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 2pd3_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLKGKKGLI VGVANNKSIA YGIAQSCFNQ GATLAFTYLN ESLEKRVRPI DATA SEQUENCE AQELNSPYVY ELDVSKEEHF KSLYNSVKKD LGSLDFIVHS VAFAPKEALE DATA SEQUENCE GSLLETSKSA FNTAMEISVY SLIELTNTLK PLLNNGASVL TLSYLGSTKY DATA SEQUENCE MAHYNVMGLA KAALESAVRY LAVDLGKHHI RVNALSAGPI RTLASSGIAD DATA SEQUENCE FRMILKWNEI NAPLRKNVSL EEVGNAGMYL LSSLSSGVSG EVHFVDAGYH DATA SEQUENCE VMGMGAVEEK DNKATLLWDL HKEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.738 174.900 -0.270 0.000 0.946 2 G CA 0.000 44.969 45.100 -0.219 0.000 0.502 3 F N 0.286 120.215 119.950 -0.035 0.000 2.695 3 F HA 0.353 4.883 4.527 0.006 0.000 0.301 3 F C 1.561 177.330 175.800 -0.052 0.000 1.182 3 F CA 0.523 58.500 58.000 -0.039 0.000 1.412 3 F CB 0.197 39.173 39.000 -0.038 0.000 1.056 3 F HN 0.142 nan 8.300 nan 0.000 0.522 4 L N -0.752 120.512 121.223 0.069 0.000 3.635 4 L HA 0.113 4.457 4.340 0.006 0.000 0.338 4 L C 0.450 177.352 176.870 0.053 0.000 1.275 4 L CA -0.184 54.688 54.840 0.055 0.000 1.092 4 L CB 0.302 42.370 42.059 0.014 0.000 1.465 4 L HN -0.166 nan 8.230 nan 0.000 0.625 5 K N 1.358 121.760 120.400 0.003 0.000 2.484 5 K HA 0.179 4.503 4.320 0.006 0.000 0.280 5 K C 1.242 177.853 176.600 0.018 0.000 1.013 5 K CA 1.236 57.516 56.287 -0.011 0.000 1.029 5 K CB 0.441 32.909 32.500 -0.054 0.000 0.902 5 K HN 0.241 nan 8.250 nan 0.000 0.481 6 G N 3.048 111.865 108.800 0.029 0.000 2.168 6 G HA2 -0.227 3.737 3.960 0.006 0.000 0.263 6 G HA3 -0.227 3.737 3.960 0.006 0.000 0.263 6 G C -0.368 174.565 174.900 0.055 0.000 0.977 6 G CA 0.263 45.384 45.100 0.034 0.000 0.659 6 G HN 0.535 nan 8.290 nan 0.000 0.533 7 K N 0.662 121.123 120.400 0.100 0.000 2.183 7 K HA 0.473 4.797 4.320 0.006 0.000 0.274 7 K C 0.266 176.962 176.600 0.159 0.000 1.009 7 K CA -0.360 56.024 56.287 0.162 0.000 0.888 7 K CB 1.399 34.050 32.500 0.253 0.000 1.078 7 K HN 0.354 nan 8.250 nan 0.000 0.459 8 K N 0.999 121.408 120.400 0.016 0.000 2.240 8 K HA 0.499 4.822 4.320 0.006 0.000 0.271 8 K C 0.187 176.432 176.600 -0.592 0.000 1.018 8 K CA -0.604 55.572 56.287 -0.185 0.000 0.874 8 K CB 1.669 34.068 32.500 -0.168 0.000 1.098 8 K HN 0.710 nan 8.250 nan 0.000 0.458 9 G N 1.984 110.166 108.800 -1.031 0.000 2.519 9 G HA2 0.554 4.517 3.960 0.006 0.000 0.307 9 G HA3 0.554 4.517 3.960 0.006 0.000 0.307 9 G C -1.807 172.624 174.900 -0.782 0.000 1.266 9 G CA -0.681 43.365 45.100 -1.756 0.000 0.970 9 G HN 0.410 nan 8.290 nan 0.000 0.481 10 L N 2.164 123.077 121.223 -0.517 0.000 2.287 10 L HA 0.566 4.910 4.340 0.006 0.000 0.287 10 L C -0.684 176.066 176.870 -0.201 0.000 1.022 10 L CA -0.809 53.870 54.840 -0.269 0.000 0.814 10 L CB 1.190 43.174 42.059 -0.124 0.000 1.217 10 L HN 0.280 nan 8.230 nan 0.000 0.420 11 I N 6.968 127.367 120.570 -0.285 0.000 2.306 11 I HA 0.278 4.452 4.170 0.006 0.000 0.288 11 I C -0.311 175.779 176.117 -0.045 0.000 1.036 11 I CA -0.413 60.768 61.300 -0.199 0.000 1.221 11 I CB 1.146 38.874 38.000 -0.452 0.000 1.385 11 I HN 0.224 nan 8.210 nan 0.000 0.472 12 V N 5.429 125.357 119.914 0.022 0.000 2.394 12 V HA 0.750 4.874 4.120 0.006 0.000 0.282 12 V C 0.904 177.018 176.094 0.033 0.000 1.031 12 V CA -0.015 62.309 62.300 0.040 0.000 0.881 12 V CB 1.089 32.936 31.823 0.041 0.000 0.982 12 V HN 1.042 nan 8.190 nan 0.000 0.451 13 G N 3.725 112.559 108.800 0.057 0.000 2.227 13 G HA2 -0.152 3.812 3.960 0.006 0.000 0.168 13 G HA3 -0.152 3.812 3.960 0.006 0.000 0.168 13 G C -0.099 174.859 174.900 0.098 0.000 1.006 13 G CA -0.184 44.946 45.100 0.049 0.000 0.684 13 G HN 0.640 nan 8.290 nan 0.000 0.489 14 V N 1.497 121.507 119.914 0.160 0.000 2.470 14 V HA 0.541 4.665 4.120 0.006 0.000 0.276 14 V C 1.325 177.476 176.094 0.094 0.000 1.040 14 V CA 1.114 63.516 62.300 0.171 0.000 1.008 14 V CB 1.045 33.036 31.823 0.280 0.000 0.990 14 V HN 0.764 nan 8.190 nan 0.000 0.477 15 A N 4.881 127.730 122.820 0.049 0.000 1.999 15 A HA 0.333 4.657 4.320 0.006 0.000 0.200 15 A C 0.720 178.283 177.584 -0.036 0.000 1.363 15 A CA 0.654 52.697 52.037 0.011 0.000 0.844 15 A CB 0.131 19.135 19.000 0.007 0.000 0.954 15 A HN 0.912 nan 8.150 nan 0.000 0.481 16 N N -1.698 116.965 118.700 -0.061 0.000 3.449 16 N HA 0.042 4.785 4.740 0.006 0.000 0.312 16 N C -0.604 174.760 175.510 -0.244 0.000 1.582 16 N CA -0.067 52.900 53.050 -0.139 0.000 0.850 16 N CB 0.013 38.434 38.487 -0.110 0.000 1.822 16 N HN 0.014 nan 8.380 nan 0.000 0.577 17 N N -0.179 118.303 118.700 -0.363 0.000 2.449 17 N HA 0.023 4.766 4.740 0.006 0.000 0.191 17 N C 0.066 175.426 175.510 -0.250 0.000 1.161 17 N CA 0.304 52.937 53.050 -0.696 0.000 0.863 17 N CB 0.020 38.109 38.487 -0.664 0.000 0.980 17 N HN 0.458 nan 8.380 nan 0.000 0.458 18 K N -0.249 120.109 120.400 -0.071 0.000 2.380 18 K HA 0.185 4.509 4.320 0.006 0.000 0.198 18 K C -0.012 176.643 176.600 0.091 0.000 1.070 18 K CA -0.150 56.163 56.287 0.044 0.000 1.040 18 K CB 0.611 33.115 32.500 0.006 0.000 0.903 18 K HN 0.010 nan 8.250 nan 0.000 0.549 19 S N 1.956 117.710 115.700 0.089 0.000 2.558 19 S HA 0.058 4.532 4.470 0.006 0.000 0.288 19 S C 1.679 176.381 174.600 0.169 0.000 1.318 19 S CA -0.141 58.126 58.200 0.112 0.000 1.056 19 S CB 0.586 63.854 63.200 0.114 0.000 0.853 19 S HN 0.111 nan 8.310 nan 0.000 0.505 20 I N 1.867 122.512 120.570 0.126 0.000 2.226 20 I HA -0.242 3.931 4.170 0.006 0.000 0.245 20 I C 2.572 178.774 176.117 0.142 0.000 1.100 20 I CA 1.530 62.904 61.300 0.124 0.000 1.374 20 I CB -1.126 36.933 38.000 0.099 0.000 1.057 20 I HN 0.783 nan 8.210 nan 0.000 0.413 21 A N 0.272 123.183 122.820 0.151 0.000 1.978 21 A HA -0.286 4.038 4.320 0.006 0.000 0.220 21 A C 2.291 180.013 177.584 0.229 0.000 1.170 21 A CA 1.654 53.791 52.037 0.166 0.000 0.636 21 A CB -0.971 18.124 19.000 0.158 0.000 0.810 21 A HN 0.595 nan 8.150 nan 0.000 0.448 22 Y N 0.161 120.545 120.300 0.141 0.000 2.243 22 Y HA 0.117 4.671 4.550 0.006 0.000 0.293 22 Y C 2.386 178.369 175.900 0.138 0.000 1.124 22 Y CA 1.225 59.422 58.100 0.163 0.000 1.159 22 Y CB -0.652 37.870 38.460 0.104 0.000 1.008 22 Y HN 0.224 nan 8.280 nan 0.000 0.527 23 G N 1.172 109.980 108.800 0.013 0.000 2.476 23 G HA2 -0.290 3.674 3.960 0.006 0.000 0.218 23 G HA3 -0.290 3.674 3.960 0.006 0.000 0.218 23 G C 1.621 176.480 174.900 -0.068 0.000 1.164 23 G CA 1.591 46.643 45.100 -0.080 0.000 0.768 23 G HN 0.522 nan 8.290 nan 0.000 0.560 24 I N 1.293 121.872 120.570 0.016 0.000 2.394 24 I HA -0.117 4.057 4.170 0.006 0.000 0.251 24 I C 3.224 179.363 176.117 0.036 0.000 1.136 24 I CA 0.820 62.141 61.300 0.036 0.000 1.425 24 I CB -0.165 37.877 38.000 0.069 0.000 1.079 24 I HN 0.248 nan 8.210 nan 0.000 0.425 25 A N 0.122 122.967 122.820 0.041 0.000 1.898 25 A HA -0.254 4.070 4.320 0.006 0.000 0.216 25 A C 2.325 179.946 177.584 0.063 0.000 1.181 25 A CA 1.546 53.644 52.037 0.103 0.000 0.620 25 A CB -0.648 18.494 19.000 0.237 0.000 0.819 25 A HN 0.448 nan 8.150 nan 0.000 0.442 26 Q N -0.469 119.232 119.800 -0.164 0.000 2.030 26 Q HA -0.203 4.141 4.340 0.006 0.000 0.204 26 Q C 2.391 178.433 176.000 0.069 0.000 0.986 26 Q CA 2.109 57.822 55.803 -0.149 0.000 0.843 26 Q CB -0.257 28.241 28.738 -0.400 0.000 0.904 26 Q HN 0.622 nan 8.270 nan 0.000 0.420 27 S N -0.887 114.827 115.700 0.024 0.000 2.368 27 S HA -0.166 4.308 4.470 0.006 0.000 0.225 27 S C 1.990 176.634 174.600 0.073 0.000 1.030 27 S CA 1.402 59.634 58.200 0.053 0.000 0.999 27 S CB -0.453 62.766 63.200 0.033 0.000 0.844 27 S HN 0.646 nan 8.310 nan 0.000 0.459 28 C N 0.710 120.056 119.300 0.076 0.000 2.432 28 C HA 0.072 4.536 4.460 0.006 0.000 0.280 28 C C 2.189 177.270 174.990 0.152 0.000 1.353 28 C CA 0.443 59.499 59.018 0.063 0.000 1.766 28 C CB -1.876 25.896 27.740 0.052 0.000 1.924 28 C HN 0.774 nan 8.230 nan 0.000 0.509 29 F N 2.619 122.607 119.950 0.064 0.000 2.075 29 F HA -0.146 4.385 4.527 0.006 0.000 0.297 29 F C 2.036 177.870 175.800 0.057 0.000 1.113 29 F CA 1.990 60.039 58.000 0.081 0.000 1.218 29 F CB -0.635 38.415 39.000 0.083 0.000 0.984 29 F HN 0.274 nan 8.300 nan 0.000 0.472 30 N N -0.405 118.273 118.700 -0.036 0.000 2.513 30 N HA -0.171 4.573 4.740 0.006 0.000 0.187 30 N C 0.883 176.316 175.510 -0.129 0.000 1.056 30 N CA 0.536 53.507 53.050 -0.131 0.000 0.907 30 N CB -0.080 38.422 38.487 0.024 0.000 0.954 30 N HN 0.379 nan 8.380 nan 0.000 0.445 31 Q N -0.468 119.286 119.800 -0.077 0.000 2.280 31 Q HA 0.168 4.512 4.340 0.006 0.000 0.201 31 Q C 1.025 176.983 176.000 -0.071 0.000 0.890 31 Q CA 0.070 55.846 55.803 -0.045 0.000 0.947 31 Q CB 0.907 29.659 28.738 0.024 0.000 1.081 31 Q HN 0.434 nan 8.270 nan 0.000 0.502 32 G N 0.570 109.288 108.800 -0.136 0.000 2.141 32 G HA2 -0.259 3.704 3.960 0.006 0.000 0.242 32 G HA3 -0.259 3.704 3.960 0.006 0.000 0.242 32 G C 0.309 175.209 174.900 0.001 0.000 0.982 32 G CA 0.112 45.148 45.100 -0.107 0.000 0.662 32 G HN 0.552 nan 8.290 nan 0.000 0.527 33 A N 0.168 123.036 122.820 0.079 0.000 2.388 33 A HA 0.702 5.026 4.320 0.006 0.000 0.257 33 A C 0.709 178.428 177.584 0.225 0.000 1.095 33 A CA 0.862 53.028 52.037 0.216 0.000 0.791 33 A CB 0.470 19.702 19.000 0.386 0.000 1.029 33 A HN 0.744 nan 8.150 nan 0.000 0.489 34 T N 3.407 118.067 114.554 0.177 0.000 2.780 34 T HA 0.473 4.826 4.350 0.006 0.000 0.294 34 T C -0.007 174.760 174.700 0.112 0.000 0.949 34 T CA 0.157 62.352 62.100 0.158 0.000 1.074 34 T CB -0.057 68.863 68.868 0.087 0.000 0.910 34 T HN 0.415 nan 8.240 nan 0.000 0.501 35 L N 2.349 123.683 121.223 0.185 0.000 2.334 35 L HA 0.840 5.184 4.340 0.006 0.000 0.272 35 L C 0.149 177.054 176.870 0.058 0.000 1.020 35 L CA -1.154 53.715 54.840 0.048 0.000 0.812 35 L CB 1.454 43.584 42.059 0.118 0.000 1.264 35 L HN 0.652 nan 8.230 nan 0.000 0.439 36 A N 2.218 124.907 122.820 -0.219 0.000 2.398 36 A HA 0.832 5.156 4.320 0.006 0.000 0.301 36 A C -1.334 176.060 177.584 -0.317 0.000 1.041 36 A CA -0.344 51.642 52.037 -0.085 0.000 0.711 36 A CB 0.970 19.938 19.000 -0.055 0.000 1.240 36 A HN 0.510 nan 8.150 nan 0.000 0.420 37 F N 0.582 120.515 119.950 -0.028 0.000 2.579 37 F HA 0.757 5.287 4.527 0.006 0.000 0.324 37 F C 0.867 176.685 175.800 0.030 0.000 1.058 37 F CA -0.345 57.667 58.000 0.021 0.000 0.944 37 F CB 2.812 41.837 39.000 0.041 0.000 1.245 37 F HN 0.603 nan 8.300 nan 0.000 0.477 38 T N -1.034 113.669 114.554 0.247 0.000 2.893 38 T HA 0.703 5.057 4.350 0.006 0.000 0.291 38 T C -1.335 173.450 174.700 0.142 0.000 1.028 38 T CA -0.738 61.429 62.100 0.112 0.000 0.995 38 T CB 1.581 70.461 68.868 0.020 0.000 1.051 38 T HN 0.560 nan 8.240 nan 0.000 0.470 39 Y N 1.379 121.713 120.300 0.057 0.000 2.570 39 Y HA 0.746 5.299 4.550 0.006 0.000 0.345 39 Y C 0.660 176.569 175.900 0.015 0.000 1.014 39 Y CA -1.786 56.331 58.100 0.027 0.000 1.063 39 Y CB 1.005 39.468 38.460 0.005 0.000 1.272 39 Y HN 0.561 nan 8.280 nan 0.000 0.477 40 L N 1.745 123.037 121.223 0.115 0.000 2.034 40 L HA 0.150 4.494 4.340 0.006 0.000 0.203 40 L C -0.196 176.740 176.870 0.110 0.000 1.074 40 L CA 1.553 56.418 54.840 0.042 0.000 0.748 40 L CB -0.635 41.433 42.059 0.015 0.000 0.905 40 L HN 0.987 nan 8.230 nan 0.000 0.439 41 N N -3.078 115.749 118.700 0.212 0.000 2.831 41 N HA 0.170 4.913 4.740 0.006 0.000 0.276 41 N C 0.344 175.996 175.510 0.236 0.000 1.416 41 N CA -0.556 52.615 53.050 0.203 0.000 0.799 41 N CB 0.148 38.683 38.487 0.080 0.000 1.554 41 N HN 0.002 nan 8.380 nan 0.000 0.541 42 E N -0.389 119.882 120.200 0.119 0.000 2.160 42 E HA -0.218 4.136 4.350 0.006 0.000 0.195 42 E C 1.153 177.707 176.600 -0.078 0.000 0.991 42 E CA 1.316 57.701 56.400 -0.025 0.000 0.810 42 E CB -0.021 29.668 29.700 -0.018 0.000 0.742 42 E HN 0.604 nan 8.360 nan 0.000 0.466 43 S N 0.564 116.248 115.700 -0.028 0.000 2.370 43 S HA -0.141 4.333 4.470 0.006 0.000 0.226 43 S C 2.004 176.570 174.600 -0.058 0.000 1.033 43 S CA 0.911 59.085 58.200 -0.043 0.000 1.011 43 S CB -0.132 63.054 63.200 -0.024 0.000 0.852 43 S HN 0.217 nan 8.310 nan 0.000 0.457 44 L N 0.968 122.176 121.223 -0.025 0.000 2.217 44 L HA 0.051 4.394 4.340 0.006 0.000 0.211 44 L C 2.715 179.530 176.870 -0.092 0.000 1.107 44 L CA 1.301 56.129 54.840 -0.020 0.000 0.783 44 L CB -0.467 41.627 42.059 0.059 0.000 0.919 44 L HN 0.465 nan 8.230 nan 0.000 0.442 45 E N 0.540 120.598 120.200 -0.238 0.000 2.265 45 E HA -0.254 4.100 4.350 0.006 0.000 0.196 45 E C 2.045 178.455 176.600 -0.317 0.000 0.996 45 E CA 0.725 56.806 56.400 -0.531 0.000 0.832 45 E CB 0.163 29.217 29.700 -1.076 0.000 0.756 45 E HN 0.187 nan 8.360 nan 0.000 0.491 46 K N 0.476 120.747 120.400 -0.215 0.000 2.442 46 K HA -0.106 4.218 4.320 0.006 0.000 0.198 46 K C 1.562 178.073 176.600 -0.148 0.000 1.042 46 K CA 0.743 56.932 56.287 -0.162 0.000 0.958 46 K CB 0.148 32.576 32.500 -0.120 0.000 0.766 46 K HN 0.087 nan 8.250 nan 0.000 0.474 47 R N -1.284 119.128 120.500 -0.147 0.000 2.257 47 R HA 0.114 4.458 4.340 0.006 0.000 0.195 47 R C 2.022 178.219 176.300 -0.172 0.000 0.921 47 R CA 0.053 56.066 56.100 -0.145 0.000 1.069 47 R CB 0.435 30.665 30.300 -0.117 0.000 1.115 47 R HN -0.111 nan 8.270 nan 0.000 0.571 48 V N 1.184 121.004 119.914 -0.156 0.000 2.548 48 V HA -0.144 3.980 4.120 0.006 0.000 0.249 48 V C 2.294 178.239 176.094 -0.249 0.000 1.055 48 V CA 1.373 63.572 62.300 -0.167 0.000 1.065 48 V CB -0.401 31.406 31.823 -0.026 0.000 0.681 48 V HN 0.214 nan 8.190 nan 0.000 0.462 49 R N 0.631 120.994 120.500 -0.228 0.000 2.088 49 R HA -0.114 4.230 4.340 0.006 0.000 0.232 49 R C 0.316 176.482 176.300 -0.222 0.000 1.136 49 R CA 2.335 58.302 56.100 -0.220 0.000 0.926 49 R CB -2.041 28.138 30.300 -0.202 0.000 0.837 49 R HN 0.452 nan 8.270 nan 0.000 0.429 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.721 178.891 177.300 -0.218 0.000 1.150 50 P CA 1.383 64.374 63.100 -0.181 0.000 0.837 50 P CB -0.192 31.415 31.700 -0.154 0.000 0.786 51 I N 0.220 120.626 120.570 -0.274 0.000 2.127 51 I HA -0.259 3.914 4.170 0.006 0.000 0.241 51 I C 2.662 178.521 176.117 -0.430 0.000 1.075 51 I CA 1.639 62.748 61.300 -0.319 0.000 1.334 51 I CB -0.877 36.902 38.000 -0.368 0.000 1.040 51 I HN -0.065 nan 8.210 nan 0.000 0.405 52 A N 0.156 122.611 122.820 -0.608 0.000 1.883 52 A HA -0.283 4.041 4.320 0.006 0.000 0.217 52 A C 2.231 179.652 177.584 -0.272 0.000 1.186 52 A CA 1.734 53.392 52.037 -0.631 0.000 0.624 52 A CB -0.712 18.011 19.000 -0.461 0.000 0.822 52 A HN 0.498 nan 8.150 nan 0.000 0.444 53 Q N -1.052 118.615 119.800 -0.222 0.000 2.084 53 Q HA -0.214 4.129 4.340 0.006 0.000 0.202 53 Q C 2.119 178.033 176.000 -0.144 0.000 0.978 53 Q CA 1.503 57.216 55.803 -0.150 0.000 0.844 53 Q CB -0.188 28.470 28.738 -0.133 0.000 0.898 53 Q HN 0.842 nan 8.270 nan 0.000 0.426 54 E N 0.629 120.725 120.200 -0.172 0.000 2.204 54 E HA -0.152 4.202 4.350 0.006 0.000 0.195 54 E C 0.898 177.333 176.600 -0.274 0.000 0.990 54 E CA 0.633 56.935 56.400 -0.163 0.000 0.821 54 E CB 0.164 29.785 29.700 -0.132 0.000 0.750 54 E HN 0.313 nan 8.360 nan 0.000 0.477 55 L N 0.418 121.434 121.223 -0.344 0.000 2.848 55 L HA 0.231 4.575 4.340 0.006 0.000 0.240 55 L C 0.147 176.837 176.870 -0.300 0.000 1.232 55 L CA -0.128 54.304 54.840 -0.679 0.000 1.031 55 L CB -0.309 41.492 42.059 -0.430 0.000 1.338 55 L HN 0.168 nan 8.230 nan 0.000 0.509 56 N N -0.718 117.927 118.700 -0.091 0.000 2.782 56 N HA -0.201 4.543 4.740 0.006 0.000 0.251 56 N C 0.121 175.692 175.510 0.101 0.000 1.101 56 N CA 0.804 53.907 53.050 0.090 0.000 0.764 56 N CB -0.352 38.322 38.487 0.312 0.000 1.122 56 N HN 0.309 nan 8.380 nan 0.000 0.561 57 S N -0.283 115.457 115.700 0.066 0.000 2.437 57 S HA 0.528 5.002 4.470 0.006 0.000 0.305 57 S C -1.883 172.673 174.600 -0.072 0.000 1.109 57 S CA -1.333 56.928 58.200 0.103 0.000 1.099 57 S CB 1.410 64.815 63.200 0.343 0.000 1.004 57 S HN 0.113 nan 8.310 nan 0.000 0.475 58 P HA 0.212 nan 4.420 nan 0.000 0.282 58 P C -0.880 176.133 177.300 -0.479 0.000 1.327 58 P CA -0.033 62.823 63.100 -0.406 0.000 0.949 58 P CB 0.090 31.471 31.700 -0.532 0.000 1.445 59 Y N 0.658 120.897 120.300 -0.102 0.000 2.751 59 Y HA 0.341 4.894 4.550 0.006 0.000 0.333 59 Y C 0.432 176.005 175.900 -0.544 0.000 1.122 59 Y CA -0.863 57.040 58.100 -0.330 0.000 1.367 59 Y CB 0.530 38.856 38.460 -0.222 0.000 1.242 59 Y HN -0.317 nan 8.280 nan 0.000 0.505 60 V N 4.291 123.953 119.914 -0.419 0.000 2.448 60 V HA 0.440 4.564 4.120 0.006 0.000 0.295 60 V C -0.792 175.179 176.094 -0.205 0.000 1.025 60 V CA -1.154 61.015 62.300 -0.219 0.000 0.859 60 V CB 0.766 32.586 31.823 -0.005 0.000 0.988 60 V HN 0.401 nan 8.190 nan 0.000 0.431 61 Y N 1.258 121.666 120.300 0.181 0.000 2.570 61 Y HA 0.552 5.105 4.550 0.006 0.000 0.345 61 Y C 0.196 175.827 175.900 -0.448 0.000 1.014 61 Y CA -1.505 56.588 58.100 -0.012 0.000 1.063 61 Y CB 1.330 39.759 38.460 -0.051 0.000 1.272 61 Y HN 0.634 nan 8.280 nan 0.000 0.477 62 E N 2.692 122.606 120.200 -0.478 0.000 2.283 62 E HA 0.511 4.864 4.350 0.006 0.000 0.278 62 E C -1.608 174.643 176.600 -0.582 0.000 1.027 62 E CA -0.510 55.280 56.400 -1.017 0.000 0.843 62 E CB 0.882 30.161 29.700 -0.701 0.000 1.062 62 E HN 0.588 nan 8.360 nan 0.000 0.401 63 L N 5.049 126.003 121.223 -0.449 0.000 2.753 63 L HA 0.288 4.631 4.340 0.006 0.000 0.259 63 L C -2.087 174.737 176.870 -0.077 0.000 0.958 63 L CA -0.470 54.246 54.840 -0.206 0.000 0.955 63 L CB 1.662 43.573 42.059 -0.247 0.000 1.317 63 L HN 0.682 nan 8.230 nan 0.000 0.436 64 D N 3.831 124.284 120.400 0.088 0.000 2.453 64 D HA 0.217 4.861 4.640 0.006 0.000 0.238 64 D C 1.268 177.473 176.300 -0.158 0.000 1.088 64 D CA -0.327 53.632 54.000 -0.070 0.000 0.854 64 D CB 1.891 42.625 40.800 -0.110 0.000 1.076 64 D HN 0.419 nan 8.370 nan 0.000 0.533 65 V N 2.389 122.271 119.914 -0.053 0.000 2.794 65 V HA -0.174 3.949 4.120 0.006 0.000 0.260 65 V C 1.500 177.753 176.094 0.265 0.000 1.103 65 V CA 2.113 64.516 62.300 0.173 0.000 1.125 65 V CB -1.089 30.912 31.823 0.296 0.000 0.702 65 V HN 0.512 nan 8.190 nan 0.000 0.494 66 S N -1.051 114.694 115.700 0.075 0.000 2.558 66 S HA 0.206 4.680 4.470 0.006 0.000 0.217 66 S C 0.736 175.337 174.600 0.001 0.000 0.975 66 S CA -0.106 58.126 58.200 0.054 0.000 0.912 66 S CB -0.296 62.903 63.200 -0.001 0.000 0.776 66 S HN 0.614 nan 8.310 nan 0.000 0.526 67 K N 1.892 122.233 120.400 -0.098 0.000 2.347 67 K HA 0.401 4.725 4.320 0.006 0.000 0.262 67 K C 0.306 176.917 176.600 0.018 0.000 1.052 67 K CA -0.152 56.010 56.287 -0.209 0.000 0.946 67 K CB 1.103 33.148 32.500 -0.759 0.000 1.220 67 K HN 0.185 nan 8.250 nan 0.000 0.450 68 E N 1.710 122.005 120.200 0.158 0.000 2.160 68 E HA -0.239 4.114 4.350 0.006 0.000 0.195 68 E C 1.425 178.195 176.600 0.285 0.000 0.991 68 E CA 1.204 57.790 56.400 0.310 0.000 0.810 68 E CB 0.275 30.060 29.700 0.141 0.000 0.742 68 E HN 0.584 nan 8.360 nan 0.000 0.466 69 E N 0.790 121.086 120.200 0.159 0.000 2.274 69 E HA -0.211 4.143 4.350 0.006 0.000 0.194 69 E C 1.382 178.103 176.600 0.202 0.000 0.996 69 E CA 1.110 57.602 56.400 0.153 0.000 0.840 69 E CB -0.438 29.330 29.700 0.113 0.000 0.772 69 E HN 0.583 nan 8.360 nan 0.000 0.491 70 H N -0.594 118.472 119.070 -0.006 0.000 2.353 70 H HA -0.067 4.493 4.556 0.007 0.000 0.300 70 H C 1.685 176.923 175.328 -0.149 0.000 1.090 70 H CA 1.313 57.280 56.048 -0.135 0.000 1.327 70 H CB -0.112 29.479 29.762 -0.285 0.000 1.383 70 H HN 0.157 nan 8.280 nan 0.000 0.508 71 F N 1.390 121.415 119.950 0.125 0.000 2.161 71 F HA -0.185 4.345 4.527 0.005 0.000 0.300 71 F C 2.436 178.262 175.800 0.044 0.000 1.089 71 F CA 1.062 59.101 58.000 0.066 0.000 1.282 71 F CB -0.079 38.951 39.000 0.050 0.000 1.010 71 F HN -0.033 nan 8.300 nan 0.000 0.485 72 K N -0.132 120.391 120.400 0.205 0.000 2.148 72 K HA -0.053 4.270 4.320 0.006 0.000 0.204 72 K C 2.229 178.884 176.600 0.092 0.000 1.050 72 K CA 1.187 57.535 56.287 0.101 0.000 0.942 72 K CB -0.563 31.966 32.500 0.049 0.000 0.724 72 K HN 0.188 nan 8.250 nan 0.000 0.446 73 S N 1.701 117.426 115.700 0.042 0.000 2.368 73 S HA -0.120 4.353 4.470 0.006 0.000 0.224 73 S C 1.886 176.424 174.600 -0.104 0.000 1.029 73 S CA 0.675 58.856 58.200 -0.031 0.000 0.988 73 S CB -0.256 62.898 63.200 -0.077 0.000 0.838 73 S HN 0.149 nan 8.310 nan 0.000 0.462 74 L N 1.160 122.316 121.223 -0.111 0.000 1.978 74 L HA -0.186 4.157 4.340 0.006 0.000 0.218 74 L C 1.988 178.754 176.870 -0.174 0.000 1.075 74 L CA 1.970 56.689 54.840 -0.203 0.000 0.767 74 L CB -1.077 40.933 42.059 -0.081 0.000 0.890 74 L HN 0.362 nan 8.230 nan 0.000 0.434 75 Y N 0.792 121.021 120.300 -0.119 0.000 1.956 75 Y HA -0.423 4.131 4.550 0.006 0.000 0.258 75 Y C 2.466 178.287 175.900 -0.132 0.000 1.152 75 Y CA 2.620 60.665 58.100 -0.093 0.000 1.093 75 Y CB -0.846 37.594 38.460 -0.033 0.000 0.945 75 Y HN 0.445 nan 8.280 nan 0.000 0.488 76 N N -0.709 118.081 118.700 0.150 0.000 2.132 76 N HA -0.244 4.500 4.740 0.006 0.000 0.191 76 N C 1.882 177.305 175.510 -0.145 0.000 1.015 76 N CA 1.516 54.581 53.050 0.024 0.000 0.864 76 N CB -0.277 38.251 38.487 0.068 0.000 1.006 76 N HN 0.301 nan 8.380 nan 0.000 0.430 77 S N 0.107 115.647 115.700 -0.268 0.000 2.356 77 S HA -0.123 4.350 4.470 0.006 0.000 0.223 77 S C 2.315 176.676 174.600 -0.400 0.000 1.032 77 S CA 1.412 59.347 58.200 -0.442 0.000 1.005 77 S CB -0.332 62.263 63.200 -1.009 0.000 0.867 77 S HN 0.425 nan 8.310 nan 0.000 0.449 78 V N 1.007 120.654 119.914 -0.445 0.000 2.591 78 V HA 0.079 4.203 4.120 0.006 0.000 0.249 78 V C 2.018 177.968 176.094 -0.240 0.000 1.053 78 V CA 1.714 63.868 62.300 -0.244 0.000 1.068 78 V CB -0.683 31.018 31.823 -0.203 0.000 0.689 78 V HN 0.395 nan 8.190 nan 0.000 0.462 79 K N 0.799 121.005 120.400 -0.323 0.000 2.209 79 K HA -0.206 4.117 4.320 0.006 0.000 0.204 79 K C 2.294 178.793 176.600 -0.168 0.000 1.048 79 K CA 1.790 57.891 56.287 -0.310 0.000 0.940 79 K CB -0.165 32.063 32.500 -0.454 0.000 0.729 79 K HN 0.615 nan 8.250 nan 0.000 0.451 80 K N 0.028 120.355 120.400 -0.122 0.000 2.166 80 K HA -0.077 4.246 4.320 0.006 0.000 0.201 80 K C 0.868 177.462 176.600 -0.010 0.000 1.052 80 K CA 1.336 57.596 56.287 -0.046 0.000 0.969 80 K CB 0.177 32.667 32.500 -0.016 0.000 0.761 80 K HN 0.059 nan 8.250 nan 0.000 0.459 81 D N 0.647 121.046 120.400 -0.002 0.000 2.149 81 D HA 0.002 4.646 4.640 0.006 0.000 0.206 81 D C 1.742 177.949 176.300 -0.155 0.000 0.967 81 D CA 1.037 55.059 54.000 0.036 0.000 0.848 81 D CB 0.257 41.169 40.800 0.186 0.000 0.998 81 D HN 0.192 nan 8.370 nan 0.000 0.474 82 L N -1.567 119.517 121.223 -0.231 0.000 2.672 82 L HA 0.334 4.677 4.340 0.006 0.000 0.236 82 L C 1.803 178.576 176.870 -0.163 0.000 1.092 82 L CA 0.391 55.076 54.840 -0.258 0.000 0.887 82 L CB 0.441 42.300 42.059 -0.333 0.000 1.168 82 L HN 0.151 nan 8.230 nan 0.000 0.502 83 G N 0.994 109.705 108.800 -0.149 0.000 2.480 83 G HA2 -0.369 3.595 3.960 0.006 0.000 0.246 83 G HA3 -0.369 3.595 3.960 0.006 0.000 0.246 83 G C 0.399 175.219 174.900 -0.133 0.000 1.073 83 G CA 0.660 45.685 45.100 -0.125 0.000 0.643 83 G HN 0.558 nan 8.290 nan 0.000 0.525 84 S N -1.306 114.314 115.700 -0.134 0.000 2.596 84 S HA 0.810 5.284 4.470 0.006 0.000 0.270 84 S C -1.497 173.024 174.600 -0.133 0.000 1.155 84 S CA -0.805 57.324 58.200 -0.117 0.000 0.827 84 S CB 2.611 65.766 63.200 -0.075 0.000 1.130 84 S HN 1.058 nan 8.310 nan 0.000 0.467 85 L N 1.300 122.454 121.223 -0.115 0.000 2.408 85 L HA 0.610 4.954 4.340 0.006 0.000 0.268 85 L C -0.276 176.547 176.870 -0.078 0.000 0.986 85 L CA -0.173 54.584 54.840 -0.137 0.000 0.820 85 L CB 2.054 44.028 42.059 -0.140 0.000 1.303 85 L HN 0.930 nan 8.230 nan 0.000 0.411 86 D N 2.407 122.760 120.400 -0.078 0.000 2.423 86 D HA 0.156 4.800 4.640 0.006 0.000 0.212 86 D C -0.506 175.912 176.300 0.198 0.000 1.060 86 D CA 0.940 54.983 54.000 0.072 0.000 0.872 86 D CB 0.935 41.833 40.800 0.163 0.000 1.012 86 D HN 0.296 nan 8.370 nan 0.000 0.503 87 F N -0.066 119.874 119.950 -0.018 0.000 2.635 87 F HA 0.525 5.056 4.527 0.006 0.000 0.314 87 F C -1.800 173.992 175.800 -0.013 0.000 1.119 87 F CA -1.318 56.674 58.000 -0.014 0.000 1.000 87 F CB 0.732 39.724 39.000 -0.014 0.000 1.278 87 F HN -0.373 nan 8.300 nan 0.000 0.446 88 I N 3.860 124.526 120.570 0.160 0.000 2.433 88 I HA 0.550 4.723 4.170 0.006 0.000 0.292 88 I C -0.981 175.239 176.117 0.171 0.000 1.001 88 I CA -1.389 59.963 61.300 0.086 0.000 1.119 88 I CB 2.105 40.139 38.000 0.058 0.000 1.289 88 I HN 0.528 nan 8.210 nan 0.000 0.438 89 V N 5.467 125.472 119.914 0.151 0.000 2.328 89 V HA 0.197 4.321 4.120 0.006 0.000 0.278 89 V C -0.037 176.151 176.094 0.157 0.000 1.021 89 V CA -0.501 61.896 62.300 0.162 0.000 0.838 89 V CB 1.026 32.938 31.823 0.149 0.000 0.999 89 V HN 0.629 nan 8.190 nan 0.000 0.447 90 H N 4.100 123.217 119.070 0.078 0.000 2.724 90 H HA 0.369 4.928 4.556 0.006 0.000 0.278 90 H C -0.496 174.881 175.328 0.082 0.000 1.159 90 H CA -0.069 56.024 56.048 0.076 0.000 1.254 90 H CB 1.197 30.998 29.762 0.066 0.000 1.412 90 H HN 0.552 nan 8.280 nan 0.000 0.488 91 S N 5.578 121.190 115.700 -0.146 0.000 2.080 91 S HA 0.379 4.853 4.470 0.006 0.000 0.162 91 S C -0.999 173.511 174.600 -0.150 0.000 1.618 91 S CA -0.467 57.685 58.200 -0.080 0.000 1.200 91 S CB -0.347 62.867 63.200 0.025 0.000 1.135 91 S HN 0.414 nan 8.310 nan 0.000 0.455 92 V N 1.805 121.548 119.914 -0.285 0.000 2.971 92 V HA 0.972 5.096 4.120 0.006 0.000 0.309 92 V C -0.657 175.420 176.094 -0.028 0.000 1.130 92 V CA -0.676 61.528 62.300 -0.159 0.000 0.964 92 V CB 1.974 33.671 31.823 -0.210 0.000 1.029 92 V HN 0.667 nan 8.190 nan 0.000 0.427 93 A N 3.604 126.463 122.820 0.065 0.000 2.547 93 A HA 0.841 5.165 4.320 0.006 0.000 0.298 93 A C -1.841 175.861 177.584 0.197 0.000 1.062 93 A CA -0.325 51.781 52.037 0.115 0.000 0.748 93 A CB 1.388 20.444 19.000 0.094 0.000 1.288 93 A HN 1.127 nan 8.150 nan 0.000 0.396 94 F N 1.271 121.219 119.950 -0.003 0.000 2.619 94 F HA 0.834 5.364 4.527 0.005 0.000 0.308 94 F C -0.440 175.344 175.800 -0.026 0.000 1.097 94 F CA 0.395 58.388 58.000 -0.013 0.000 0.953 94 F CB 2.121 41.118 39.000 -0.004 0.000 1.287 94 F HN 1.528 nan 8.300 nan 0.000 0.446 95 A N 4.529 126.631 122.820 -1.196 0.000 2.594 95 A HA 0.710 5.034 4.320 0.006 0.000 0.296 95 A C -3.127 173.860 177.584 -0.995 0.000 1.061 95 A CA -1.443 50.107 52.037 -0.811 0.000 0.689 95 A CB 1.151 19.912 19.000 -0.399 0.000 1.280 95 A HN 0.433 nan 8.150 nan 0.000 0.406 96 P HA 0.176 nan 4.420 nan 0.000 0.267 96 P C 0.719 177.885 177.300 -0.224 0.000 1.200 96 P CA -0.014 62.907 63.100 -0.298 0.000 0.772 96 P CB 0.717 32.356 31.700 -0.102 0.000 0.855 97 K N 2.089 122.411 120.400 -0.129 0.000 2.074 97 K HA -0.248 4.075 4.320 0.006 0.000 0.209 97 K C 1.469 178.034 176.600 -0.058 0.000 1.048 97 K CA 1.928 58.168 56.287 -0.078 0.000 0.926 97 K CB -0.201 32.284 32.500 -0.025 0.000 0.713 97 K HN 0.409 nan 8.250 nan 0.000 0.444 98 E N 0.021 120.196 120.200 -0.042 0.000 2.058 98 E HA -0.164 4.189 4.350 0.006 0.000 0.194 98 E C 1.932 178.518 176.600 -0.023 0.000 0.997 98 E CA 1.413 57.799 56.400 -0.024 0.000 0.801 98 E CB -0.510 29.184 29.700 -0.011 0.000 0.746 98 E HN 0.404 nan 8.360 nan 0.000 0.450 99 A N 0.827 123.623 122.820 -0.040 0.000 2.076 99 A HA -0.125 4.199 4.320 0.006 0.000 0.220 99 A C 1.661 179.227 177.584 -0.029 0.000 1.160 99 A CA 0.958 52.976 52.037 -0.033 0.000 0.653 99 A CB -0.287 18.675 19.000 -0.063 0.000 0.801 99 A HN 0.199 nan 8.150 nan 0.000 0.455 100 L N -0.126 121.070 121.223 -0.044 0.000 2.728 100 L HA 0.202 4.545 4.340 0.006 0.000 0.235 100 L C 0.280 177.176 176.870 0.044 0.000 1.197 100 L CA 0.503 55.337 54.840 -0.011 0.000 0.992 100 L CB -1.178 40.856 42.059 -0.042 0.000 1.263 100 L HN 0.725 nan 8.230 nan 0.000 0.484 101 E N -2.283 117.935 120.200 0.030 0.000 2.433 101 E HA 0.586 4.940 4.350 0.006 0.000 0.278 101 E C 0.163 176.787 176.600 0.041 0.000 0.976 101 E CA -0.398 55.985 56.400 -0.029 0.000 0.793 101 E CB 1.915 31.562 29.700 -0.088 0.000 1.311 101 E HN -0.007 nan 8.360 nan 0.000 0.460 102 G N 1.289 110.114 108.800 0.041 0.000 2.562 102 G HA2 -0.223 3.741 3.960 0.006 0.000 0.250 102 G HA3 -0.223 3.741 3.960 0.006 0.000 0.250 102 G C -0.145 174.900 174.900 0.241 0.000 1.269 102 G CA -0.078 45.099 45.100 0.130 0.000 0.919 102 G HN 1.359 nan 8.290 nan 0.000 0.574 103 S N -0.714 115.074 115.700 0.146 0.000 2.638 103 S HA 0.675 5.149 4.470 0.006 0.000 0.298 103 S C 1.377 176.036 174.600 0.098 0.000 1.111 103 S CA -0.016 58.262 58.200 0.130 0.000 1.027 103 S CB 1.893 65.147 63.200 0.090 0.000 1.064 103 S HN 1.410 nan 8.310 nan 0.000 0.525 104 L N 0.917 122.199 121.223 0.099 0.000 2.191 104 L HA -0.023 4.321 4.340 0.006 0.000 0.212 104 L C 1.921 178.825 176.870 0.055 0.000 1.103 104 L CA 1.436 56.326 54.840 0.082 0.000 0.769 104 L CB -0.928 41.188 42.059 0.095 0.000 0.908 104 L HN 0.842 nan 8.230 nan 0.000 0.438 105 L N -0.052 121.198 121.223 0.045 0.000 2.079 105 L HA -0.248 4.095 4.340 0.006 0.000 0.210 105 L C 2.182 179.063 176.870 0.018 0.000 1.081 105 L CA 1.492 56.346 54.840 0.024 0.000 0.752 105 L CB -0.285 41.786 42.059 0.020 0.000 0.896 105 L HN 0.326 nan 8.230 nan 0.000 0.433 106 E N -1.226 118.991 120.200 0.028 0.000 2.502 106 E HA -0.005 4.348 4.350 0.006 0.000 0.194 106 E C 0.405 177.019 176.600 0.023 0.000 1.062 106 E CA -0.073 56.341 56.400 0.023 0.000 0.867 106 E CB -0.009 29.708 29.700 0.027 0.000 0.888 106 E HN 0.338 nan 8.360 nan 0.000 0.510 107 T N 1.718 116.291 114.554 0.031 0.000 2.940 107 T HA 0.075 4.429 4.350 0.006 0.000 0.309 107 T C 0.381 175.101 174.700 0.033 0.000 1.056 107 T CA -0.153 61.971 62.100 0.041 0.000 1.137 107 T CB 0.892 69.801 68.868 0.069 0.000 0.976 107 T HN 0.129 nan 8.240 nan 0.000 0.547 108 S N 2.082 117.810 115.700 0.046 0.000 2.617 108 S HA 0.352 4.826 4.470 0.006 0.000 0.283 108 S C 1.202 175.848 174.600 0.076 0.000 1.189 108 S CA -1.086 57.139 58.200 0.041 0.000 1.036 108 S CB 1.441 64.664 63.200 0.038 0.000 1.014 108 S HN 0.750 nan 8.310 nan 0.000 0.522 109 K N 0.945 121.374 120.400 0.048 0.000 2.211 109 K HA -0.134 4.189 4.320 0.006 0.000 0.204 109 K C 2.075 178.770 176.600 0.158 0.000 1.047 109 K CA 1.492 57.827 56.287 0.080 0.000 0.935 109 K CB -0.406 32.111 32.500 0.029 0.000 0.728 109 K HN 0.608 nan 8.250 nan 0.000 0.452 110 S N -0.296 115.465 115.700 0.103 0.000 2.345 110 S HA -0.051 4.423 4.470 0.006 0.000 0.219 110 S C 1.928 176.585 174.600 0.094 0.000 1.031 110 S CA 1.066 59.320 58.200 0.089 0.000 0.984 110 S CB -0.239 62.997 63.200 0.059 0.000 0.874 110 S HN 0.488 nan 8.310 nan 0.000 0.451 111 A N 0.688 123.559 122.820 0.086 0.000 1.933 111 A HA -0.004 4.320 4.320 0.006 0.000 0.218 111 A C 1.938 179.563 177.584 0.068 0.000 1.175 111 A CA 1.583 53.651 52.037 0.052 0.000 0.628 111 A CB -1.025 17.991 19.000 0.028 0.000 0.814 111 A HN 0.660 nan 8.150 nan 0.000 0.444 112 F N 1.737 121.680 119.950 -0.012 0.000 2.046 112 F HA -0.243 4.286 4.527 0.004 0.000 0.297 112 F C 1.957 177.759 175.800 0.003 0.000 1.123 112 F CA 2.298 60.293 58.000 -0.008 0.000 1.199 112 F CB -0.397 38.602 39.000 -0.003 0.000 0.972 112 F HN 0.215 nan 8.300 nan 0.000 0.474 113 N N -0.226 118.494 118.700 0.034 0.000 2.364 113 N HA -0.131 4.612 4.740 0.006 0.000 0.183 113 N C 1.759 177.217 175.510 -0.088 0.000 1.022 113 N CA 1.670 54.673 53.050 -0.079 0.000 0.883 113 N CB -0.654 37.879 38.487 0.077 0.000 0.965 113 N HN 0.386 nan 8.380 nan 0.000 0.438 114 T N 0.435 114.970 114.554 -0.031 0.000 2.851 114 T HA 0.090 4.444 4.350 0.006 0.000 0.262 114 T C 1.973 176.671 174.700 -0.003 0.000 1.043 114 T CA 0.974 63.088 62.100 0.023 0.000 1.140 114 T CB -0.106 68.809 68.868 0.078 0.000 0.872 114 T HN 0.288 nan 8.240 nan 0.000 0.446 115 A N 2.023 124.786 122.820 -0.094 0.000 1.877 115 A HA -0.066 4.257 4.320 0.006 0.000 0.216 115 A C 2.266 179.777 177.584 -0.121 0.000 1.186 115 A CA 1.375 53.340 52.037 -0.120 0.000 0.620 115 A CB -0.546 18.353 19.000 -0.169 0.000 0.822 115 A HN 0.291 nan 8.150 nan 0.000 0.443 116 M N -0.215 119.237 119.600 -0.248 0.000 2.175 116 M HA -0.102 4.382 4.480 0.006 0.000 0.264 116 M C 1.869 178.140 176.300 -0.049 0.000 1.063 116 M CA 1.373 56.545 55.300 -0.214 0.000 1.119 116 M CB -1.577 30.768 32.600 -0.424 0.000 1.377 116 M HN 0.538 nan 8.290 nan 0.000 0.415 117 E N 0.221 120.405 120.200 -0.026 0.000 2.015 117 E HA -0.114 4.239 4.350 0.006 0.000 0.191 117 E C 2.076 178.765 176.600 0.149 0.000 0.991 117 E CA 0.938 57.381 56.400 0.072 0.000 0.802 117 E CB 0.027 29.745 29.700 0.030 0.000 0.759 117 E HN 0.302 nan 8.360 nan 0.000 0.447 118 I N 1.057 121.707 120.570 0.135 0.000 2.286 118 I HA -0.158 4.016 4.170 0.006 0.000 0.248 118 I C 1.942 178.170 176.117 0.186 0.000 1.115 118 I CA 1.251 62.654 61.300 0.172 0.000 1.392 118 I CB -0.853 37.265 38.000 0.197 0.000 1.065 118 I HN -0.038 nan 8.210 nan 0.000 0.418 119 S N -0.589 115.200 115.700 0.148 0.000 2.535 119 S HA 0.172 4.646 4.470 0.006 0.000 0.214 119 S C 1.711 176.416 174.600 0.176 0.000 0.980 119 S CA 0.023 58.319 58.200 0.161 0.000 0.907 119 S CB 0.760 64.017 63.200 0.095 0.000 0.790 119 S HN 0.228 nan 8.310 nan 0.000 0.510 120 V N -1.162 118.830 119.914 0.130 0.000 3.177 120 V HA 0.150 4.274 4.120 0.006 0.000 0.219 120 V C 1.350 177.462 176.094 0.030 0.000 1.344 120 V CA 0.012 62.356 62.300 0.073 0.000 1.324 120 V CB -0.607 31.242 31.823 0.044 0.000 1.165 120 V HN 0.414 nan 8.190 nan 0.000 0.510 121 Y N 2.420 122.711 120.300 -0.014 0.000 2.333 121 Y HA -0.215 4.339 4.550 0.006 0.000 0.290 121 Y C 2.735 178.613 175.900 -0.035 0.000 1.144 121 Y CA 1.760 59.836 58.100 -0.041 0.000 1.228 121 Y CB -0.028 38.405 38.460 -0.044 0.000 0.985 121 Y HN 0.394 nan 8.280 nan 0.000 0.542 122 S N -0.285 115.463 115.700 0.081 0.000 2.399 122 S HA -0.228 4.246 4.470 0.006 0.000 0.231 122 S C 1.972 176.542 174.600 -0.049 0.000 1.022 122 S CA 1.307 59.587 58.200 0.133 0.000 0.983 122 S CB -1.033 62.395 63.200 0.380 0.000 0.803 122 S HN 0.483 nan 8.310 nan 0.000 0.480 123 L N 1.330 122.381 121.223 -0.286 0.000 2.083 123 L HA 0.163 4.506 4.340 0.006 0.000 0.209 123 L C 2.178 178.822 176.870 -0.377 0.000 1.083 123 L CA 1.452 55.926 54.840 -0.610 0.000 0.752 123 L CB -0.509 41.091 42.059 -0.766 0.000 0.899 123 L HN 0.380 nan 8.230 nan 0.000 0.433 124 I N -0.677 119.625 120.570 -0.447 0.000 2.202 124 I HA -0.254 3.920 4.170 0.006 0.000 0.242 124 I C 2.504 178.307 176.117 -0.523 0.000 1.091 124 I CA 1.599 62.601 61.300 -0.496 0.000 1.368 124 I CB -0.294 37.293 38.000 -0.690 0.000 1.058 124 I HN 0.398 nan 8.210 nan 0.000 0.410 125 E N 0.978 120.765 120.200 -0.690 0.000 2.072 125 E HA -0.238 4.116 4.350 0.006 0.000 0.190 125 E C 2.218 178.526 176.600 -0.488 0.000 0.982 125 E CA 0.832 56.838 56.400 -0.657 0.000 0.803 125 E CB 0.056 29.235 29.700 -0.868 0.000 0.755 125 E HN 0.259 nan 8.360 nan 0.000 0.453 126 L N 0.884 121.971 121.223 -0.226 0.000 2.012 126 L HA -0.189 4.155 4.340 0.006 0.000 0.210 126 L C 2.227 179.111 176.870 0.024 0.000 1.073 126 L CA 2.210 57.127 54.840 0.129 0.000 0.748 126 L CB -0.903 41.315 42.059 0.265 0.000 0.891 126 L HN 0.114 nan 8.230 nan 0.000 0.431 127 T N -0.432 114.080 114.554 -0.071 0.000 2.701 127 T HA -0.189 4.164 4.350 0.006 0.000 0.263 127 T C 1.812 176.468 174.700 -0.074 0.000 1.040 127 T CA 1.603 63.664 62.100 -0.066 0.000 1.147 127 T CB -0.503 68.305 68.868 -0.100 0.000 0.865 127 T HN 0.506 nan 8.240 nan 0.000 0.426 128 N N 0.257 118.880 118.700 -0.128 0.000 2.272 128 N HA -0.136 4.608 4.740 0.006 0.000 0.185 128 N C 1.515 176.975 175.510 -0.082 0.000 1.014 128 N CA 1.327 54.306 53.050 -0.118 0.000 0.870 128 N CB 0.029 38.423 38.487 -0.155 0.000 0.975 128 N HN 0.297 nan 8.380 nan 0.000 0.433 129 T N 0.929 115.443 114.554 -0.067 0.000 2.851 129 T HA 0.049 4.403 4.350 0.006 0.000 0.262 129 T C 1.816 176.601 174.700 0.140 0.000 1.043 129 T CA 0.573 62.676 62.100 0.006 0.000 1.140 129 T CB 0.081 68.986 68.868 0.062 0.000 0.872 129 T HN 0.183 nan 8.240 nan 0.000 0.446 130 L N 0.788 122.085 121.223 0.124 0.000 2.558 130 L HA 0.197 4.541 4.340 0.006 0.000 0.225 130 L C 2.385 179.297 176.870 0.069 0.000 1.128 130 L CA 0.283 55.201 54.840 0.129 0.000 0.868 130 L CB -0.333 41.763 42.059 0.062 0.000 1.006 130 L HN 0.205 nan 8.230 nan 0.000 0.454 131 K N 1.756 122.173 120.400 0.029 0.000 2.071 131 K HA -0.205 4.118 4.320 0.006 0.000 0.217 131 K C -0.700 175.893 176.600 -0.011 0.000 1.054 131 K CA 2.035 58.307 56.287 -0.024 0.000 0.937 131 K CB -0.837 31.616 32.500 -0.077 0.000 0.719 131 K HN 0.197 nan 8.250 nan 0.000 0.454 132 P HA -0.069 nan 4.420 nan 0.000 0.247 132 P C 0.435 177.758 177.300 0.038 0.000 1.225 132 P CA 0.729 63.863 63.100 0.058 0.000 0.768 132 P CB 0.259 32.031 31.700 0.120 0.000 1.020 133 L N -1.361 119.862 121.223 0.001 0.000 2.766 133 L HA 0.275 4.619 4.340 0.006 0.000 0.242 133 L C 0.865 177.698 176.870 -0.062 0.000 1.136 133 L CA 0.093 54.883 54.840 -0.083 0.000 0.933 133 L CB -0.208 41.738 42.059 -0.189 0.000 1.241 133 L HN -0.103 nan 8.230 nan 0.000 0.522 134 L N 0.749 121.954 121.223 -0.029 0.000 2.276 134 L HA 0.274 4.618 4.340 0.006 0.000 0.286 134 L C 0.213 177.086 176.870 0.005 0.000 1.061 134 L CA -0.325 54.505 54.840 -0.016 0.000 0.807 134 L CB 0.586 42.641 42.059 -0.007 0.000 1.177 134 L HN 0.148 nan 8.230 nan 0.000 0.429 135 N N 2.036 120.741 118.700 0.009 0.000 2.354 135 N HA 0.116 4.860 4.740 0.006 0.000 0.246 135 N C -0.288 175.253 175.510 0.052 0.000 1.285 135 N CA -0.425 52.639 53.050 0.024 0.000 0.925 135 N CB 0.350 38.846 38.487 0.015 0.000 1.174 135 N HN 0.458 nan 8.380 nan 0.000 0.478 136 N N 0.045 118.779 118.700 0.057 0.000 2.492 136 N HA 0.206 4.950 4.740 0.006 0.000 0.262 136 N C 1.291 176.838 175.510 0.063 0.000 1.202 136 N CA 0.680 53.781 53.050 0.085 0.000 0.926 136 N CB 0.474 38.978 38.487 0.029 0.000 1.078 136 N HN 0.741 nan 8.380 nan 0.000 0.454 137 G N -0.389 108.466 108.800 0.092 0.000 2.175 137 G HA2 -0.215 3.748 3.960 0.006 0.000 0.244 137 G HA3 -0.215 3.748 3.960 0.006 0.000 0.244 137 G C 0.333 175.268 174.900 0.058 0.000 0.982 137 G CA 0.161 45.297 45.100 0.060 0.000 0.641 137 G HN 0.915 nan 8.290 nan 0.000 0.527 138 A N -0.222 122.640 122.820 0.070 0.000 2.507 138 A HA 0.627 4.951 4.320 0.006 0.000 0.235 138 A C 0.784 178.410 177.584 0.069 0.000 1.070 138 A CA 1.426 53.509 52.037 0.077 0.000 0.768 138 A CB 0.617 19.653 19.000 0.060 0.000 1.011 138 A HN 1.662 nan 8.150 nan 0.000 0.502 139 S N 0.216 115.976 115.700 0.100 0.000 2.594 139 S HA 0.556 5.029 4.470 0.006 0.000 0.296 139 S C -1.073 173.587 174.600 0.100 0.000 1.124 139 S CA -0.544 57.696 58.200 0.068 0.000 1.011 139 S CB 0.975 64.186 63.200 0.019 0.000 1.016 139 S HN 0.862 nan 8.310 nan 0.000 0.485 140 V N 5.773 125.723 119.914 0.060 0.000 2.378 140 V HA 0.606 4.730 4.120 0.006 0.000 0.288 140 V C -0.549 175.580 176.094 0.059 0.000 1.016 140 V CA -0.721 61.619 62.300 0.067 0.000 0.840 140 V CB 1.119 32.962 31.823 0.034 0.000 0.994 140 V HN 0.776 nan 8.190 nan 0.000 0.431 141 L N 4.531 125.810 121.223 0.092 0.000 2.346 141 L HA 0.892 5.236 4.340 0.006 0.000 0.274 141 L C -0.063 176.885 176.870 0.130 0.000 1.007 141 L CA 0.554 55.447 54.840 0.089 0.000 0.818 141 L CB 2.261 44.371 42.059 0.084 0.000 1.284 141 L HN 0.768 nan 8.230 nan 0.000 0.424 142 T N 3.702 118.331 114.554 0.125 0.000 2.831 142 T HA 0.684 5.038 4.350 0.006 0.000 0.287 142 T C -1.677 173.108 174.700 0.143 0.000 1.070 142 T CA -0.649 61.566 62.100 0.192 0.000 1.010 142 T CB 0.879 69.862 68.868 0.190 0.000 1.264 142 T HN 0.394 nan 8.240 nan 0.000 0.532 143 L N 2.430 123.747 121.223 0.157 0.000 2.362 143 L HA 0.680 5.024 4.340 0.006 0.000 0.275 143 L C 0.152 177.101 176.870 0.131 0.000 0.998 143 L CA -0.482 54.430 54.840 0.120 0.000 0.820 143 L CB 1.423 43.550 42.059 0.113 0.000 1.270 143 L HN 0.751 nan 8.230 nan 0.000 0.415 144 S N 2.252 118.015 115.700 0.106 0.000 2.841 144 S HA 0.791 5.265 4.470 0.006 0.000 0.318 144 S C -1.758 172.968 174.600 0.210 0.000 1.127 144 S CA -0.269 58.016 58.200 0.141 0.000 0.883 144 S CB 1.948 65.186 63.200 0.064 0.000 1.271 144 S HN 0.445 nan 8.310 nan 0.000 0.567 145 Y N 0.475 120.808 120.300 0.055 0.000 2.571 145 Y HA 0.424 4.978 4.550 0.006 0.000 0.341 145 Y C 0.426 176.361 175.900 0.059 0.000 1.076 145 Y CA -0.877 57.242 58.100 0.033 0.000 1.029 145 Y CB 0.782 39.221 38.460 -0.035 0.000 1.308 145 Y HN 0.594 nan 8.280 nan 0.000 0.461 146 L N 2.863 123.739 121.223 -0.578 0.000 2.137 146 L HA -0.183 4.161 4.340 0.006 0.000 0.213 146 L C 1.856 178.499 176.870 -0.378 0.000 1.085 146 L CA 2.360 57.007 54.840 -0.322 0.000 0.760 146 L CB -0.670 41.191 42.059 -0.329 0.000 0.893 146 L HN 1.107 nan 8.230 nan 0.000 0.434 147 G N -0.719 107.644 108.800 -0.729 0.000 2.532 147 G HA2 -0.367 3.597 3.960 0.006 0.000 0.222 147 G HA3 -0.367 3.597 3.960 0.006 0.000 0.222 147 G C 1.675 176.629 174.900 0.091 0.000 1.102 147 G CA 1.089 46.036 45.100 -0.255 0.000 0.742 147 G HN 0.624 nan 8.290 nan 0.000 0.577 148 S N 0.392 116.157 115.700 0.108 0.000 2.370 148 S HA -0.151 4.323 4.470 0.006 0.000 0.226 148 S C 2.085 176.754 174.600 0.115 0.000 1.033 148 S CA 2.124 60.414 58.200 0.150 0.000 1.011 148 S CB -0.655 62.619 63.200 0.123 0.000 0.852 148 S HN 0.592 nan 8.310 nan 0.000 0.457 149 T N -2.658 111.949 114.554 0.089 0.000 3.040 149 T HA 0.462 4.815 4.350 0.006 0.000 0.266 149 T C 0.124 174.869 174.700 0.075 0.000 1.005 149 T CA -0.594 61.559 62.100 0.088 0.000 0.906 149 T CB 0.264 69.189 68.868 0.096 0.000 1.082 149 T HN 0.055 nan 8.240 nan 0.000 0.531 150 K N 0.890 121.325 120.400 0.059 0.000 2.508 150 K HA 0.351 4.675 4.320 0.006 0.000 0.260 150 K C -1.805 174.840 176.600 0.074 0.000 0.949 150 K CA -0.869 55.455 56.287 0.061 0.000 0.834 150 K CB 2.330 34.843 32.500 0.022 0.000 1.365 150 K HN 0.246 nan 8.250 nan 0.000 0.437 151 Y N 2.750 123.055 120.300 0.008 0.000 2.402 151 Y HA 0.254 4.807 4.550 0.004 0.000 0.333 151 Y C -0.617 175.276 175.900 -0.012 0.000 1.076 151 Y CA 0.140 58.246 58.100 0.010 0.000 1.299 151 Y CB 0.571 39.024 38.460 -0.012 0.000 1.197 151 Y HN 0.302 nan 8.280 nan 0.000 0.517 152 M N 5.847 124.983 119.600 -0.775 0.000 2.393 152 M HA 0.377 4.861 4.480 0.006 0.000 0.299 152 M C -0.325 175.508 176.300 -0.778 0.000 1.103 152 M CA -1.071 53.875 55.300 -0.591 0.000 0.910 152 M CB 1.459 33.908 32.600 -0.251 0.000 1.659 152 M HN 0.807 nan 8.290 nan 0.000 0.445 153 A N 2.249 124.723 122.820 -0.577 0.000 2.573 153 A HA -0.024 4.300 4.320 0.006 0.000 0.266 153 A C 0.283 177.787 177.584 -0.133 0.000 1.007 153 A CA 0.829 52.638 52.037 -0.380 0.000 0.878 153 A CB -1.252 17.665 19.000 -0.138 0.000 0.886 153 A HN 1.022 nan 8.150 nan 0.000 0.507 154 H N -0.393 118.664 119.070 -0.020 0.000 2.731 154 H HA -0.270 4.290 4.556 0.007 0.000 0.305 154 H C 0.282 175.671 175.328 0.101 0.000 1.132 154 H CA 1.480 57.565 56.048 0.061 0.000 1.148 154 H CB -2.041 27.756 29.762 0.059 0.000 1.379 154 H HN 0.802 nan 8.280 nan 0.000 0.398 155 Y N 0.507 120.801 120.300 -0.010 0.000 2.395 155 Y HA -0.130 4.425 4.550 0.008 0.000 0.293 155 Y C 1.556 177.487 175.900 0.052 0.000 1.123 155 Y CA 1.227 59.348 58.100 0.035 0.000 1.227 155 Y CB 0.031 38.520 38.460 0.048 0.000 1.012 155 Y HN 0.532 nan 8.280 nan 0.000 0.552 156 N N -1.298 117.463 118.700 0.103 0.000 1.111 156 N HA -0.421 4.323 4.740 0.006 0.000 0.131 156 N C 1.048 176.557 175.510 -0.001 0.000 0.608 156 N CA 1.689 54.781 53.050 0.070 0.000 0.899 156 N CB -1.347 37.181 38.487 0.068 0.000 1.303 156 N HN 0.156 nan 8.380 nan 0.000 0.543 157 V N 0.230 120.127 119.914 -0.029 0.000 2.720 157 V HA -0.162 3.962 4.120 0.006 0.000 0.256 157 V C 2.100 178.123 176.094 -0.118 0.000 1.082 157 V CA 2.124 64.415 62.300 -0.014 0.000 1.101 157 V CB -0.319 31.512 31.823 0.014 0.000 0.693 157 V HN 0.435 nan 8.190 nan 0.000 0.479 158 M N 0.560 119.962 119.600 -0.329 0.000 2.319 158 M HA 0.097 4.581 4.480 0.006 0.000 0.265 158 M C 1.868 177.977 176.300 -0.318 0.000 1.068 158 M CA 1.775 56.768 55.300 -0.511 0.000 1.118 158 M CB -1.022 30.946 32.600 -1.054 0.000 1.395 158 M HN 0.262 nan 8.290 nan 0.000 0.435 159 G N -0.375 108.347 108.800 -0.130 0.000 2.421 159 G HA2 -0.102 3.862 3.960 0.006 0.000 0.217 159 G HA3 -0.102 3.862 3.960 0.006 0.000 0.217 159 G C 1.262 176.267 174.900 0.176 0.000 1.143 159 G CA 0.600 45.875 45.100 0.291 0.000 0.784 159 G HN 0.422 nan 8.290 nan 0.000 0.541 160 L N 1.313 122.600 121.223 0.107 0.000 2.056 160 L HA 0.162 4.506 4.340 0.006 0.000 0.207 160 L C 3.222 180.140 176.870 0.080 0.000 1.078 160 L CA 1.547 56.454 54.840 0.112 0.000 0.749 160 L CB -0.927 41.219 42.059 0.145 0.000 0.901 160 L HN 0.259 nan 8.230 nan 0.000 0.433 161 A N -0.664 122.176 122.820 0.033 0.000 1.865 161 A HA -0.197 4.126 4.320 0.006 0.000 0.217 161 A C 2.230 179.860 177.584 0.077 0.000 1.191 161 A CA 1.550 53.597 52.037 0.018 0.000 0.623 161 A CB -0.415 18.573 19.000 -0.019 0.000 0.826 161 A HN 0.230 nan 8.150 nan 0.000 0.444 162 K N 0.093 120.571 120.400 0.130 0.000 2.280 162 K HA 0.037 4.360 4.320 0.006 0.000 0.202 162 K C 2.020 178.696 176.600 0.126 0.000 1.047 162 K CA 1.140 57.523 56.287 0.160 0.000 0.942 162 K CB -0.773 31.883 32.500 0.260 0.000 0.739 162 K HN 0.499 nan 8.250 nan 0.000 0.457 163 A N 1.126 124.019 122.820 0.122 0.000 1.898 163 A HA 0.048 4.372 4.320 0.006 0.000 0.214 163 A C 2.361 180.000 177.584 0.092 0.000 1.183 163 A CA 1.584 53.684 52.037 0.105 0.000 0.622 163 A CB -0.417 18.649 19.000 0.110 0.000 0.824 163 A HN 0.252 nan 8.150 nan 0.000 0.444 164 A N -0.631 122.240 122.820 0.084 0.000 1.968 164 A HA 0.083 4.406 4.320 0.006 0.000 0.217 164 A C 2.062 179.687 177.584 0.068 0.000 1.169 164 A CA 1.470 53.551 52.037 0.073 0.000 0.638 164 A CB -0.532 18.500 19.000 0.053 0.000 0.812 164 A HN 0.542 nan 8.150 nan 0.000 0.446 165 L N 0.521 121.784 121.223 0.067 0.000 1.989 165 L HA -0.198 4.146 4.340 0.006 0.000 0.211 165 L C 2.218 179.121 176.870 0.055 0.000 1.071 165 L CA 2.540 57.416 54.840 0.059 0.000 0.749 165 L CB -0.691 41.419 42.059 0.085 0.000 0.890 165 L HN 0.538 nan 8.230 nan 0.000 0.431 166 E N -1.494 118.742 120.200 0.060 0.000 2.153 166 E HA -0.205 4.149 4.350 0.006 0.000 0.194 166 E C 2.235 178.869 176.600 0.057 0.000 0.988 166 E CA 1.192 57.618 56.400 0.043 0.000 0.811 166 E CB -0.211 29.508 29.700 0.031 0.000 0.746 166 E HN 0.509 nan 8.360 nan 0.000 0.466 167 S N 0.183 115.938 115.700 0.092 0.000 2.406 167 S HA -0.032 4.441 4.470 0.006 0.000 0.228 167 S C 2.021 176.761 174.600 0.233 0.000 1.020 167 S CA 0.824 59.117 58.200 0.155 0.000 0.965 167 S CB -0.006 63.308 63.200 0.189 0.000 0.798 167 S HN 0.332 nan 8.310 nan 0.000 0.488 168 A N 0.622 123.528 122.820 0.144 0.000 1.969 168 A HA 0.063 4.386 4.320 0.006 0.000 0.218 168 A C 2.231 179.866 177.584 0.086 0.000 1.169 168 A CA 1.334 53.440 52.037 0.114 0.000 0.635 168 A CB -0.797 18.213 19.000 0.017 0.000 0.810 168 A HN 0.419 nan 8.150 nan 0.000 0.445 169 V N 0.035 119.977 119.914 0.048 0.000 2.407 169 V HA -0.247 3.877 4.120 0.006 0.000 0.248 169 V C 2.656 178.756 176.094 0.011 0.000 1.055 169 V CA 2.137 64.447 62.300 0.017 0.000 1.049 169 V CB -0.726 31.102 31.823 0.007 0.000 0.662 169 V HN 0.531 nan 8.190 nan 0.000 0.455 170 R N -1.325 119.178 120.500 0.006 0.000 2.066 170 R HA -0.139 4.205 4.340 0.006 0.000 0.232 170 R C 2.307 178.534 176.300 -0.122 0.000 1.131 170 R CA 1.881 57.930 56.100 -0.084 0.000 0.955 170 R CB -0.423 29.781 30.300 -0.160 0.000 0.851 170 R HN 0.518 nan 8.270 nan 0.000 0.432 171 Y N 0.849 121.139 120.300 -0.016 0.000 2.263 171 Y HA -0.101 4.453 4.550 0.006 0.000 0.292 171 Y C 2.249 178.133 175.900 -0.026 0.000 1.130 171 Y CA 0.903 58.992 58.100 -0.018 0.000 1.179 171 Y CB -0.186 38.264 38.460 -0.017 0.000 0.998 171 Y HN -0.016 nan 8.280 nan 0.000 0.532 172 L N -0.879 120.412 121.223 0.112 0.000 2.083 172 L HA -0.238 4.105 4.340 0.006 0.000 0.209 172 L C 2.664 179.544 176.870 0.017 0.000 1.083 172 L CA 1.075 55.938 54.840 0.038 0.000 0.752 172 L CB -0.867 41.190 42.059 -0.004 0.000 0.899 172 L HN 0.246 nan 8.230 nan 0.000 0.433 173 A N -0.310 122.512 122.820 0.003 0.000 1.940 173 A HA -0.146 4.178 4.320 0.006 0.000 0.219 173 A C 2.279 179.855 177.584 -0.013 0.000 1.176 173 A CA 1.801 53.830 52.037 -0.013 0.000 0.631 173 A CB -0.652 18.330 19.000 -0.029 0.000 0.814 173 A HN 0.239 nan 8.150 nan 0.000 0.446 174 V N 0.069 119.975 119.914 -0.014 0.000 2.488 174 V HA -0.152 3.972 4.120 0.006 0.000 0.246 174 V C 2.080 178.186 176.094 0.019 0.000 1.046 174 V CA 1.950 64.243 62.300 -0.012 0.000 1.053 174 V CB -0.693 31.115 31.823 -0.025 0.000 0.679 174 V HN 0.438 nan 8.190 nan 0.000 0.458 175 D N 0.476 120.901 120.400 0.043 0.000 2.097 175 D HA -0.081 4.563 4.640 0.006 0.000 0.195 175 D C 1.890 178.234 176.300 0.072 0.000 0.989 175 D CA 1.406 55.438 54.000 0.054 0.000 0.827 175 D CB -0.083 40.741 40.800 0.041 0.000 0.966 175 D HN 0.341 nan 8.370 nan 0.000 0.456 176 L N -0.227 121.023 121.223 0.046 0.000 2.567 176 L HA 0.233 4.576 4.340 0.006 0.000 0.225 176 L C 2.268 179.182 176.870 0.074 0.000 1.119 176 L CA 0.133 55.010 54.840 0.061 0.000 0.871 176 L CB 0.127 42.188 42.059 0.003 0.000 1.036 176 L HN -0.005 nan 8.230 nan 0.000 0.459 177 G N 0.576 109.390 108.800 0.023 0.000 2.422 177 G HA2 -0.204 3.760 3.960 0.006 0.000 0.218 177 G HA3 -0.204 3.760 3.960 0.006 0.000 0.218 177 G C 1.591 176.416 174.900 -0.126 0.000 1.140 177 G CA 0.342 45.421 45.100 -0.035 0.000 0.775 177 G HN 0.317 nan 8.290 nan 0.000 0.545 178 K N 0.075 120.412 120.400 -0.104 0.000 2.113 178 K HA -0.124 4.200 4.320 0.006 0.000 0.208 178 K C 1.520 177.832 176.600 -0.480 0.000 1.047 178 K CA 1.224 57.348 56.287 -0.271 0.000 0.928 178 K CB -0.287 32.066 32.500 -0.246 0.000 0.716 178 K HN 0.454 nan 8.250 nan 0.000 0.446 179 H N 0.188 119.130 119.070 -0.213 0.000 2.567 179 H HA 0.106 4.666 4.556 0.006 0.000 0.294 179 H C -0.383 174.901 175.328 -0.073 0.000 1.050 179 H CA 0.003 55.974 56.048 -0.128 0.000 1.168 179 H CB -0.095 29.655 29.762 -0.020 0.000 1.422 179 H HN 0.325 nan 8.280 nan 0.000 0.562 180 H N -0.872 118.239 119.070 0.068 0.000 2.820 180 H HA -0.145 4.415 4.556 0.006 0.000 0.295 180 H C 0.078 175.430 175.328 0.040 0.000 1.187 180 H CA 0.704 56.775 56.048 0.038 0.000 1.144 180 H CB -2.167 27.610 29.762 0.026 0.000 1.354 180 H HN 0.428 nan 8.280 nan 0.000 0.395 181 I N 0.815 121.439 120.570 0.090 0.000 2.562 181 I HA 0.369 4.543 4.170 0.006 0.000 0.301 181 I C 0.786 176.921 176.117 0.031 0.000 1.003 181 I CA -0.631 60.708 61.300 0.065 0.000 1.127 181 I CB 1.821 39.853 38.000 0.053 0.000 1.304 181 I HN -0.064 nan 8.210 nan 0.000 0.446 182 R N 3.937 124.450 120.500 0.021 0.000 2.604 182 R HA 0.784 5.127 4.340 0.006 0.000 0.287 182 R C -1.443 174.857 176.300 -0.000 0.000 0.970 182 R CA -0.875 55.225 56.100 -0.001 0.000 0.946 182 R CB 2.287 32.574 30.300 -0.021 0.000 1.127 182 R HN 0.323 nan 8.270 nan 0.000 0.473 183 V N 2.242 122.151 119.914 -0.008 0.000 2.525 183 V HA 0.404 4.528 4.120 0.006 0.000 0.299 183 V C -0.711 175.378 176.094 -0.009 0.000 1.034 183 V CA -0.909 61.388 62.300 -0.005 0.000 0.863 183 V CB 1.717 33.535 31.823 -0.008 0.000 0.999 183 V HN 0.872 nan 8.190 nan 0.000 0.423 184 N N 1.490 120.190 118.700 0.000 0.000 2.697 184 N HA 0.914 5.658 4.740 0.006 0.000 0.272 184 N C -0.998 174.523 175.510 0.019 0.000 1.381 184 N CA -0.675 52.376 53.050 0.002 0.000 0.797 184 N CB 2.263 40.749 38.487 -0.003 0.000 1.523 184 N HN 0.894 nan 8.380 nan 0.000 0.518 185 A N 0.624 123.453 122.820 0.015 0.000 2.393 185 A HA 0.643 4.967 4.320 0.006 0.000 0.306 185 A C -1.568 176.021 177.584 0.009 0.000 1.050 185 A CA -0.488 51.559 52.037 0.017 0.000 0.724 185 A CB 0.826 19.821 19.000 -0.008 0.000 1.248 185 A HN 0.628 nan 8.150 nan 0.000 0.424 186 L N 2.404 123.643 121.223 0.026 0.000 2.294 186 L HA 0.560 4.904 4.340 0.006 0.000 0.283 186 L C 0.096 176.938 176.870 -0.046 0.000 1.015 186 L CA -0.253 54.599 54.840 0.020 0.000 0.831 186 L CB 1.498 43.608 42.059 0.084 0.000 1.217 186 L HN 0.629 nan 8.230 nan 0.000 0.420 187 S N 4.585 120.161 115.700 -0.207 0.000 2.681 187 S HA 0.577 5.051 4.470 0.006 0.000 0.313 187 S C 0.237 174.826 174.600 -0.017 0.000 1.137 187 S CA -0.490 57.568 58.200 -0.236 0.000 1.045 187 S CB 0.112 62.795 63.200 -0.863 0.000 1.208 187 S HN 0.733 nan 8.310 nan 0.000 0.523 188 A N 3.951 126.835 122.820 0.107 0.000 2.302 188 A HA 0.752 5.076 4.320 0.006 0.000 0.285 188 A C 0.880 178.625 177.584 0.269 0.000 1.105 188 A CA -0.250 51.883 52.037 0.160 0.000 0.816 188 A CB 0.250 19.327 19.000 0.129 0.000 1.067 188 A HN 0.847 nan 8.150 nan 0.000 0.489 189 G N 0.300 109.242 108.800 0.237 0.000 2.616 189 G HA2 0.530 4.493 3.960 0.006 0.000 0.268 189 G HA3 0.530 4.493 3.960 0.006 0.000 0.268 189 G C -2.367 172.653 174.900 0.200 0.000 1.213 189 G CA -1.266 43.987 45.100 0.255 0.000 0.926 189 G HN 0.639 nan 8.290 nan 0.000 0.523 190 P HA 0.150 nan 4.420 nan 0.000 0.264 190 P C -0.711 176.696 177.300 0.180 0.000 1.193 190 P CA 0.486 63.644 63.100 0.096 0.000 0.763 190 P CB 1.079 32.686 31.700 -0.154 0.000 0.810 191 I N 1.826 122.577 120.570 0.303 0.000 2.649 191 I HA 0.293 4.467 4.170 0.006 0.000 0.289 191 I C -0.349 175.878 176.117 0.183 0.000 1.222 191 I CA -1.385 60.048 61.300 0.223 0.000 1.046 191 I CB 2.113 40.194 38.000 0.135 0.000 1.272 191 I HN 0.072 nan 8.210 nan 0.000 0.425 192 R N 5.313 125.913 120.500 0.168 0.000 2.507 192 R HA 0.297 4.640 4.340 0.006 0.000 0.341 192 R C -0.740 175.544 176.300 -0.028 0.000 0.960 192 R CA 0.961 57.083 56.100 0.037 0.000 1.032 192 R CB -0.304 30.048 30.300 0.087 0.000 0.933 192 R HN 0.715 nan 8.270 nan 0.000 0.418 193 T N 0.717 115.201 114.554 -0.117 0.000 2.838 193 T HA 0.245 4.598 4.350 0.006 0.000 0.292 193 T C 0.763 175.394 174.700 -0.114 0.000 1.113 193 T CA -0.654 61.400 62.100 -0.078 0.000 1.008 193 T CB 0.782 69.622 68.868 -0.046 0.000 1.259 193 T HN 0.347 nan 8.240 nan 0.000 0.520 194 L N 1.754 122.935 121.223 -0.070 0.000 1.991 194 L HA -0.010 4.333 4.340 0.006 0.000 0.221 194 L C 2.843 179.663 176.870 -0.084 0.000 1.079 194 L CA 3.083 57.885 54.840 -0.065 0.000 0.778 194 L CB -1.361 40.675 42.059 -0.037 0.000 0.893 194 L HN 0.959 nan 8.230 nan 0.000 0.437 195 A N -1.191 121.585 122.820 -0.074 0.000 1.940 195 A HA -0.215 4.109 4.320 0.006 0.000 0.219 195 A C 2.383 179.862 177.584 -0.174 0.000 1.176 195 A CA 2.288 54.282 52.037 -0.071 0.000 0.631 195 A CB -1.052 17.934 19.000 -0.024 0.000 0.814 195 A HN 0.726 nan 8.150 nan 0.000 0.446 196 S N 0.249 115.752 115.700 -0.328 0.000 2.414 196 S HA -0.122 4.352 4.470 0.006 0.000 0.227 196 S C 2.044 176.200 174.600 -0.741 0.000 1.022 196 S CA 1.266 59.017 58.200 -0.748 0.000 0.958 196 S CB -0.793 61.712 63.200 -1.159 0.000 0.797 196 S HN 0.865 nan 8.310 nan 0.000 0.493 197 S N 1.873 117.327 115.700 -0.410 0.000 2.423 197 S HA 0.089 4.562 4.470 0.006 0.000 0.231 197 S C 1.644 176.171 174.600 -0.120 0.000 1.014 197 S CA 0.716 58.787 58.200 -0.215 0.000 0.965 197 S CB -1.026 62.105 63.200 -0.116 0.000 0.785 197 S HN 0.642 nan 8.310 nan 0.000 0.495 198 G N 1.049 109.778 108.800 -0.117 0.000 3.496 198 G HA2 0.532 4.495 3.960 0.006 0.000 0.273 198 G HA3 0.532 4.495 3.960 0.006 0.000 0.273 198 G C -0.124 174.753 174.900 -0.039 0.000 1.279 198 G CA -0.461 44.608 45.100 -0.052 0.000 1.041 198 G HN 0.513 nan 8.290 nan 0.000 0.539 199 I N 1.035 121.583 120.570 -0.037 0.000 2.499 199 I HA 0.403 4.576 4.170 0.006 0.000 0.288 199 I C 0.562 176.741 176.117 0.103 0.000 1.048 199 I CA -1.186 60.134 61.300 0.034 0.000 1.062 199 I CB 2.080 40.120 38.000 0.066 0.000 1.238 199 I HN 0.087 nan 8.210 nan 0.000 0.426 200 A N 4.333 127.196 122.820 0.072 0.000 2.587 200 A HA 0.067 4.391 4.320 0.006 0.000 0.235 200 A C 0.896 178.545 177.584 0.108 0.000 1.044 200 A CA 0.910 52.983 52.037 0.061 0.000 0.754 200 A CB -0.408 18.589 19.000 -0.006 0.000 0.968 200 A HN 1.139 nan 8.150 nan 0.000 0.509 201 D N -0.099 120.360 120.400 0.098 0.000 3.018 201 D HA -0.347 4.296 4.640 0.006 0.000 0.224 201 D C 0.074 176.450 176.300 0.128 0.000 1.185 201 D CA 1.645 55.706 54.000 0.101 0.000 0.858 201 D CB -2.265 38.577 40.800 0.069 0.000 1.112 201 D HN 0.574 nan 8.370 nan 0.000 0.415 202 F N 0.396 120.364 119.950 0.030 0.000 2.236 202 F HA -0.140 4.390 4.527 0.005 0.000 0.302 202 F C 2.392 178.217 175.800 0.041 0.000 1.073 202 F CA 1.434 59.449 58.000 0.025 0.000 1.336 202 F CB -0.082 38.924 39.000 0.011 0.000 1.040 202 F HN -0.088 nan 8.300 nan 0.000 0.507 203 R N -0.329 120.281 120.500 0.182 0.000 2.127 203 R HA -0.215 4.129 4.340 0.006 0.000 0.238 203 R C 2.328 178.672 176.300 0.074 0.000 1.134 203 R CA 1.567 57.745 56.100 0.129 0.000 0.975 203 R CB -0.699 29.678 30.300 0.129 0.000 0.865 203 R HN 0.338 nan 8.270 nan 0.000 0.447 204 M N -0.199 119.437 119.600 0.060 0.000 2.160 204 M HA -0.086 4.398 4.480 0.006 0.000 0.264 204 M C 1.546 177.854 176.300 0.013 0.000 1.073 204 M CA 1.617 56.975 55.300 0.096 0.000 1.142 204 M CB -0.097 32.552 32.600 0.082 0.000 1.358 204 M HN 0.035 nan 8.290 nan 0.000 0.422 205 I N 0.776 121.252 120.570 -0.157 0.000 2.264 205 I HA -0.291 3.883 4.170 0.006 0.000 0.248 205 I C 2.463 178.447 176.117 -0.222 0.000 1.111 205 I CA 1.102 62.256 61.300 -0.243 0.000 1.382 205 I CB -1.646 36.078 38.000 -0.460 0.000 1.060 205 I HN 0.310 nan 8.210 nan 0.000 0.418 206 L N 1.084 122.131 121.223 -0.294 0.000 1.994 206 L HA -0.177 4.167 4.340 0.006 0.000 0.208 206 L C 2.576 179.445 176.870 -0.002 0.000 1.071 206 L CA 1.939 56.678 54.840 -0.169 0.000 0.745 206 L CB -0.628 41.373 42.059 -0.097 0.000 0.892 206 L HN 0.122 nan 8.230 nan 0.000 0.431 207 K N -2.253 118.211 120.400 0.106 0.000 2.097 207 K HA -0.237 4.087 4.320 0.006 0.000 0.205 207 K C 1.995 178.784 176.600 0.315 0.000 1.050 207 K CA 1.651 58.072 56.287 0.223 0.000 0.938 207 K CB -0.423 32.274 32.500 0.328 0.000 0.718 207 K HN 0.320 nan 8.250 nan 0.000 0.442 208 W N 2.358 123.698 121.300 0.067 0.000 2.358 208 W HA -0.153 4.512 4.660 0.008 0.000 0.303 208 W C 1.665 178.113 176.519 -0.119 0.000 1.208 208 W CA 1.585 58.871 57.345 -0.099 0.000 1.274 208 W CB -0.391 28.845 29.460 -0.374 0.000 1.138 208 W HN 0.081 nan 8.180 nan 0.000 0.515 209 N N -0.148 118.488 118.700 -0.106 0.000 2.188 209 N HA -0.203 4.540 4.740 0.006 0.000 0.184 209 N C 1.712 177.127 175.510 -0.159 0.000 1.018 209 N CA 1.760 54.598 53.050 -0.352 0.000 0.858 209 N CB -0.525 37.715 38.487 -0.410 0.000 0.989 209 N HN 0.283 nan 8.380 nan 0.000 0.426 210 E N 0.297 120.453 120.200 -0.073 0.000 2.058 210 E HA -0.173 4.181 4.350 0.006 0.000 0.194 210 E C 1.648 178.206 176.600 -0.070 0.000 0.997 210 E CA 1.115 57.492 56.400 -0.039 0.000 0.801 210 E CB -0.057 29.647 29.700 0.006 0.000 0.746 210 E HN 0.371 nan 8.360 nan 0.000 0.450 211 I N 1.008 121.534 120.570 -0.073 0.000 2.333 211 I HA -0.178 3.996 4.170 0.006 0.000 0.246 211 I C 1.955 177.958 176.117 -0.190 0.000 1.106 211 I CA 0.610 61.832 61.300 -0.130 0.000 1.411 211 I CB -0.169 37.831 38.000 0.001 0.000 1.082 211 I HN 0.083 nan 8.210 nan 0.000 0.420 212 N N 1.274 119.802 118.700 -0.288 0.000 2.463 212 N HA 0.100 4.844 4.740 0.006 0.000 0.181 212 N C 0.657 176.098 175.510 -0.116 0.000 1.078 212 N CA 0.193 53.052 53.050 -0.319 0.000 0.902 212 N CB 0.212 38.272 38.487 -0.711 0.000 0.970 212 N HN 0.173 nan 8.380 nan 0.000 0.451 213 A N 1.880 124.688 122.820 -0.019 0.000 2.407 213 A HA 0.266 4.590 4.320 0.006 0.000 0.248 213 A C -1.276 176.277 177.584 -0.051 0.000 1.082 213 A CA -0.998 51.066 52.037 0.044 0.000 0.785 213 A CB 0.401 19.436 19.000 0.058 0.000 1.020 213 A HN -0.071 nan 8.150 nan 0.000 0.489 214 P HA -0.117 nan 4.420 nan 0.000 0.215 214 P C 0.968 178.232 177.300 -0.059 0.000 1.153 214 P CA 1.060 64.108 63.100 -0.086 0.000 0.853 214 P CB 0.064 31.698 31.700 -0.110 0.000 0.788 215 L N -1.412 119.787 121.223 -0.040 0.000 2.627 215 L HA 0.104 4.448 4.340 0.006 0.000 0.233 215 L C 0.388 177.240 176.870 -0.030 0.000 1.144 215 L CA 0.101 54.924 54.840 -0.027 0.000 0.892 215 L CB -0.628 41.424 42.059 -0.011 0.000 1.039 215 L HN -0.041 nan 8.230 nan 0.000 0.442 216 R N 1.407 121.879 120.500 -0.046 0.000 3.225 216 R HA -0.224 4.120 4.340 0.006 0.000 0.245 216 R C -0.288 175.985 176.300 -0.046 0.000 0.928 216 R CA 0.889 56.950 56.100 -0.064 0.000 0.632 216 R CB -1.748 28.505 30.300 -0.079 0.000 1.038 216 R HN 0.547 nan 8.270 nan 0.000 0.461 217 K N -1.729 118.655 120.400 -0.027 0.000 2.672 217 K HA 0.336 4.660 4.320 0.006 0.000 0.295 217 K C -1.316 175.285 176.600 0.002 0.000 1.042 217 K CA -1.167 55.114 56.287 -0.009 0.000 0.869 217 K CB 0.902 33.403 32.500 0.001 0.000 1.541 217 K HN -0.108 nan 8.250 nan 0.000 0.396 218 N N 0.525 119.234 118.700 0.015 0.000 2.489 218 N HA 0.334 5.077 4.740 0.006 0.000 0.284 218 N C -0.500 175.035 175.510 0.041 0.000 1.158 218 N CA -0.467 52.599 53.050 0.027 0.000 0.965 218 N CB 1.727 40.237 38.487 0.038 0.000 1.195 218 N HN 0.513 nan 8.380 nan 0.000 0.506 219 V N -0.709 119.238 119.914 0.055 0.000 2.775 219 V HA 0.438 4.562 4.120 0.006 0.000 0.299 219 V C 0.821 176.955 176.094 0.066 0.000 1.062 219 V CA -0.800 61.537 62.300 0.061 0.000 1.063 219 V CB 0.664 32.532 31.823 0.075 0.000 0.994 219 V HN 0.721 nan 8.190 nan 0.000 0.483 220 S N 3.665 119.401 115.700 0.060 0.000 2.693 220 S HA 0.444 4.918 4.470 0.006 0.000 0.276 220 S C 0.660 175.302 174.600 0.071 0.000 1.192 220 S CA -0.297 57.941 58.200 0.063 0.000 0.994 220 S CB 1.424 64.657 63.200 0.055 0.000 1.012 220 S HN 0.999 nan 8.310 nan 0.000 0.550 221 L N 0.578 121.848 121.223 0.078 0.000 2.141 221 L HA 0.096 4.439 4.340 0.006 0.000 0.209 221 L C 2.415 179.327 176.870 0.071 0.000 1.094 221 L CA 1.748 56.639 54.840 0.086 0.000 0.763 221 L CB -1.010 41.114 42.059 0.108 0.000 0.908 221 L HN 0.975 nan 8.230 nan 0.000 0.437 222 E N -0.358 119.879 120.200 0.063 0.000 2.051 222 E HA -0.244 4.110 4.350 0.006 0.000 0.192 222 E C 1.945 178.575 176.600 0.050 0.000 0.991 222 E CA 1.540 57.970 56.400 0.050 0.000 0.799 222 E CB -0.005 29.724 29.700 0.049 0.000 0.748 222 E HN 0.642 nan 8.360 nan 0.000 0.449 223 E N -0.035 120.195 120.200 0.051 0.000 2.058 223 E HA -0.195 4.159 4.350 0.006 0.000 0.194 223 E C 2.210 178.844 176.600 0.056 0.000 0.997 223 E CA 1.429 57.858 56.400 0.049 0.000 0.801 223 E CB -0.023 29.704 29.700 0.045 0.000 0.746 223 E HN 0.128 nan 8.360 nan 0.000 0.450 224 V N 0.976 120.928 119.914 0.064 0.000 2.343 224 V HA -0.212 3.912 4.120 0.006 0.000 0.247 224 V C 2.375 178.513 176.094 0.074 0.000 1.051 224 V CA 2.020 64.363 62.300 0.072 0.000 1.036 224 V CB -1.004 30.867 31.823 0.081 0.000 0.654 224 V HN 0.436 nan 8.190 nan 0.000 0.451 225 G N -0.243 108.594 108.800 0.062 0.000 2.422 225 G HA2 -0.266 3.697 3.960 0.006 0.000 0.218 225 G HA3 -0.266 3.697 3.960 0.006 0.000 0.218 225 G C 1.387 176.320 174.900 0.055 0.000 1.146 225 G CA 1.132 46.262 45.100 0.050 0.000 0.769 225 G HN 0.633 nan 8.290 nan 0.000 0.547 226 N N 0.670 119.406 118.700 0.060 0.000 2.216 226 N HA 0.064 4.808 4.740 0.006 0.000 0.183 226 N C 2.580 178.151 175.510 0.101 0.000 1.017 226 N CA 0.657 53.747 53.050 0.068 0.000 0.861 226 N CB -0.122 38.397 38.487 0.053 0.000 0.986 226 N HN 0.329 nan 8.380 nan 0.000 0.428 227 A N 1.090 123.975 122.820 0.108 0.000 1.883 227 A HA -0.096 4.228 4.320 0.006 0.000 0.217 227 A C 2.343 180.060 177.584 0.222 0.000 1.186 227 A CA 2.000 54.143 52.037 0.178 0.000 0.624 227 A CB -1.397 17.700 19.000 0.161 0.000 0.822 227 A HN 0.395 nan 8.150 nan 0.000 0.444 228 G N -0.981 107.905 108.800 0.143 0.000 2.433 228 G HA2 -0.263 3.701 3.960 0.006 0.000 0.216 228 G HA3 -0.263 3.701 3.960 0.006 0.000 0.216 228 G C 1.610 176.533 174.900 0.038 0.000 1.186 228 G CA 1.255 46.414 45.100 0.099 0.000 0.779 228 G HN 0.406 nan 8.290 nan 0.000 0.543 229 M N -0.148 119.465 119.600 0.022 0.000 2.089 229 M HA -0.196 4.288 4.480 0.006 0.000 0.257 229 M C 2.369 178.643 176.300 -0.044 0.000 1.071 229 M CA 2.007 57.278 55.300 -0.048 0.000 1.096 229 M CB -0.666 31.935 32.600 0.002 0.000 1.330 229 M HN 0.403 nan 8.290 nan 0.000 0.403 230 Y N 1.062 121.313 120.300 -0.080 0.000 2.070 230 Y HA -0.293 4.260 4.550 0.006 0.000 0.280 230 Y C 1.999 177.825 175.900 -0.123 0.000 1.148 230 Y CA 1.870 59.906 58.100 -0.107 0.000 1.125 230 Y CB -0.664 37.746 38.460 -0.082 0.000 0.975 230 Y HN 0.207 nan 8.280 nan 0.000 0.492 231 L N 0.445 121.604 121.223 -0.108 0.000 2.129 231 L HA -0.226 4.118 4.340 0.006 0.000 0.212 231 L C 2.099 178.833 176.870 -0.227 0.000 1.087 231 L CA 1.632 56.347 54.840 -0.209 0.000 0.757 231 L CB -1.187 40.871 42.059 -0.002 0.000 0.896 231 L HN 0.431 nan 8.230 nan 0.000 0.434 232 L N -1.749 119.345 121.223 -0.214 0.000 2.567 232 L HA 0.082 4.426 4.340 0.006 0.000 0.225 232 L C 1.227 177.906 176.870 -0.319 0.000 1.119 232 L CA -0.060 54.617 54.840 -0.272 0.000 0.871 232 L CB -0.286 41.514 42.059 -0.431 0.000 1.036 232 L HN 0.235 nan 8.230 nan 0.000 0.459 233 S N -1.584 113.937 115.700 -0.297 0.000 2.722 233 S HA 0.182 4.655 4.470 0.006 0.000 0.292 233 S C 1.279 175.741 174.600 -0.230 0.000 1.135 233 S CA -0.085 57.979 58.200 -0.226 0.000 1.003 233 S CB 1.599 64.699 63.200 -0.166 0.000 1.067 233 S HN 0.188 nan 8.310 nan 0.000 0.546 234 S N 0.652 116.273 115.700 -0.131 0.000 2.500 234 S HA -0.076 4.398 4.470 0.006 0.000 0.239 234 S C 1.526 175.998 174.600 -0.212 0.000 0.989 234 S CA 0.443 58.571 58.200 -0.119 0.000 0.951 234 S CB -0.769 62.421 63.200 -0.017 0.000 0.759 234 S HN 0.561 nan 8.310 nan 0.000 0.523 235 L N 2.491 123.510 121.223 -0.339 0.000 2.265 235 L HA 0.053 4.397 4.340 0.006 0.000 0.215 235 L C 2.288 178.906 176.870 -0.419 0.000 1.117 235 L CA 1.572 56.170 54.840 -0.402 0.000 0.782 235 L CB -0.845 40.935 42.059 -0.465 0.000 0.914 235 L HN 0.677 nan 8.230 nan 0.000 0.441 236 S N -3.176 112.178 115.700 -0.577 0.000 2.601 236 S HA 0.057 4.530 4.470 0.006 0.000 0.244 236 S C 1.646 176.073 174.600 -0.289 0.000 1.001 236 S CA 0.154 58.009 58.200 -0.575 0.000 0.984 236 S CB -0.279 62.321 63.200 -1.000 0.000 0.842 236 S HN 0.372 nan 8.310 nan 0.000 0.474 237 S N 0.919 116.496 115.700 -0.205 0.000 2.488 237 S HA -0.037 4.436 4.470 0.006 0.000 0.246 237 S C 1.586 176.139 174.600 -0.078 0.000 0.992 237 S CA 1.095 59.227 58.200 -0.114 0.000 0.963 237 S CB -0.861 62.292 63.200 -0.078 0.000 0.754 237 S HN 0.698 nan 8.310 nan 0.000 0.519 238 G N 0.107 108.855 108.800 -0.086 0.000 3.126 238 G HA2 0.438 4.402 3.960 0.006 0.000 0.224 238 G HA3 0.438 4.402 3.960 0.006 0.000 0.224 238 G C 0.015 174.884 174.900 -0.052 0.000 1.142 238 G CA -0.126 44.943 45.100 -0.052 0.000 0.759 238 G HN 0.429 nan 8.290 nan 0.000 0.550 239 V N 0.478 120.344 119.914 -0.080 0.000 2.472 239 V HA 0.760 4.884 4.120 0.006 0.000 0.290 239 V C -0.074 175.981 176.094 -0.064 0.000 1.037 239 V CA -0.505 61.752 62.300 -0.071 0.000 0.908 239 V CB 1.474 33.238 31.823 -0.097 0.000 0.985 239 V HN 0.120 nan 8.190 nan 0.000 0.454 240 S N 2.036 117.709 115.700 -0.044 0.000 2.578 240 S HA 0.572 5.046 4.470 0.006 0.000 0.285 240 S C 0.263 174.844 174.600 -0.032 0.000 1.126 240 S CA 0.393 58.571 58.200 -0.038 0.000 0.878 240 S CB 1.341 64.521 63.200 -0.034 0.000 1.091 240 S HN 2.123 nan 8.310 nan 0.000 0.450 241 G N 2.242 111.024 108.800 -0.029 0.000 2.176 241 G HA2 -0.211 3.753 3.960 0.006 0.000 0.252 241 G HA3 -0.211 3.753 3.960 0.006 0.000 0.252 241 G C -0.293 174.592 174.900 -0.025 0.000 1.024 241 G CA 0.831 45.912 45.100 -0.032 0.000 0.755 241 G HN 0.833 nan 8.290 nan 0.000 0.507 242 E N -0.148 120.041 120.200 -0.018 0.000 2.156 242 E HA 0.563 4.917 4.350 0.006 0.000 0.279 242 E C 0.092 176.687 176.600 -0.009 0.000 0.965 242 E CA -0.721 55.674 56.400 -0.008 0.000 0.789 242 E CB 1.517 31.215 29.700 -0.003 0.000 1.098 242 E HN 0.216 nan 8.360 nan 0.000 0.397 243 V N 5.546 125.439 119.914 -0.036 0.000 2.320 243 V HA 0.135 4.259 4.120 0.006 0.000 0.265 243 V C -0.465 175.543 176.094 -0.142 0.000 1.048 243 V CA -0.590 61.632 62.300 -0.130 0.000 0.865 243 V CB 0.115 31.815 31.823 -0.204 0.000 1.043 243 V HN 0.655 nan 8.190 nan 0.000 0.474 244 H N 5.182 124.133 119.070 -0.198 0.000 2.705 244 H HA 0.424 4.983 4.556 0.006 0.000 0.291 244 H C -0.757 174.459 175.328 -0.186 0.000 1.085 244 H CA -1.030 54.944 56.048 -0.122 0.000 1.357 244 H CB 0.393 30.149 29.762 -0.010 0.000 1.419 244 H HN 0.434 nan 8.280 nan 0.000 0.462 245 F N 4.894 124.644 119.950 -0.332 0.000 2.444 245 F HA 0.193 4.724 4.527 0.006 0.000 0.360 245 F C 0.077 175.663 175.800 -0.357 0.000 1.106 245 F CA -0.310 57.497 58.000 -0.321 0.000 1.170 245 F CB 0.821 39.548 39.000 -0.456 0.000 1.113 245 F HN 0.325 nan 8.300 nan 0.000 0.521 246 V N 3.810 123.715 119.914 -0.015 0.000 2.225 246 V HA 0.205 4.329 4.120 0.006 0.000 0.264 246 V C -0.466 175.702 176.094 0.123 0.000 1.067 246 V CA -0.537 61.758 62.300 -0.009 0.000 0.903 246 V CB 0.361 32.171 31.823 -0.021 0.000 1.136 246 V HN 0.751 nan 8.190 nan 0.000 0.456 247 D N 2.045 122.555 120.400 0.185 0.000 2.582 247 D HA 0.315 4.959 4.640 0.006 0.000 0.246 247 D C 0.879 177.271 176.300 0.154 0.000 1.334 247 D CA 0.111 54.236 54.000 0.208 0.000 0.805 247 D CB 0.662 41.656 40.800 0.324 0.000 1.087 247 D HN 0.641 nan 8.370 nan 0.000 0.499 248 A N 0.072 122.954 122.820 0.104 0.000 2.872 248 A HA 0.116 4.439 4.320 0.006 0.000 0.273 248 A C 1.798 179.406 177.584 0.039 0.000 1.442 248 A CA 1.220 53.293 52.037 0.060 0.000 0.801 248 A CB -2.213 16.817 19.000 0.049 0.000 1.031 248 A HN 1.553 nan 8.150 nan 0.000 0.582 249 G N -2.823 106.005 108.800 0.046 0.000 2.196 249 G HA2 -0.427 3.536 3.960 0.006 0.000 0.268 249 G HA3 -0.427 3.536 3.960 0.006 0.000 0.268 249 G C 0.867 175.601 174.900 -0.277 0.000 0.975 249 G CA 1.649 46.673 45.100 -0.126 0.000 0.648 249 G HN 2.071 nan 8.290 nan 0.000 0.538 250 Y N 1.749 121.941 120.300 -0.180 0.000 2.102 250 Y HA -0.343 4.211 4.550 0.006 0.000 0.280 250 Y C 2.885 178.610 175.900 -0.292 0.000 1.178 250 Y CA 2.732 60.715 58.100 -0.194 0.000 1.146 250 Y CB -0.282 38.129 38.460 -0.082 0.000 0.968 250 Y HN 0.714 nan 8.280 nan 0.000 0.504 251 H N -0.690 118.159 119.070 -0.368 0.000 2.496 251 H HA -0.154 4.405 4.556 0.006 0.000 0.296 251 H C 2.028 177.045 175.328 -0.518 0.000 1.107 251 H CA 1.808 57.500 56.048 -0.593 0.000 1.263 251 H CB -1.396 27.689 29.762 -1.129 0.000 1.369 251 H HN 0.459 nan 8.280 nan 0.000 0.541 252 V N -1.198 118.165 119.914 -0.917 0.000 3.041 252 V HA 0.055 4.179 4.120 0.006 0.000 0.260 252 V C 1.136 176.986 176.094 -0.407 0.000 1.105 252 V CA -0.005 61.953 62.300 -0.570 0.000 1.125 252 V CB -0.449 31.061 31.823 -0.523 0.000 0.730 252 V HN 0.049 nan 8.190 nan 0.000 0.479 253 M N 1.942 121.240 119.600 -0.503 0.000 2.239 253 M HA 0.344 4.828 4.480 0.006 0.000 0.348 253 M C 1.184 177.317 176.300 -0.279 0.000 1.239 253 M CA 0.670 55.732 55.300 -0.398 0.000 1.114 253 M CB 0.197 32.488 32.600 -0.516 0.000 1.641 253 M HN 0.287 nan 8.290 nan 0.000 0.453 254 G N 3.776 112.471 108.800 -0.175 0.000 3.324 254 G HA2 0.483 4.447 3.960 0.006 0.000 0.251 254 G HA3 0.483 4.447 3.960 0.006 0.000 0.251 254 G C 0.255 175.122 174.900 -0.056 0.000 1.072 254 G CA -0.130 44.907 45.100 -0.104 0.000 0.787 254 G HN 0.732 nan 8.290 nan 0.000 0.537 255 M N -2.857 116.706 119.600 -0.061 0.000 3.277 255 M HA 0.481 4.965 4.480 0.006 0.000 0.282 255 M C -0.292 175.987 176.300 -0.035 0.000 1.009 255 M CA -0.942 54.361 55.300 0.004 0.000 0.822 255 M CB 0.357 32.957 32.600 -0.000 0.000 1.620 255 M HN 0.015 nan 8.290 nan 0.000 0.557 256 G N 0.835 109.643 108.800 0.013 0.000 2.544 256 G HA2 0.562 4.526 3.960 0.006 0.000 0.242 256 G HA3 0.562 4.526 3.960 0.006 0.000 0.242 256 G C 0.091 174.927 174.900 -0.107 0.000 1.247 256 G CA -0.036 44.999 45.100 -0.109 0.000 0.840 256 G HN 1.010 nan 8.290 nan 0.000 0.578 257 A N 0.266 122.989 122.820 -0.162 0.000 2.429 257 A HA 0.506 4.830 4.320 0.006 0.000 0.242 257 A C 1.052 178.611 177.584 -0.041 0.000 1.088 257 A CA 0.536 52.508 52.037 -0.108 0.000 0.784 257 A CB 1.207 20.130 19.000 -0.130 0.000 1.038 257 A HN 1.708 nan 8.150 nan 0.000 0.501 258 V N -0.638 119.258 119.914 -0.029 0.000 3.103 258 V HA 0.053 4.177 4.120 0.006 0.000 0.250 258 V C 1.665 177.758 176.094 -0.002 0.000 1.749 258 V CA 1.426 63.726 62.300 0.001 0.000 1.013 258 V CB -0.757 31.070 31.823 0.007 0.000 0.930 258 V HN 1.097 nan 8.190 nan 0.000 0.384 259 E N 1.922 122.111 120.200 -0.019 0.000 2.239 259 E HA -0.391 3.963 4.350 0.006 0.000 0.240 259 E C 1.734 178.328 176.600 -0.009 0.000 1.079 259 E CA 2.958 59.346 56.400 -0.020 0.000 0.991 259 E CB -0.508 29.171 29.700 -0.034 0.000 0.863 259 E HN 0.748 nan 8.360 nan 0.000 0.491 260 E N 0.300 120.497 120.200 -0.005 0.000 2.070 260 E HA -0.160 4.194 4.350 0.006 0.000 0.197 260 E C 0.094 176.700 176.600 0.011 0.000 1.004 260 E CA 1.629 58.032 56.400 0.004 0.000 0.805 260 E CB -0.133 29.575 29.700 0.014 0.000 0.744 260 E HN 0.073 nan 8.360 nan 0.000 0.451 261 K N 1.501 121.913 120.400 0.018 0.000 2.292 261 K HA 0.088 4.412 4.320 0.006 0.000 0.290 261 K C -0.207 176.400 176.600 0.012 0.000 1.083 261 K CA 0.228 56.526 56.287 0.018 0.000 0.918 261 K CB 0.943 33.459 32.500 0.027 0.000 1.089 261 K HN 0.116 nan 8.250 nan 0.000 0.473 262 D N 1.821 122.225 120.400 0.007 0.000 2.388 262 D HA -0.028 4.616 4.640 0.006 0.000 0.208 262 D C 0.614 176.917 176.300 0.005 0.000 1.035 262 D CA 0.325 54.327 54.000 0.004 0.000 0.875 262 D CB 0.337 41.138 40.800 0.001 0.000 0.984 262 D HN 0.380 nan 8.370 nan 0.000 0.508 263 N N 1.595 120.299 118.700 0.005 0.000 2.217 263 N HA -0.274 4.470 4.740 0.006 0.000 0.195 263 N C 1.479 176.992 175.510 0.005 0.000 0.950 263 N CA 2.184 55.236 53.050 0.005 0.000 0.910 263 N CB -0.089 38.401 38.487 0.005 0.000 1.073 263 N HN 0.083 nan 8.380 nan 0.000 0.663 264 K N -1.040 119.365 120.400 0.008 0.000 2.608 264 K HA 0.540 4.864 4.320 0.006 0.000 0.209 264 K C -1.371 175.236 176.600 0.012 0.000 1.369 264 K CA 0.529 56.822 56.287 0.009 0.000 1.029 264 K CB 0.504 33.010 32.500 0.010 0.000 1.139 264 K HN 0.290 nan 8.250 nan 0.000 0.623 265 A N 0.275 123.102 122.820 0.013 0.000 2.012 265 A HA -0.015 4.308 4.320 0.006 0.000 0.504 265 A C -0.446 177.153 177.584 0.025 0.000 0.596 265 A CA 1.007 53.054 52.037 0.016 0.000 0.413 265 A CB -1.917 17.090 19.000 0.012 0.000 2.918 265 A HN 0.212 nan 8.150 nan 0.000 0.406 266 T N 3.473 118.047 114.554 0.033 0.000 2.893 266 T HA 0.605 4.958 4.350 0.006 0.000 0.293 266 T C 0.072 174.811 174.700 0.065 0.000 1.027 266 T CA -0.735 61.393 62.100 0.048 0.000 0.988 266 T CB 1.126 70.020 68.868 0.044 0.000 1.043 266 T HN 0.856 nan 8.240 nan 0.000 0.461 267 L N 3.181 124.459 121.223 0.092 0.000 2.513 267 L HA 0.066 4.410 4.340 0.006 0.000 0.272 267 L C 1.434 178.396 176.870 0.152 0.000 1.187 267 L CA 0.017 54.932 54.840 0.124 0.000 0.895 267 L CB 0.023 42.193 42.059 0.186 0.000 1.147 267 L HN 0.575 nan 8.230 nan 0.000 0.483 268 L N 3.969 125.271 121.223 0.132 0.000 2.129 268 L HA -0.259 4.085 4.340 0.006 0.000 0.212 268 L C 1.815 178.841 176.870 0.260 0.000 1.087 268 L CA 1.624 56.568 54.840 0.172 0.000 0.757 268 L CB -0.916 41.175 42.059 0.053 0.000 0.896 268 L HN 0.766 nan 8.230 nan 0.000 0.434 269 W N 0.570 121.898 121.300 0.047 0.000 2.374 269 W HA -0.204 4.460 4.660 0.006 0.000 0.288 269 W C 1.435 178.025 176.519 0.119 0.000 1.218 269 W CA 1.318 58.719 57.345 0.093 0.000 1.245 269 W CB 0.057 29.600 29.460 0.138 0.000 1.126 269 W HN 0.252 nan 8.180 nan 0.000 0.545 270 D N 0.664 121.178 120.400 0.191 0.000 2.317 270 D HA -0.057 4.587 4.640 0.006 0.000 0.211 270 D C 2.112 178.395 176.300 -0.028 0.000 0.966 270 D CA 0.988 55.024 54.000 0.060 0.000 0.876 270 D CB -0.197 40.672 40.800 0.116 0.000 0.927 270 D HN 0.300 nan 8.370 nan 0.000 0.519 271 L N -0.548 120.674 121.223 -0.002 0.000 2.408 271 L HA 0.067 4.411 4.340 0.006 0.000 0.215 271 L C 0.619 177.342 176.870 -0.244 0.000 1.081 271 L CA 0.377 55.163 54.840 -0.089 0.000 0.840 271 L CB 0.369 42.404 42.059 -0.039 0.000 1.002 271 L HN -0.024 nan 8.230 nan 0.000 0.468 272 H N 1.223 120.208 119.070 -0.142 0.000 2.581 272 H HA 0.227 4.786 4.556 0.006 0.000 0.308 272 H C -0.150 174.978 175.328 -0.333 0.000 1.040 272 H CA -0.460 55.483 56.048 -0.175 0.000 1.231 272 H CB 0.986 30.684 29.762 -0.106 0.000 1.396 272 H HN 0.005 nan 8.280 nan 0.000 0.467 273 K N 2.195 122.473 120.400 -0.203 0.000 3.096 273 K HA -0.182 4.142 4.320 0.006 0.000 0.266 273 K C -0.003 176.375 176.600 -0.370 0.000 1.043 273 K CA 0.612 56.748 56.287 -0.251 0.000 0.758 273 K CB -0.551 31.805 32.500 -0.239 0.000 1.260 273 K HN 0.615 nan 8.250 nan 0.000 0.481 274 E N 0.937 120.953 120.200 -0.308 0.000 2.931 274 E HA 0.055 4.409 4.350 0.006 0.000 0.327 274 E C -1.243 175.266 176.600 -0.152 0.000 1.078 274 E CA 0.033 56.273 56.400 -0.267 0.000 0.974 274 E CB 0.328 29.745 29.700 -0.472 0.000 1.338 274 E HN 0.317 nan 8.360 nan 0.000 0.395 275 Q N 0.000 119.733 119.800 -0.111 0.000 2.315 275 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 275 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 275 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481