463 42.059 -0.183 0.000 1.106 164 L HN 0.640 nan 8.230 nan 0.000 0.479 165 K N 0.382 120.688 120.400 -0.156 0.000 2.393 165 K HA 0.046 4.367 4.320 0.002 0.000 0.193 165 K C 0.048 176.540 176.600 -0.181 0.000 1.026 165 K CA 0.002 56.203 56.287 -0.143 0.000 1.064 165 K CB 0.202 32.643 32.500 -0.097 0.000 0.833 165 K HN 0.497 nan 8.250 nan 0.000 0.521 166 Q N 1.622 121.259 119.800 -0.271 0.000 2.330 166 Q HA 0.008 4.349 4.340 0.002 0.000 0.279 166 Q C 0.140 176.003 176.000 -0.228 0.000 1.024 166 Q CA 0.515 56.116 55.803 -0.336 0.000 0.900 166 Q CB 0.871 29.209 28.738 -0.666 0.000 1.221 166 Q HN 0.224 nan 8.270 nan 0.000 0.396 167 T N -1.653 112.807 114.554 -0.156 0.000 2.907 167 T HA 0.437 4.789 4.350 0.002 0.000 0.290 167 T C -0.036 174.633 174.700 -0.052 0.000 1.066 167 T CA -0.935 61.102 62.100 -0.104 0.000 1.012 167 T CB 0.631 69.456 68.868 -0.071 0.000 1.184 167 T HN 0.269 nan 8.240 nan 0.000 0.522 168 L N 1.126 122.318 121.223 -0.051 0.000 2.672 168 L HA 0.470 4.811 4.340 0.002 0.000 0.236 168 L C 1.516 178.458 176.870 0.119 0.000 1.186 168 L CA -0.217 54.604 54.840 -0.031 0.000 0.977 168 L CB -2.022 39.936 42.059 -0.168 0.000 1.203 168 L HN 0.958 nan 8.230 nan 0.000 0.448 169 A N -0.285 122.581 122.820 0.077 0.000 2.387 169 A HA 0.097 4.418 4.320 0.002 0.000 0.251 169 A C 1.461 179.104 177.584 0.097 0.000 1.113 169 A CA 0.027 52.107 52.037 0.071 0.000 0.794 169 A CB 0.213 19.230 19.000 0.028 0.000 1.069 169 A HN 0.356 nan 8.150 nan 0.000 0.506 170 N N -0.528 118.209 118.700 0.062 0.000 2.270 170 N HA -0.029 4.712 4.740 0.002 0.000 0.181 170 N C 0.062 175.589 175.510 0.028 0.000 1.016 170 N CA 1.276 54.353 53.050 0.046 0.000 0.870 170 N CB -0.216 38.296 38.487 0.041 0.000 0.979 170 N HN 0.603 nan 8.380 nan 0.000 0.431 171 T N 2.996 117.565 114.554 0.025 0.000 2.743 171 T HA 0.413 4.764 4.350 0.002 0.000 0.292 171 T C 0.495 175.197 174.700 0.004 0.000 0.972 171 T CA -0.600 61.511 62.100 0.018 0.000 0.967 171 T CB 0.870 69.747 68.868 0.015 0.000 0.926 171 T HN 0.077 nan 8.240 nan 0.000 0.459 172 I N 0.634 121.198 120.570 -0.009 0.000 2.428 172 I HA 0.715 4.887 4.170 0.002 0.000 0.296 172 I C -0.370 175.727 176.117 -0.033 0.000 0.985 172 I CA -1.206 60.074 61.300 -0.033 0.000 1.260 172 I CB 1.073 39.031 38.000 -0.071 0.000 1.389 172 I HN 0.249 nan 8.210 nan 0.000 0.484 173 R N 5.470 125.947 120.500 -0.038 0.000 2.297 173 R HA 0.469 4.810 4.340 0.002 0.000 0.308 173 R C -0.364 175.910 176.300 -0.043 0.000 1.029 173 R CA -0.444 55.638 56.100 -0.030 0.000 0.929 173 R CB 1.158 31.442 30.300 -0.027 0.000 1.046 173 R HN 0.765 nan 8.270 nan 0.000 0.461 174 M N 2.426 121.996 119.600 -0.049 0.000 2.055 174 M HA 0.401 4.882 4.480 0.002 0.000 0.347 174 M C -0.257 175.997 176.300 -0.076 0.000 1.123 174 M CA -0.363 54.898 55.300 -0.065 0.000 1.035 174 M CB 1.049 33.601 32.600 -0.080 0.000 1.484 174 M HN 0.746 nan 8.290 nan 0.000 0.428 175 G N 5.825 114.591 108.800 -0.057 0.000 2.364 175 G HA2 0.422 4.384 3.960 0.002 0.000 0.267 175 G HA3 0.422 4.384 3.960 0.002 0.000 0.267 175 G C -0.329 174.512 174.900 -0.099 0.000 1.233 175 G CA -0.621 44.441 45.100 -0.063 0.000 0.885 175 G HN 0.812 nan 8.290 nan 0.000 0.490 176 I N 1.787 122.264 120.570 -0.154 0.000 2.471 176 I HA 0.127 4.298 4.170 0.002 0.000 0.286 176 I C -0.110 175.933 176.117 -0.124 0.000 1.079 176 I CA -0.073 61.116 61.300 -0.185 0.000 1.398 176 I CB 1.403 39.201 38.000 -0.337 0.000 1.403 176 I HN 0.016 nan 8.210 nan 0.000 0.530 177 V N 6.493 126.316 119.914 -0.152 0.000 2.376 177 V HA 0.307 4.428 4.120 0.002 0.000 0.287 177 V C -0.177 175.796 176.094 -0.202 0.000 1.015 177 V CA -0.726 61.466 62.300 -0.181 0.000 0.834 177 V CB 1.552 33.194 31.823 -0.301 0.000 1.001 177 V HN 0.669 nan 8.190 nan 0.000 0.428 178 N N 4.584 123.208 118.700 -0.127 0.000 2.444 178 N HA 0.438 5.180 4.740 0.002 0.000 0.262 178 N C 0.244 175.699 175.510 -0.092 0.000 0.974 178 N CA -0.419 52.574 53.050 -0.095 0.000 0.933 178 N CB 1.932 40.403 38.487 -0.027 0.000 1.137 178 N HN 0.634 nan 8.380 nan 0.000 0.498 179 L N 1.520 122.679 121.223 -0.107 0.000 2.585 179 L HA 0.121 4.463 4.340 0.002 0.000 0.226 179 L C 1.452 178.321 176.870 -0.002 0.000 1.113 179 L CA -0.132 54.670 54.840 -0.064 0.000 0.876 179 L CB -0.307 41.694 42.059 -0.097 0.000 1.072 179 L HN 0.469 nan 8.230 nan 0.000 0.468 180 S N 0.784 116.480 115.700 -0.007 0.000 2.612 180 S HA -0.074 4.397 4.470 0.002 0.000 0.253 180 S C 1.496 176.123 174.600 0.045 0.000 1.346 180 S CA 0.140 58.346 58.200 0.010 0.000 0.976 180 S CB 0.354 63.554 63.200 0.000 0.000 0.949 180 S HN 0.459 nan 8.310 nan 0.000 0.584 181 N N 0.816 119.531 118.700 0.026 0.000 2.289 181 N HA -0.221 4.520 4.740 0.002 0.000 0.184 181 N C 1.502 177.060 175.510 0.079 0.000 1.016 181 N CA 1.640 54.712 53.050 0.036 0.000 0.872 181 N CB -0.853 37.607 38.487 -0.046 0.000 0.973 181 N HN 0.809 nan 8.380 nan 0.000 0.433 182 Q N 0.665 120.492 119.800 0.045 0.000 2.029 182 Q HA -0.141 4.200 4.340 0.002 0.000 0.209 182 Q C 1.442 177.478 176.000 0.060 0.000 0.999 182 Q CA 2.397 58.223 55.803 0.038 0.000 0.857 182 Q CB -0.305 28.444 28.738 0.018 0.000 0.926 182 Q HN 0.641 nan 8.270 nan 0.000 0.415 183 S N -0.161 115.575 115.700 0.059 0.000 2.768 183 S HA 0.079 4.550 4.470 0.002 0.000 0.246 183 S C -0.036 174.608 174.600 0.074 0.000 1.006 183 S CA -0.691 57.536 58.200 0.046 0.000 1.075 183 S CB -0.538 62.673 63.200 0.018 0.000 0.786 183 S HN 0.244 nan 8.310 nan 0.000 0.468 184 F N 1.790 121.727 119.950 -0.022 0.000 2.529 184 F HA 0.496 5.024 4.527 0.002 0.000 0.365 184 F C 1.161 176.948 175.800 -0.021 0.000 1.102 184 F CA 0.146 58.133 58.000 -0.022 0.000 1.271 184 F CB 1.346 40.333 39.000 -0.022 0.000 1.120 184 F HN 0.234 nan 8.300 nan 0.000 0.579 185 S N 2.031 117.233 115.700 -0.830 0.000 2.615 185 S HA 0.089 4.560 4.470 0.002 0.000 0.277 185 S C -0.736 173.481 174.600 -0.639 0.000 1.068 185 S CA -0.386 57.489 58.200 -0.540 0.000 1.315 185 S CB -0.317 62.736 63.200 -0.244 0.000 1.193 185 S HN 0.715 nan 8.310 nan 0.000 0.656 186 D N 2.483 122.296 120.400 -0.978 0.000 2.629 186 D HA 0.302 4.944 4.640 0.002 0.000 0.228 186 D C 0.637 176.754 176.300 -0.304 0.000 1.127 186 D CA 0.975 54.663 54.000 -0.519 0.000 0.855 186 D CB 0.445 40.997 40.800 -0.413 0.000 1.180 186 D HN 0.391 nan 8.370 nan 0.000 0.484 187 G N 1.302 109.991 108.800 -0.186 0.000 2.531 187 G HA2 0.075 4.036 3.960 0.002 0.000 0.313 187 G HA3 0.075 4.036 3.960 0.002 0.000 0.313 187 G C 1.043 175.840 174.900 -0.173 0.000 1.238 187 G CA -0.603 44.412 45.100 -0.140 0.000 0.994 187 G HN 0.345 nan 8.290 nan 0.000 0.493 188 N N -0.605 117.938 118.700 -0.263 0.000 2.091 188 N HA -0.134 4.607 4.740 0.002 0.000 0.193 188 N C 1.047 176.108 175.510 -0.748 0.000 1.021 188 N CA 1.634 54.329 53.050 -0.592 0.000 0.862 188 N CB -0.145 37.817 38.487 -0.874 0.000 1.018 188 N HN 0.506 nan 8.380 nan 0.000 0.429 189 F N -1.118 118.822 119.950 -0.017 0.000 2.856 189 F HA 0.301 4.829 4.527 0.002 0.000 0.338 189 F C 0.241 176.024 175.800 -0.029 0.000 1.100 189 F CA -0.715 57.276 58.000 -0.017 0.000 1.150 189 F CB 0.940 39.933 39.000 -0.012 0.000 1.101 189 F HN -0.283 nan 8.300 nan 0.000 0.548 190 D N 1.157 121.594 120.400 0.062 0.000 2.192 190 D HA 0.257 4.898 4.640 0.002 0.000 0.246 190 D C -0.527 175.743 176.300 -0.050 0.000 1.042 190 D CA 0.112 54.118 54.000 0.011 0.000 0.847 190 D CB 1.723 42.520 40.800 -0.006 0.000 1.186 190 D HN 0.284 nan 8.370 nan 0.000 0.461 191 D N 0.501 120.865 120.400 -0.059 0.000 2.567 191 D HA 0.053 4.694 4.640 0.002 0.000 0.268 191 D C 0.520 176.758 176.300 -0.104 0.000 1.448 191 D CA -0.258 53.688 54.000 -0.090 0.000 0.811 191 D CB -0.055 40.707 40.800 -0.063 0.000 1.192 191 D HN 0.068 nan 8.370 nan 0.000 0.488 192 N N 0.548 119.195 118.700 -0.088 0.000 2.376 192 N HA -0.073 4.668 4.740 0.002 0.000 0.177 192 N C 1.435 176.910 175.510 -0.060 0.000 1.024 192 N CA 0.562 53.563 53.050 -0.082 0.000 0.893 192 N CB 0.183 38.641 38.487 -0.049 0.000 0.980 192 N HN 0.074 nan 8.380 nan 0.000 0.439 193 Q N 1.358 121.120 119.800 -0.064 0.000 2.084 193 Q HA -0.168 4.174 4.340 0.002 0.000 0.215 193 Q C 1.846 177.838 176.000 -0.013 0.000 1.020 193 Q CA 1.755 57.530 55.803 -0.045 0.000 0.887 193 Q CB -0.172 28.520 28.738 -0.077 0.000 0.975 193 Q HN 0.211 nan 8.270 nan 0.000 0.413 194 R N 0.273 120.765 120.500 -0.014 0.000 2.120 194 R HA -0.086 4.255 4.340 0.002 0.000 0.234 194 R C 1.979 178.357 176.300 0.130 0.000 1.123 194 R CA 1.357 57.483 56.100 0.044 0.000 0.975 194 R CB -0.369 29.958 30.300 0.045 0.000 0.866 194 R HN 0.392 nan 8.270 nan 0.000 0.446 195 K N 0.346 120.781 120.400 0.059 0.000 2.228 195 K HA 0.074 4.395 4.320 0.002 0.000 0.202 195 K C 2.052 178.727 176.600 0.123 0.000 1.051 195 K CA 0.623 56.967 56.287 0.094 0.000 0.960 195 K CB 0.022 32.457 32.500 -0.108 0.000 0.743 195 K HN 0.102 nan 8.250 nan 0.000 0.458 196 L N 1.009 122.272 121.223 0.068 0.000 2.341 196 L HA -0.044 4.297 4.340 0.002 0.000 0.214 196 L C 2.244 179.156 176.870 0.070 0.000 1.115 196 L CA 0.499 55.376 54.840 0.061 0.000 0.820 196 L CB -0.363 41.713 42.059 0.029 0.000 0.944 196 L HN 0.316 nan 8.230 nan 0.000 0.452 197 N N 0.870 119.616 118.700 0.077 0.000 2.171 197 N HA -0.178 4.563 4.740 0.002 0.000 0.184 197 N C 2.049 177.624 175.510 0.109 0.000 1.021 197 N CA 0.821 53.916 53.050 0.075 0.000 0.854 197 N CB 0.194 38.714 38.487 0.056 0.000 0.994 197 N HN 0.173 nan 8.380 nan 0.000 0.426 198 L N 2.122 123.451 121.223 0.176 0.000 1.990 198 L HA -0.226 4.115 4.340 0.002 0.000 0.213 198 L C 2.012 178.986 176.870 0.173 0.000 1.072 198 L CA 2.319 57.297 54.840 0.230 0.000 0.755 198 L CB -1.167 41.127 42.059 0.392 0.000 0.889 198 L HN 0.223 nan 8.230 nan 0.000 0.432 199 D N -1.209 119.281 120.400 0.151 0.000 2.149 199 D HA -0.289 4.352 4.640 0.002 0.000 0.198 199 D C 2.103 178.454 176.300 0.085 0.000 0.990 199 D CA 1.479 55.546 54.000 0.112 0.000 0.839 199 D CB -0.196 40.660 40.800 0.093 0.000 0.948 199 D HN 0.653 nan 8.370 nan 0.000 0.460 200 E N -0.378 119.867 120.200 0.075 0.000 2.158 200 E HA -0.113 4.239 4.350 0.002 0.000 0.191 200 E C 2.209 178.839 176.600 0.050 0.000 0.982 200 E CA 0.337 56.768 56.400 0.053 0.000 0.823 200 E CB -0.037 29.689 29.700 0.043 0.000 0.766 200 E HN 0.403 nan 8.360 nan 0.000 0.468 201 L N 0.702 121.963 121.223 0.064 0.000 2.017 201 L HA -0.172 4.169 4.340 0.002 0.000 0.208 201 L C 2.590 179.498 176.870 0.063 0.000 1.073 201 L CA 1.003 55.876 54.840 0.056 0.000 0.745 201 L CB -0.335 41.763 42.059 0.065 0.000 0.894 201 L HN 0.225 nan 8.230 nan 0.000 0.432 202 I N -0.706 119.924 120.570 0.100 0.000 2.286 202 I HA -0.272 3.900 4.170 0.002 0.000 0.248 202 I C 2.649 178.805 176.117 0.066 0.000 1.115 202 I CA 0.934 62.308 61.300 0.124 0.000 1.392 202 I CB -0.277 37.829 38.000 0.177 0.000 1.065 202 I HN 0.370 nan 8.210 nan 0.000 0.418 203 Q N 0.330 120.160 119.800 0.051 0.000 2.167 203 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 203 Q C 2.345 178.345 176.000 -0.001 0.000 0.970 203 Q CA 1.859 57.676 55.803 0.024 0.000 0.855 203 Q CB -0.421 28.333 28.738 0.026 0.000 0.911 203 Q HN 0.594 nan 8.270 nan 0.000 0.438 204 S N -1.530 114.171 115.700 0.002 0.000 2.593 204 S HA 0.251 4.723 4.470 0.002 0.000 0.217 204 S C 1.266 175.845 174.600 -0.035 0.000 0.966 204 S CA 0.571 58.764 58.200 -0.011 0.000 0.914 204 S CB 0.407 63.608 63.200 0.001 0.000 0.776 204 S HN 0.435 nan 8.310 nan 0.000 0.523 205 G N 0.539 109.306 108.800 -0.056 0.000 2.148 205 G HA2 -0.016 3.945 3.960 0.002 0.000 0.203 205 G HA3 -0.016 3.945 3.960 0.002 0.000 0.203 205 G C 0.195 175.025 174.900 -0.118 0.000 0.993 205 G CA -0.279 44.753 45.100 -0.113 0.000 0.661 205 G HN 1.242 nan 8.290 nan 0.000 0.518 206 A N -0.113 122.673 122.820 -0.056 0.000 2.524 206 A HA 0.577 4.899 4.320 0.002 0.000 0.250 206 A C 1.139 178.701 177.584 -0.037 0.000 1.078 206 A CA 1.308 53.328 52.037 -0.029 0.000 0.761 206 A CB 0.231 19.243 19.000 0.019 0.000 1.012 206 A HN 0.426 nan 8.150 nan 0.000 0.500 207 E N 1.435 121.603 120.200 -0.053 0.000 2.299 207 E HA 0.192 4.543 4.350 0.002 0.000 0.193 207 E C -0.054 176.612 176.600 0.111 0.000 0.998 207 E CA 0.839 57.230 56.400 -0.013 0.000 0.851 207 E CB 0.149 29.806 29.700 -0.071 0.000 0.795 207 E HN 0.713 nan 8.360 nan 0.000 0.492 208 I N 1.156 121.739 120.570 0.021 0.000 2.686 208 I HA 0.335 4.506 4.170 0.002 0.000 0.295 208 I C -0.808 175.304 176.117 -0.007 0.000 1.114 208 I CA -1.184 60.100 61.300 -0.026 0.000 1.038 208 I CB 2.315 40.255 38.000 -0.101 0.000 1.238 208 I HN -0.100 nan 8.210 nan 0.000 0.420 209 I N 0.586 121.148 120.570 -0.014 0.000 2.530 209 I HA 0.628 4.799 4.170 0.002 0.000 0.297 209 I C -1.233 174.834 176.117 -0.083 0.000 1.011 209 I CA -0.428 60.850 61.300 -0.037 0.000 1.107 209 I CB 2.051 40.048 38.000 -0.005 0.000 1.285 209 I HN 0.403 nan 8.210 nan 0.000 0.436 210 D N 6.537 126.872 120.400 -0.108 0.000 2.461 210 D HA 0.496 5.137 4.640 0.002 0.000 0.240 210 D C -0.658 175.542 176.300 -0.166 0.000 1.094 210 D CA -0.301 53.625 54.000 -0.123 0.000 0.868 210 D CB 1.027 41.757 40.800 -0.116 0.000 1.062 210 D HN 0.523 nan 8.370 nan 0.000 0.530 211 I N 2.554 123.006 120.570 -0.196 0.000 2.365 211 I HA 0.615 4.786 4.170 0.002 0.000 0.291 211 I C 1.012 177.012 176.117 -0.194 0.000 1.004 211 I CA -0.463 60.669 61.300 -0.279 0.000 1.311 211 I CB 1.787 39.570 38.000 -0.361 0.000 1.401 211 I HN 0.367 nan 8.210 nan 0.000 0.491 212 G N 3.184 111.873 108.800 -0.186 0.000 2.706 212 G HA2 0.591 4.552 3.960 0.002 0.000 0.297 212 G HA3 0.591 4.552 3.960 0.002 0.000 0.297 212 G C -0.278 174.561 174.900 -0.101 0.000 1.403 212 G CA -0.301 44.731 45.100 -0.114 0.000 0.954 212 G HN 0.693 nan 8.290 nan 0.000 0.500 213 A N 0.706 123.489 122.820 -0.062 0.000 2.382 213 A HA 0.518 4.839 4.320 0.002 0.000 0.228 213 A C 0.692 178.266 177.584 -0.017 0.000 1.217 213 A CA 0.229 52.242 52.037 -0.040 0.000 0.923 213 A CB 0.189 19.173 19.000 -0.027 0.000 0.979 213 A HN 0.539 nan 8.150 nan 0.000 0.515 214 E N 0.861 121.053 120.200 -0.013 0.000 2.316 214 E HA 0.360 4.711 4.350 0.002 0.000 0.275 214 E C 0.273 176.873 176.600 0.001 0.000 1.029 214 E CA 0.051 56.451 56.400 0.001 0.000 0.871 214 E CB 0.659 30.365 29.700 0.011 0.000 1.022 214 E HN 0.223 nan 8.360 nan 0.000 0.418 215 S N 2.629 118.330 115.700 0.002 0.000 2.576 215 S HA 0.085 4.556 4.470 0.002 0.000 0.276 215 S C 0.824 175.425 174.600 0.001 0.000 1.339 215 S CA -0.069 58.130 58.200 -0.001 0.000 1.039 215 S CB 0.867 64.063 63.200 -0.006 0.000 0.902 215 S HN 0.653 nan 8.310 nan 0.000 0.516 216 T N 2.830 117.382 114.554 -0.003 0.000 2.978 216 T HA 0.087 4.439 4.350 0.002 0.000 0.262 216 T C 0.534 175.211 174.700 -0.037 0.000 1.063 216 T CA 0.528 62.619 62.100 -0.014 0.000 1.140 216 T CB -0.146 68.717 68.868 -0.010 0.000 0.886 216 T HN 0.547 nan 8.240 nan 0.000 0.470 217 K N 3.314 123.696 120.400 -0.030 0.000 2.472 217 K HA 0.014 4.335 4.320 0.002 0.000 0.280 217 K C -1.601 174.978 176.600 -0.036 0.000 1.028 217 K CA -1.443 54.822 56.287 -0.037 0.000 1.045 217 K CB 0.710 33.194 32.500 -0.028 0.000 0.902 217 K HN 0.005 nan 8.250 nan 0.000 0.478 218 P HA -0.113 nan 4.420 nan 0.000 0.220 218 P C -0.212 177.073 177.300 -0.025 0.000 1.148 218 P CA 1.108 64.184 63.100 -0.040 0.000 0.803 218 P CB 0.324 31.993 31.700 -0.051 0.000 0.782 219 D N -0.344 120.041 120.400 -0.025 0.000 2.340 219 D HA 0.135 4.776 4.640 0.002 0.000 0.220 219 D C 0.919 177.209 176.300 -0.017 0.000 1.039 219 D CA 0.090 54.078 54.000 -0.019 0.000 0.866 219 D CB -0.110 40.678 40.800 -0.020 0.000 0.913 219 D HN 0.096 nan 8.370 nan 0.000 0.523 220 A N 1.272 124.082 122.820 -0.017 0.000 2.561 220 A HA -0.002 4.319 4.320 0.002 0.000 0.234 220 A C 0.604 178.181 177.584 -0.012 0.000 1.055 220 A CA 0.196 52.224 52.037 -0.015 0.000 0.756 220 A CB 0.243 19.235 19.000 -0.013 0.000 0.986 220 A HN -0.001 nan 8.150 nan 0.000 0.505 221 K N 1.961 122.352 120.400 -0.014 0.000 2.258 221 K HA 0.351 4.673 4.320 0.002 0.000 0.264 221 K C -2.412 174.183 176.600 -0.008 0.000 1.007 221 K CA -1.140 55.140 56.287 -0.012 0.000 0.941 221 K CB -0.150 32.340 32.500 -0.017 0.000 0.966 221 K HN 0.467 nan 8.250 nan 0.000 0.480 222 P HA 0.089 nan 4.420 nan 0.000 0.271 222 P C -0.593 176.708 177.300 0.001 0.000 1.216 222 P CA -0.203 62.898 63.100 0.002 0.000 0.771 222 P CB 0.341 32.044 31.700 0.004 0.000 0.864 223 I N -1.045 119.529 120.570 0.006 0.000 2.525 223 I HA 0.591 4.762 4.170 0.002 0.000 0.301 223 I C 0.460 176.588 176.117 0.019 0.000 0.992 223 I CA -0.931 60.374 61.300 0.009 0.000 1.162 223 I CB 1.911 39.917 38.000 0.009 0.000 1.332 223 I HN 0.284 nan 8.210 nan 0.000 0.458 224 S N 4.344 120.058 115.700 0.023 0.000 2.626 224 S HA 0.360 4.831 4.470 0.002 0.000 0.257 224 S C 0.952 175.580 174.600 0.047 0.000 1.288 224 S CA -0.531 57.687 58.200 0.030 0.000 0.980 224 S CB 1.027 64.244 63.200 0.029 0.000 0.975 224 S HN 0.721 nan 8.310 nan 0.000 0.577 225 I N 0.656 121.254 120.570 0.047 0.000 2.202 225 I HA -0.124 4.047 4.170 0.002 0.000 0.242 225 I C 2.938 179.123 176.117 0.112 0.000 1.091 225 I CA 1.442 62.781 61.300 0.065 0.000 1.368 225 I CB -0.426 37.596 38.000 0.035 0.000 1.058 225 I HN 0.771 nan 8.210 nan 0.000 0.410 226 E N 0.810 121.067 120.200 0.094 0.000 2.051 226 E HA -0.266 4.085 4.350 0.002 0.000 0.192 226 E C 2.101 178.810 176.600 0.182 0.000 0.991 226 E CA 1.751 58.238 56.400 0.144 0.000 0.799 226 E CB -0.037 29.718 29.700 0.091 0.000 0.748 226 E HN 0.622 nan 8.360 nan 0.000 0.449 227 E N 0.615 120.880 120.200 0.109 0.000 2.106 227 E HA -0.230 4.121 4.350 0.002 0.000 0.192 227 E C 2.012 178.660 176.600 0.080 0.000 0.984 227 E CA 1.173 57.622 56.400 0.082 0.000 0.806 227 E CB -0.254 29.472 29.700 0.044 0.000 0.750 227 E HN 0.232 nan 8.360 nan 0.000 0.458 228 E N 0.729 120.983 120.200 0.090 0.000 2.051 228 E HA -0.221 4.130 4.350 0.002 0.000 0.192 228 E C 1.921 178.583 176.600 0.104 0.000 0.991 228 E CA 1.235 57.681 56.400 0.078 0.000 0.799 228 E CB -0.335 29.410 29.700 0.076 0.000 0.748 228 E HN 0.363 nan 8.360 nan 0.000 0.449 229 F N 1.597 121.567 119.950 0.033 0.000 2.161 229 F HA -0.198 4.331 4.527 0.002 0.000 0.300 229 F C 1.816 177.653 175.800 0.062 0.000 1.089 229 F CA 1.668 59.697 58.000 0.048 0.000 1.282 229 F CB -0.283 38.745 39.000 0.047 0.000 1.010 229 F HN 0.042 nan 8.300 nan 0.000 0.485 230 N N 0.966 119.653 118.700 -0.021 0.000 2.084 230 N HA -0.153 4.588 4.740 0.002 0.000 0.190 230 N C 1.781 177.218 175.510 -0.121 0.000 1.030 230 N CA 1.355 54.340 53.050 -0.107 0.000 0.849 230 N CB -0.366 38.160 38.487 0.066 0.000 1.012 230 N HN 0.237 nan 8.380 nan 0.000 0.423 231 K N 1.185 121.555 120.400 -0.049 0.000 2.001 231 K HA -0.099 4.223 4.320 0.002 0.000 0.214 231 K C 2.261 178.832 176.600 -0.048 0.000 1.050 231 K CA 0.927 57.197 56.287 -0.027 0.000 0.934 231 K CB -1.025 31.468 32.500 -0.013 0.000 0.718 231 K HN 0.249 nan 8.250 nan 0.000 0.443 232 L N 1.109 122.274 121.223 -0.096 0.000 2.046 232 L HA -0.200 4.141 4.340 0.002 0.000 0.208 232 L C 2.411 179.206 176.870 -0.125 0.000 1.077 232 L CA 1.390 56.174 54.840 -0.092 0.000 0.747 232 L CB -0.639 41.369 42.059 -0.084 0.000 0.896 232 L HN 0.228 nan 8.230 nan 0.000 0.432 233 N N -0.079 118.432 118.700 -0.314 0.000 2.120 233 N HA -0.216 4.525 4.740 0.002 0.000 0.188 233 N C 1.837 177.289 175.510 -0.098 0.000 1.024 233 N CA 1.287 54.157 53.050 -0.300 0.000 0.852 233 N CB 0.024 38.042 38.487 -0.781 0.000 1.003 233 N HN 0.172 nan 8.380 nan 0.000 0.424 234 E N -0.297 119.863 120.200 -0.066 0.000 2.058 234 E HA -0.194 4.157 4.350 0.002 0.000 0.194 234 E C 1.783 178.448 176.600 0.108 0.000 0.997 234 E CA 0.804 57.221 56.400 0.029 0.000 0.801 234 E CB -0.581 29.139 29.700 0.033 0.000 0.746 234 E HN 0.488 nan 8.360 nan 0.000 0.450 235 F N 1.271 121.213 119.950 -0.014 0.000 2.102 235 F HA -0.156 4.372 4.527 0.002 0.000 0.298 235 F C 2.285 178.128 175.800 0.072 0.000 1.105 235 F CA 1.117 59.154 58.000 0.062 0.000 1.239 235 F CB -0.207 38.792 39.000 -0.001 0.000 0.991 235 F HN -0.069 nan 8.300 nan 0.000 0.474 236 L N -0.033 121.219 121.223 0.048 0.000 2.079 236 L HA -0.210 4.131 4.340 0.002 0.000 0.210 236 L C 2.450 179.248 176.870 -0.120 0.000 1.081 236 L CA 1.269 55.998 54.840 -0.185 0.000 0.752 236 L CB -0.721 40.930 42.059 -0.681 0.000 0.896 236 L HN 0.149 nan 8.230 nan 0.000 0.433 237 E N -0.659 119.522 120.200 -0.031 0.000 2.152 237 E HA -0.226 4.125 4.350 0.002 0.000 0.192 237 E C 1.925 178.537 176.600 0.020 0.000 0.983 237 E CA 1.094 57.532 56.400 0.063 0.000 0.818 237 E CB -0.196 29.568 29.700 0.107 0.000 0.758 237 E HN 0.534 nan 8.360 nan 0.000 0.467 238 Y N 0.262 120.497 120.300 -0.108 0.000 2.263 238 Y HA -0.161 4.390 4.550 0.002 0.000 0.292 238 Y C 2.077 177.869 175.900 -0.180 0.000 1.130 238 Y CA 1.071 59.080 58.100 -0.152 0.000 1.179 238 Y CB -0.614 37.726 38.460 -0.200 0.000 0.998 238 Y HN -0.016 nan 8.280 nan 0.000 0.532 239 F N 1.285 120.812 119.950 -0.705 0.000 2.095 239 F HA -0.194 4.335 4.527 0.002 0.000 0.298 239 F C 2.295 177.843 175.800 -0.421 0.000 1.104 239 F CA 2.156 59.764 58.000 -0.654 0.000 1.232 239 F CB -0.274 38.449 39.000 -0.462 0.000 0.987 239 F HN -0.076 nan 8.300 nan 0.000 0.475 240 K N 0.060 120.359 120.400 -0.168 0.000 2.063 240 K HA -0.209 4.112 4.320 0.002 0.000 0.208 240 K C 2.294 178.744 176.600 -0.250 0.000 1.048 240 K CA 1.815 57.997 56.287 -0.175 0.000 0.928 240 K CB -0.468 32.017 32.500 -0.024 0.000 0.713 240 K HN 0.430 nan 8.250 nan 0.000 0.442 241 S N 0.775 116.324 115.700 -0.251 0.000 2.402 241 S HA -0.127 4.344 4.470 0.002 0.000 0.229 241 S C 1.789 176.209 174.600 -0.300 0.000 1.021 241 S CA 0.789 58.858 58.200 -0.219 0.000 0.974 241 S CB -0.052 63.062 63.200 -0.143 0.000 0.800 241 S HN 0.190 nan 8.310 nan 0.000 0.484 242 Q N 0.341 119.850 119.800 -0.484 0.000 2.425 242 Q HA 0.296 4.637 4.340 0.002 0.000 0.204 242 Q C 1.784 177.513 176.000 -0.452 0.000 0.933 242 Q CA 0.010 55.531 55.803 -0.470 0.000 0.939 242 Q CB -0.547 27.822 28.738 -0.615 0.000 1.044 242 Q HN 0.411 nan 8.270 nan 0.000 0.513 243 L N 0.824 121.744 121.223 -0.505 0.000 2.064 243 L HA -0.218 4.123 4.340 0.002 0.000 0.216 243 L C 1.966 178.640 176.870 -0.327 0.000 1.077 243 L CA 2.227 56.772 54.840 -0.493 0.000 0.766 243 L CB -0.895 40.926 42.059 -0.398 0.000 0.890 243 L HN 0.185 nan 8.230 nan 0.000 0.435 244 A N -2.068 120.606 122.820 -0.244 0.000 2.238 244 A HA -0.034 4.287 4.320 0.002 0.000 0.208 244 A C 1.849 179.347 177.584 -0.144 0.000 1.177 244 A CA 0.971 52.904 52.037 -0.173 0.000 0.804 244 A CB -0.634 18.286 19.000 -0.134 0.000 0.823 244 A HN 0.639 nan 8.150 nan 0.000 0.482 245 N N -0.813 117.784 118.700 -0.171 0.000 2.325 245 N HA 0.226 4.968 4.740 0.002 0.000 0.182 245 N C -0.352 175.090 175.510 -0.114 0.000 1.088 245 N CA -0.258 52.717 53.050 -0.126 0.000 0.879 245 N CB 0.229 38.641 38.487 -0.126 0.000 0.983 245 N HN 0.348 nan 8.380 nan 0.000 0.471 246 L N 1.981 123.108 121.223 -0.160 0.000 2.380 246 L HA 0.184 4.525 4.340 0.002 0.000 0.273 246 L C 1.679 178.516 176.870 -0.056 0.000 1.138 246 L CA -0.274 54.494 54.840 -0.119 0.000 0.832 246 L CB 0.824 42.764 42.059 -0.199 0.000 1.124 246 L HN 0.176 nan 8.230 nan 0.000 0.454 247 I N 0.863 121.439 120.570 0.010 0.000 2.439 247 I HA -0.094 4.077 4.170 0.002 0.000 0.251 247 I C 0.273 176.457 176.117 0.112 0.000 1.139 247 I CA 1.043 62.376 61.300 0.054 0.000 1.438 247 I CB -0.165 37.877 38.000 0.070 0.000 1.085 247 I HN 0.470 nan 8.210 nan 0.000 0.427 248 Y N 2.081 122.366 120.300 -0.026 0.000 2.396 248 Y HA 0.467 5.018 4.550 0.003 0.000 0.332 248 Y C -0.680 175.209 175.900 -0.019 0.000 1.034 248 Y CA -1.507 56.581 58.100 -0.020 0.000 1.057 248 Y CB 1.086 39.540 38.460 -0.010 0.000 1.220 248 Y HN -0.135 nan 8.280 nan 0.000 0.440 249 K N 8.954 128.910 120.400 -0.741 0.000 2.284 249 K HA 0.361 4.683 4.320 0.002 0.000 0.287 249 K C -2.879 173.192 176.600 -0.882 0.000 1.081 249 K CA -1.791 54.133 56.287 -0.604 0.000 0.910 249 K CB 0.852 33.135 32.500 -0.363 0.000 1.088 249 K HN 0.478 nan 8.250 nan 0.000 0.478 250 P HA 0.186 nan 4.420 nan 0.000 0.278 250 P C -0.183 177.107 177.300 -0.016 0.000 1.258 250 P CA -0.507 62.502 63.100 -0.153 0.000 0.811 250 P CB 0.765 32.589 31.700 0.206 0.000 1.063 251 L N 0.608 121.788 121.223 -0.072 0.000 2.456 251 L HA 0.191 4.532 4.340 0.002 0.000 0.272 251 L C 0.345 177.174 176.870 -0.069 0.000 1.189 251 L CA -0.416 54.324 54.840 -0.167 0.000 0.846 251 L CB 0.166 41.889 42.059 -0.559 0.000 1.111 251 L HN 0.082 nan 8.230 nan 0.000 0.475 252 V N 2.270 122.171 119.914 -0.022 0.000 2.427 252 V HA 0.306 4.427 4.120 0.002 0.000 0.286 252 V C 0.162 176.268 176.094 0.019 0.000 1.034 252 V CA -0.287 61.977 62.300 -0.060 0.000 0.893 252 V CB 1.665 33.398 31.823 -0.150 0.000 0.982 252 V HN 0.810 nan 8.190 nan 0.000 0.452 253 S N 5.082 120.771 115.700 -0.018 0.000 2.472 253 S HA 0.692 5.163 4.470 0.002 0.000 0.303 253 S C -0.764 173.801 174.600 -0.058 0.000 1.099 253 S CA -0.672 57.520 58.200 -0.012 0.000 1.077 253 S CB 0.778 63.964 63.200 -0.023 0.000 1.031 253 S HN 0.465 nan 8.310 nan 0.000 0.487 254 I N 4.087 124.630 120.570 -0.045 0.000 2.354 254 I HA 0.355 4.526 4.170 0.002 0.000 0.292 254 I C -0.138 175.945 176.117 -0.057 0.000 0.989 254 I CA -0.602 60.667 61.300 -0.051 0.000 1.188 254 I CB 1.410 39.399 38.000 -0.018 0.000 1.342 254 I HN 0.641 nan 8.210 nan 0.000 0.457 255 D N 5.048 125.407 120.400 -0.068 0.000 2.473 255 D HA 0.347 4.988 4.640 0.002 0.000 0.226 255 D C -0.482 175.795 176.300 -0.038 0.000 1.089 255 D CA 0.143 54.104 54.000 -0.065 0.000 0.883 255 D CB 0.855 41.610 40.800 -0.075 0.000 1.029 255 D HN 0.603 nan 8.370 nan 0.000 0.517 256 T N 1.604 116.145 114.554 -0.022 0.000 2.843 256 T HA 0.421 4.772 4.350 0.002 0.000 0.302 256 T C 0.514 175.220 174.700 0.011 0.000 1.232 256 T CA -0.647 61.455 62.100 0.004 0.000 1.009 256 T CB 1.083 69.966 68.868 0.026 0.000 1.254 256 T HN 0.440 nan 8.240 nan 0.000 0.504 257 R N 1.007 121.522 120.500 0.024 0.000 2.446 257 R HA 0.420 4.761 4.340 0.002 0.000 0.254 257 R C -0.110 176.215 176.300 0.042 0.000 0.918 257 R CA -0.479 55.639 56.100 0.031 0.000 1.069 257 R CB 0.288 30.606 30.300 0.031 0.000 1.194 257 R HN 0.226 nan 8.270 nan 0.000 0.534 258 K N 1.521 121.948 120.400 0.044 0.000 2.253 258 K HA 0.133 4.454 4.320 0.002 0.000 0.277 258 K C 0.439 177.067 176.600 0.046 0.000 1.053 258 K CA -0.442 55.871 56.287 0.043 0.000 0.892 258 K CB 2.058 34.584 32.500 0.043 0.000 1.102 258 K HN -0.085 nan 8.250 nan 0.000 0.469 259 L N 3.382 124.628 121.223 0.039 0.000 2.043 259 L HA -0.247 4.094 4.340 0.002 0.000 0.212 259 L C 1.385 178.273 176.870 0.029 0.000 1.075 259 L CA 2.110 56.969 54.840 0.032 0.000 0.752 259 L CB -0.082 41.987 42.059 0.017 0.000 0.891 259 L HN 0.641 nan 8.230 nan 0.000 0.432 260 E N -1.266 118.949 120.200 0.024 0.000 2.216 260 E HA -0.102 4.249 4.350 0.002 0.000 0.192 260 E C 2.146 178.762 176.600 0.025 0.000 0.988 260 E CA 1.039 57.446 56.400 0.012 0.000 0.834 260 E CB -0.144 29.554 29.700 -0.003 0.000 0.772 260 E HN 0.385 nan 8.360 nan 0.000 0.479 261 V N 0.783 120.732 119.914 0.058 0.000 2.307 261 V HA -0.289 3.832 4.120 0.002 0.000 0.245 261 V C 2.129 178.293 176.094 0.116 0.000 1.045 261 V CA 1.775 64.141 62.300 0.111 0.000 1.024 261 V CB -0.421 31.470 31.823 0.114 0.000 0.651 261 V HN 0.313 nan 8.190 nan 0.000 0.449 262 M N -0.650 118.996 119.600 0.077 0.000 2.065 262 M HA -0.294 4.187 4.480 0.002 0.000 0.259 262 M C 2.365 178.686 176.300 0.034 0.000 1.069 262 M CA 2.090 57.425 55.300 0.058 0.000 1.110 262 M CB -0.648 31.984 32.600 0.054 0.000 1.328 262 M HN 0.322 nan 8.290 nan 0.000 0.405 263 Q N 0.407 120.228 119.800 0.034 0.000 2.045 263 Q HA -0.226 4.115 4.340 0.002 0.000 0.206 263 Q C 2.055 178.068 176.000 0.022 0.000 0.991 263 Q CA 1.808 57.630 55.803 0.032 0.000 0.851 263 Q CB -0.235 28.519 28.738 0.027 0.000 0.911 263 Q HN 0.520 nan 8.270 nan 0.000 0.418 264 K N -0.069 120.339 120.400 0.014 0.000 2.057 264 K HA -0.081 4.241 4.320 0.002 0.000 0.206 264 K C 2.023 178.735 176.600 0.187 0.000 1.050 264 K CA 0.784 57.063 56.287 -0.013 0.000 0.935 264 K CB 0.032 32.355 32.500 -0.295 0.000 0.715 264 K HN 0.129 nan 8.250 nan 0.000 0.439 265 I N 1.334 122.059 120.570 0.258 0.000 2.315 265 I HA -0.202 3.969 4.170 0.002 0.000 0.248 265 I C 2.113 178.328 176.117 0.164 0.000 1.117 265 I CA 1.451 62.935 61.300 0.306 0.000 1.404 265 I CB -0.700 37.431 38.000 0.219 0.000 1.071 265 I HN 0.178 nan 8.210 nan 0.000 0.419 266 L N 0.294 121.506 121.223 -0.020 0.000 2.072 266 L HA -0.102 4.239 4.340 0.002 0.000 0.205 266 L C 2.794 179.556 176.870 -0.179 0.000 1.079 266 L CA 1.086 55.765 54.840 -0.268 0.000 0.752 266 L CB -0.737 40.859 42.059 -0.772 0.000 0.906 266 L HN 0.135 nan 8.230 nan 0.000 0.436 267 A N 0.111 122.905 122.820 -0.044 0.000 1.958 267 A HA -0.293 4.028 4.320 0.002 0.000 0.221 267 A C 2.353 180.025 177.584 0.146 0.000 1.178 267 A CA 2.236 54.358 52.037 0.142 0.000 0.642 267 A CB -0.399 18.665 19.000 0.106 0.000 0.816 267 A HN 0.337 nan 8.150 nan 0.000 0.453 268 K N -2.794 117.619 120.400 0.022 0.000 2.352 268 K HA 0.095 4.416 4.320 0.002 0.000 0.194 268 K C 0.430 176.779 176.600 -0.418 0.000 1.038 268 K CA 0.625 56.795 56.287 -0.195 0.000 1.023 268 K CB 0.139 32.466 32.500 -0.288 0.000 0.840 268 K HN 0.730 nan 8.250 nan 0.000 0.519 269 H N -2.371 116.731 119.070 0.053 0.000 3.480 269 H HA 0.048 4.606 4.556 0.002 0.000 0.257 269 H C 0.785 176.094 175.328 -0.031 0.000 1.196 269 H CA 0.063 56.110 56.048 -0.002 0.000 1.100 269 H CB 0.448 30.233 29.762 0.039 0.000 1.683 269 H HN 0.286 nan 8.280 nan 0.000 0.702 270 H N 0.587 119.707 119.070 0.083 0.000 2.460 270 H HA -0.177 4.380 4.556 0.002 0.000 0.297 270 H C 1.653 177.094 175.328 0.189 0.000 1.103 270 H CA 1.675 57.764 56.048 0.069 0.000 1.292 270 H CB -0.075 29.689 29.762 0.003 0.000 1.376 270 H HN 0.441 nan 8.280 nan 0.000 0.531 271 D N 2.109 122.260 120.400 -0.414 0.000 2.190 271 D HA -0.213 4.428 4.640 0.002 0.000 0.200 271 D C 1.703 178.021 176.300 0.030 0.000 0.992 271 D CA 1.938 55.821 54.000 -0.195 0.000 0.854 271 D CB -0.372 40.277 40.800 -0.253 0.000 0.936 271 D HN 0.835 nan 8.370 nan 0.000 0.462 272 I N -2.856 117.804 120.570 0.150 0.000 4.082 272 I HA 0.335 4.506 4.170 0.002 0.000 0.337 272 I C 0.491 176.853 176.117 0.408 0.000 1.352 272 I CA -0.578 60.895 61.300 0.288 0.000 1.097 272 I CB 0.143 38.300 38.000 0.261 0.000 1.048 272 I HN -0.238 nan 8.210 nan 0.000 0.393 273 I N 0.811 121.601 120.570 0.367 0.000 2.359 273 I HA 0.154 4.325 4.170 0.002 0.000 0.294 273 I C 0.185 176.478 176.117 0.293 0.000 0.987 273 I CA -0.450 61.006 61.300 0.260 0.000 1.225 273 I CB 1.826 39.921 38.000 0.158 0.000 1.366 273 I HN 0.289 nan 8.210 nan 0.000 0.466 274 W N 7.432 128.650 121.300 -0.136 0.000 2.699 274 W HA 0.304 4.965 4.660 0.002 0.000 0.267 274 W C 0.223 176.651 176.519 -0.152 0.000 1.182 274 W CA 0.098 57.215 57.345 -0.380 0.000 1.453 274 W CB 0.627 29.683 29.460 -0.673 0.000 1.054 274 W HN 0.264 nan 8.180 nan 0.000 0.595 275 M N 1.240 120.830 119.600 -0.017 0.000 2.550 275 M HA 0.381 4.863 4.480 0.002 0.000 0.292 275 M C -1.827 174.442 176.300 -0.051 0.000 1.221 275 M CA -0.755 54.457 55.300 -0.147 0.000 0.873 275 M CB 1.771 34.295 32.600 -0.126 0.000 1.727 275 M HN -0.315 nan 8.290 nan 0.000 0.459 276 I N 3.458 124.003 120.570 -0.042 0.000 2.389 276 I HA 0.315 4.486 4.170 0.002 0.000 0.288 276 I C -0.964 175.057 176.117 -0.160 0.000 0.999 276 I CA -0.497 60.792 61.300 -0.017 0.000 1.129 276 I CB 1.231 39.308 38.000 0.128 0.000 1.288 276 I HN 0.702 nan 8.210 nan 0.000 0.444 277 N N 4.728 123.329 118.700 -0.165 0.000 2.558 277 N HA 0.173 4.914 4.740 0.002 0.000 0.242 277 N C -1.031 174.357 175.510 -0.204 0.000 0.979 277 N CA -0.268 52.640 53.050 -0.236 0.000 0.931 277 N CB 0.773 39.154 38.487 -0.176 0.000 1.122 277 N HN 0.424 nan 8.380 nan 0.000 0.508 278 D N 3.465 123.686 120.400 -0.298 0.000 2.373 278 D HA 0.169 4.811 4.640 0.002 0.000 0.227 278 D C 0.908 177.108 176.300 -0.167 0.000 1.091 278 D CA -0.544 53.353 54.000 -0.172 0.000 0.840 278 D CB 1.369 42.104 40.800 -0.109 0.000 1.060 278 D HN 0.204 nan 8.370 nan 0.000 0.502 279 V N 3.534 123.381 119.914 -0.112 0.000 2.244 279 V HA -0.069 4.052 4.120 0.002 0.000 0.244 279 V C 1.092 177.119 176.094 -0.112 0.000 1.042 279 V CA 1.267 63.481 62.300 -0.142 0.000 1.006 279 V CB -0.211 31.599 31.823 -0.022 0.000 0.641 279 V HN 0.591 nan 8.190 nan 0.000 0.446 280 E N -0.332 119.854 120.200 -0.023 0.000 2.101 280 E HA 0.219 4.570 4.350 0.002 0.000 0.260 280 E C -1.144 175.478 176.600 0.038 0.000 0.897 280 E CA -0.241 56.168 56.400 0.014 0.000 0.744 280 E CB 1.307 31.033 29.700 0.043 0.000 1.140 280 E HN 0.416 nan 8.360 nan 0.000 0.419 281 C N 4.543 123.879 119.300 0.059 0.000 2.593 281 C HA 0.210 4.671 4.460 0.002 0.000 0.409 281 C C 1.128 176.162 174.990 0.074 0.000 1.304 281 C CA -0.187 58.880 59.018 0.081 0.000 2.007 281 C CB -0.703 27.099 27.740 0.104 0.000 2.614 281 C HN 0.857 nan 8.230 nan 0.000 0.585 282 N N 2.501 121.236 118.700 0.059 0.000 3.481 282 N HA 0.049 4.790 4.740 0.002 0.000 0.239 282 N C -0.121 175.405 175.510 0.027 0.000 1.127 282 N CA -0.035 53.042 53.050 0.044 0.000 1.180 282 N CB -0.333 38.177 38.487 0.038 0.000 1.225 282 N HN 0.528 nan 8.380 nan 0.000 0.857 283 N N 1.255 119.966 118.700 0.018 0.000 3.115 283 N HA 0.064 4.805 4.740 0.002 0.000 0.305 283 N C 0.858 176.353 175.510 -0.024 0.000 1.305 283 N CA -0.099 52.949 53.050 -0.004 0.000 1.154 283 N CB 0.224 38.707 38.487 -0.006 0.000 1.454 283 N HN 0.343 nan 8.380 nan 0.000 0.551 284 I N 0.920 121.479 120.570 -0.018 0.000 2.145 284 I HA -0.317 3.854 4.170 0.002 0.000 0.244 284 I C 2.034 178.065 176.117 -0.142 0.000 1.075 284 I CA 1.804 63.076 61.300 -0.047 0.000 1.332 284 I CB 0.152 38.136 38.000 -0.026 0.000 1.033 284 I HN 0.209 nan 8.210 nan 0.000 0.410 285 E N 0.123 120.242 120.200 -0.135 0.000 2.058 285 E HA -0.309 4.042 4.350 0.002 0.000 0.194 285 E C 2.238 178.638 176.600 -0.334 0.000 0.997 285 E CA 1.961 58.208 56.400 -0.255 0.000 0.801 285 E CB -0.354 29.296 29.700 -0.083 0.000 0.746 285 E HN 0.696 nan 8.360 nan 0.000 0.450 286 Q N 0.298 119.994 119.800 -0.173 0.000 2.224 286 Q HA -0.110 4.231 4.340 0.002 0.000 0.203 286 Q C 2.064 177.972 176.000 -0.152 0.000 0.970 286 Q CA 1.029 56.750 55.803 -0.136 0.000 0.865 286 Q CB 0.029 28.728 28.738 -0.065 0.000 0.922 286 Q HN 0.147 nan 8.270 nan 0.000 0.445 287 K N 0.127 120.428 120.400 -0.166 0.000 2.062 287 K HA -0.046 4.275 4.320 0.002 0.000 0.205 287 K C 2.102 178.514 176.600 -0.313 0.000 1.051 287 K CA 0.917 57.096 56.287 -0.180 0.000 0.941 287 K CB -0.093 32.334 32.500 -0.123 0.000 0.719 287 K HN 0.124 nan 8.250 nan 0.000 0.440 288 A N 2.024 124.607 122.820 -0.394 0.000 1.851 288 A HA -0.278 4.043 4.320 0.002 0.000 0.216 288 A C 2.132 179.527 177.584 -0.316 0.000 1.195 288 A CA 1.658 53.438 52.037 -0.429 0.000 0.622 288 A CB -0.752 17.922 19.000 -0.545 0.000 0.831 288 A HN 0.331 nan 8.150 nan 0.000 0.444 289 Q N -0.849 118.733 119.800 -0.363 0.000 2.062 289 Q HA -0.258 4.083 4.340 0.002 0.000 0.209 289 Q C 2.095 178.038 176.000 -0.095 0.000 0.996 289 Q CA 1.657 57.373 55.803 -0.145 0.000 0.859 289 Q CB -0.656 28.022 28.738 -0.101 0.000 0.920 289 Q HN 0.548 nan 8.270 nan 0.000 0.415 290 L N 0.743 121.911 121.223 -0.091 0.000 1.970 290 L HA -0.198 4.143 4.340 0.002 0.000 0.212 290 L C 2.087 178.984 176.870 0.044 0.000 1.071 290 L CA 1.768 56.610 54.840 0.003 0.000 0.751 290 L CB -0.562 41.509 42.059 0.019 0.000 0.889 290 L HN 0.154 nan 8.230 nan 0.000 0.432 291 I N 0.185 120.724 120.570 -0.052 0.000 2.394 291 I HA -0.152 4.019 4.170 0.002 0.000 0.251 291 I C 2.608 178.708 176.117 -0.029 0.000 1.136 291 I CA 1.293 62.570 61.300 -0.039 0.000 1.425 291 I CB -1.315 36.557 38.000 -0.213 0.000 1.079 291 I HN 0.338 nan 8.210 nan 0.000 0.425 292 A N 0.132 122.911 122.820 -0.069 0.000 1.940 292 A HA -0.278 4.043 4.320 0.002 0.000 0.219 292 A C 2.433 179.985 177.584 -0.053 0.000 1.176 292 A CA 1.976 53.985 52.037 -0.047 0.000 0.631 292 A CB -0.614 18.367 19.000 -0.031 0.000 0.814 292 A HN 0.437 nan 8.150 nan 0.000 0.446 293 K N -1.948 118.405 120.400 -0.079 0.000 2.097 293 K HA -0.133 4.188 4.320 0.002 0.000 0.205 293 K C 1.230 177.648 176.600 -0.303 0.000 1.050 293 K CA 1.488 57.651 56.287 -0.207 0.000 0.938 293 K CB -0.224 32.099 32.500 -0.296 0.000 0.718 293 K HN 0.524 nan 8.250 nan 0.000 0.442 294 Y N 0.713 120.978 120.300 -0.060 0.000 2.457 294 Y HA 0.157 4.708 4.550 0.002 0.000 0.263 294 Y C 0.149 176.050 175.900 0.001 0.000 1.164 294 Y CA 0.119 58.188 58.100 -0.051 0.000 1.274 294 Y CB 0.082 38.527 38.460 -0.025 0.000 1.097 294 Y HN 0.216 nan 8.280 nan 0.000 0.523 295 N N 1.521 120.276 118.700 0.091 0.000 2.727 295 N HA -0.185 4.556 4.740 0.002 0.000 0.251 295 N C -1.004 174.544 175.510 0.063 0.000 1.040 295 N CA -0.039 53.047 53.050 0.060 0.000 0.712 295 N CB -0.361 38.163 38.487 0.061 0.000 0.912 295 N HN 0.062 nan 8.380 nan 0.000 0.545 296 K N 0.916 121.341 120.400 0.042 0.000 2.211 296 K HA 0.416 4.737 4.320 0.002 0.000 0.237 296 K C 0.395 176.922 176.600 -0.122 0.000 1.002 296 K CA -0.564 55.701 56.287 -0.038 0.000 0.885 296 K CB 0.807 33.322 32.500 0.026 0.000 1.136 296 K HN 0.079 nan 8.250 nan 0.000 0.448 297 K N 0.753 120.968 120.400 -0.309 0.000 2.138 297 K HA 0.246 4.567 4.320 0.002 0.000 0.251 297 K C -0.375 176.221 176.600 -0.008 0.000 1.015 297 K CA -0.248 55.883 56.287 -0.258 0.000 0.917 297 K CB 0.283 32.405 32.500 -0.630 0.000 1.021 297 K HN 0.515 nan 8.250 nan 0.000 0.485 298 Y N -0.906 119.352 120.300 -0.070 0.000 2.571 298 Y HA 0.336 4.888 4.550 0.002 0.000 0.341 298 Y C -1.294 174.629 175.900 0.038 0.000 1.076 298 Y CA -0.931 57.148 58.100 -0.034 0.000 1.029 298 Y CB 1.724 40.166 38.460 -0.031 0.000 1.308 298 Y HN 0.208 nan 8.280 nan 0.000 0.461 299 V N 5.943 125.593 119.914 -0.441 0.000 2.604 299 V HA 0.479 4.601 4.120 0.002 0.000 0.305 299 V C -0.475 175.427 176.094 -0.320 0.000 1.043 299 V CA -0.839 61.310 62.300 -0.251 0.000 0.888 299 V CB 1.755 33.417 31.823 -0.269 0.000 0.995 299 V HN 0.564 nan 8.190 nan 0.000 0.429 300 I N 5.547 126.084 120.570 -0.055 0.000 2.330 300 I HA 0.417 4.589 4.170 0.002 0.000 0.286 300 I C -0.522 175.606 176.117 0.019 0.000 1.025 300 I CA -0.359 60.945 61.300 0.007 0.000 1.197 300 I CB 1.030 39.087 38.000 0.096 0.000 1.358 300 I HN 0.359 nan 8.210 nan 0.000 0.467 301 I N 4.490 125.036 120.570 -0.039 0.000 2.488 301 I HA 0.219 4.390 4.170 0.002 0.000 0.299 301 I C 0.482 176.654 176.117 0.090 0.000 0.984 301 I CA -0.390 60.859 61.300 -0.085 0.000 1.250 301 I CB 1.000 38.815 38.000 -0.308 0.000 1.389 301 I HN 0.610 nan 8.210 nan 0.000 0.488 302 H N 5.411 124.438 119.070 -0.070 0.000 2.800 302 H HA 0.167 4.724 4.556 0.002 0.000 0.291 302 H C -0.362 174.847 175.328 -0.198 0.000 1.076 302 H CA -0.296 55.716 56.048 -0.060 0.000 1.452 302 H CB 0.660 30.373 29.762 -0.080 0.000 1.461 302 H HN 0.757 nan 8.280 nan 0.000 0.488 318 A N 0.585 123.530 122.820 0.207 0.000 2.019 318 A HA -0.145 4.177 4.320 0.002 0.000 0.219 318 A C 2.009 179.654 177.584 0.102 0.000 1.164 318 A CA 1.257 53.402 52.037 0.180 0.000 0.644 318 A CB -0.523 18.629 19.000 0.255 0.000 0.805 318 A HN 0.443 nan 8.150 nan 0.000 0.449 319 I N -0.654 119.967 120.570 0.085 0.000 2.162 319 I HA -0.171 4.000 4.170 0.002 0.000 0.238 319 I C 1.525 177.627 176.117 -0.026 0.000 1.076 319 I CA 2.143 63.434 61.300 -0.014 0.000 1.353 319 I CB -2.014 35.957 38.000 -0.049 0.000 1.063 319 I HN 0.178 nan 8.210 nan 0.000 0.408 320 D N 1.928 122.330 120.400 0.003 0.000 2.133 320 D HA -0.194 4.447 4.640 0.002 0.000 0.195 320 D C 2.035 178.322 176.300 -0.021 0.000 0.997 320 D CA 1.542 55.535 54.000 -0.011 0.000 0.840 320 D CB -0.233 40.574 40.800 0.010 0.000 0.947 320 D HN 0.392 nan 8.370 nan 0.000 0.452 321 N N 0.181 118.880 118.700 -0.001 0.000 2.106 321 N HA -0.099 4.643 4.740 0.002 0.000 0.188 321 N C 1.983 177.430 175.510 -0.104 0.000 1.029 321 N CA 0.648 53.698 53.050 0.001 0.000 0.848 321 N CB -0.445 38.076 38.487 0.056 0.000 1.007 321 N HN 0.113 nan 8.380 nan 0.000 0.423 322 V N 1.365 121.162 119.914 -0.196 0.000 2.295 322 V HA -0.255 3.866 4.120 0.002 0.000 0.246 322 V C 2.758 178.687 176.094 -0.275 0.000 1.049 322 V CA 1.438 63.452 62.300 -0.477 0.000 1.024 322 V CB -0.755 30.906 31.823 -0.270 0.000 0.648 322 V HN 0.457 nan 8.190 nan 0.000 0.447 323 C N 0.973 120.170 119.300 -0.173 0.000 2.367 323 C HA -0.254 4.208 4.460 0.002 0.000 0.276 323 C C 2.553 177.472 174.990 -0.117 0.000 1.195 323 C CA 1.976 60.899 59.018 -0.159 0.000 1.756 323 C CB -1.262 26.403 27.740 -0.125 0.000 2.046 323 C HN 0.661 nan 8.230 nan 0.000 0.453 324 D N -1.371 118.987 120.400 -0.069 0.000 2.117 324 D HA -0.126 4.516 4.640 0.002 0.000 0.197 324 D C 1.790 178.088 176.300 -0.003 0.000 0.987 324 D CA 1.654 55.635 54.000 -0.031 0.000 0.829 324 D CB -0.780 40.021 40.800 0.001 0.000 0.961 324 D HN 0.792 nan 8.370 nan 0.000 0.460 325 Y N 1.221 121.447 120.300 -0.124 0.000 2.224 325 Y HA -0.175 4.376 4.550 0.002 0.000 0.289 325 Y C 2.074 177.932 175.900 -0.070 0.000 1.146 325 Y CA 1.165 59.218 58.100 -0.078 0.000 1.182 325 Y CB 0.036 38.452 38.460 -0.074 0.000 0.983 325 Y HN -0.125 nan 8.280 nan 0.000 0.524 326 I N 0.240 120.772 120.570 -0.063 0.000 2.193 326 I HA -0.230 3.941 4.170 0.002 0.000 0.240 326 I C 2.296 178.334 176.117 -0.131 0.000 1.084 326 I CA 1.632 62.872 61.300 -0.101 0.000 1.365 326 I CB -1.495 36.457 38.000 -0.080 0.000 1.064 326 I HN 0.250 nan 8.210 nan 0.000 0.410 327 E N 1.404 121.529 120.200 -0.124 0.000 2.095 327 E HA -0.332 4.019 4.350 0.002 0.000 0.212 327 E C 2.250 178.787 176.600 -0.106 0.000 1.044 327 E CA 2.498 58.834 56.400 -0.106 0.000 0.857 327 E CB -0.376 29.270 29.700 -0.091 0.000 0.764 327 E HN 0.468 nan 8.360 nan 0.000 0.462 328 Q N -0.166 119.557 119.800 -0.130 0.000 1.985 328 Q HA -0.274 4.067 4.340 0.002 0.000 0.207 328 Q C 2.019 177.934 176.000 -0.142 0.000 0.996 328 Q CA 2.262 57.984 55.803 -0.134 0.000 0.851 328 Q CB -0.155 28.479 28.738 -0.172 0.000 0.921 328 Q HN 0.172 nan 8.270 nan 0.000 0.418 329 K N 0.901 121.173 120.400 -0.214 0.000 2.044 329 K HA -0.210 4.112 4.320 0.002 0.000 0.210 329 K C 2.113 178.670 176.600 -0.071 0.000 1.049 329 K CA 1.611 57.805 56.287 -0.154 0.000 0.927 329 K CB -0.567 31.821 32.500 -0.187 0.000 0.713 329 K HN 0.288 nan 8.250 nan 0.000 0.443 330 K N 1.155 121.516 120.400 -0.066 0.000 2.034 330 K HA -0.231 4.091 4.320 0.002 0.000 0.214 330 K C 2.174 178.755 176.600 -0.032 0.000 1.051 330 K CA 1.711 57.977 56.287 -0.035 0.000 0.931 330 K CB 0.050 32.521 32.500 -0.048 0.000 0.715 330 K HN 0.086 nan 8.250 nan 0.000 0.446 331 Q N 0.335 120.108 119.800 -0.045 0.000 2.170 331 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 331 Q C 2.255 178.243 176.000 -0.020 0.000 0.976 331 Q CA 1.391 57.172 55.803 -0.037 0.000 0.858 331 Q CB -0.211 28.501 28.738 -0.043 0.000 0.907 331 Q HN 0.500 nan 8.270 nan 0.000 0.433 332 I N 0.494 121.056 120.570 -0.012 0.000 2.179 332 I HA -0.293 3.878 4.170 0.002 0.000 0.242 332 I C 2.257 178.436 176.117 0.103 0.000 1.088 332 I CA 0.963 62.284 61.300 0.035 0.000 1.357 332 I CB -0.335 37.677 38.000 0.019 0.000 1.051 332 I HN 0.119 nan 8.210 nan 0.000 0.409 333 L N -0.363 120.883 121.223 0.039 0.000 2.017 333 L HA -0.238 4.103 4.340 0.002 0.000 0.208 333 L C 2.526 179.423 176.870 0.044 0.000 1.073 333 L CA 0.968 55.821 54.840 0.022 0.000 0.745 333 L CB -0.779 41.262 42.059 -0.031 0.000 0.894 333 L HN 0.187 nan 8.230 nan 0.000 0.432 334 L N 0.437 121.666 121.223 0.009 0.000 2.021 334 L HA -0.280 4.061 4.340 0.002 0.000 0.215 334 L C 2.502 179.360 176.870 -0.019 0.000 1.074 334 L CA 1.729 56.563 54.840 -0.010 0.000 0.760 334 L CB -1.093 40.951 42.059 -0.024 0.000 0.889 334 L HN 0.285 nan 8.230 nan 0.000 0.433 335 K N -1.268 119.113 120.400 -0.031 0.000 2.442 335 K HA -0.186 4.136 4.320 0.002 0.000 0.200 335 K C 1.148 177.585 176.600 -0.271 0.000 1.045 335 K CA 1.123 57.329 56.287 -0.135 0.000 0.937 335 K CB -0.041 32.369 32.500 -0.151 0.000 0.757 335 K HN 0.546 nan 8.250 nan 0.000 0.474 336 H N -1.887 117.148 119.070 -0.059 0.000 2.672 336 H HA 0.128 4.685 4.556 0.002 0.000 0.277 336 H C 0.957 176.247 175.328 -0.062 0.000 1.074 336 H CA 0.657 56.667 56.048 -0.063 0.000 1.173 336 H CB 1.449 31.165 29.762 -0.077 0.000 1.558 336 H HN 0.480 nan 8.280 nan 0.000 0.539 337 G N 1.558 110.368 108.800 0.017 0.000 2.194 337 G HA2 -0.244 3.717 3.960 0.002 0.000 0.236 337 G HA3 -0.244 3.717 3.960 0.002 0.000 0.236 337 G C 0.366 175.260 174.900 -0.009 0.000 0.987 337 G CA -0.113 44.983 45.100 -0.007 0.000 0.635 337 G HN 0.286 nan 8.290 nan 0.000 0.520 338 I N 2.219 122.786 120.570 -0.006 0.000 2.668 338 I HA 0.335 4.507 4.170 0.002 0.000 0.285 338 I C 1.269 177.373 176.117 -0.021 0.000 1.168 338 I CA 0.405 61.691 61.300 -0.024 0.000 1.424 338 I CB 0.904 38.877 38.000 -0.045 0.000 1.377 338 I HN 0.377 nan 8.210 nan 0.000 0.560 339 A N 5.884 128.691 122.820 -0.021 0.000 2.409 339 A HA 0.096 4.417 4.320 0.002 0.000 0.262 339 A C 1.181 178.748 177.584 -0.029 0.000 1.113 339 A CA -0.362 51.661 52.037 -0.022 0.000 0.790 339 A CB 0.679 19.669 19.000 -0.017 0.000 1.046 339 A HN 0.898 nan 8.150 nan 0.000 0.496 340 Q N 1.581 121.362 119.800 -0.031 0.000 2.173 340 Q HA -0.271 4.070 4.340 0.002 0.000 0.208 340 Q C 1.615 177.577 176.000 -0.063 0.000 0.989 340 Q CA 2.401 58.179 55.803 -0.041 0.000 0.872 340 Q CB -0.106 28.608 28.738 -0.041 0.000 0.909 340 Q HN 0.917 nan 8.270 nan 0.000 0.420 341 Q N -0.260 119.505 119.800 -0.060 0.000 2.291 341 Q HA -0.115 4.226 4.340 0.002 0.000 0.205 341 Q C 0.748 176.679 176.000 -0.116 0.000 0.970 341 Q CA 1.201 56.954 55.803 -0.083 0.000 0.876 341 Q CB -0.033 28.679 28.738 -0.043 0.000 0.935 341 Q HN 0.584 nan 8.270 nan 0.000 0.455 342 N N 0.198 118.850 118.700 -0.080 0.000 2.434 342 N HA 0.131 4.872 4.740 0.002 0.000 0.196 342 N C -0.525 174.961 175.510 -0.041 0.000 1.183 342 N CA -0.030 52.974 53.050 -0.077 0.000 0.849 342 N CB 0.360 38.813 38.487 -0.056 0.000 0.992 342 N HN 0.111 nan 8.380 nan 0.000 0.460 343 I N 0.755 121.274 120.570 -0.086 0.000 2.418 343 I HA 0.265 4.436 4.170 0.002 0.000 0.287 343 I C -0.991 175.079 176.117 -0.078 0.000 1.008 343 I CA -0.832 60.472 61.300 0.007 0.000 1.104 343 I CB 0.920 38.947 38.000 0.046 0.000 1.264 343 I HN -0.094 nan 8.210 nan 0.000 0.438 344 Y N 5.717 126.033 120.300 0.026 0.000 2.419 344 Y HA 0.559 5.110 4.550 0.002 0.000 0.328 344 Y C -0.066 175.885 175.900 0.084 0.000 1.162 344 Y CA -0.746 57.377 58.100 0.039 0.000 1.174 344 Y CB 1.565 39.997 38.460 -0.047 0.000 1.228 344 Y HN 0.437 nan 8.280 nan 0.000 0.473 345 F N 0.160 120.170 119.950 0.101 0.000 2.538 345 F HA 0.693 5.220 4.527 0.002 0.000 0.325 345 F C -1.072 174.744 175.800 0.027 0.000 1.066 345 F CA -0.946 57.073 58.000 0.032 0.000 0.946 345 F CB 1.607 40.603 39.000 -0.006 0.000 1.199 345 F HN 0.330 nan 8.300 nan 0.000 0.473 346 D N 3.845 124.122 120.400 -0.204 0.000 2.620 346 D HA 0.307 4.948 4.640 0.002 0.000 0.252 346 D C 0.847 177.034 176.300 -0.187 0.000 1.207 346 D CA -0.436 53.366 54.000 -0.330 0.000 0.884 346 D CB 1.672 42.338 40.800 -0.223 0.000 1.262 346 D HN 0.741 nan 8.370 nan 0.000 0.552 347 I N 2.586 122.990 120.570 -0.277 0.000 2.248 347 I HA -0.156 4.015 4.170 0.002 0.000 0.248 347 I C 1.536 177.427 176.117 -0.377 0.000 1.107 347 I CA 1.478 62.604 61.300 -0.289 0.000 1.373 347 I CB -0.199 37.459 38.000 -0.570 0.000 1.055 347 I HN 0.778 nan 8.210 nan 0.000 0.418 348 G N 0.722 109.243 108.800 -0.466 0.000 2.270 348 G HA2 -0.235 3.726 3.960 0.002 0.000 0.224 348 G HA3 -0.235 3.726 3.960 0.002 0.000 0.224 348 G C 0.020 174.945 174.900 0.041 0.000 1.079 348 G CA -0.745 44.199 45.100 -0.260 0.000 0.807 348 G HN 0.200 nan 8.290 nan 0.000 0.492 349 F N 0.066 120.176 119.950 0.267 0.000 2.578 349 F HA 0.368 4.897 4.527 0.003 0.000 0.376 349 F C 1.772 177.746 175.800 0.291 0.000 1.085 349 F CA 1.585 59.730 58.000 0.242 0.000 1.260 349 F CB 0.995 40.092 39.000 0.162 0.000 1.095 349 F HN 0.871 nan 8.300 nan 0.000 0.573 350 G N 2.220 111.183 108.800 0.271 0.000 2.194 350 G HA2 -0.277 3.684 3.960 0.002 0.000 0.236 350 G HA3 -0.277 3.684 3.960 0.002 0.000 0.236 350 G C -0.293 174.372 174.900 -0.392 0.000 0.987 350 G CA -0.618 44.413 45.100 -0.115 0.000 0.635 350 G HN 0.475 nan 8.290 nan 0.000 0.520 351 F N 1.180 121.136 119.950 0.011 0.000 2.451 351 F HA 0.574 5.102 4.527 0.002 0.000 0.367 351 F C 1.197 176.954 175.800 -0.072 0.000 1.100 351 F CA -0.645 57.329 58.000 -0.043 0.000 1.171 351 F CB 1.297 40.253 39.000 -0.073 0.000 1.405 351 F HN 0.800 nan 8.300 nan 0.000 0.482 352 G N 2.277 111.104 108.800 0.045 0.000 2.295 352 G HA2 -0.287 3.674 3.960 0.002 0.000 0.287 352 G HA3 -0.287 3.674 3.960 0.002 0.000 0.287 352 G C -0.289 174.624 174.900 0.021 0.000 1.055 352 G CA -0.171 44.934 45.100 0.007 0.000 0.922 352 G HN 0.533 nan 8.290 nan 0.000 0.503 353 K N -0.680 119.755 120.400 0.059 0.000 2.513 353 K HA 0.493 4.814 4.320 0.002 0.000 0.251 353 K C -0.054 176.601 176.600 0.092 0.000 0.939 353 K CA -1.119 55.221 56.287 0.090 0.000 0.793 353 K CB 1.862 34.447 32.500 0.142 0.000 1.241 353 K HN 0.054 nan 8.250 nan 0.000 0.431 354 K N 0.541 120.989 120.400 0.080 0.000 2.180 354 K HA 0.115 4.437 4.320 0.002 0.000 0.251 354 K C 1.254 177.908 176.600 0.090 0.000 1.014 354 K CA 0.159 56.486 56.287 0.067 0.000 0.913 354 K CB 0.959 33.487 32.500 0.048 0.000 1.008 354 K HN 0.553 nan 8.250 nan 0.000 0.490 355 S N 1.099 116.839 115.700 0.067 0.000 2.359 355 S HA -0.292 4.179 4.470 0.002 0.000 0.223 355 S C 1.614 176.265 174.600 0.085 0.000 1.039 355 S CA 2.331 60.572 58.200 0.068 0.000 1.042 355 S CB -0.522 62.701 63.200 0.039 0.000 0.915 355 S HN 0.791 nan 8.310 nan 0.000 0.439 356 D N 0.415 120.856 120.400 0.068 0.000 2.268 356 D HA -0.227 4.414 4.640 0.002 0.000 0.189 356 D C 2.133 178.508 176.300 0.126 0.000 1.010 356 D CA 3.471 57.512 54.000 0.068 0.000 0.862 356 D CB -1.015 39.808 40.800 0.039 0.000 0.943 356 D HN 0.653 nan 8.370 nan 0.000 0.451 357 T N -2.208 112.435 114.554 0.150 0.000 2.698 357 T HA 0.064 4.415 4.350 0.002 0.000 0.260 357 T C 2.126 177.002 174.700 0.292 0.000 1.044 357 T CA 2.308 64.549 62.100 0.236 0.000 1.149 357 T CB -1.165 67.820 68.868 0.194 0.000 0.864 357 T HN 0.271 nan 8.240 nan 0.000 0.419 358 A N 2.362 125.346 122.820 0.273 0.000 1.870 358 A HA -0.248 4.073 4.320 0.002 0.000 0.219 358 A C 2.568 180.331 177.584 0.299 0.000 1.224 358 A CA 2.538 54.810 52.037 0.393 0.000 0.650 358 A CB -1.203 18.008 19.000 0.351 0.000 0.836 358 A HN 0.592 nan 8.150 nan 0.000 0.454 359 R N -2.108 118.485 120.500 0.155 0.000 2.193 359 R HA -0.164 4.177 4.340 0.002 0.000 0.229 359 R C 1.985 178.381 176.300 0.159 0.000 1.110 359 R CA 1.646 57.795 56.100 0.082 0.000 0.988 359 R CB -0.335 29.996 30.300 0.051 0.000 0.871 359 R HN 0.800 nan 8.270 nan 0.000 0.458 360 Y N 0.308 120.662 120.300 0.090 0.000 2.206 360 Y HA -0.101 4.449 4.550 0.001 0.000 0.292 360 Y C 1.852 177.824 175.900 0.120 0.000 1.123 360 Y CA 1.150 59.301 58.100 0.086 0.000 1.142 360 Y CB -0.124 38.380 38.460 0.074 0.000 1.006 360 Y HN -0.039 nan 8.280 nan 0.000 0.518 361 L N 0.068 121.280 121.223 -0.018 0.000 2.079 361 L HA -0.246 4.095 4.340 0.002 0.000 0.210 361 L C 2.420 179.360 176.870 0.117 0.000 1.081 361 L CA 1.256 56.083 54.840 -0.022 0.000 0.752 361 L CB -0.621 41.541 42.059 0.173 0.000 0.896 361 L HN 0.370 nan 8.230 nan 0.000 0.433 362 L N -0.216 121.135 121.223 0.213 0.000 2.141 362 L HA -0.201 4.140 4.340 0.002 0.000 0.209 362 L C 2.425 179.324 176.870 0.048 0.000 1.094 362 L CA 1.615 56.540 54.840 0.142 0.000 0.763 362 L CB -0.375 41.640 42.059 -0.073 0.000 0.908 362 L HN 0.242 nan 8.230 nan 0.000 0.437 363 E N -0.832 119.379 120.200 0.018 0.000 2.208 363 E HA -0.157 4.194 4.350 0.002 0.000 0.193 363 E C 0.918 177.509 176.600 -0.016 0.000 0.988 363 E CA 0.854 57.258 56.400 0.007 0.000 0.828 363 E CB 0.112 29.838 29.700 0.043 0.000 0.763 363 E HN 0.600 nan 8.360 nan 0.000 0.478 364 N N 0.563 119.225 118.700 -0.063 0.000 2.214 364 N HA -0.007 4.734 4.740 0.002 0.000 0.214 364 N C 1.391 176.903 175.510 0.003 0.000 1.132 364 N CA -0.042 52.968 53.050 -0.067 0.000 0.856 364 N CB 0.472 38.849 38.487 -0.183 0.000 1.020 364 N HN 0.184 nan 8.380 nan 0.000 0.509 365 I N 2.008 122.617 120.570 0.064 0.000 2.087 365 I HA -0.308 3.863 4.170 0.002 0.000 0.240 365 I C 1.927 178.131 176.117 0.145 0.000 1.054 365 I CA 1.520 62.911 61.300 0.152 0.000 1.311 365 I CB -0.234 37.864 38.000 0.162 0.000 1.024 365 I HN 0.036 nan 8.210 nan 0.000 0.402 366 I N 0.293 120.917 120.570 0.090 0.000 2.113 366 I HA -0.384 3.787 4.170 0.002 0.000 0.242 366 I C 2.546 178.686 176.117 0.038 0.000 1.064 366 I CA 2.223 63.565 61.300 0.070 0.000 1.320 366 I CB -0.762 37.264 38.000 0.042 0.000 1.028 366 I HN 0.464 nan 8.210 nan 0.000 0.406 367 E N 1.353 121.561 120.200 0.013 0.000 2.118 367 E HA -0.236 4.115 4.350 0.002 0.000 0.195 367 E C 2.251 178.821 176.600 -0.049 0.000 0.992 367 E CA 1.401 57.791 56.400 -0.017 0.000 0.804 367 E CB 0.098 29.784 29.700 -0.024 0.000 0.741 367 E HN 0.408 nan 8.360 nan 0.000 0.458 368 I N 1.231 121.772 120.570 -0.049 0.000 2.226 368 I HA -0.243 3.928 4.170 0.002 0.000 0.245 368 I C 2.544 178.501 176.117 -0.266 0.000 1.100 368 I CA 1.341 62.546 61.300 -0.159 0.000 1.374 368 I CB -1.170 36.761 38.000 -0.115 0.000 1.057 368 I HN 0.196 nan 8.210 nan 0.000 0.413 369 K N 1.154 121.503 120.400 -0.086 0.000 2.026 369 K HA -0.217 4.104 4.320 0.002 0.000 0.208 369 K C 2.456 179.011 176.600 -0.074 0.000 1.048 369 K CA 1.257 57.522 56.287 -0.036 0.000 0.929 369 K CB -0.123 32.477 32.500 0.167 0.000 0.713 369 K HN 0.115 nan 8.250 nan 0.000 0.439 370 R N 1.069 121.541 120.500 -0.045 0.000 2.083 370 R HA -0.132 4.209 4.340 0.002 0.000 0.237 370 R C 1.948 178.202 176.300 -0.076 0.000 1.137 370 R CA 1.426 57.499 56.100 -0.045 0.000 0.951 370 R CB -0.308 29.975 30.300 -0.028 0.000 0.851 370 R HN 0.165 nan 8.270 nan 0.000 0.434 371 R N 0.361 120.799 120.500 -0.103 0.000 2.152 371 R HA -0.044 4.297 4.340 0.002 0.000 0.232 371 R C 2.223 178.434 176.300 -0.148 0.000 1.117 371 R CA 1.035 57.065 56.100 -0.115 0.000 0.981 371 R CB -0.186 30.041 30.300 -0.123 0.000 0.870 371 R HN 0.337 nan 8.270 nan 0.000 0.451 372 L N -0.307 120.790 121.223 -0.210 0.000 2.463 372 L HA 0.079 4.420 4.340 0.002 0.000 0.219 372 L C 0.236 177.016 176.870 -0.150 0.000 1.088 372 L CA 0.166 54.866 54.840 -0.233 0.000 0.849 372 L CB 0.061 41.860 42.059 -0.434 0.000 1.012 372 L HN 0.105 nan 8.230 nan 0.000 0.468 373 E N 0.584 120.715 120.200 -0.114 0.000 2.586 373 E HA -0.214 4.137 4.350 0.002 0.000 0.259 373 E C -0.474 176.087 176.600 -0.064 0.000 1.107 373 E CA 0.203 56.560 56.400 -0.071 0.000 0.754 373 E CB -1.615 28.048 29.700 -0.062 0.000 1.335 373 E HN 0.377 nan 8.360 nan 0.000 0.411 374 L N 0.451 121.642 121.223 -0.053 0.000 2.365 374 L HA 0.408 4.750 4.340 0.002 0.000 0.273 374 L C 0.560 177.498 176.870 0.113 0.000 1.000 374 L CA -0.989 53.857 54.840 0.009 0.000 0.819 374 L CB 1.639 43.739 42.059 0.069 0.000 1.284 374 L HN -0.067 nan 8.230 nan 0.000 0.418 375 K N 1.522 121.888 120.400 -0.057 0.000 2.380 375 K HA 0.387 4.708 4.320 0.002 0.000 0.267 375 K C -0.173 176.515 176.600 0.147 0.000 0.990 375 K CA -0.154 56.097 56.287 -0.061 0.000 0.946 375 K CB 0.724 32.963 32.500 -0.435 0.000 0.937 375 K HN 0.643 nan 8.250 nan 0.000 0.491 376 A N 3.119 126.033 122.820 0.157 0.000 2.304 376 A HA 0.484 4.806 4.320 0.002 0.000 0.323 376 A C -1.052 176.505 177.584 -0.044 0.000 1.195 376 A CA -0.725 51.245 52.037 -0.112 0.000 0.826 376 A CB 0.564 19.536 19.000 -0.047 0.000 1.184 376 A HN 0.681 nan 8.150 nan 0.000 0.496 377 L N 3.409 124.495 121.223 -0.228 0.000 2.341 377 L HA 0.757 5.099 4.340 0.002 0.000 0.278 377 L C -1.491 175.294 176.870 -0.142 0.000 1.005 377 L CA -0.723 54.036 54.840 -0.135 0.000 0.818 377 L CB 1.840 43.806 42.059 -0.156 0.000 1.259 377 L HN 0.453 nan 8.230 nan 0.000 0.418 378 V N 3.543 123.451 119.914 -0.011 0.000 2.525 378 V HA 0.488 4.609 4.120 0.002 0.000 0.299 378 V C 0.400 176.620 176.094 0.210 0.000 1.034 378 V CA -0.379 62.001 62.300 0.132 0.000 0.863 378 V CB 1.739 33.652 31.823 0.151 0.000 0.999 378 V HN 0.886 nan 8.190 nan 0.000 0.423 379 G N 3.009 111.963 108.800 0.257 0.000 4.477 379 G HA2 0.244 4.205 3.960 0.002 0.000 0.319 379 G HA3 0.244 4.205 3.960 0.002 0.000 0.319 379 G C 0.639 175.679 174.900 0.233 0.000 1.391 379 G CA -0.201 45.011 45.100 0.187 0.000 1.261 379 G HN 0.940 nan 8.290 nan 0.000 0.556 380 H N -0.768 118.359 119.070 0.095 0.000 2.535 380 H HA 0.093 4.650 4.556 0.002 0.000 0.273 380 H C 1.091 176.442 175.328 0.039 0.000 0.983 380 H CA 0.348 56.408 56.048 0.020 0.000 1.238 380 H CB -0.159 29.544 29.762 -0.099 0.000 1.412 380 H HN 0.280 nan 8.280 nan 0.000 0.562 381 S N 1.465 116.854 115.700 -0.517 0.000 2.811 381 S HA -0.018 4.453 4.470 0.002 0.000 0.325 381 S C 0.495 175.088 174.600 -0.013 0.000 1.224 381 S CA 0.199 58.207 58.200 -0.319 0.000 1.125 381 S CB -0.535 62.567 63.200 -0.163 0.000 0.867 381 S HN 0.689 nan 8.310 nan 0.000 0.512 382 R N 0.793 121.271 120.500 -0.037 0.000 3.936 382 R HA -0.140 4.201 4.340 0.002 0.000 0.366 382 R C -0.798 175.490 176.300 -0.020 0.000 1.158 382 R CA 0.907 56.983 56.100 -0.039 0.000 0.969 382 R CB -1.676 28.555 30.300 -0.115 0.000 1.504 382 R HN 0.481 nan 8.270 nan 0.000 0.538 383 K N 0.891 121.293 120.400 0.004 0.000 2.250 383 K HA 0.183 4.504 4.320 0.002 0.000 0.280 383 K C -1.590 175.012 176.600 0.003 0.000 1.098 383 K CA -2.121 54.174 56.287 0.013 0.000 0.916 383 K CB 0.996 33.532 32.500 0.059 0.000 1.209 383 K HN -0.208 nan 8.250 nan 0.000 0.461 384 P HA -0.324 nan 4.420 nan 0.000 0.217 384 P C 0.949 178.248 177.300 -0.001 0.000 1.158 384 P CA 1.590 64.686 63.100 -0.008 0.000 0.887 384 P CB 0.173 31.866 31.700 -0.012 0.000 0.792 385 S N -0.492 115.215 115.700 0.011 0.000 2.372 385 S HA -0.214 4.257 4.470 0.002 0.000 0.227 385 S C 1.951 176.553 174.600 0.002 0.000 1.044 385 S CA 2.183 60.398 58.200 0.026 0.000 1.050 385 S CB -2.080 61.159 63.200 0.064 0.000 0.901 385 S HN 0.216 nan 8.310 nan 0.000 0.447 386 V N -1.384 118.506 119.914 -0.040 0.000 3.608 386 V HA 0.412 4.534 4.120 0.002 0.000 0.269 386 V C 1.506 177.537 176.094 -0.104 0.000 1.245 386 V CA 0.507 62.716 62.300 -0.151 0.000 1.138 386 V CB -0.750 30.837 31.823 -0.395 0.000 0.841 386 V HN 0.473 nan 8.190 nan 0.000 0.451 387 L N 1.480 122.678 121.223 -0.042 0.000 2.628 387 L HA 0.534 4.875 4.340 0.002 0.000 0.229 387 L C 1.917 178.777 176.870 -0.016 0.000 1.137 387 L CA 0.570 55.399 54.840 -0.019 0.000 0.909 387 L CB -0.322 41.739 42.059 0.003 0.000 1.137 387 L HN 0.528 nan 8.230 nan 0.000 0.470 388 G N 0.921 109.711 108.800 -0.017 0.000 2.212 388 G HA2 -0.304 3.657 3.960 0.002 0.000 0.267 388 G HA3 -0.304 3.657 3.960 0.002 0.000 0.267 388 G C 0.146 175.043 174.900 -0.005 0.000 1.002 388 G CA 0.434 45.529 45.100 -0.008 0.000 0.729 388 G HN 0.290 nan 8.290 nan 0.000 0.517 389 L N -0.356 120.863 121.223 -0.006 0.000 2.352 389 L HA 0.566 4.908 4.340 0.002 0.000 0.269 389 L C 2.086 178.953 176.870 -0.006 0.000 1.034 389 L CA -0.359 54.477 54.840 -0.007 0.000 0.806 389 L CB 1.368 43.421 42.059 -0.009 0.000 1.244 389 L HN 0.311 nan 8.230 nan 0.000 0.447 390 T N -0.926 113.624 114.554 -0.007 0.000 2.623 390 T HA 0.137 4.488 4.350 0.002 0.000 0.254 390 T C 0.513 175.206 174.700 -0.011 0.000 1.075 390 T CA 0.606 62.702 62.100 -0.007 0.000 1.177 390 T CB 0.137 69.000 68.868 -0.007 0.000 0.869 390 T HN 0.539 nan 8.240 nan 0.000 0.403 396 A N 0.315 123.115 122.820 -0.032 0.000 1.917 396 A HA -0.262 4.059 4.320 0.002 0.000 0.219 396 A C 2.119 179.690 177.584 -0.021 0.000 1.182 396 A CA 3.209 55.231 52.037 -0.024 0.000 0.633 396 A CB -1.244 17.745 19.000 -0.019 0.000 0.819 396 A HN 0.713 nan 8.150 nan 0.000 0.448 397 T N -2.646 111.896 114.554 -0.021 0.000 3.054 397 T HA 0.150 4.501 4.350 0.002 0.000 0.259 397 T C 1.794 176.484 174.700 -0.017 0.000 1.092 397 T CA 0.895 62.986 62.100 -0.016 0.000 1.121 397 T CB -0.406 68.454 68.868 -0.013 0.000 0.912 397 T HN 0.278 nan 8.240 nan 0.000 0.489 398 L N 1.000 122.207 121.223 -0.027 0.000 2.017 398 L HA -0.059 4.282 4.340 0.002 0.000 0.208 398 L C 2.641 179.496 176.870 -0.025 0.000 1.073 398 L CA 1.703 56.524 54.840 -0.031 0.000 0.745 398 L CB -0.493 41.533 42.059 -0.055 0.000 0.894 398 L HN 0.218 nan 8.230 nan 0.000 0.432 399 D N -0.619 119.763 120.400 -0.029 0.000 2.183 399 D HA -0.157 4.484 4.640 0.002 0.000 0.203 399 D C 2.238 178.540 176.300 0.003 0.000 0.969 399 D CA 0.812 54.803 54.000 -0.016 0.000 0.842 399 D CB -0.014 40.773 40.800 -0.022 0.000 0.957 399 D HN 0.127 nan 8.370 nan 0.000 0.484 400 R N 0.819 121.319 120.500 -0.000 0.000 2.096 400 R HA -0.034 4.307 4.340 0.002 0.000 0.235 400 R C 1.977 178.286 176.300 0.014 0.000 1.127 400 R CA 1.487 57.590 56.100 0.006 0.000 0.968 400 R CB -0.187 30.113 30.300 0.000 0.000 0.861 400 R HN 0.067 nan 8.270 nan 0.000 0.440 401 A N -0.717 122.111 122.820 0.014 0.000 1.968 401 A HA -0.055 4.266 4.320 0.002 0.000 0.217 401 A C 2.068 179.687 177.584 0.058 0.000 1.169 401 A CA 1.677 53.728 52.037 0.023 0.000 0.638 401 A CB -0.674 18.334 19.000 0.014 0.000 0.812 401 A HN 0.438 nan 8.150 nan 0.000 0.446 402 T N -0.491 114.104 114.554 0.069 0.000 2.674 402 T HA -0.169 4.183 4.350 0.002 0.000 0.265 402 T C 2.035 176.834 174.700 0.165 0.000 1.039 402 T CA 1.537 63.717 62.100 0.133 0.000 1.150 402 T CB -0.248 68.631 68.868 0.019 0.000 0.864 402 T HN 0.537 nan 8.240 nan 0.000 0.427 403 R N 0.970 121.520 120.500 0.083 0.000 2.241 403 R HA -0.085 4.257 4.340 0.002 0.000 0.224 403 R C 2.424 178.753 176.300 0.048 0.000 1.101 403 R CA 1.125 57.263 56.100 0.064 0.000 0.995 403 R CB -0.026 30.294 30.300 0.034 0.000 0.870 403 R HN 0.555 nan 8.270 nan 0.000 0.463 404 E N 0.377 120.602 120.200 0.041 0.000 2.075 404 E HA -0.157 4.194 4.350 0.002 0.000 0.190 404 E C 1.813 178.411 176.600 -0.004 0.000 0.969 404 E CA 0.591 57.000 56.400 0.015 0.000 0.815 404 E CB -0.212 29.493 29.700 0.009 0.000 0.776 404 E HN 0.292 nan 8.360 nan 0.000 0.457 405 L N 1.665 122.884 121.223 -0.007 0.000 2.201 405 L HA -0.001 4.340 4.340 0.002 0.000 0.212 405 L C 2.162 178.936 176.870 -0.160 0.000 1.105 405 L CA 1.490 56.269 54.840 -0.102 0.000 0.775 405 L CB -0.567 41.398 42.059 -0.158 0.000 0.913 405 L HN 0.007 nan 8.230 nan 0.000 0.440 406 S N -0.256 115.418 115.700 -0.043 0.000 2.355 406 S HA -0.107 4.364 4.470 0.002 0.000 0.222 406 S C 1.936 176.520 174.600 -0.026 0.000 1.031 406 S CA 0.955 59.147 58.200 -0.014 0.000 0.993 406 S CB -0.242 63.029 63.200 0.119 0.000 0.859 406 S HN 0.469 nan 8.310 nan 0.000 0.453 407 R N 1.621 122.114 120.500 -0.012 0.000 2.091 407 R HA -0.052 4.289 4.340 0.002 0.000 0.238 407 R C 2.280 178.566 176.300 -0.024 0.000 1.136 407 R CA 1.330 57.423 56.100 -0.012 0.000 0.959 407 R CB -0.601 29.696 30.300 -0.006 0.000 0.856 407 R HN 0.423 nan 8.270 nan 0.000 0.437 408 K N 1.034 121.410 120.400 -0.040 0.000 2.155 408 K HA -0.002 4.319 4.320 0.002 0.000 0.203 408 K C 2.175 178.743 176.600 -0.053 0.000 1.052 408 K CA 0.620 56.880 56.287 -0.044 0.000 0.948 408 K CB 0.020 32.489 32.500 -0.052 0.000 0.728 408 K HN 0.068 nan 8.250 nan 0.000 0.448 409 L N 0.679 121.853 121.223 -0.082 0.000 2.072 409 L HA -0.117 4.224 4.340 0.002 0.000 0.205 409 L C 2.204 179.054 176.870 -0.033 0.000 1.079 409 L CA 1.341 56.136 54.840 -0.075 0.000 0.752 409 L CB -0.383 41.596 42.059 -0.132 0.000 0.906 409 L HN 0.265 nan 8.230 nan 0.000 0.436 410 E N 0.462 120.647 120.200 -0.024 0.000 2.085 410 E HA -0.253 4.098 4.350 0.002 0.000 0.194 410 E C 2.112 178.711 176.600 -0.001 0.000 0.994 410 E CA 1.274 57.671 56.400 -0.006 0.000 0.801 410 E CB -0.027 29.671 29.700 -0.003 0.000 0.743 410 E HN 0.427 nan 8.360 nan 0.000 0.453 411 K N 0.386 120.783 120.400 -0.006 0.000 2.209 411 K HA -0.085 4.236 4.320 0.002 0.000 0.204 411 K C 1.755 178.357 176.600 0.003 0.000 1.048 411 K CA 0.802 57.089 56.287 -0.001 0.000 0.940 411 K CB 0.005 32.502 32.500 -0.004 0.000 0.729 411 K HN 0.172 nan 8.250 nan 0.000 0.451 412 L N 0.834 122.057 121.223 0.001 0.000 2.611 412 L HA 0.047 4.388 4.340 0.002 0.000 0.229 412 L C -0.563 176.317 176.870 0.018 0.000 1.137 412 L CA -0.146 54.699 54.840 0.008 0.000 0.901 412 L CB -0.301 41.761 42.059 0.005 0.000 1.098 412 L HN 0.157 nan 8.230 nan 0.000 0.456 413 D N 1.130 121.540 120.400 0.017 0.000 2.697 413 D HA -0.169 4.472 4.640 0.002 0.000 0.238 413 D C 0.148 176.469 176.300 0.035 0.000 1.152 413 D CA 0.642 54.658 54.000 0.026 0.000 0.666 413 D CB -0.728 40.090 40.800 0.030 0.000 1.037 413 D HN 0.021 nan 8.370 nan 0.000 0.423 414 I N 0.881 121.467 120.570 0.027 0.000 2.775 414 I HA -0.094 4.078 4.170 0.002 0.000 0.290 414 I C 1.749 177.896 176.117 0.050 0.000 1.203 414 I CA 0.365 61.686 61.300 0.034 0.000 1.433 414 I CB 0.342 38.349 38.000 0.011 0.000 1.354 414 I HN 0.003 nan 8.210 nan 0.000 0.579 415 D N 5.626 126.076 120.400 0.084 0.000 2.149 415 D HA 0.099 4.740 4.640 0.002 0.000 0.201 415 D C 0.260 176.622 176.300 0.103 0.000 0.972 415 D CA 1.283 55.360 54.000 0.129 0.000 0.835 415 D CB 0.226 41.168 40.800 0.236 0.000 0.966 415 D HN 0.408 nan 8.370 nan 0.000 0.476 416 I N 0.884 121.493 120.570 0.064 0.000 2.607 416 I HA 0.289 4.461 4.170 0.002 0.000 0.290 416 I C -1.125 174.994 176.117 0.003 0.000 1.129 416 I CA -0.988 60.312 61.300 -0.001 0.000 1.042 416 I CB 2.673 40.618 38.000 -0.092 0.000 1.242 416 I HN -0.114 nan 8.210 nan 0.000 0.421 417 I N 2.601 123.181 120.570 0.017 0.000 2.406 417 I HA 0.611 4.782 4.170 0.002 0.000 0.290 417 I C -0.454 175.681 176.117 0.029 0.000 0.999 417 I CA -0.719 60.623 61.300 0.070 0.000 1.124 417 I CB 1.743 39.829 38.000 0.142 0.000 1.289 417 I HN 0.639 nan 8.210 nan 0.000 0.441 418 R N 6.745 127.253 120.500 0.013 0.000 2.207 418 R HA 0.710 5.051 4.340 0.002 0.000 0.334 418 R C -1.036 175.178 176.300 -0.143 0.000 1.013 418 R CA -0.417 55.641 56.100 -0.070 0.000 0.858 418 R CB 1.270 31.525 30.300 -0.075 0.000 1.094 418 R HN 0.784 nan 8.270 nan 0.000 0.457 419 V N 1.040 120.847 119.914 -0.178 0.000 3.159 419 V HA 0.405 4.526 4.120 0.002 0.000 0.308 419 V C -0.252 175.689 176.094 -0.255 0.000 1.190 419 V CA -0.728 61.441 62.300 -0.218 0.000 1.037 419 V CB 2.021 33.781 31.823 -0.105 0.000 1.060 419 V HN 0.893 nan 8.190 nan 0.000 0.437 420 H N 0.025 119.044 119.070 -0.085 0.000 2.399 420 H HA 0.423 4.980 4.556 0.002 0.000 0.300 420 H C 0.341 175.644 175.328 -0.041 0.000 1.048 420 H CA 1.028 57.040 56.048 -0.059 0.000 1.370 420 H CB 0.345 30.071 29.762 -0.061 0.000 1.428 420 H HN 0.429 nan 8.280 nan 0.000 0.534 421 K N 0.984 121.437 120.400 0.088 0.000 2.378 421 K HA 0.228 4.549 4.320 0.002 0.000 0.252 421 K C -0.353 176.259 176.600 0.021 0.000 0.931 421 K CA -0.615 55.697 56.287 0.042 0.000 0.794 421 K CB 2.914 35.434 32.500 0.035 0.000 1.181 421 K HN -0.022 nan 8.250 nan 0.000 0.425 422 I N 0.000 120.576 120.570 0.011 0.000 2.984 422 I HA 0.000 4.171 4.170 0.002 0.000 0.288 422 I CA 0.000 61.303 61.300 0.005 0.000 1.566 422 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 422 I HN 0.000 nan 8.210 nan 0.000 0.494