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 1jpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.456 177.584 -0.214 0.000 1.274 1 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 1 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 2 Y N 1.181 121.219 120.300 -0.438 0.000 2.304 2 Y HA 0.624 5.176 4.550 0.004 0.000 0.327 2 Y C 0.332 176.079 175.900 -0.255 0.000 1.209 2 Y CA 0.995 58.773 58.100 -0.535 0.000 1.299 2 Y CB 1.029 39.014 38.460 -0.793 0.000 1.249 2 Y HN 0.194 nan 8.280 nan 0.000 0.519 3 T N 3.056 116.939 114.554 -1.117 0.000 2.933 3 T HA 0.229 4.582 4.350 0.004 0.000 0.305 3 T C 0.578 174.756 174.700 -0.870 0.000 1.092 3 T CA -0.016 61.644 62.100 -0.733 0.000 1.008 3 T CB 0.967 69.620 68.868 -0.359 0.000 1.102 3 T HN 0.804 nan 8.240 nan 0.000 0.469 4 T N 1.277 115.603 114.554 -0.380 0.000 3.085 4 T HA 0.208 4.561 4.350 0.004 0.000 0.263 4 T C 0.206 174.917 174.700 0.019 0.000 1.127 4 T CA 0.360 62.387 62.100 -0.122 0.000 1.103 4 T CB -0.259 68.636 68.868 0.046 0.000 0.921 4 T HN 0.431 nan 8.240 nan 0.000 0.510 5 F N 3.027 122.869 119.950 -0.180 0.000 3.228 5 F HA 0.402 4.932 4.527 0.005 0.000 0.390 5 F C -0.194 175.527 175.800 -0.131 0.000 1.235 5 F CA -1.465 56.459 58.000 -0.126 0.000 1.236 5 F CB 0.946 39.897 39.000 -0.082 0.000 1.855 5 F HN 0.143 nan 8.300 nan 0.000 0.647 6 S N 2.997 118.440 115.700 -0.428 0.000 2.546 6 S HA 0.047 4.519 4.470 0.004 0.000 0.290 6 S C 0.863 175.283 174.600 -0.301 0.000 1.290 6 S CA -0.153 57.860 58.200 -0.312 0.000 1.069 6 S CB 1.069 64.099 63.200 -0.283 0.000 0.846 6 S HN 0.819 nan 8.310 nan 0.000 0.495 7 Q N 1.495 121.222 119.800 -0.123 0.000 2.403 7 Q HA 0.100 4.442 4.340 0.004 0.000 0.203 7 Q C -0.212 175.756 176.000 -0.053 0.000 0.932 7 Q CA 0.202 55.981 55.803 -0.040 0.000 0.945 7 Q CB -0.320 28.426 28.738 0.014 0.000 1.045 7 Q HN 0.632 nan 8.270 nan 0.000 0.511 8 T N 2.039 116.540 114.554 -0.087 0.000 2.780 8 T HA 0.146 4.498 4.350 0.004 0.000 0.294 8 T C -0.474 174.179 174.700 -0.078 0.000 0.949 8 T CA -0.575 61.486 62.100 -0.064 0.000 1.074 8 T CB 1.313 70.146 68.868 -0.058 0.000 0.910 8 T HN 0.153 nan 8.240 nan 0.000 0.501 9 K N 4.838 125.209 120.400 -0.048 0.000 2.294 9 K HA 0.052 4.375 4.320 0.004 0.000 0.288 9 K C 0.276 176.847 176.600 -0.048 0.000 1.072 9 K CA -0.427 55.832 56.287 -0.046 0.000 0.960 9 K CB -0.029 32.457 32.500 -0.022 0.000 1.043 9 K HN 0.661 nan 8.250 nan 0.000 0.455 10 N N 2.343 121.004 118.700 -0.065 0.000 2.362 10 N HA 0.085 4.828 4.740 0.004 0.000 0.299 10 N C -1.194 174.286 175.510 -0.049 0.000 1.170 10 N CA -0.781 52.238 53.050 -0.051 0.000 0.825 10 N CB 1.565 40.018 38.487 -0.056 0.000 1.299 10 N HN 0.328 nan 8.380 nan 0.000 0.502 11 D N 0.552 120.930 120.400 -0.037 0.000 2.352 11 D HA 0.083 4.725 4.640 0.004 0.000 0.245 11 D C 0.622 176.897 176.300 -0.043 0.000 1.224 11 D CA 0.048 54.026 54.000 -0.037 0.000 0.879 11 D CB 0.674 41.458 40.800 -0.028 0.000 1.057 11 D HN 0.453 nan 8.370 nan 0.000 0.491 12 Q N 2.631 122.398 119.800 -0.055 0.000 2.291 12 Q HA -0.063 4.280 4.340 0.004 0.000 0.205 12 Q C 1.764 177.727 176.000 -0.062 0.000 0.970 12 Q CA 0.757 56.523 55.803 -0.061 0.000 0.876 12 Q CB 0.307 28.998 28.738 -0.078 0.000 0.935 12 Q HN 0.626 nan 8.270 nan 0.000 0.455 13 L N 0.250 121.435 121.223 -0.064 0.000 2.376 13 L HA -0.126 4.216 4.340 0.004 0.000 0.219 13 L C 1.613 178.435 176.870 -0.080 0.000 1.133 13 L CA 1.016 55.806 54.840 -0.084 0.000 0.816 13 L CB -0.114 41.900 42.059 -0.075 0.000 0.933 13 L HN 0.100 nan 8.230 nan 0.000 0.449 14 K N -0.830 119.542 120.400 -0.046 0.000 2.358 14 K HA 0.124 4.446 4.320 0.004 0.000 0.197 14 K C 0.209 176.811 176.600 0.002 0.000 1.025 14 K CA -0.173 56.100 56.287 -0.023 0.000 1.104 14 K CB 0.519 33.013 32.500 -0.011 0.000 0.855 14 K HN 0.141 nan 8.250 nan 0.000 0.531 15 E N 2.122 122.322 120.200 0.000 0.000 2.349 15 E HA 0.156 4.509 4.350 0.004 0.000 0.262 15 E C -2.284 174.355 176.600 0.065 0.000 1.088 15 E CA -1.995 54.425 56.400 0.033 0.000 0.899 15 E CB 0.469 30.178 29.700 0.016 0.000 1.044 15 E HN 0.002 nan 8.360 nan 0.000 0.420 16 P HA 0.129 nan 4.420 nan 0.000 0.276 16 P C 0.686 178.060 177.300 0.123 0.000 1.261 16 P CA -0.202 62.997 63.100 0.166 0.000 0.800 16 P CB 0.804 32.631 31.700 0.212 0.000 1.066 17 M N -0.661 119.021 119.600 0.137 0.000 2.080 17 M HA -0.080 4.403 4.480 0.004 0.000 0.260 17 M C 0.285 176.314 176.300 -0.452 0.000 1.068 17 M CA 2.162 57.374 55.300 -0.147 0.000 1.109 17 M CB -0.326 32.169 32.600 -0.175 0.000 1.342 17 M HN 0.253 nan 8.290 nan 0.000 0.405 18 F N -2.206 117.792 119.950 0.080 0.000 2.561 18 F HA 0.345 4.874 4.527 0.003 0.000 0.321 18 F C 0.082 175.922 175.800 0.066 0.000 1.065 18 F CA -1.009 56.943 58.000 -0.080 0.000 0.934 18 F CB 1.040 39.905 39.000 -0.225 0.000 1.215 18 F HN 0.026 nan 8.300 nan 0.000 0.471 19 F N -0.927 119.226 119.950 0.338 0.000 2.825 19 F HA -0.210 4.320 4.527 0.004 0.000 0.358 19 F C 1.200 177.185 175.800 0.308 0.000 0.639 19 F CA 0.516 58.691 58.000 0.291 0.000 1.153 19 F CB -1.827 37.226 39.000 0.089 0.000 1.610 19 F HN 0.605 nan 8.300 nan 0.000 0.305 20 G N -0.601 108.390 108.800 0.318 0.000 2.582 20 G HA2 0.346 4.308 3.960 0.004 0.000 0.232 20 G HA3 0.346 4.308 3.960 0.004 0.000 0.232 20 G C -0.237 174.782 174.900 0.199 0.000 1.458 20 G CA -0.125 45.117 45.100 0.237 0.000 1.062 20 G HN 0.294 nan 8.290 nan 0.000 0.566 21 Q N 0.503 120.366 119.800 0.104 0.000 2.313 21 Q HA 0.214 4.556 4.340 0.004 0.000 0.266 21 Q C -2.199 173.805 176.000 0.008 0.000 0.989 21 Q CA -1.337 54.491 55.803 0.041 0.000 0.890 21 Q CB 0.757 29.485 28.738 -0.015 0.000 1.200 21 Q HN 0.070 nan 8.270 nan 0.000 0.396 22 P HA -0.101 nan 4.420 nan 0.000 0.266 22 P C -1.038 176.191 177.300 -0.118 0.000 1.193 22 P CA -0.052 63.020 63.100 -0.047 0.000 0.770 22 P CB 0.455 32.035 31.700 -0.201 0.000 0.836 23 V N 3.306 123.168 119.914 -0.086 0.000 2.585 23 V HA -0.041 4.081 4.120 0.004 0.000 0.296 23 V C 1.390 177.349 176.094 -0.226 0.000 1.035 23 V CA 0.518 62.741 62.300 -0.129 0.000 1.084 23 V CB 0.189 31.966 31.823 -0.077 0.000 0.953 23 V HN 0.685 nan 8.190 nan 0.000 0.483 24 N N 4.373 122.860 118.700 -0.355 0.000 2.433 24 N HA 0.035 4.777 4.740 0.004 0.000 0.213 24 N C 0.224 175.559 175.510 -0.291 0.000 1.032 24 N CA 0.103 52.718 53.050 -0.725 0.000 1.047 24 N CB -0.361 37.336 38.487 -1.316 0.000 1.293 24 N HN 0.370 nan 8.380 nan 0.000 0.524 25 V N 1.143 120.957 119.914 -0.166 0.000 2.488 25 V HA 0.530 4.653 4.120 0.004 0.000 0.277 25 V C 0.149 176.217 176.094 -0.045 0.000 1.046 25 V CA -0.910 61.419 62.300 0.049 0.000 0.986 25 V CB 0.395 32.245 31.823 0.044 0.000 0.989 25 V HN 0.580 nan 8.190 nan 0.000 0.475 26 A N 7.514 130.324 122.820 -0.017 0.000 2.343 26 A HA 0.651 4.973 4.320 0.004 0.000 0.305 26 A C 0.367 177.771 177.584 -0.299 0.000 1.308 26 A CA -0.531 51.414 52.037 -0.154 0.000 0.949 26 A CB -0.046 18.980 19.000 0.043 0.000 1.148 26 A HN 0.939 nan 8.150 nan 0.000 0.545 27 R N 1.415 121.579 120.500 -0.560 0.000 2.744 27 R HA 0.655 4.997 4.340 0.004 0.000 0.279 27 R C -1.562 174.275 176.300 -0.772 0.000 0.977 27 R CA -0.742 55.095 56.100 -0.438 0.000 0.906 27 R CB 0.948 31.142 30.300 -0.177 0.000 1.197 27 R HN 0.454 nan 8.270 nan 0.000 0.463 28 Y N 0.328 120.644 120.300 0.026 0.000 2.719 28 Y HA 0.121 4.674 4.550 0.005 0.000 0.251 28 Y C 0.604 176.515 175.900 0.019 0.000 1.159 28 Y CA -0.587 57.531 58.100 0.029 0.000 1.166 28 Y CB 0.692 39.172 38.460 0.034 0.000 1.219 28 Y HN 0.757 nan 8.280 nan 0.000 0.551 29 D N 0.273 120.725 120.400 0.087 0.000 2.347 29 D HA -0.051 4.591 4.640 0.004 0.000 0.213 29 D C 0.311 176.630 176.300 0.031 0.000 0.985 29 D CA 0.461 54.496 54.000 0.059 0.000 0.879 29 D CB 0.332 41.154 40.800 0.035 0.000 0.919 29 D HN 0.575 nan 8.370 nan 0.000 0.526 30 Q N -0.763 119.047 119.800 0.016 0.000 2.522 30 Q HA 0.430 4.772 4.340 0.004 0.000 0.285 30 Q C -1.634 174.365 176.000 -0.002 0.000 0.982 30 Q CA -1.057 54.747 55.803 0.001 0.000 0.805 30 Q CB 1.621 30.348 28.738 -0.018 0.000 1.457 30 Q HN -0.104 nan 8.270 nan 0.000 0.394 31 Q N 0.690 120.486 119.800 -0.006 0.000 2.391 31 Q HA 0.294 4.637 4.340 0.004 0.000 0.279 31 Q C -0.577 175.388 176.000 -0.058 0.000 1.028 31 Q CA -0.831 54.973 55.803 0.001 0.000 0.836 31 Q CB 1.972 30.753 28.738 0.072 0.000 1.414 31 Q HN 0.884 nan 8.270 nan 0.000 0.397 32 K N 0.558 120.888 120.400 -0.117 0.000 2.103 32 K HA -0.001 4.321 4.320 0.004 0.000 0.204 32 K C -0.493 175.822 176.600 -0.474 0.000 1.052 32 K CA 1.246 57.331 56.287 -0.337 0.000 0.945 32 K CB 0.381 32.605 32.500 -0.460 0.000 0.722 32 K HN 0.484 nan 8.250 nan 0.000 0.443 33 Y N 1.446 121.809 120.300 0.105 0.000 2.402 33 Y HA 0.104 4.656 4.550 0.004 0.000 0.325 33 Y C -0.069 175.828 175.900 -0.006 0.000 1.009 33 Y CA -1.742 56.393 58.100 0.059 0.000 1.278 33 Y CB 1.440 39.993 38.460 0.156 0.000 1.105 33 Y HN 0.160 nan 8.280 nan 0.000 0.476 34 D N 0.687 121.121 120.400 0.057 0.000 2.310 34 D HA -0.186 4.457 4.640 0.004 0.000 0.212 34 D C 1.813 178.036 176.300 -0.128 0.000 0.965 34 D CA 0.855 54.850 54.000 -0.009 0.000 0.879 34 D CB 0.079 40.865 40.800 -0.023 0.000 0.921 34 D HN 0.503 nan 8.370 nan 0.000 0.510 35 I N -0.164 120.231 120.570 -0.292 0.000 2.248 35 I HA -0.222 3.950 4.170 0.004 0.000 0.248 35 I C 1.554 177.296 176.117 -0.624 0.000 1.107 35 I CA 1.106 62.072 61.300 -0.557 0.000 1.373 35 I CB -0.404 37.078 38.000 -0.863 0.000 1.055 35 I HN -0.145 nan 8.210 nan 0.000 0.418 36 F N 0.593 120.444 119.950 -0.166 0.000 2.259 36 F HA -0.085 4.444 4.527 0.003 0.000 0.298 36 F C 2.484 178.209 175.800 -0.125 0.000 1.088 36 F CA 1.320 59.190 58.000 -0.216 0.000 1.358 36 F CB -1.068 37.929 39.000 -0.004 0.000 1.040 36 F HN 0.160 nan 8.300 nan 0.000 0.505 37 E N 1.087 121.350 120.200 0.105 0.000 2.106 37 E HA -0.160 4.192 4.350 0.004 0.000 0.192 37 E C 1.874 178.462 176.600 -0.021 0.000 0.984 37 E CA 1.491 57.951 56.400 0.100 0.000 0.806 37 E CB -0.222 29.545 29.700 0.111 0.000 0.750 37 E HN 0.270 nan 8.360 nan 0.000 0.458 38 K N -0.095 120.235 120.400 -0.117 0.000 2.057 38 K HA -0.056 4.267 4.320 0.004 0.000 0.207 38 K C 2.236 178.700 176.600 -0.226 0.000 1.049 38 K CA 1.366 57.556 56.287 -0.163 0.000 0.931 38 K CB -0.190 32.190 32.500 -0.200 0.000 0.714 38 K HN 0.178 nan 8.250 nan 0.000 0.440 39 L N 0.739 121.737 121.223 -0.375 0.000 2.046 39 L HA -0.182 4.161 4.340 0.004 0.000 0.208 39 L C 2.311 179.011 176.870 -0.284 0.000 1.077 39 L CA 1.106 55.590 54.840 -0.593 0.000 0.747 39 L CB -0.391 40.836 42.059 -1.385 0.000 0.896 39 L HN 0.168 nan 8.230 nan 0.000 0.432 40 I N -0.203 120.362 120.570 -0.008 0.000 2.163 40 I HA -0.303 3.869 4.170 0.004 0.000 0.243 40 I C 2.457 178.651 176.117 0.128 0.000 1.085 40 I CA 1.465 62.949 61.300 0.306 0.000 1.347 40 I CB -0.300 37.863 38.000 0.270 0.000 1.044 40 I HN 0.279 nan 8.210 nan 0.000 0.408 41 E N 0.568 120.775 120.200 0.011 0.000 2.077 41 E HA -0.293 4.059 4.350 0.004 0.000 0.193 41 E C 2.111 178.654 176.600 -0.094 0.000 0.989 41 E CA 1.317 57.696 56.400 -0.035 0.000 0.800 41 E CB -0.062 29.605 29.700 -0.054 0.000 0.746 41 E HN 0.318 nan 8.360 nan 0.000 0.452 42 K N 0.882 121.179 120.400 -0.171 0.000 2.062 42 K HA -0.210 4.113 4.320 0.004 0.000 0.205 42 K C 2.247 178.539 176.600 -0.514 0.000 1.051 42 K CA 1.235 57.282 56.287 -0.400 0.000 0.941 42 K CB 0.056 32.312 32.500 -0.407 0.000 0.719 42 K HN -0.118 nan 8.250 nan 0.000 0.440 43 Q N 0.777 120.524 119.800 -0.087 0.000 2.084 43 Q HA -0.083 4.259 4.340 0.004 0.000 0.202 43 Q C 1.812 177.956 176.000 0.240 0.000 0.978 43 Q CA 1.734 57.660 55.803 0.206 0.000 0.844 43 Q CB -0.220 28.858 28.738 0.566 0.000 0.898 43 Q HN 0.433 nan 8.270 nan 0.000 0.426 44 L N 0.154 121.487 121.223 0.183 0.000 2.131 44 L HA -0.134 4.208 4.340 0.004 0.000 0.210 44 L C 2.446 179.432 176.870 0.194 0.000 1.092 44 L CA 1.326 56.286 54.840 0.199 0.000 0.759 44 L CB -0.735 41.380 42.059 0.093 0.000 0.903 44 L HN 0.340 nan 8.230 nan 0.000 0.435 45 S N -0.526 115.216 115.700 0.070 0.000 2.453 45 S HA -0.083 4.390 4.470 0.004 0.000 0.231 45 S C 1.594 176.398 174.600 0.340 0.000 1.005 45 S CA 0.573 58.836 58.200 0.105 0.000 0.949 45 S CB -0.341 62.835 63.200 -0.039 0.000 0.774 45 S HN 0.279 nan 8.310 nan 0.000 0.510 46 F N 1.232 121.338 119.950 0.260 0.000 2.797 46 F HA 0.438 4.967 4.527 0.004 0.000 0.302 46 F C 0.584 176.636 175.800 0.421 0.000 1.130 46 F CA -2.466 55.710 58.000 0.294 0.000 1.387 46 F CB -1.393 37.778 39.000 0.285 0.000 1.107 46 F HN 0.186 nan 8.300 nan 0.000 0.577 47 F N 3.656 123.865 119.950 0.430 0.000 2.579 47 F HA -0.018 4.512 4.527 0.004 0.000 0.397 47 F C 0.273 176.296 175.800 0.372 0.000 1.027 47 F CA -0.308 57.888 58.000 0.326 0.000 1.217 47 F CB 0.182 39.311 39.000 0.214 0.000 0.986 47 F HN 0.115 nan 8.300 nan 0.000 0.551 48 W N 5.922 126.939 121.300 -0.471 0.000 3.031 48 W HA 0.577 5.239 4.660 0.004 0.000 0.337 48 W C -1.746 174.480 176.519 -0.488 0.000 1.187 48 W CA -1.400 55.766 57.345 -0.299 0.000 1.166 48 W CB 1.057 30.444 29.460 -0.123 0.000 1.437 48 W HN 0.484 nan 8.180 nan 0.000 0.551 49 R N 2.846 123.308 120.500 -0.063 0.000 2.288 49 R HA 0.426 4.768 4.340 0.004 0.000 0.326 49 R C -2.004 174.288 176.300 -0.013 0.000 0.959 49 R CA -1.880 54.111 56.100 -0.182 0.000 0.834 49 R CB 1.397 31.683 30.300 -0.023 0.000 1.157 49 R HN 0.057 nan 8.270 nan 0.000 0.470 50 P HA -0.148 nan 4.420 nan 0.000 0.216 50 P C 0.071 177.222 177.300 -0.249 0.000 1.153 50 P CA 1.201 64.323 63.100 0.037 0.000 0.858 50 P CB 0.328 31.971 31.700 -0.094 0.000 0.789 51 E N -0.374 119.569 120.200 -0.427 0.000 2.265 51 E HA -0.180 4.173 4.350 0.004 0.000 0.196 51 E C 1.742 178.156 176.600 -0.310 0.000 0.996 51 E CA 0.886 56.874 56.400 -0.687 0.000 0.832 51 E CB -0.559 28.948 29.700 -0.321 0.000 0.756 51 E HN 0.455 nan 8.360 nan 0.000 0.491 52 E N -0.063 120.077 120.200 -0.100 0.000 2.285 52 E HA -0.025 4.327 4.350 0.004 0.000 0.194 52 E C -0.140 176.506 176.600 0.077 0.000 0.997 52 E CA 0.069 56.481 56.400 0.020 0.000 0.845 52 E CB 0.409 30.144 29.700 0.059 0.000 0.782 52 E HN 0.017 nan 8.360 nan 0.000 0.491 53 V N 2.805 122.783 119.914 0.107 0.000 2.521 53 V HA -0.049 4.074 4.120 0.004 0.000 0.286 53 V C 0.157 176.399 176.094 0.247 0.000 1.034 53 V CA -0.192 62.211 62.300 0.172 0.000 1.045 53 V CB 0.743 32.678 31.823 0.187 0.000 0.974 53 V HN 0.080 nan 8.190 nan 0.000 0.480 54 D N 4.525 125.012 120.400 0.146 0.000 2.349 54 D HA 0.098 4.741 4.640 0.004 0.000 0.266 54 D C 0.641 176.988 176.300 0.077 0.000 1.293 54 D CA 0.036 54.105 54.000 0.115 0.000 0.926 54 D CB 1.132 41.975 40.800 0.072 0.000 1.090 54 D HN 0.437 nan 8.370 nan 0.000 0.502 55 V N 1.405 121.339 119.914 0.034 0.000 3.176 55 V HA 0.108 4.231 4.120 0.004 0.000 0.332 55 V C 1.634 177.690 176.094 -0.064 0.000 1.414 55 V CA 0.379 62.649 62.300 -0.050 0.000 1.133 55 V CB -0.330 31.381 31.823 -0.185 0.000 1.088 55 V HN 0.435 nan 8.190 nan 0.000 0.473 56 S N 0.598 116.284 115.700 -0.024 0.000 2.419 56 S HA -0.175 4.297 4.470 0.004 0.000 0.233 56 S C 1.944 176.530 174.600 -0.022 0.000 1.016 56 S CA 1.548 59.735 58.200 -0.020 0.000 0.974 56 S CB -0.551 62.651 63.200 0.004 0.000 0.786 56 S HN 0.660 nan 8.310 nan 0.000 0.492 57 R N 0.655 121.144 120.500 -0.018 0.000 2.276 57 R HA 0.073 4.415 4.340 0.004 0.000 0.196 57 R C 0.788 177.067 176.300 -0.035 0.000 0.961 57 R CA 0.718 56.808 56.100 -0.017 0.000 1.024 57 R CB -0.130 30.167 30.300 -0.004 0.000 0.940 57 R HN 0.343 nan 8.270 nan 0.000 0.480 58 D N 0.161 120.527 120.400 -0.057 0.000 2.178 58 D HA -0.162 4.480 4.640 0.004 0.000 0.202 58 D C 1.816 178.061 176.300 -0.091 0.000 0.974 58 D CA 0.897 54.839 54.000 -0.097 0.000 0.841 58 D CB -0.006 40.715 40.800 -0.132 0.000 0.953 58 D HN 0.168 nan 8.370 nan 0.000 0.478 59 R N 0.606 121.064 120.500 -0.070 0.000 2.073 59 R HA -0.129 4.213 4.340 0.004 0.000 0.234 59 R C 1.867 178.167 176.300 0.001 0.000 1.134 59 R CA 1.039 57.119 56.100 -0.034 0.000 0.952 59 R CB -0.194 30.085 30.300 -0.035 0.000 0.850 59 R HN 0.066 nan 8.270 nan 0.000 0.433 60 I N 2.137 122.698 120.570 -0.015 0.000 2.127 60 I HA -0.274 3.898 4.170 0.004 0.000 0.241 60 I C 1.753 177.857 176.117 -0.021 0.000 1.075 60 I CA 1.613 62.904 61.300 -0.014 0.000 1.334 60 I CB -1.393 36.598 38.000 -0.014 0.000 1.040 60 I HN 0.233 nan 8.210 nan 0.000 0.405 61 D N -0.108 120.274 120.400 -0.031 0.000 2.104 61 D HA -0.252 4.390 4.640 0.004 0.000 0.194 61 D C 2.133 178.395 176.300 -0.064 0.000 0.994 61 D CA 1.353 55.325 54.000 -0.046 0.000 0.830 61 D CB -0.638 40.126 40.800 -0.060 0.000 0.959 61 D HN 0.368 nan 8.370 nan 0.000 0.452 62 Y N 1.756 121.923 120.300 -0.221 0.000 2.114 62 Y HA -0.254 4.299 4.550 0.004 0.000 0.284 62 Y C 2.450 178.253 175.900 -0.163 0.000 1.143 62 Y CA 2.307 60.242 58.100 -0.276 0.000 1.135 62 Y CB -0.445 37.817 38.460 -0.329 0.000 0.980 62 Y HN 0.068 nan 8.280 nan 0.000 0.499 63 Q N -0.378 119.384 119.800 -0.063 0.000 2.291 63 Q HA -0.097 4.245 4.340 0.004 0.000 0.206 63 Q C 1.985 177.896 176.000 -0.149 0.000 0.976 63 Q CA 1.370 57.098 55.803 -0.125 0.000 0.875 63 Q CB -0.482 28.246 28.738 -0.017 0.000 0.927 63 Q HN 0.431 nan 8.270 nan 0.000 0.450 64 A N 1.039 123.787 122.820 -0.121 0.000 2.072 64 A HA 0.178 4.500 4.320 0.004 0.000 0.216 64 A C 0.934 178.449 177.584 -0.115 0.000 1.156 64 A CA -0.106 51.874 52.037 -0.094 0.000 0.701 64 A CB -0.225 18.740 19.000 -0.058 0.000 0.816 64 A HN 0.341 nan 8.150 nan 0.000 0.458 65 L N 1.569 122.687 121.223 -0.176 0.000 2.483 65 L HA 0.161 4.504 4.340 0.004 0.000 0.276 65 L C -1.934 174.837 176.870 -0.165 0.000 1.213 65 L CA -1.698 53.045 54.840 -0.161 0.000 0.843 65 L CB 0.050 41.984 42.059 -0.208 0.000 1.107 65 L HN 0.134 nan 8.230 nan 0.000 0.487 66 P HA -0.007 nan 4.420 nan 0.000 0.270 66 P C 0.214 177.448 177.300 -0.109 0.000 1.223 66 P CA -0.218 62.840 63.100 -0.069 0.000 0.785 66 P CB 0.809 32.520 31.700 0.018 0.000 0.923 67 E N 1.266 121.451 120.200 -0.026 0.000 2.070 67 E HA -0.261 4.091 4.350 0.004 0.000 0.197 67 E C 1.886 178.502 176.600 0.027 0.000 1.004 67 E CA 2.158 58.547 56.400 -0.018 0.000 0.805 67 E CB -1.127 28.581 29.700 0.013 0.000 0.744 67 E HN 0.704 nan 8.360 nan 0.000 0.451 68 H N -1.147 117.928 119.070 0.009 0.000 2.421 68 H HA 0.077 4.636 4.556 0.004 0.000 0.298 68 H C 1.761 177.173 175.328 0.139 0.000 1.087 68 H CA 1.444 57.524 56.048 0.053 0.000 1.330 68 H CB -0.181 29.598 29.762 0.029 0.000 1.388 68 H HN 0.220 nan 8.280 nan 0.000 0.526 69 E N 0.889 120.822 120.200 -0.444 0.000 2.158 69 E HA -0.074 4.278 4.350 0.004 0.000 0.191 69 E C 1.928 178.579 176.600 0.086 0.000 0.982 69 E CA 0.556 56.889 56.400 -0.111 0.000 0.823 69 E CB 0.091 29.722 29.700 -0.115 0.000 0.766 69 E HN 0.553 nan 8.360 nan 0.000 0.468 70 K N 0.173 120.531 120.400 -0.069 0.000 2.097 70 K HA -0.160 4.162 4.320 0.004 0.000 0.206 70 K C 2.257 178.944 176.600 0.144 0.000 1.049 70 K CA 1.028 57.259 56.287 -0.094 0.000 0.933 70 K CB -0.227 32.079 32.500 -0.323 0.000 0.717 70 K HN 0.251 nan 8.250 nan 0.000 0.442 71 H N 1.104 120.187 119.070 0.022 0.000 2.321 71 H HA -0.090 4.469 4.556 0.004 0.000 0.300 71 H C 2.022 177.351 175.328 0.003 0.000 1.087 71 H CA 1.602 57.648 56.048 -0.003 0.000 1.319 71 H CB 0.066 29.779 29.762 -0.082 0.000 1.379 71 H HN 0.112 nan 8.280 nan 0.000 0.501 72 I N -0.025 120.556 120.570 0.017 0.000 2.179 72 I HA -0.280 3.893 4.170 0.004 0.000 0.242 72 I C 2.540 178.688 176.117 0.052 0.000 1.088 72 I CA 1.262 62.561 61.300 -0.001 0.000 1.357 72 I CB -0.497 37.648 38.000 0.241 0.000 1.051 72 I HN 0.159 nan 8.210 nan 0.000 0.409 73 F N 1.224 121.174 119.950 -0.001 0.000 2.069 73 F HA -0.265 4.265 4.527 0.004 0.000 0.298 73 F C 2.273 177.991 175.800 -0.137 0.000 1.113 73 F CA 1.732 59.584 58.000 -0.246 0.000 1.214 73 F CB -0.202 38.435 39.000 -0.605 0.000 0.978 73 F HN -0.085 nan 8.300 nan 0.000 0.474 74 I N -0.370 120.233 120.570 0.056 0.000 2.353 74 I HA -0.223 3.949 4.170 0.004 0.000 0.248 74 I C 2.387 178.440 176.117 -0.107 0.000 1.119 74 I CA 1.376 62.660 61.300 -0.027 0.000 1.417 74 I CB -0.564 37.517 38.000 0.135 0.000 1.078 74 I HN 0.088 nan 8.210 nan 0.000 0.421 75 S N 0.435 116.069 115.700 -0.108 0.000 2.368 75 S HA -0.200 4.273 4.470 0.004 0.000 0.225 75 S C 1.842 176.543 174.600 0.169 0.000 1.030 75 S CA 1.607 59.840 58.200 0.055 0.000 0.999 75 S CB -0.577 62.531 63.200 -0.153 0.000 0.844 75 S HN 0.560 nan 8.310 nan 0.000 0.459 76 N N 1.426 120.141 118.700 0.025 0.000 2.084 76 N HA -0.079 4.664 4.740 0.004 0.000 0.190 76 N C 1.658 177.039 175.510 -0.216 0.000 1.030 76 N CA 0.974 53.992 53.050 -0.053 0.000 0.849 76 N CB -0.462 37.949 38.487 -0.126 0.000 1.012 76 N HN 0.270 nan 8.380 nan 0.000 0.423 77 L N 0.858 121.853 121.223 -0.379 0.000 2.083 77 L HA -0.016 4.326 4.340 0.004 0.000 0.209 77 L C 1.805 178.465 176.870 -0.351 0.000 1.083 77 L CA 1.712 56.288 54.840 -0.440 0.000 0.752 77 L CB -0.514 41.233 42.059 -0.519 0.000 0.899 77 L HN 0.094 nan 8.230 nan 0.000 0.433 78 K N -1.727 118.548 120.400 -0.209 0.000 2.097 78 K HA -0.220 4.103 4.320 0.004 0.000 0.206 78 K C 2.108 178.629 176.600 -0.132 0.000 1.049 78 K CA 1.726 57.932 56.287 -0.134 0.000 0.933 78 K CB -0.431 32.052 32.500 -0.028 0.000 0.717 78 K HN 0.350 nan 8.250 nan 0.000 0.442 79 Y N 2.312 122.426 120.300 -0.310 0.000 2.163 79 Y HA -0.231 4.322 4.550 0.004 0.000 0.288 79 Y C 2.077 177.723 175.900 -0.423 0.000 1.136 79 Y CA 1.533 59.377 58.100 -0.427 0.000 1.147 79 Y CB -0.208 37.846 38.460 -0.678 0.000 0.987 79 Y HN 0.081 nan 8.280 nan 0.000 0.509 80 Q N -0.891 118.630 119.800 -0.465 0.000 2.112 80 Q HA -0.208 4.135 4.340 0.004 0.000 0.206 80 Q C 2.103 177.835 176.000 -0.446 0.000 0.987 80 Q CA 2.453 57.968 55.803 -0.479 0.000 0.858 80 Q CB -0.422 28.058 28.738 -0.430 0.000 0.905 80 Q HN 0.428 nan 8.270 nan 0.000 0.420 81 T N 1.480 115.701 114.554 -0.556 0.000 2.746 81 T HA -0.147 4.206 4.350 0.004 0.000 0.267 81 T C 1.750 176.433 174.700 -0.029 0.000 1.039 81 T CA 1.145 63.118 62.100 -0.212 0.000 1.142 81 T CB -0.261 68.567 68.868 -0.067 0.000 0.866 81 T HN 0.170 nan 8.240 nan 0.000 0.444 82 L N 1.068 122.209 121.223 -0.136 0.000 1.994 82 L HA 0.037 4.379 4.340 0.004 0.000 0.208 82 L C 2.172 178.956 176.870 -0.144 0.000 1.071 82 L CA 1.644 56.413 54.840 -0.119 0.000 0.745 82 L CB -0.792 41.175 42.059 -0.154 0.000 0.892 82 L HN 0.226 nan 8.230 nan 0.000 0.431 83 L N -0.518 120.515 121.223 -0.316 0.000 2.042 83 L HA -0.217 4.125 4.340 0.004 0.000 0.210 83 L C 2.217 179.169 176.870 0.137 0.000 1.076 83 L CA 1.556 56.267 54.840 -0.215 0.000 0.749 83 L CB -0.822 40.850 42.059 -0.645 0.000 0.893 83 L HN 0.371 nan 8.230 nan 0.000 0.432 84 D N -0.847 119.732 120.400 0.299 0.000 2.277 84 D HA -0.078 4.564 4.640 0.004 0.000 0.208 84 D C 2.335 178.718 176.300 0.139 0.000 0.962 84 D CA 0.744 54.943 54.000 0.332 0.000 0.865 84 D CB 0.329 41.446 40.800 0.528 0.000 0.939 84 D HN 0.164 nan 8.370 nan 0.000 0.510 85 S N 0.596 116.355 115.700 0.098 0.000 2.368 85 S HA -0.082 4.390 4.470 0.004 0.000 0.225 85 S C 2.168 176.745 174.600 -0.037 0.000 1.030 85 S CA 0.557 58.767 58.200 0.018 0.000 0.999 85 S CB 0.008 63.215 63.200 0.011 0.000 0.844 85 S HN 0.278 nan 8.310 nan 0.000 0.459 86 I N 1.322 121.876 120.570 -0.027 0.000 2.252 86 I HA -0.151 4.022 4.170 0.004 0.000 0.245 86 I C 2.457 178.495 176.117 -0.132 0.000 1.102 86 I CA 0.954 62.214 61.300 -0.066 0.000 1.385 86 I CB -0.278 37.724 38.000 0.004 0.000 1.064 86 I HN 0.236 nan 8.210 nan 0.000 0.414 87 Q N 0.507 120.277 119.800 -0.051 0.000 2.369 87 Q HA -0.037 4.305 4.340 0.004 0.000 0.206 87 Q C 2.229 178.072 176.000 -0.262 0.000 0.963 87 Q CA 1.266 56.997 55.803 -0.120 0.000 0.894 87 Q CB -0.283 28.501 28.738 0.077 0.000 0.965 87 Q HN 0.589 nan 8.270 nan 0.000 0.475 88 G N 1.708 110.392 108.800 -0.193 0.000 2.403 88 G HA2 -0.237 3.726 3.960 0.004 0.000 0.216 88 G HA3 -0.237 3.726 3.960 0.004 0.000 0.216 88 G C 1.563 176.308 174.900 -0.259 0.000 1.154 88 G CA 0.652 45.614 45.100 -0.230 0.000 0.784 88 G HN 0.401 nan 8.290 nan 0.000 0.538 89 R N -0.414 119.936 120.500 -0.251 0.000 2.175 89 R HA 0.274 4.617 4.340 0.004 0.000 0.202 89 R C 2.234 178.320 176.300 -0.356 0.000 1.018 89 R CA 1.093 57.038 56.100 -0.257 0.000 1.029 89 R CB -0.395 29.784 30.300 -0.201 0.000 0.959 89 R HN 0.133 nan 8.270 nan 0.000 0.480 90 S N 1.961 117.360 115.700 -0.503 0.000 2.368 90 S HA 0.035 4.508 4.470 0.004 0.000 0.224 90 S C -1.018 173.185 174.600 -0.662 0.000 1.029 90 S CA 0.923 58.653 58.200 -0.783 0.000 0.988 90 S CB -0.640 61.610 63.200 -1.582 0.000 0.838 90 S HN 0.261 nan 8.310 nan 0.000 0.462 91 P HA -0.012 nan 4.420 nan 0.000 0.217 91 P C 1.069 178.168 177.300 -0.335 0.000 1.150 91 P CA 0.917 63.705 63.100 -0.519 0.000 0.832 91 P CB -0.037 31.100 31.700 -0.940 0.000 0.787 92 N N -1.076 117.430 118.700 -0.323 0.000 2.171 92 N HA -0.064 4.679 4.740 0.004 0.000 0.184 92 N C 1.645 177.052 175.510 -0.172 0.000 1.021 92 N CA 0.973 53.898 53.050 -0.209 0.000 0.854 92 N CB -0.849 37.528 38.487 -0.183 0.000 0.994 92 N HN -0.000 nan 8.380 nan 0.000 0.426 93 V N 0.762 120.554 119.914 -0.204 0.000 2.591 93 V HA 0.032 4.154 4.120 0.004 0.000 0.249 93 V C 2.081 178.102 176.094 -0.122 0.000 1.053 93 V CA 1.552 63.756 62.300 -0.160 0.000 1.068 93 V CB -0.406 31.316 31.823 -0.169 0.000 0.689 93 V HN 0.263 nan 8.190 nan 0.000 0.462 94 A N -0.897 121.844 122.820 -0.133 0.000 2.014 94 A HA 0.238 4.560 4.320 0.004 0.000 0.210 94 A C 2.008 179.600 177.584 0.012 0.000 1.188 94 A CA 0.639 52.661 52.037 -0.025 0.000 0.731 94 A CB -0.001 19.049 19.000 0.083 0.000 0.858 94 A HN 0.448 nan 8.150 nan 0.000 0.464 95 L N -1.225 119.996 121.223 -0.002 0.000 2.362 95 L HA 0.187 4.530 4.340 0.004 0.000 0.204 95 L C 2.305 179.227 176.870 0.087 0.000 1.060 95 L CA 0.171 55.060 54.840 0.082 0.000 0.827 95 L CB -0.507 41.634 42.059 0.137 0.000 1.027 95 L HN 0.261 nan 8.230 nan 0.000 0.474 96 L N 0.964 122.193 121.223 0.010 0.000 2.051 96 L HA -0.201 4.141 4.340 0.004 0.000 0.214 96 L C -0.296 176.598 176.870 0.041 0.000 1.076 96 L CA 1.985 56.833 54.840 0.013 0.000 0.758 96 L CB -1.139 40.901 42.059 -0.032 0.000 0.890 96 L HN 0.224 nan 8.230 nan 0.000 0.433 97 P HA -0.112 nan 4.420 nan 0.000 0.230 97 P C 1.244 178.686 177.300 0.237 0.000 1.158 97 P CA 1.136 64.210 63.100 -0.044 0.000 0.769 97 P CB 0.136 31.762 31.700 -0.124 0.000 0.807 98 L N -2.283 119.036 121.223 0.160 0.000 2.693 98 L HA 0.231 4.573 4.340 0.004 0.000 0.235 98 L C 0.824 177.747 176.870 0.087 0.000 1.127 98 L CA -0.273 54.621 54.840 0.090 0.000 0.914 98 L CB 0.095 42.033 42.059 -0.201 0.000 1.193 98 L HN -0.112 nan 8.230 nan 0.000 0.502 99 I N 0.252 120.870 120.570 0.080 0.000 2.474 99 I HA 0.015 4.187 4.170 0.004 0.000 0.287 99 I C 0.851 176.937 176.117 -0.051 0.000 1.048 99 I CA 0.294 61.532 61.300 -0.104 0.000 1.383 99 I CB 1.446 39.368 38.000 -0.129 0.000 1.412 99 I HN 0.099 nan 8.210 nan 0.000 0.531 100 S N 5.782 121.418 115.700 -0.106 0.000 2.819 100 S HA 0.381 4.854 4.470 0.004 0.000 0.249 100 S C -0.042 174.522 174.600 -0.060 0.000 1.030 100 S CA -0.533 57.645 58.200 -0.036 0.000 1.052 100 S CB -0.395 62.827 63.200 0.036 0.000 1.017 100 S HN 0.552 nan 8.310 nan 0.000 0.576 101 I N -1.861 118.650 120.570 -0.097 0.000 2.545 101 I HA 0.548 4.721 4.170 0.004 0.000 0.292 101 I C -2.306 173.769 176.117 -0.070 0.000 1.040 101 I CA -2.837 58.421 61.300 -0.071 0.000 1.068 101 I CB 2.256 40.237 38.000 -0.033 0.000 1.251 101 I HN -0.278 nan 8.210 nan 0.000 0.424 102 P HA -0.226 nan 4.420 nan 0.000 0.215 102 P C 1.119 178.420 177.300 0.002 0.000 1.153 102 P CA 1.677 64.724 63.100 -0.087 0.000 0.853 102 P CB 0.075 31.645 31.700 -0.217 0.000 0.788 103 E N 0.336 120.566 120.200 0.051 0.000 2.110 103 E HA -0.174 4.178 4.350 0.004 0.000 0.193 103 E C 2.125 178.857 176.600 0.220 0.000 0.988 103 E CA 0.967 57.495 56.400 0.214 0.000 0.804 103 E CB -1.343 28.520 29.700 0.271 0.000 0.745 103 E HN 0.196 nan 8.360 nan 0.000 0.458 104 L N 1.647 122.874 121.223 0.006 0.000 2.109 104 L HA -0.038 4.304 4.340 0.004 0.000 0.207 104 L C 2.505 179.373 176.870 -0.003 0.000 1.086 104 L CA 1.946 56.661 54.840 -0.209 0.000 0.760 104 L CB -0.540 41.188 42.059 -0.552 0.000 0.910 104 L HN 0.165 nan 8.230 nan 0.000 0.437 105 E N -1.077 119.121 120.200 -0.004 0.000 2.038 105 E HA -0.245 4.107 4.350 0.004 0.000 0.195 105 E C 1.820 178.485 176.600 0.108 0.000 1.000 105 E CA 2.087 58.507 56.400 0.034 0.000 0.803 105 E CB -0.102 29.615 29.700 0.029 0.000 0.750 105 E HN 0.524 nan 8.360 nan 0.000 0.448 106 T N 0.795 115.464 114.554 0.192 0.000 2.821 106 T HA -0.163 4.189 4.350 0.004 0.000 0.267 106 T C 1.183 176.048 174.700 0.276 0.000 1.046 106 T CA 1.056 63.303 62.100 0.246 0.000 1.139 106 T CB -0.443 68.669 68.868 0.407 0.000 0.871 106 T HN 0.449 nan 8.240 nan 0.000 0.454 107 W N 1.652 123.051 121.300 0.165 0.000 2.355 107 W HA -0.189 4.473 4.660 0.004 0.000 0.309 107 W C 1.746 178.424 176.519 0.265 0.000 1.206 107 W CA 0.672 58.141 57.345 0.207 0.000 1.284 107 W CB -0.381 29.211 29.460 0.221 0.000 1.145 107 W HN 0.027 nan 8.180 nan 0.000 0.502 108 V N 1.545 121.452 119.914 -0.013 0.000 2.407 108 V HA -0.297 3.825 4.120 0.004 0.000 0.248 108 V C 2.178 178.160 176.094 -0.187 0.000 1.055 108 V CA 2.304 64.549 62.300 -0.092 0.000 1.049 108 V CB -0.837 30.995 31.823 0.016 0.000 0.662 108 V HN 0.191 nan 8.190 nan 0.000 0.455 109 E N -0.391 119.758 120.200 -0.086 0.000 2.150 109 E HA -0.151 4.201 4.350 0.004 0.000 0.193 109 E C 2.253 178.825 176.600 -0.048 0.000 0.985 109 E CA 1.598 57.954 56.400 -0.073 0.000 0.814 109 E CB -0.203 29.489 29.700 -0.013 0.000 0.752 109 E HN 0.575 nan 8.360 nan 0.000 0.466 110 T N 0.624 115.151 114.554 -0.045 0.000 2.812 110 T HA -0.138 4.215 4.350 0.004 0.000 0.264 110 T C 1.224 175.895 174.700 -0.049 0.000 1.042 110 T CA 0.939 63.063 62.100 0.039 0.000 1.140 110 T CB -0.258 68.690 68.868 0.132 0.000 0.870 110 T HN 0.362 nan 8.240 nan 0.000 0.445 111 W N 2.794 123.661 121.300 -0.721 0.000 2.354 111 W HA 0.005 4.667 4.660 0.004 0.000 0.315 111 W C 2.504 178.689 176.519 -0.557 0.000 1.206 111 W CA 0.860 57.655 57.345 -0.916 0.000 1.290 111 W CB -1.180 27.478 29.460 -1.336 0.000 1.152 111 W HN 0.240 nan 8.180 nan 0.000 0.489 112 A N 0.122 122.668 122.820 -0.456 0.000 1.902 112 A HA -0.206 4.117 4.320 0.004 0.000 0.217 112 A C 2.097 179.531 177.584 -0.251 0.000 1.181 112 A CA 1.722 53.480 52.037 -0.464 0.000 0.623 112 A CB -1.623 17.130 19.000 -0.412 0.000 0.818 112 A HN 0.462 nan 8.150 nan 0.000 0.443 113 F N 2.196 122.009 119.950 -0.228 0.000 2.126 113 F HA -0.209 4.320 4.527 0.004 0.000 0.299 113 F C 2.635 178.324 175.800 -0.184 0.000 1.096 113 F CA 2.018 59.919 58.000 -0.165 0.000 1.255 113 F CB -0.500 38.444 39.000 -0.093 0.000 0.997 113 F HN 0.307 nan 8.300 nan 0.000 0.479 114 S N -0.353 115.107 115.700 -0.400 0.000 2.423 114 S HA -0.161 4.312 4.470 0.004 0.000 0.231 114 S C 1.752 175.903 174.600 -0.747 0.000 1.014 114 S CA 1.112 59.001 58.200 -0.517 0.000 0.965 114 S CB -0.627 62.570 63.200 -0.005 0.000 0.785 114 S HN 0.527 nan 8.310 nan 0.000 0.495 115 E N 1.763 121.634 120.200 -0.549 0.000 2.150 115 E HA -0.081 4.271 4.350 0.004 0.000 0.193 115 E C 2.466 178.831 176.600 -0.393 0.000 0.985 115 E CA 1.635 57.749 56.400 -0.477 0.000 0.814 115 E CB -0.989 28.566 29.700 -0.242 0.000 0.752 115 E HN 0.931 nan 8.360 nan 0.000 0.466 116 T N -0.313 113.981 114.554 -0.434 0.000 2.915 116 T HA -0.058 4.294 4.350 0.004 0.000 0.269 116 T C 1.961 176.404 174.700 -0.429 0.000 1.071 116 T CA 0.456 62.344 62.100 -0.353 0.000 1.132 116 T CB -0.097 68.592 68.868 -0.299 0.000 0.878 116 T HN -0.039 nan 8.240 nan 0.000 0.479 117 I N 1.836 122.010 120.570 -0.660 0.000 2.252 117 I HA -0.114 4.059 4.170 0.004 0.000 0.245 117 I C 2.497 178.319 176.117 -0.492 0.000 1.102 117 I CA 1.488 62.366 61.300 -0.703 0.000 1.385 117 I CB -1.366 36.025 38.000 -1.015 0.000 1.064 117 I HN 0.479 nan 8.210 nan 0.000 0.414 118 H N 0.166 118.955 119.070 -0.467 0.000 2.352 118 H HA -0.116 4.443 4.556 0.004 0.000 0.299 118 H C 2.495 177.419 175.328 -0.673 0.000 1.097 118 H CA 1.340 57.120 56.048 -0.446 0.000 1.311 118 H CB 0.107 29.737 29.762 -0.220 0.000 1.377 118 H HN 0.250 nan 8.280 nan 0.000 0.504 119 S N 0.514 116.097 115.700 -0.194 0.000 2.368 119 S HA -0.123 4.349 4.470 0.004 0.000 0.225 119 S C 2.035 176.593 174.600 -0.069 0.000 1.030 119 S CA 0.974 59.158 58.200 -0.028 0.000 0.999 119 S CB -0.091 63.121 63.200 0.021 0.000 0.844 119 S HN 0.398 nan 8.310 nan 0.000 0.459 120 R N 1.272 121.676 120.500 -0.159 0.000 2.115 120 R HA -0.047 4.296 4.340 0.004 0.000 0.230 120 R C 2.757 179.018 176.300 -0.066 0.000 1.111 120 R CA 1.456 57.489 56.100 -0.112 0.000 0.976 120 R CB -0.491 29.695 30.300 -0.191 0.000 0.870 120 R HN 0.554 nan 8.270 nan 0.000 0.445 121 S N 0.143 115.743 115.700 -0.166 0.000 2.402 121 S HA -0.150 4.322 4.470 0.004 0.000 0.229 121 S C 1.752 176.400 174.600 0.081 0.000 1.021 121 S CA 0.808 58.995 58.200 -0.021 0.000 0.974 121 S CB -0.353 62.872 63.200 0.043 0.000 0.800 121 S HN 0.283 nan 8.310 nan 0.000 0.484 122 Y N 2.297 122.702 120.300 0.174 0.000 2.242 122 Y HA 0.079 4.631 4.550 0.004 0.000 0.291 122 Y C 3.064 179.082 175.900 0.197 0.000 1.137 122 Y CA 0.733 58.929 58.100 0.159 0.000 1.181 122 Y CB -1.543 37.013 38.460 0.161 0.000 0.989 122 Y HN 0.257 nan 8.280 nan 0.000 0.527 123 T N -1.123 113.666 114.554 0.391 0.000 2.746 123 T HA -0.229 4.123 4.350 0.004 0.000 0.267 123 T C 1.681 176.547 174.700 0.277 0.000 1.039 123 T CA 1.901 64.245 62.100 0.406 0.000 1.142 123 T CB -0.419 68.614 68.868 0.274 0.000 0.866 123 T HN 0.448 nan 8.240 nan 0.000 0.444 124 H N 0.815 119.960 119.070 0.125 0.000 2.353 124 H HA 0.045 4.603 4.556 0.004 0.000 0.300 124 H C 1.968 177.342 175.328 0.077 0.000 1.090 124 H CA 1.465 57.564 56.048 0.085 0.000 1.327 124 H CB -0.479 29.324 29.762 0.069 0.000 1.383 124 H HN 0.353 nan 8.280 nan 0.000 0.508 125 I N -0.403 120.204 120.570 0.062 0.000 2.163 125 I HA -0.228 3.945 4.170 0.004 0.000 0.240 125 I C 2.335 178.409 176.117 -0.072 0.000 1.081 125 I CA 1.270 62.552 61.300 -0.031 0.000 1.353 125 I CB -0.252 37.809 38.000 0.101 0.000 1.054 125 I HN 0.238 nan 8.210 nan 0.000 0.407 126 I N 1.034 121.589 120.570 -0.025 0.000 2.127 126 I HA -0.333 3.839 4.170 0.004 0.000 0.241 126 I C 2.748 178.802 176.117 -0.104 0.000 1.075 126 I CA 1.823 63.047 61.300 -0.127 0.000 1.334 126 I CB -0.485 37.373 38.000 -0.236 0.000 1.040 126 I HN 0.301 nan 8.210 nan 0.000 0.405 127 R N 0.889 121.383 120.500 -0.010 0.000 2.193 127 R HA -0.105 4.237 4.340 0.004 0.000 0.229 127 R C 1.512 177.786 176.300 -0.043 0.000 1.110 127 R CA 1.557 57.663 56.100 0.008 0.000 0.988 127 R CB -0.596 29.750 30.300 0.076 0.000 0.871 127 R HN 0.371 nan 8.270 nan 0.000 0.458 128 N N 0.676 119.317 118.700 -0.099 0.000 2.280 128 N HA 0.087 4.830 4.740 0.004 0.000 0.192 128 N C 1.277 176.708 175.510 -0.132 0.000 1.109 128 N CA 0.868 53.845 53.050 -0.121 0.000 0.855 128 N CB 0.640 39.011 38.487 -0.194 0.000 0.974 128 N HN 0.558 nan 8.380 nan 0.000 0.482 129 I N -3.743 116.722 120.570 -0.175 0.000 4.288 129 I HA 0.282 4.455 4.170 0.004 0.000 0.331 129 I C -0.027 175.980 176.117 -0.183 0.000 1.322 129 I CA -0.062 61.099 61.300 -0.232 0.000 1.149 129 I CB 0.552 38.261 38.000 -0.485 0.000 1.112 129 I HN -0.354 nan 8.210 nan 0.000 0.403 130 V N 1.714 121.542 119.914 -0.144 0.000 3.074 130 V HA 0.384 4.507 4.120 0.004 0.000 0.314 130 V C 0.457 176.535 176.094 -0.027 0.000 1.117 130 V CA -0.663 61.597 62.300 -0.066 0.000 1.014 130 V CB 1.883 33.650 31.823 -0.095 0.000 1.057 130 V HN 0.140 nan 8.190 nan 0.000 0.438 131 N N 0.877 119.578 118.700 0.002 0.000 2.395 131 N HA -0.003 4.740 4.740 0.004 0.000 0.175 131 N C -0.175 175.344 175.510 0.014 0.000 1.029 131 N CA 0.686 53.742 53.050 0.009 0.000 0.897 131 N CB 0.466 38.963 38.487 0.018 0.000 0.991 131 N HN 0.733 nan 8.380 nan 0.000 0.441 132 D N 0.327 120.733 120.400 0.011 0.000 2.420 132 D HA 0.273 4.916 4.640 0.004 0.000 0.255 132 D C -1.983 174.323 176.300 0.011 0.000 1.185 132 D CA -2.183 51.831 54.000 0.024 0.000 0.904 132 D CB 1.745 42.563 40.800 0.030 0.000 1.102 132 D HN -0.158 nan 8.370 nan 0.000 0.534 133 P HA -0.110 nan 4.420 nan 0.000 0.218 133 P C 1.305 178.637 177.300 0.054 0.000 1.148 133 P CA 0.762 63.852 63.100 -0.017 0.000 0.822 133 P CB 0.395 32.199 31.700 0.173 0.000 0.784 134 S N -0.781 115.015 115.700 0.160 0.000 2.387 134 S HA -0.134 4.338 4.470 0.004 0.000 0.230 134 S C 1.960 176.628 174.600 0.113 0.000 1.035 134 S CA 1.244 59.557 58.200 0.187 0.000 1.014 134 S CB -1.162 62.112 63.200 0.123 0.000 0.836 134 S HN -0.012 nan 8.310 nan 0.000 0.466 135 V N 1.308 121.252 119.914 0.050 0.000 2.343 135 V HA -0.147 3.976 4.120 0.004 0.000 0.247 135 V C 2.276 178.376 176.094 0.010 0.000 1.051 135 V CA 1.425 63.746 62.300 0.035 0.000 1.036 135 V CB -0.722 31.117 31.823 0.027 0.000 0.654 135 V HN 0.343 nan 8.190 nan 0.000 0.451 136 V N -0.540 119.328 119.914 -0.076 0.000 2.237 136 V HA -0.242 3.880 4.120 0.004 0.000 0.245 136 V C 2.209 178.233 176.094 -0.116 0.000 1.046 136 V CA 2.275 64.473 62.300 -0.171 0.000 1.007 136 V CB -0.823 30.762 31.823 -0.396 0.000 0.638 136 V HN 0.427 nan 8.190 nan 0.000 0.445 137 F N 0.699 120.659 119.950 0.018 0.000 2.095 137 F HA -0.164 4.366 4.527 0.004 0.000 0.298 137 F C 2.370 178.178 175.800 0.013 0.000 1.104 137 F CA 1.622 59.630 58.000 0.013 0.000 1.232 137 F CB -0.955 38.054 39.000 0.015 0.000 0.987 137 F HN 0.193 nan 8.300 nan 0.000 0.475 138 D N -0.044 120.477 120.400 0.202 0.000 2.149 138 D HA -0.200 4.443 4.640 0.004 0.000 0.198 138 D C 1.863 178.215 176.300 0.086 0.000 0.990 138 D CA 1.535 55.607 54.000 0.119 0.000 0.839 138 D CB -0.588 40.266 40.800 0.089 0.000 0.948 138 D HN 0.266 nan 8.370 nan 0.000 0.460 139 D N 0.021 120.467 120.400 0.076 0.000 2.218 139 D HA -0.082 4.561 4.640 0.004 0.000 0.204 139 D C 2.117 178.454 176.300 0.062 0.000 0.976 139 D CA 0.394 54.432 54.000 0.064 0.000 0.853 139 D CB -0.110 40.730 40.800 0.066 0.000 0.939 139 D HN 0.187 nan 8.370 nan 0.000 0.481 140 I N -0.514 120.100 120.570 0.073 0.000 2.208 140 I HA -0.261 3.911 4.170 0.004 0.000 0.245 140 I C 2.253 178.398 176.117 0.046 0.000 1.097 140 I CA 0.623 61.960 61.300 0.063 0.000 1.363 140 I CB -0.162 37.892 38.000 0.089 0.000 1.051 140 I HN -0.003 nan 8.210 nan 0.000 0.413 141 V N 0.580 120.525 119.914 0.051 0.000 2.307 141 V HA -0.240 3.883 4.120 0.004 0.000 0.245 141 V C 2.546 178.653 176.094 0.022 0.000 1.045 141 V CA 2.472 64.791 62.300 0.032 0.000 1.024 141 V CB -1.069 30.773 31.823 0.032 0.000 0.651 141 V HN 0.634 nan 8.190 nan 0.000 0.449 142 T N -2.667 111.903 114.554 0.027 0.000 3.067 142 T HA 0.010 4.363 4.350 0.004 0.000 0.257 142 T C 1.022 175.727 174.700 0.009 0.000 1.105 142 T CA 0.064 62.174 62.100 0.018 0.000 1.104 142 T CB -0.465 68.417 68.868 0.024 0.000 0.925 142 T HN 0.345 nan 8.240 nan 0.000 0.498 143 N N 2.742 121.448 118.700 0.010 0.000 2.423 143 N HA -0.044 4.698 4.740 0.004 0.000 0.275 143 N C 1.053 176.530 175.510 -0.055 0.000 1.283 143 N CA 0.215 53.254 53.050 -0.018 0.000 0.932 143 N CB 0.793 39.277 38.487 -0.004 0.000 1.185 143 N HN 0.636 nan 8.380 nan 0.000 0.483 144 E N 2.945 123.105 120.200 -0.067 0.000 2.097 144 E HA -0.312 4.041 4.350 0.004 0.000 0.196 144 E C 1.040 177.581 176.600 -0.099 0.000 1.000 144 E CA 1.338 57.698 56.400 -0.067 0.000 0.804 144 E CB 0.197 29.865 29.700 -0.054 0.000 0.740 144 E HN 0.615 nan 8.360 nan 0.000 0.454 145 Q N 0.183 119.854 119.800 -0.215 0.000 2.172 145 Q HA -0.069 4.273 4.340 0.004 0.000 0.200 145 Q C 2.006 177.995 176.000 -0.020 0.000 0.964 145 Q CA 1.081 56.746 55.803 -0.229 0.000 0.855 145 Q CB 0.013 28.318 28.738 -0.722 0.000 0.918 145 Q HN 0.375 nan 8.270 nan 0.000 0.444 146 I N 0.251 120.810 120.570 -0.018 0.000 2.202 146 I HA -0.243 3.930 4.170 0.004 0.000 0.242 146 I C 2.080 178.187 176.117 -0.017 0.000 1.091 146 I CA 1.457 62.767 61.300 0.016 0.000 1.368 146 I CB -1.137 36.881 38.000 0.031 0.000 1.058 146 I HN 0.391 nan 8.210 nan 0.000 0.410 147 Q N 0.486 120.277 119.800 -0.014 0.000 2.124 147 Q HA -0.247 4.095 4.340 0.004 0.000 0.202 147 Q C 2.170 178.162 176.000 -0.014 0.000 0.977 147 Q CA 1.458 57.255 55.803 -0.010 0.000 0.850 147 Q CB -0.147 28.583 28.738 -0.013 0.000 0.901 147 Q HN 0.256 nan 8.270 nan 0.000 0.429 148 K N 1.523 121.912 120.400 -0.018 0.000 2.026 148 K HA -0.178 4.144 4.320 0.004 0.000 0.208 148 K C 1.925 178.518 176.600 -0.012 0.000 1.048 148 K CA 1.455 57.736 56.287 -0.011 0.000 0.929 148 K CB -0.147 32.350 32.500 -0.005 0.000 0.713 148 K HN 0.013 nan 8.250 nan 0.000 0.439 149 R N -0.569 119.913 120.500 -0.030 0.000 2.120 149 R HA -0.039 4.303 4.340 0.004 0.000 0.234 149 R C 1.492 177.763 176.300 -0.048 0.000 1.123 149 R CA 1.445 57.483 56.100 -0.102 0.000 0.975 149 R CB -0.233 29.840 30.300 -0.379 0.000 0.866 149 R HN 0.263 nan 8.270 nan 0.000 0.446 150 A N 0.481 123.312 122.820 0.019 0.000 2.275 150 A HA 0.035 4.358 4.320 0.004 0.000 0.212 150 A C 0.355 177.943 177.584 0.006 0.000 1.201 150 A CA -0.333 51.739 52.037 0.059 0.000 0.843 150 A CB -0.133 18.909 19.000 0.070 0.000 0.873 150 A HN 0.459 nan 8.150 nan 0.000 0.492 151 E N -0.172 120.018 120.200 -0.015 0.000 2.652 151 E HA 0.224 4.577 4.350 0.004 0.000 0.255 151 E C 1.263 177.815 176.600 -0.079 0.000 0.952 151 E CA 0.919 57.293 56.400 -0.044 0.000 0.947 151 E CB -0.058 29.617 29.700 -0.042 0.000 0.912 151 E HN 0.655 nan 8.360 nan 0.000 0.489 152 G N 4.080 112.800 108.800 -0.133 0.000 2.254 152 G HA2 -0.285 3.678 3.960 0.004 0.000 0.225 152 G HA3 -0.285 3.678 3.960 0.004 0.000 0.225 152 G C 0.863 175.625 174.900 -0.230 0.000 1.003 152 G CA 0.213 45.136 45.100 -0.294 0.000 0.622 152 G HN 0.581 nan 8.290 nan 0.000 0.507 153 I N 2.063 122.621 120.570 -0.021 0.000 2.110 153 I HA -0.151 4.022 4.170 0.004 0.000 0.236 153 I C 3.114 179.307 176.117 0.127 0.000 1.068 153 I CA 2.319 63.670 61.300 0.085 0.000 1.333 153 I CB -0.584 37.463 38.000 0.079 0.000 1.054 153 I HN 0.436 nan 8.210 nan 0.000 0.402 154 S N -0.057 115.710 115.700 0.113 0.000 2.382 154 S HA -0.148 4.325 4.470 0.004 0.000 0.228 154 S C 2.104 176.768 174.600 0.106 0.000 1.027 154 S CA 1.416 59.710 58.200 0.156 0.000 0.991 154 S CB -0.574 62.669 63.200 0.071 0.000 0.823 154 S HN 0.301 nan 8.310 nan 0.000 0.469 155 S N 1.011 116.709 115.700 -0.004 0.000 2.365 155 S HA -0.075 4.397 4.470 0.004 0.000 0.225 155 S C 1.621 176.210 174.600 -0.018 0.000 1.039 155 S CA 1.556 59.722 58.200 -0.058 0.000 1.033 155 S CB -0.652 62.441 63.200 -0.179 0.000 0.887 155 S HN 0.610 nan 8.310 nan 0.000 0.447 156 Y N 0.394 120.672 120.300 -0.038 0.000 2.097 156 Y HA -0.173 4.379 4.550 0.005 0.000 0.282 156 Y C 2.298 178.171 175.900 -0.045 0.000 1.152 156 Y CA 1.043 59.087 58.100 -0.093 0.000 1.136 156 Y CB -1.101 37.218 38.460 -0.234 0.000 0.975 156 Y HN 0.274 nan 8.280 nan 0.000 0.498 157 Y N 0.265 120.659 120.300 0.157 0.000 2.181 157 Y HA -0.235 4.317 4.550 0.004 0.000 0.288 157 Y C 2.268 178.191 175.900 0.037 0.000 1.146 157 Y CA 1.536 59.672 58.100 0.060 0.000 1.164 157 Y CB -0.781 37.688 38.460 0.015 0.000 0.982 157 Y HN 0.144 nan 8.280 nan 0.000 0.515 158 D N -0.144 120.378 120.400 0.203 0.000 2.144 158 D HA -0.151 4.492 4.640 0.004 0.000 0.199 158 D C 1.896 178.254 176.300 0.097 0.000 0.984 158 D CA 1.459 55.525 54.000 0.110 0.000 0.834 158 D CB -0.299 40.542 40.800 0.068 0.000 0.955 158 D HN 0.490 nan 8.370 nan 0.000 0.465 159 E N -0.063 120.198 120.200 0.102 0.000 2.072 159 E HA -0.113 4.240 4.350 0.004 0.000 0.191 159 E C 2.030 178.695 176.600 0.108 0.000 0.985 159 E CA 0.178 56.636 56.400 0.095 0.000 0.801 159 E CB -0.047 29.703 29.700 0.083 0.000 0.750 159 E HN 0.097 nan 8.360 nan 0.000 0.452 160 L N 1.173 122.467 121.223 0.117 0.000 2.046 160 L HA -0.157 4.185 4.340 0.004 0.000 0.208 160 L C 1.997 178.928 176.870 0.102 0.000 1.077 160 L CA 1.556 56.459 54.840 0.105 0.000 0.747 160 L CB -0.244 41.876 42.059 0.102 0.000 0.896 160 L HN 0.108 nan 8.230 nan 0.000 0.432 161 I N -0.436 120.192 120.570 0.098 0.000 2.179 161 I HA -0.299 3.873 4.170 0.004 0.000 0.242 161 I C 2.570 178.726 176.117 0.064 0.000 1.088 161 I CA 1.741 63.081 61.300 0.067 0.000 1.357 161 I CB -0.369 37.655 38.000 0.041 0.000 1.051 161 I HN 0.446 nan 8.210 nan 0.000 0.409 162 E N 0.982 121.226 120.200 0.074 0.000 2.077 162 E HA -0.296 4.057 4.350 0.004 0.000 0.193 162 E C 2.342 179.041 176.600 0.166 0.000 0.989 162 E CA 1.426 57.872 56.400 0.077 0.000 0.800 162 E CB -0.090 29.674 29.700 0.107 0.000 0.746 162 E HN 0.391 nan 8.360 nan 0.000 0.452 163 M N 0.175 119.891 119.600 0.194 0.000 2.159 163 M HA -0.139 4.344 4.480 0.004 0.000 0.263 163 M C 1.994 178.435 176.300 0.235 0.000 1.063 163 M CA 1.700 57.143 55.300 0.238 0.000 1.110 163 M CB 0.002 32.687 32.600 0.142 0.000 1.374 163 M HN 0.075 nan 8.290 nan 0.000 0.411 164 T N 0.110 114.763 114.554 0.165 0.000 2.746 164 T HA -0.111 4.242 4.350 0.004 0.000 0.267 164 T C 1.836 176.625 174.700 0.149 0.000 1.039 164 T CA 1.793 63.985 62.100 0.154 0.000 1.142 164 T CB -0.248 68.672 68.868 0.087 0.000 0.866 164 T HN 0.447 nan 8.240 nan 0.000 0.444 165 S N 0.356 116.122 115.700 0.111 0.000 2.359 165 S HA -0.102 4.370 4.470 0.004 0.000 0.224 165 S C 1.797 176.433 174.600 0.059 0.000 1.035 165 S CA 1.101 59.334 58.200 0.055 0.000 1.018 165 S CB -0.525 62.623 63.200 -0.087 0.000 0.876 165 S HN 0.478 nan 8.310 nan 0.000 0.448 166 Y N 0.034 120.404 120.300 0.116 0.000 2.165 166 Y HA -0.192 4.361 4.550 0.004 0.000 0.286 166 Y C 2.154 178.146 175.900 0.153 0.000 1.155 166 Y CA 1.136 59.298 58.100 0.102 0.000 1.164 166 Y CB -0.661 37.860 38.460 0.102 0.000 0.978 166 Y HN 0.430 nan 8.280 nan 0.000 0.513 167 W N 0.310 121.713 121.300 0.171 0.000 2.355 167 W HA -0.192 4.469 4.660 0.003 0.000 0.309 167 W C 2.352 178.954 176.519 0.140 0.000 1.206 167 W CA 2.361 59.772 57.345 0.110 0.000 1.284 167 W CB -0.993 28.489 29.460 0.037 0.000 1.145 167 W HN 0.210 nan 8.180 nan 0.000 0.502 168 H N -0.708 118.381 119.070 0.033 0.000 2.421 168 H HA -0.125 4.433 4.556 0.004 0.000 0.298 168 H C 2.269 177.512 175.328 -0.141 0.000 1.087 168 H CA 1.661 57.584 56.048 -0.208 0.000 1.330 168 H CB -0.149 29.597 29.762 -0.027 0.000 1.388 168 H HN 0.155 nan 8.280 nan 0.000 0.526 169 L N -0.103 121.162 121.223 0.070 0.000 2.068 169 L HA -0.085 4.258 4.340 0.004 0.000 0.204 169 L C 1.764 178.613 176.870 -0.035 0.000 1.076 169 L CA 0.905 55.749 54.840 0.007 0.000 0.753 169 L CB -0.002 42.053 42.059 -0.006 0.000 0.910 169 L HN 0.287 nan 8.230 nan 0.000 0.439 170 L N -1.346 119.852 121.223 -0.042 0.000 2.515 170 L HA 0.338 4.681 4.340 0.004 0.000 0.223 170 L C 1.031 177.862 176.870 -0.066 0.000 1.079 170 L CA 0.290 55.023 54.840 -0.178 0.000 0.857 170 L CB -0.251 41.513 42.059 -0.491 0.000 1.050 170 L HN 0.367 nan 8.230 nan 0.000 0.476 171 G N 1.120 109.929 108.800 0.016 0.000 2.796 171 G HA2 -0.205 3.758 3.960 0.004 0.000 0.571 171 G HA3 -0.205 3.758 3.960 0.004 0.000 0.571 171 G C -0.481 174.634 174.900 0.359 0.000 1.370 171 G CA -0.719 44.437 45.100 0.094 0.000 0.856 171 G HN 0.198 nan 8.290 nan 0.000 0.538 172 E N 0.190 120.609 120.200 0.365 0.000 2.383 172 E HA 0.490 4.843 4.350 0.004 0.000 0.264 172 E C 0.810 177.535 176.600 0.208 0.000 1.050 172 E CA 0.968 57.559 56.400 0.319 0.000 0.896 172 E CB 1.009 30.851 29.700 0.237 0.000 0.982 172 E HN 1.826 nan 8.360 nan 0.000 0.424 173 G N 0.887 109.731 108.800 0.072 0.000 2.359 173 G HA2 0.013 3.975 3.960 0.004 0.000 0.303 173 G HA3 0.013 3.975 3.960 0.004 0.000 0.303 173 G C -0.907 173.763 174.900 -0.384 0.000 1.293 173 G CA -0.471 44.518 45.100 -0.186 0.000 0.964 173 G HN 0.537 nan 8.290 nan 0.000 0.531 174 T N -1.827 112.452 114.554 -0.458 0.000 2.779 174 T HA 0.789 5.142 4.350 0.004 0.000 0.280 174 T C -0.345 174.087 174.700 -0.446 0.000 0.987 174 T CA -0.467 61.436 62.100 -0.329 0.000 0.966 174 T CB 1.667 70.445 68.868 -0.149 0.000 0.933 174 T HN 0.779 nan 8.240 nan 0.000 0.442 175 H N 0.430 119.496 119.070 -0.007 0.000 2.797 175 H HA 0.692 5.250 4.556 0.004 0.000 0.362 175 H C -0.235 175.092 175.328 -0.002 0.000 1.183 175 H CA -0.956 55.095 56.048 0.005 0.000 1.197 175 H CB 1.948 31.722 29.762 0.020 0.000 1.835 175 H HN 0.638 nan 8.280 nan 0.000 0.567 176 T N 1.870 116.515 114.554 0.152 0.000 2.833 176 T HA 0.395 4.747 4.350 0.004 0.000 0.297 176 T C -0.953 173.799 174.700 0.087 0.000 1.015 176 T CA -0.649 61.501 62.100 0.083 0.000 0.963 176 T CB 0.349 69.252 68.868 0.058 0.000 0.955 176 T HN 0.203 nan 8.240 nan 0.000 0.449 177 V N 4.731 124.689 119.914 0.074 0.000 2.376 177 V HA 0.357 4.479 4.120 0.004 0.000 0.287 177 V C 0.226 176.359 176.094 0.066 0.000 1.015 177 V CA -1.095 61.255 62.300 0.083 0.000 0.834 177 V CB 1.053 32.947 31.823 0.118 0.000 1.001 177 V HN 0.946 nan 8.190 nan 0.000 0.428 178 N N 4.137 122.871 118.700 0.056 0.000 2.716 178 N HA -0.224 4.518 4.740 0.004 0.000 0.250 178 N C 1.239 176.770 175.510 0.036 0.000 1.033 178 N CA 1.593 54.669 53.050 0.044 0.000 0.727 178 N CB -0.996 37.519 38.487 0.046 0.000 0.950 178 N HN 1.524 nan 8.380 nan 0.000 0.541 179 G N -2.079 106.742 108.800 0.035 0.000 2.179 179 G HA2 -0.340 3.622 3.960 0.004 0.000 0.260 179 G HA3 -0.340 3.622 3.960 0.004 0.000 0.260 179 G C -0.039 174.875 174.900 0.023 0.000 0.977 179 G CA 0.814 45.930 45.100 0.027 0.000 0.641 179 G HN 0.389 nan 8.290 nan 0.000 0.533 180 K N 0.738 121.154 120.400 0.026 0.000 2.203 180 K HA 0.614 4.937 4.320 0.004 0.000 0.251 180 K C -0.085 176.523 176.600 0.013 0.000 0.944 180 K CA -0.447 55.849 56.287 0.016 0.000 0.829 180 K CB 1.491 34.001 32.500 0.016 0.000 1.125 180 K HN 0.082 nan 8.250 nan 0.000 0.430 181 T N 1.320 115.875 114.554 0.001 0.000 2.780 181 T HA 0.290 4.642 4.350 0.004 0.000 0.294 181 T C -0.083 174.602 174.700 -0.024 0.000 0.949 181 T CA -0.452 61.645 62.100 -0.004 0.000 1.074 181 T CB 0.639 69.500 68.868 -0.012 0.000 0.910 181 T HN 0.114 nan 8.240 nan 0.000 0.501 182 V N 4.307 124.208 119.914 -0.023 0.000 2.444 182 V HA 0.350 4.472 4.120 0.004 0.000 0.294 182 V C 0.305 176.376 176.094 -0.038 0.000 1.022 182 V CA -0.783 61.465 62.300 -0.087 0.000 0.850 182 V CB 1.947 33.654 31.823 -0.193 0.000 0.992 182 V HN 0.949 nan 8.190 nan 0.000 0.426 183 T N 4.797 119.316 114.554 -0.059 0.000 2.771 183 T HA 0.478 4.830 4.350 0.004 0.000 0.291 183 T C -0.211 174.490 174.700 0.003 0.000 0.954 183 T CA -0.260 61.823 62.100 -0.028 0.000 1.045 183 T CB 1.341 70.186 68.868 -0.038 0.000 0.917 183 T HN 0.326 nan 8.240 nan 0.000 0.484 184 V N 3.608 123.572 119.914 0.084 0.000 2.313 184 V HA 0.480 4.603 4.120 0.004 0.000 0.278 184 V C 0.114 176.267 176.094 0.098 0.000 1.017 184 V CA -0.623 61.761 62.300 0.140 0.000 0.823 184 V CB 1.416 33.428 31.823 0.314 0.000 1.010 184 V HN 0.912 nan 8.190 nan 0.000 0.443 185 S N 4.614 120.326 115.700 0.018 0.000 2.456 185 S HA 0.400 4.872 4.470 0.004 0.000 0.316 185 S C 0.595 175.112 174.600 -0.139 0.000 1.089 185 S CA -0.608 57.569 58.200 -0.039 0.000 1.101 185 S CB 1.351 64.516 63.200 -0.058 0.000 0.995 185 S HN 0.614 nan 8.310 nan 0.000 0.468 186 L N 6.204 127.317 121.223 -0.183 0.000 2.093 186 L HA 0.153 4.495 4.340 0.004 0.000 0.208 186 L C 2.415 179.016 176.870 -0.450 0.000 1.085 186 L CA 1.859 56.432 54.840 -0.445 0.000 0.755 186 L CB -0.811 41.047 42.059 -0.335 0.000 0.904 186 L HN 0.860 nan 8.230 nan 0.000 0.435 187 R N -0.651 119.686 120.500 -0.272 0.000 2.091 187 R HA -0.235 4.107 4.340 0.004 0.000 0.238 187 R C 2.228 178.396 176.300 -0.219 0.000 1.136 187 R CA 1.708 57.666 56.100 -0.237 0.000 0.959 187 R CB -0.213 30.000 30.300 -0.145 0.000 0.856 187 R HN 0.349 nan 8.270 nan 0.000 0.437 188 E N 0.320 120.417 120.200 -0.171 0.000 2.110 188 E HA -0.172 4.180 4.350 0.004 0.000 0.193 188 E C 1.699 178.211 176.600 -0.146 0.000 0.988 188 E CA 0.948 57.273 56.400 -0.123 0.000 0.804 188 E CB -0.187 29.464 29.700 -0.081 0.000 0.745 188 E HN 0.319 nan 8.360 nan 0.000 0.458 189 L N 0.531 121.610 121.223 -0.241 0.000 2.156 189 L HA -0.023 4.319 4.340 0.004 0.000 0.208 189 L C 1.711 178.413 176.870 -0.280 0.000 1.095 189 L CA 1.705 56.399 54.840 -0.243 0.000 0.770 189 L CB -0.187 41.645 42.059 -0.379 0.000 0.914 189 L HN -0.048 nan 8.230 nan 0.000 0.439 190 K N -0.399 119.695 120.400 -0.509 0.000 2.097 190 K HA -0.204 4.119 4.320 0.004 0.000 0.205 190 K C 2.148 178.691 176.600 -0.096 0.000 1.050 190 K CA 1.452 57.490 56.287 -0.416 0.000 0.938 190 K CB -0.101 32.111 32.500 -0.480 0.000 0.718 190 K HN 0.277 nan 8.250 nan 0.000 0.442 191 K N 1.418 121.758 120.400 -0.100 0.000 2.057 191 K HA -0.192 4.130 4.320 0.004 0.000 0.206 191 K C 2.092 178.719 176.600 0.046 0.000 1.050 191 K CA 1.408 57.693 56.287 -0.003 0.000 0.935 191 K CB 0.083 32.565 32.500 -0.030 0.000 0.715 191 K HN -0.176 nan 8.250 nan 0.000 0.439 192 K N 0.918 121.320 120.400 0.004 0.000 2.026 192 K HA -0.151 4.172 4.320 0.004 0.000 0.208 192 K C 1.960 178.555 176.600 -0.009 0.000 1.048 192 K CA 1.215 57.510 56.287 0.013 0.000 0.929 192 K CB -0.435 32.078 32.500 0.023 0.000 0.713 192 K HN 0.155 nan 8.250 nan 0.000 0.439 193 L N -0.021 121.215 121.223 0.021 0.000 2.017 193 L HA -0.135 4.208 4.340 0.004 0.000 0.208 193 L C 2.092 178.897 176.870 -0.108 0.000 1.073 193 L CA 1.817 56.629 54.840 -0.045 0.000 0.745 193 L CB -0.952 41.115 42.059 0.013 0.000 0.894 193 L HN 0.372 nan 8.230 nan 0.000 0.432 194 Y N -0.177 120.047 120.300 -0.127 0.000 2.128 194 Y HA -0.258 4.296 4.550 0.006 0.000 0.284 194 Y C 2.210 178.034 175.900 -0.126 0.000 1.154 194 Y CA 2.201 60.233 58.100 -0.113 0.000 1.149 194 Y CB -0.334 38.089 38.460 -0.063 0.000 0.976 194 Y HN 0.204 nan 8.280 nan 0.000 0.505 195 L N -1.047 120.078 121.223 -0.164 0.000 2.201 195 L HA -0.206 4.137 4.340 0.004 0.000 0.212 195 L C 2.834 179.406 176.870 -0.497 0.000 1.105 195 L CA 1.031 55.685 54.840 -0.309 0.000 0.775 195 L CB -0.793 41.177 42.059 -0.148 0.000 0.913 195 L HN 0.481 nan 8.230 nan 0.000 0.440 196 C N 0.398 119.447 119.300 -0.419 0.000 2.429 196 C HA -0.143 4.320 4.460 0.004 0.000 0.277 196 C C 2.718 177.458 174.990 -0.418 0.000 1.262 196 C CA 0.593 59.311 59.018 -0.499 0.000 1.733 196 C CB -0.720 26.841 27.740 -0.298 0.000 2.010 196 C HN 0.436 nan 8.230 nan 0.000 0.483 197 L N 0.105 121.137 121.223 -0.318 0.000 2.046 197 L HA -0.143 4.199 4.340 0.004 0.000 0.208 197 L C 2.720 179.452 176.870 -0.230 0.000 1.077 197 L CA 1.777 56.499 54.840 -0.197 0.000 0.747 197 L CB -0.714 41.245 42.059 -0.168 0.000 0.896 197 L HN 0.332 nan 8.230 nan 0.000 0.432 198 M N -0.137 119.235 119.600 -0.380 0.000 2.108 198 M HA -0.178 4.304 4.480 0.004 0.000 0.261 198 M C 2.413 178.481 176.300 -0.386 0.000 1.066 198 M CA 1.784 56.892 55.300 -0.321 0.000 1.107 198 M CB -0.412 31.974 32.600 -0.358 0.000 1.356 198 M HN 0.064 nan 8.290 nan 0.000 0.406 199 S N -0.767 114.643 115.700 -0.484 0.000 2.383 199 S HA -0.094 4.379 4.470 0.004 0.000 0.227 199 S C 1.936 176.361 174.600 -0.292 0.000 1.026 199 S CA 1.447 59.351 58.200 -0.493 0.000 0.981 199 S CB -0.575 62.160 63.200 -0.776 0.000 0.818 199 S HN 0.400 nan 8.310 nan 0.000 0.472 200 V N 3.094 122.885 119.914 -0.205 0.000 2.427 200 V HA -0.152 3.970 4.120 0.004 0.000 0.248 200 V C 2.378 178.524 176.094 0.087 0.000 1.051 200 V CA 1.462 63.774 62.300 0.020 0.000 1.048 200 V CB -0.783 31.152 31.823 0.187 0.000 0.666 200 V HN 0.576 nan 8.190 nan 0.000 0.456 201 N N 0.748 119.455 118.700 0.012 0.000 2.104 201 N HA -0.197 4.546 4.740 0.004 0.000 0.190 201 N C 1.846 177.374 175.510 0.029 0.000 1.024 201 N CA 1.732 54.824 53.050 0.069 0.000 0.853 201 N CB 0.017 38.553 38.487 0.080 0.000 1.008 201 N HN 0.471 nan 8.380 nan 0.000 0.424 202 A N 1.600 124.285 122.820 -0.226 0.000 1.969 202 A HA -0.057 4.266 4.320 0.004 0.000 0.218 202 A C 2.323 179.883 177.584 -0.040 0.000 1.169 202 A CA 0.587 52.452 52.037 -0.287 0.000 0.635 202 A CB -0.591 17.956 19.000 -0.755 0.000 0.810 202 A HN 0.431 nan 8.150 nan 0.000 0.445 203 L N -0.711 120.514 121.223 0.003 0.000 2.027 203 L HA -0.156 4.187 4.340 0.004 0.000 0.206 203 L C 2.350 179.365 176.870 0.242 0.000 1.074 203 L CA 2.013 56.903 54.840 0.083 0.000 0.745 203 L CB -0.278 41.846 42.059 0.107 0.000 0.898 203 L HN 0.463 nan 8.230 nan 0.000 0.433 204 E N -0.461 119.942 120.200 0.339 0.000 2.170 204 E HA -0.080 4.272 4.350 0.004 0.000 0.191 204 E C 2.052 178.956 176.600 0.507 0.000 0.981 204 E CA 0.785 57.480 56.400 0.491 0.000 0.830 204 E CB 0.002 29.997 29.700 0.492 0.000 0.775 204 E HN 0.634 nan 8.360 nan 0.000 0.470 205 A N 0.257 123.291 122.820 0.356 0.000 2.021 205 A HA 0.021 4.344 4.320 0.004 0.000 0.216 205 A C 1.875 179.603 177.584 0.241 0.000 1.163 205 A CA 0.807 53.003 52.037 0.265 0.000 0.676 205 A CB 0.066 19.174 19.000 0.181 0.000 0.818 205 A HN 0.107 nan 8.150 nan 0.000 0.453 206 I N -2.515 118.203 120.570 0.247 0.000 3.650 206 I HA 0.048 4.221 4.170 0.004 0.000 0.261 206 I C 2.355 178.573 176.117 0.168 0.000 1.154 206 I CA -0.016 61.397 61.300 0.187 0.000 1.418 206 I CB -0.177 37.905 38.000 0.136 0.000 1.539 206 I HN 0.052 nan 8.210 nan 0.000 0.449 207 R N 0.575 121.131 120.500 0.093 0.000 2.081 207 R HA -0.112 4.231 4.340 0.004 0.000 0.235 207 R C 2.189 178.406 176.300 -0.138 0.000 1.131 207 R CA 1.614 57.713 56.100 -0.002 0.000 0.960 207 R CB -0.386 29.890 30.300 -0.040 0.000 0.856 207 R HN 0.170 nan 8.270 nan 0.000 0.436 208 F N -0.409 119.461 119.950 -0.133 0.000 2.259 208 F HA -0.097 4.432 4.527 0.004 0.000 0.298 208 F C 1.780 176.914 175.800 -1.109 0.000 1.088 208 F CA 0.982 58.636 58.000 -0.577 0.000 1.358 208 F CB -0.236 38.441 39.000 -0.538 0.000 1.040 208 F HN -0.054 nan 8.300 nan 0.000 0.505 209 Y N -1.133 119.003 120.300 -0.274 0.000 2.263 209 Y HA -0.155 4.397 4.550 0.004 0.000 0.292 209 Y C 2.419 178.439 175.900 0.199 0.000 1.130 209 Y CA 1.052 59.150 58.100 -0.003 0.000 1.179 209 Y CB -0.902 37.731 38.460 0.289 0.000 0.998 209 Y HN -0.215 nan 8.280 nan 0.000 0.532 210 V N -0.361 119.721 119.914 0.280 0.000 2.407 210 V HA -0.298 3.825 4.120 0.004 0.000 0.248 210 V C 2.426 178.606 176.094 0.142 0.000 1.055 210 V CA 2.075 64.567 62.300 0.319 0.000 1.049 210 V CB -1.026 30.920 31.823 0.205 0.000 0.662 210 V HN 0.572 nan 8.190 nan 0.000 0.455 211 S N 0.056 115.734 115.700 -0.037 0.000 2.383 211 S HA -0.168 4.305 4.470 0.004 0.000 0.227 211 S C 1.933 176.556 174.600 0.037 0.000 1.026 211 S CA 1.312 59.480 58.200 -0.054 0.000 0.981 211 S CB -0.611 62.496 63.200 -0.154 0.000 0.818 211 S HN 0.417 nan 8.310 nan 0.000 0.472 212 F N 2.769 122.727 119.950 0.013 0.000 2.134 212 F HA 0.223 4.753 4.527 0.004 0.000 0.299 212 F C 2.963 178.714 175.800 -0.083 0.000 1.097 212 F CA -0.119 57.786 58.000 -0.158 0.000 1.264 212 F CB -1.533 37.450 39.000 -0.029 0.000 1.001 212 F HN 0.343 nan 8.300 nan 0.000 0.479 213 A N -0.511 122.473 122.820 0.274 0.000 1.883 213 A HA -0.221 4.102 4.320 0.004 0.000 0.217 213 A C 2.438 180.196 177.584 0.288 0.000 1.186 213 A CA 1.952 54.105 52.037 0.194 0.000 0.624 213 A CB -1.513 17.381 19.000 -0.177 0.000 0.822 213 A HN 0.467 nan 8.150 nan 0.000 0.444 214 C N -0.757 118.673 119.300 0.216 0.000 2.413 214 C HA -0.087 4.376 4.460 0.004 0.000 0.276 214 C C 3.296 178.439 174.990 0.255 0.000 1.236 214 C CA 1.392 60.557 59.018 0.245 0.000 1.735 214 C CB -1.329 26.535 27.740 0.205 0.000 2.031 214 C HN 0.633 nan 8.230 nan 0.000 0.474 215 S N 0.662 116.403 115.700 0.067 0.000 2.356 215 S HA -0.115 4.357 4.470 0.004 0.000 0.223 215 S C 1.384 175.990 174.600 0.009 0.000 1.032 215 S CA 1.488 59.672 58.200 -0.028 0.000 1.005 215 S CB -0.438 62.547 63.200 -0.358 0.000 0.867 215 S HN 0.538 nan 8.310 nan 0.000 0.449 216 F N 1.843 121.828 119.950 0.058 0.000 2.451 216 F HA 0.135 4.664 4.527 0.004 0.000 0.299 216 F C 2.378 178.023 175.800 -0.258 0.000 1.101 216 F CA -0.156 57.683 58.000 -0.267 0.000 1.436 216 F CB -1.113 37.740 39.000 -0.244 0.000 1.074 216 F HN 0.169 nan 8.300 nan 0.000 0.553 217 A N -0.584 122.289 122.820 0.088 0.000 2.019 217 A HA -0.152 4.171 4.320 0.004 0.000 0.219 217 A C 1.981 179.354 177.584 -0.353 0.000 1.164 217 A CA 1.293 53.160 52.037 -0.283 0.000 0.644 217 A CB -1.150 17.745 19.000 -0.176 0.000 0.805 217 A HN 0.319 nan 8.150 nan 0.000 0.449 218 F N -0.252 119.654 119.950 -0.074 0.000 2.234 218 F HA 0.077 4.607 4.527 0.004 0.000 0.296 218 F C 2.717 178.447 175.800 -0.117 0.000 1.089 218 F CA 0.815 58.783 58.000 -0.053 0.000 1.343 218 F CB -0.328 38.710 39.000 0.062 0.000 1.040 218 F HN 0.237 nan 8.300 nan 0.000 0.498 219 A N -0.131 122.662 122.820 -0.045 0.000 1.933 219 A HA -0.157 4.166 4.320 0.004 0.000 0.218 219 A C 2.119 179.641 177.584 -0.103 0.000 1.175 219 A CA 1.449 53.350 52.037 -0.227 0.000 0.628 219 A CB -0.533 17.943 19.000 -0.874 0.000 0.814 219 A HN 0.251 nan 8.150 nan 0.000 0.444 220 E N -0.157 119.946 120.200 -0.162 0.000 2.265 220 E HA -0.141 4.211 4.350 0.004 0.000 0.196 220 E C 1.751 178.319 176.600 -0.053 0.000 0.996 220 E CA 0.746 57.131 56.400 -0.024 0.000 0.832 220 E CB -0.174 29.330 29.700 -0.326 0.000 0.756 220 E HN 0.593 nan 8.360 nan 0.000 0.491 221 R N 0.275 120.723 120.500 -0.086 0.000 2.310 221 R HA 0.041 4.384 4.340 0.004 0.000 0.202 221 R C 0.030 176.331 176.300 0.001 0.000 0.933 221 R CA 0.078 56.140 56.100 -0.062 0.000 1.054 221 R CB 0.240 30.486 30.300 -0.091 0.000 0.985 221 R HN 0.120 nan 8.270 nan 0.000 0.489 222 E N -0.007 120.220 120.200 0.044 0.000 2.957 222 E HA -0.201 4.152 4.350 0.004 0.000 0.287 222 E C -0.923 175.710 176.600 0.054 0.000 0.976 222 E CA 0.326 56.768 56.400 0.069 0.000 0.907 222 E CB -1.305 28.426 29.700 0.051 0.000 1.456 222 E HN 0.281 nan 8.360 nan 0.000 0.421 223 L N -0.204 121.054 121.223 0.058 0.000 2.323 223 L HA 0.507 4.850 4.340 0.004 0.000 0.265 223 L C 0.671 177.566 176.870 0.041 0.000 1.012 223 L CA -1.387 53.483 54.840 0.050 0.000 0.820 223 L CB 0.999 43.105 42.059 0.079 0.000 1.334 223 L HN 0.016 nan 8.230 nan 0.000 0.427 224 M N 0.632 120.215 119.600 -0.029 0.000 2.253 224 M HA -0.175 4.308 4.480 0.004 0.000 0.195 224 M C 0.764 177.070 176.300 0.010 0.000 0.512 224 M CA 0.506 55.759 55.300 -0.078 0.000 0.442 224 M CB -1.712 30.777 32.600 -0.185 0.000 1.189 224 M HN 0.708 nan 8.290 nan 0.000 0.923 225 E N -0.269 119.949 120.200 0.029 0.000 2.208 225 E HA 0.012 4.364 4.350 0.004 0.000 0.193 225 E C 1.973 178.615 176.600 0.071 0.000 0.988 225 E CA 1.409 57.853 56.400 0.072 0.000 0.828 225 E CB 0.116 29.864 29.700 0.081 0.000 0.763 225 E HN 0.801 nan 8.360 nan 0.000 0.478 226 G N 1.838 110.663 108.800 0.042 0.000 2.404 226 G HA2 -0.334 3.629 3.960 0.004 0.000 0.215 226 G HA3 -0.334 3.629 3.960 0.004 0.000 0.215 226 G C 1.534 176.472 174.900 0.064 0.000 1.174 226 G CA 0.970 46.099 45.100 0.049 0.000 0.780 226 G HN 0.306 nan 8.290 nan 0.000 0.537 227 N N 1.038 119.775 118.700 0.061 0.000 2.104 227 N HA -0.047 4.696 4.740 0.004 0.000 0.190 227 N C 2.331 177.891 175.510 0.083 0.000 1.024 227 N CA 1.882 54.994 53.050 0.104 0.000 0.853 227 N CB -0.338 38.264 38.487 0.191 0.000 1.008 227 N HN 0.243 nan 8.380 nan 0.000 0.424 228 A N 0.293 123.172 122.820 0.098 0.000 1.933 228 A HA -0.124 4.198 4.320 0.004 0.000 0.218 228 A C 2.091 179.801 177.584 0.211 0.000 1.175 228 A CA 1.403 53.541 52.037 0.169 0.000 0.628 228 A CB -0.450 18.635 19.000 0.140 0.000 0.814 228 A HN 0.389 nan 8.150 nan 0.000 0.444 229 K N -0.465 120.006 120.400 0.119 0.000 2.057 229 K HA -0.019 4.303 4.320 0.004 0.000 0.207 229 K C 1.763 178.299 176.600 -0.105 0.000 1.049 229 K CA 1.454 57.762 56.287 0.034 0.000 0.931 229 K CB -0.320 32.185 32.500 0.009 0.000 0.714 229 K HN 0.523 nan 8.250 nan 0.000 0.440 230 I N 1.010 121.528 120.570 -0.088 0.000 2.202 230 I HA -0.262 3.910 4.170 0.004 0.000 0.242 230 I C 1.996 177.960 176.117 -0.255 0.000 1.091 230 I CA 0.828 62.001 61.300 -0.212 0.000 1.368 230 I CB -0.208 37.802 38.000 0.017 0.000 1.058 230 I HN 0.102 nan 8.210 nan 0.000 0.410 231 I N 0.786 121.284 120.570 -0.119 0.000 2.286 231 I HA -0.249 3.923 4.170 0.004 0.000 0.248 231 I C 2.585 178.591 176.117 -0.185 0.000 1.115 231 I CA 1.543 62.713 61.300 -0.216 0.000 1.392 231 I CB -1.344 36.414 38.000 -0.403 0.000 1.065 231 I HN 0.274 nan 8.210 nan 0.000 0.418 232 R N 0.363 120.900 120.500 0.062 0.000 2.081 232 R HA -0.117 4.226 4.340 0.004 0.000 0.235 232 R C 2.377 178.492 176.300 -0.309 0.000 1.131 232 R CA 1.089 57.191 56.100 0.003 0.000 0.960 232 R CB -0.351 29.961 30.300 0.019 0.000 0.856 232 R HN 0.322 nan 8.270 nan 0.000 0.436 233 L N 0.315 121.227 121.223 -0.518 0.000 2.056 233 L HA -0.151 4.192 4.340 0.004 0.000 0.207 233 L C 2.373 178.887 176.870 -0.594 0.000 1.078 233 L CA 1.150 55.494 54.840 -0.826 0.000 0.749 233 L CB -0.307 40.724 42.059 -1.712 0.000 0.901 233 L HN 0.161 nan 8.230 nan 0.000 0.433 234 I N -0.153 120.093 120.570 -0.540 0.000 2.226 234 I HA -0.290 3.883 4.170 0.004 0.000 0.245 234 I C 2.765 178.620 176.117 -0.436 0.000 1.100 234 I CA 1.183 62.181 61.300 -0.502 0.000 1.374 234 I CB -0.417 37.245 38.000 -0.563 0.000 1.057 234 I HN 0.206 nan 8.210 nan 0.000 0.413 235 A N 0.591 123.030 122.820 -0.635 0.000 1.972 235 A HA -0.248 4.074 4.320 0.004 0.000 0.219 235 A C 2.420 179.883 177.584 -0.200 0.000 1.169 235 A CA 1.693 53.341 52.037 -0.647 0.000 0.635 235 A CB -0.638 17.869 19.000 -0.820 0.000 0.810 235 A HN 0.373 nan 8.150 nan 0.000 0.446 236 R N -0.434 119.935 120.500 -0.217 0.000 2.092 236 R HA -0.139 4.204 4.340 0.004 0.000 0.231 236 R C 1.216 177.523 176.300 0.012 0.000 1.119 236 R CA 1.693 57.696 56.100 -0.160 0.000 0.970 236 R CB -0.237 29.813 30.300 -0.416 0.000 0.864 236 R HN 0.443 nan 8.270 nan 0.000 0.440 237 D N 0.415 120.839 120.400 0.040 0.000 2.123 237 D HA -0.128 4.515 4.640 0.004 0.000 0.200 237 D C 1.780 177.894 176.300 -0.310 0.000 0.976 237 D CA 0.891 54.951 54.000 0.099 0.000 0.831 237 D CB -0.126 40.873 40.800 0.331 0.000 0.974 237 D HN 0.184 nan 8.370 nan 0.000 0.469 238 E N 0.981 121.080 120.200 -0.169 0.000 2.160 238 E HA -0.113 4.240 4.350 0.004 0.000 0.195 238 E C 2.058 178.758 176.600 0.167 0.000 0.991 238 E CA 0.714 57.084 56.400 -0.049 0.000 0.810 238 E CB -0.349 29.472 29.700 0.202 0.000 0.742 238 E HN 0.220 nan 8.360 nan 0.000 0.466 239 A N 0.972 123.929 122.820 0.229 0.000 1.940 239 A HA -0.158 4.165 4.320 0.004 0.000 0.219 239 A C 2.365 180.072 177.584 0.206 0.000 1.176 239 A CA 1.169 53.372 52.037 0.276 0.000 0.631 239 A CB -0.628 18.520 19.000 0.247 0.000 0.814 239 A HN 0.212 nan 8.150 nan 0.000 0.446 240 L N -1.688 119.652 121.223 0.194 0.000 2.072 240 L HA -0.162 4.181 4.340 0.004 0.000 0.205 240 L C 2.521 179.573 176.870 0.304 0.000 1.079 240 L CA 1.465 56.438 54.840 0.221 0.000 0.752 240 L CB -0.866 41.394 42.059 0.334 0.000 0.906 240 L HN 0.558 nan 8.230 nan 0.000 0.436 241 H N 0.198 119.388 119.070 0.201 0.000 2.352 241 H HA -0.182 4.377 4.556 0.004 0.000 0.299 241 H C 2.223 177.518 175.328 -0.056 0.000 1.097 241 H CA 1.441 57.443 56.048 -0.078 0.000 1.311 241 H CB -0.055 29.656 29.762 -0.086 0.000 1.377 241 H HN 0.301 nan 8.280 nan 0.000 0.504 242 L N -0.926 120.438 121.223 0.236 0.000 2.313 242 L HA 0.046 4.388 4.340 0.004 0.000 0.214 242 L C 2.020 178.978 176.870 0.146 0.000 1.119 242 L CA 1.299 56.254 54.840 0.193 0.000 0.809 242 L CB -0.672 41.530 42.059 0.238 0.000 0.933 242 L HN -0.051 nan 8.230 nan 0.000 0.449 243 T N 0.547 115.186 114.554 0.142 0.000 2.777 243 T HA -0.021 4.331 4.350 0.004 0.000 0.266 243 T C 1.862 176.657 174.700 0.158 0.000 1.040 243 T CA 1.438 63.622 62.100 0.140 0.000 1.141 243 T CB -0.762 68.152 68.868 0.075 0.000 0.868 243 T HN 0.623 nan 8.240 nan 0.000 0.444 244 G N 1.663 110.517 108.800 0.090 0.000 2.421 244 G HA2 -0.243 3.720 3.960 0.004 0.000 0.216 244 G HA3 -0.243 3.720 3.960 0.004 0.000 0.216 244 G C 1.865 176.915 174.900 0.251 0.000 1.171 244 G CA 1.707 46.896 45.100 0.148 0.000 0.775 244 G HN 0.606 nan 8.290 nan 0.000 0.543 245 T N -1.427 113.214 114.554 0.144 0.000 2.904 245 T HA -0.037 4.315 4.350 0.004 0.000 0.267 245 T C 2.231 177.021 174.700 0.149 0.000 1.059 245 T CA 1.437 63.642 62.100 0.174 0.000 1.137 245 T CB -0.278 68.678 68.868 0.147 0.000 0.879 245 T HN 0.381 nan 8.240 nan 0.000 0.467 246 Q N 0.045 119.912 119.800 0.112 0.000 2.084 246 Q HA -0.143 4.200 4.340 0.004 0.000 0.202 246 Q C 2.452 178.422 176.000 -0.051 0.000 0.978 246 Q CA 1.592 57.410 55.803 0.026 0.000 0.844 246 Q CB -0.256 28.471 28.738 -0.018 0.000 0.898 246 Q HN 0.717 nan 8.270 nan 0.000 0.426 247 H N -0.219 118.865 119.070 0.023 0.000 2.357 247 H HA -0.033 4.525 4.556 0.004 0.000 0.301 247 H C 2.145 177.514 175.328 0.069 0.000 1.082 247 H CA 1.193 57.224 56.048 -0.028 0.000 1.342 247 H CB 0.010 29.653 29.762 -0.200 0.000 1.389 247 H HN 0.289 nan 8.280 nan 0.000 0.511 248 M N 0.285 120.084 119.600 0.332 0.000 2.065 248 M HA -0.194 4.288 4.480 0.004 0.000 0.259 248 M C 2.497 178.938 176.300 0.235 0.000 1.069 248 M CA 1.542 57.062 55.300 0.365 0.000 1.110 248 M CB -0.307 32.545 32.600 0.421 0.000 1.328 248 M HN 0.133 nan 8.290 nan 0.000 0.405 249 L N -0.313 121.012 121.223 0.171 0.000 2.017 249 L HA -0.231 4.112 4.340 0.004 0.000 0.208 249 L C 1.975 178.927 176.870 0.137 0.000 1.073 249 L CA 1.568 56.500 54.840 0.153 0.000 0.745 249 L CB -0.781 41.321 42.059 0.072 0.000 0.894 249 L HN 0.415 nan 8.230 nan 0.000 0.432 250 N N -0.307 118.419 118.700 0.043 0.000 2.188 250 N HA -0.127 4.615 4.740 0.004 0.000 0.184 250 N C 1.952 177.469 175.510 0.012 0.000 1.018 250 N CA 0.660 53.709 53.050 -0.002 0.000 0.858 250 N CB -0.032 38.390 38.487 -0.108 0.000 0.989 250 N HN 0.238 nan 8.380 nan 0.000 0.426 251 L N 0.903 122.128 121.223 0.004 0.000 2.046 251 L HA -0.153 4.190 4.340 0.004 0.000 0.208 251 L C 2.142 179.048 176.870 0.060 0.000 1.077 251 L CA 0.914 55.744 54.840 -0.017 0.000 0.747 251 L CB -0.381 41.568 42.059 -0.183 0.000 0.896 251 L HN 0.222 nan 8.230 nan 0.000 0.432 252 L N -0.573 120.724 121.223 0.123 0.000 2.046 252 L HA -0.218 4.124 4.340 0.004 0.000 0.208 252 L C 2.774 179.705 176.870 0.102 0.000 1.077 252 L CA 1.103 56.039 54.840 0.160 0.000 0.747 252 L CB -0.433 41.782 42.059 0.260 0.000 0.896 252 L HN 0.222 nan 8.230 nan 0.000 0.432 253 R N 0.512 121.074 120.500 0.104 0.000 2.120 253 R HA -0.151 4.191 4.340 0.004 0.000 0.234 253 R C 2.474 178.796 176.300 0.036 0.000 1.123 253 R CA 1.494 57.629 56.100 0.058 0.000 0.975 253 R CB -0.294 30.047 30.300 0.069 0.000 0.866 253 R HN 0.437 nan 8.270 nan 0.000 0.446 254 S N -1.259 114.468 115.700 0.044 0.000 2.474 254 S HA 0.046 4.518 4.470 0.004 0.000 0.235 254 S C 1.562 176.189 174.600 0.046 0.000 0.997 254 S CA 0.783 59.007 58.200 0.040 0.000 0.949 254 S CB -0.206 63.022 63.200 0.046 0.000 0.766 254 S HN 0.628 nan 8.310 nan 0.000 0.517 255 G N 0.439 109.271 108.800 0.054 0.000 2.179 255 G HA2 -0.218 3.745 3.960 0.004 0.000 0.260 255 G HA3 -0.218 3.745 3.960 0.004 0.000 0.260 255 G C 0.833 175.781 174.900 0.080 0.000 0.977 255 G CA 0.174 45.306 45.100 0.054 0.000 0.641 255 G HN 1.357 nan 8.290 nan 0.000 0.533 256 A N -0.773 122.111 122.820 0.107 0.000 2.169 256 A HA 0.487 4.809 4.320 0.004 0.000 0.212 256 A C 1.251 178.955 177.584 0.199 0.000 1.153 256 A CA 1.892 54.014 52.037 0.142 0.000 0.756 256 A CB -0.023 19.077 19.000 0.168 0.000 0.813 256 A HN 0.580 nan 8.150 nan 0.000 0.471 257 D N -0.720 119.804 120.400 0.205 0.000 2.540 257 D HA 0.178 4.820 4.640 0.004 0.000 0.229 257 D C -0.255 176.149 176.300 0.173 0.000 1.258 257 D CA -0.420 53.730 54.000 0.249 0.000 1.158 257 D CB 0.301 41.275 40.800 0.290 0.000 1.178 257 D HN -0.003 nan 8.370 nan 0.000 0.541 258 D N -0.511 119.998 120.400 0.182 0.000 2.451 258 D HA 0.029 4.671 4.640 0.004 0.000 0.254 258 D C -1.757 174.597 176.300 0.090 0.000 1.204 258 D CA -1.160 52.924 54.000 0.140 0.000 0.896 258 D CB 1.286 42.191 40.800 0.175 0.000 1.136 258 D HN -0.005 nan 8.370 nan 0.000 0.499 259 P HA -0.142 nan 4.420 nan 0.000 0.218 259 P C 1.086 178.389 177.300 0.006 0.000 1.148 259 P CA 0.938 64.059 63.100 0.035 0.000 0.822 259 P CB 0.200 31.916 31.700 0.028 0.000 0.784 260 E N -0.951 119.249 120.200 0.000 0.000 2.153 260 E HA -0.167 4.186 4.350 0.004 0.000 0.194 260 E C 1.799 178.360 176.600 -0.065 0.000 0.988 260 E CA 1.065 57.442 56.400 -0.038 0.000 0.811 260 E CB -0.318 29.353 29.700 -0.050 0.000 0.746 260 E HN 0.005 nan 8.360 nan 0.000 0.466 261 M N 0.117 119.698 119.600 -0.032 0.000 2.229 261 M HA -0.061 4.421 4.480 0.004 0.000 0.264 261 M C 2.331 178.555 176.300 -0.126 0.000 1.063 261 M CA 1.274 56.534 55.300 -0.067 0.000 1.114 261 M CB -0.802 31.834 32.600 0.059 0.000 1.387 261 M HN 0.245 nan 8.290 nan 0.000 0.420 262 A N 0.261 123.047 122.820 -0.056 0.000 1.930 262 A HA -0.154 4.169 4.320 0.004 0.000 0.217 262 A C 2.025 179.550 177.584 -0.098 0.000 1.175 262 A CA 1.470 53.471 52.037 -0.059 0.000 0.627 262 A CB -0.553 18.441 19.000 -0.010 0.000 0.815 262 A HN 0.574 nan 8.150 nan 0.000 0.443 263 E N -0.121 120.025 120.200 -0.090 0.000 2.051 263 E HA -0.152 4.201 4.350 0.004 0.000 0.192 263 E C 1.883 178.400 176.600 -0.138 0.000 0.991 263 E CA 1.256 57.601 56.400 -0.092 0.000 0.799 263 E CB -0.334 29.322 29.700 -0.073 0.000 0.748 263 E HN 0.679 nan 8.360 nan 0.000 0.449 264 I N 1.397 121.850 120.570 -0.195 0.000 2.179 264 I HA -0.277 3.895 4.170 0.004 0.000 0.242 264 I C 2.627 178.499 176.117 -0.407 0.000 1.088 264 I CA 0.970 62.108 61.300 -0.270 0.000 1.357 264 I CB -0.366 37.448 38.000 -0.309 0.000 1.051 264 I HN 0.088 nan 8.210 nan 0.000 0.409 265 A N 0.484 122.960 122.820 -0.573 0.000 1.908 265 A HA -0.291 4.031 4.320 0.004 0.000 0.218 265 A C 2.200 179.682 177.584 -0.170 0.000 1.181 265 A CA 2.276 53.959 52.037 -0.590 0.000 0.627 265 A CB -0.571 18.213 19.000 -0.360 0.000 0.818 265 A HN 0.463 nan 8.150 nan 0.000 0.445 266 E N 0.135 120.258 120.200 -0.128 0.000 2.047 266 E HA -0.195 4.157 4.350 0.004 0.000 0.191 266 E C 1.969 178.538 176.600 -0.052 0.000 0.987 266 E CA 1.704 58.068 56.400 -0.060 0.000 0.799 266 E CB -0.344 29.324 29.700 -0.053 0.000 0.752 266 E HN 0.701 nan 8.360 nan 0.000 0.449 267 E N -0.956 119.200 120.200 -0.074 0.000 2.150 267 E HA -0.124 4.228 4.350 0.004 0.000 0.193 267 E C 0.758 177.340 176.600 -0.031 0.000 0.985 267 E CA 1.307 57.675 56.400 -0.053 0.000 0.814 267 E CB -0.045 29.616 29.700 -0.065 0.000 0.752 267 E HN 0.389 nan 8.360 nan 0.000 0.466 268 C N 1.418 120.701 119.300 -0.029 0.000 2.693 268 C HA 0.236 4.699 4.460 0.004 0.000 0.286 268 C C 1.913 176.959 174.990 0.094 0.000 1.277 268 C CA -0.722 58.317 59.018 0.035 0.000 1.705 268 C CB -0.890 26.877 27.740 0.044 0.000 1.879 268 C HN 0.388 nan 8.230 nan 0.000 0.607 269 K N 1.645 122.085 120.400 0.067 0.000 2.160 269 K HA -0.278 4.044 4.320 0.004 0.000 0.206 269 K C 2.039 178.699 176.600 0.099 0.000 1.047 269 K CA 1.848 58.190 56.287 0.091 0.000 0.930 269 K CB -0.028 32.494 32.500 0.038 0.000 0.720 269 K HN 0.459 nan 8.250 nan 0.000 0.450 270 Q N 0.969 120.803 119.800 0.057 0.000 2.172 270 Q HA -0.116 4.226 4.340 0.004 0.000 0.200 270 Q C 1.446 177.529 176.000 0.139 0.000 0.964 270 Q CA 1.634 57.469 55.803 0.054 0.000 0.855 270 Q CB 0.119 28.857 28.738 0.000 0.000 0.918 270 Q HN 0.286 nan 8.270 nan 0.000 0.444 271 E N -0.811 119.462 120.200 0.122 0.000 2.106 271 E HA -0.119 4.233 4.350 0.004 0.000 0.192 271 E C 2.028 178.726 176.600 0.163 0.000 0.984 271 E CA 1.265 57.744 56.400 0.132 0.000 0.806 271 E CB -0.547 29.219 29.700 0.110 0.000 0.750 271 E HN 0.402 nan 8.360 nan 0.000 0.458 272 C N -0.046 119.369 119.300 0.192 0.000 2.436 272 C HA -0.151 4.311 4.460 0.004 0.000 0.277 272 C C 2.437 177.623 174.990 0.327 0.000 1.241 272 C CA 0.789 59.943 59.018 0.227 0.000 1.721 272 C CB -1.042 26.848 27.740 0.250 0.000 2.043 272 C HN 0.495 nan 8.230 nan 0.000 0.472 273 Y N 2.365 122.748 120.300 0.137 0.000 2.128 273 Y HA -0.234 4.318 4.550 0.004 0.000 0.284 273 Y C 2.159 178.132 175.900 0.122 0.000 1.154 273 Y CA 2.213 60.371 58.100 0.097 0.000 1.149 273 Y CB -0.475 37.993 38.460 0.014 0.000 0.976 273 Y HN 0.345 nan 8.280 nan 0.000 0.505 274 D N 0.220 120.813 120.400 0.322 0.000 2.144 274 D HA -0.158 4.484 4.640 0.004 0.000 0.199 274 D C 2.116 178.486 176.300 0.117 0.000 0.984 274 D CA 1.786 55.908 54.000 0.202 0.000 0.834 274 D CB -0.541 40.364 40.800 0.174 0.000 0.955 274 D HN 0.561 nan 8.370 nan 0.000 0.465 275 L N -2.225 119.068 121.223 0.118 0.000 2.156 275 L HA 0.051 4.394 4.340 0.004 0.000 0.208 275 L C 2.119 178.984 176.870 -0.008 0.000 1.095 275 L CA 1.311 56.183 54.840 0.053 0.000 0.770 275 L CB -1.038 41.020 42.059 -0.003 0.000 0.914 275 L HN -0.200 nan 8.230 nan 0.000 0.439 276 F N 0.108 120.021 119.950 -0.062 0.000 2.163 276 F HA -0.070 4.459 4.527 0.004 0.000 0.297 276 F C 2.418 178.162 175.800 -0.094 0.000 1.094 276 F CA 1.542 59.490 58.000 -0.087 0.000 1.290 276 F CB -0.432 38.476 39.000 -0.153 0.000 1.017 276 F HN -0.135 nan 8.300 nan 0.000 0.483 277 V N -0.098 119.822 119.914 0.010 0.000 2.332 277 V HA -0.345 3.777 4.120 0.004 0.000 0.248 277 V C 2.328 178.459 176.094 0.062 0.000 1.055 277 V CA 2.265 64.538 62.300 -0.045 0.000 1.038 277 V CB -0.698 31.040 31.823 -0.140 0.000 0.651 277 V HN 0.401 nan 8.190 nan 0.000 0.450 278 Q N -0.190 119.644 119.800 0.057 0.000 2.079 278 Q HA -0.160 4.183 4.340 0.004 0.000 0.200 278 Q C 2.222 178.256 176.000 0.058 0.000 0.974 278 Q CA 1.743 57.581 55.803 0.059 0.000 0.840 278 Q CB -0.260 28.509 28.738 0.052 0.000 0.898 278 Q HN 0.618 nan 8.270 nan 0.000 0.430 279 A N 0.754 123.600 122.820 0.044 0.000 1.933 279 A HA -0.082 4.241 4.320 0.004 0.000 0.218 279 A C 2.274 179.897 177.584 0.066 0.000 1.175 279 A CA 1.547 53.602 52.037 0.030 0.000 0.628 279 A CB -0.910 18.074 19.000 -0.028 0.000 0.814 279 A HN 0.558 nan 8.150 nan 0.000 0.444 280 A N -0.863 122.029 122.820 0.121 0.000 1.902 280 A HA -0.188 4.134 4.320 0.004 0.000 0.217 280 A C 2.152 179.813 177.584 0.129 0.000 1.181 280 A CA 2.087 54.217 52.037 0.154 0.000 0.623 280 A CB -0.502 18.686 19.000 0.313 0.000 0.818 280 A HN 0.532 nan 8.150 nan 0.000 0.443 281 Q N -0.145 119.738 119.800 0.138 0.000 2.124 281 Q HA -0.181 4.162 4.340 0.004 0.000 0.202 281 Q C 2.082 178.133 176.000 0.084 0.000 0.977 281 Q CA 2.164 58.037 55.803 0.115 0.000 0.850 281 Q CB -0.414 28.389 28.738 0.107 0.000 0.901 281 Q HN 0.755 nan 8.270 nan 0.000 0.429 282 Q N -0.507 119.332 119.800 0.064 0.000 2.084 282 Q HA -0.157 4.186 4.340 0.004 0.000 0.202 282 Q C 1.898 177.925 176.000 0.044 0.000 0.978 282 Q CA 1.328 57.157 55.803 0.043 0.000 0.844 282 Q CB 0.032 28.778 28.738 0.013 0.000 0.898 282 Q HN 0.401 nan 8.270 nan 0.000 0.426 283 E N 0.854 121.074 120.200 0.033 0.000 2.106 283 E HA -0.149 4.204 4.350 0.004 0.000 0.192 283 E C 1.767 178.444 176.600 0.128 0.000 0.984 283 E CA 1.019 57.436 56.400 0.028 0.000 0.806 283 E CB 0.013 29.730 29.700 0.028 0.000 0.750 283 E HN 0.337 nan 8.360 nan 0.000 0.458 284 K N 0.688 121.155 120.400 0.112 0.000 2.025 284 K HA -0.118 4.205 4.320 0.004 0.000 0.207 284 K C 1.755 178.440 176.600 0.142 0.000 1.049 284 K CA 1.230 57.592 56.287 0.125 0.000 0.933 284 K CB -0.048 32.504 32.500 0.087 0.000 0.714 284 K HN -0.012 nan 8.250 nan 0.000 0.438 285 D N 0.337 120.812 120.400 0.126 0.000 2.221 285 D HA -0.213 4.429 4.640 0.004 0.000 0.204 285 D C 1.345 177.735 176.300 0.149 0.000 0.982 285 D CA 0.616 54.685 54.000 0.116 0.000 0.857 285 D CB -0.248 40.606 40.800 0.091 0.000 0.934 285 D HN 0.409 nan 8.370 nan 0.000 0.475 286 W N 1.861 123.141 121.300 -0.034 0.000 2.392 286 W HA -0.173 4.490 4.660 0.004 0.000 0.279 286 W C 1.846 178.356 176.519 -0.015 0.000 1.225 286 W CA 1.366 58.673 57.345 -0.064 0.000 1.233 286 W CB -0.032 29.316 29.460 -0.185 0.000 1.122 286 W HN -0.028 nan 8.180 nan 0.000 0.561 287 A N 1.315 124.138 122.820 0.004 0.000 1.917 287 A HA -0.284 4.038 4.320 0.004 0.000 0.219 287 A C 1.661 179.214 177.584 -0.052 0.000 1.182 287 A CA 2.220 54.242 52.037 -0.024 0.000 0.633 287 A CB -1.088 18.079 19.000 0.278 0.000 0.819 287 A HN 0.293 nan 8.150 nan 0.000 0.448 288 D N -1.706 118.694 120.400 -0.001 0.000 2.149 288 D HA -0.188 4.455 4.640 0.004 0.000 0.198 288 D C 1.663 177.925 176.300 -0.063 0.000 0.990 288 D CA 1.787 55.794 54.000 0.012 0.000 0.839 288 D CB -0.418 40.403 40.800 0.035 0.000 0.948 288 D HN 0.672 nan 8.370 nan 0.000 0.460 289 Y N 0.952 121.055 120.300 -0.329 0.000 2.243 289 Y HA -0.058 4.494 4.550 0.004 0.000 0.293 289 Y C 2.166 177.773 175.900 -0.488 0.000 1.124 289 Y CA 0.574 58.436 58.100 -0.397 0.000 1.159 289 Y CB -0.423 37.714 38.460 -0.540 0.000 1.008 289 Y HN -0.132 nan 8.280 nan 0.000 0.527 290 L N -0.476 120.162 121.223 -0.975 0.000 2.042 290 L HA -0.191 4.151 4.340 0.004 0.000 0.210 290 L C 1.033 177.436 176.870 -0.777 0.000 1.076 290 L CA 1.941 56.099 54.840 -1.138 0.000 0.749 290 L CB -0.803 40.365 42.059 -1.486 0.000 0.893 290 L HN 0.199 nan 8.230 nan 0.000 0.432 291 F N -1.250 118.595 119.950 -0.174 0.000 2.668 291 F HA 0.284 4.813 4.527 0.004 0.000 0.297 291 F C 1.951 177.686 175.800 -0.108 0.000 1.124 291 F CA -0.338 57.618 58.000 -0.074 0.000 1.353 291 F CB -0.616 38.355 39.000 -0.047 0.000 0.992 291 F HN -0.069 nan 8.300 nan 0.000 0.524 292 R N 0.984 121.426 120.500 -0.096 0.000 2.103 292 R HA -0.152 4.191 4.340 0.004 0.000 0.242 292 R C 0.511 176.725 176.300 -0.142 0.000 1.142 292 R CA 1.706 57.714 56.100 -0.154 0.000 0.960 292 R CB -0.279 29.830 30.300 -0.318 0.000 0.858 292 R HN 0.224 nan 8.270 nan 0.000 0.439 293 D N -0.831 119.465 120.400 -0.172 0.000 2.342 293 D HA 0.235 4.877 4.640 0.004 0.000 0.221 293 D C 0.332 176.595 176.300 -0.062 0.000 1.101 293 D CA 0.664 54.589 54.000 -0.125 0.000 0.837 293 D CB 0.624 41.329 40.800 -0.158 0.000 0.938 293 D HN 0.408 nan 8.370 nan 0.000 0.508 294 G N 0.155 108.954 108.800 -0.003 0.000 2.402 294 G HA2 0.154 4.116 3.960 0.004 0.000 0.666 294 G HA3 0.154 4.116 3.960 0.004 0.000 0.666 294 G C -0.239 174.769 174.900 0.180 0.000 1.402 294 G CA -0.348 44.708 45.100 -0.073 0.000 0.920 294 G HN 0.145 nan 8.290 nan 0.000 0.651 295 S N -0.122 115.623 115.700 0.074 0.000 2.713 295 S HA 0.930 5.402 4.470 0.004 0.000 0.296 295 S C 0.253 174.941 174.600 0.146 0.000 1.114 295 S CA -0.671 57.584 58.200 0.092 0.000 0.997 295 S CB 1.625 64.632 63.200 -0.320 0.000 1.249 295 S HN 0.914 nan 8.310 nan 0.000 0.534 296 M N 0.493 120.111 119.600 0.030 0.000 2.658 296 M HA 0.472 4.954 4.480 0.004 0.000 0.295 296 M C -0.994 175.268 176.300 -0.063 0.000 1.248 296 M CA -0.946 54.367 55.300 0.021 0.000 0.843 296 M CB 1.656 34.227 32.600 -0.048 0.000 1.749 296 M HN 0.453 nan 8.290 nan 0.000 0.464 297 I N 2.107 122.636 120.570 -0.069 0.000 2.741 297 I HA 0.051 4.223 4.170 0.004 0.000 0.288 297 I C 1.367 177.421 176.117 -0.105 0.000 1.192 297 I CA 1.297 62.547 61.300 -0.083 0.000 1.426 297 I CB -0.505 37.447 38.000 -0.081 0.000 1.367 297 I HN 1.063 nan 8.210 nan 0.000 0.563 298 G N 5.278 114.034 108.800 -0.073 0.000 2.184 298 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 298 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 298 G C -0.104 174.813 174.900 0.028 0.000 0.975 298 G CA 0.237 45.321 45.100 -0.028 0.000 0.642 298 G HN 0.549 nan 8.290 nan 0.000 0.536 299 L N 1.199 122.399 121.223 -0.039 0.000 2.555 299 L HA 0.696 5.039 4.340 0.004 0.000 0.264 299 L C -0.691 175.999 176.870 -0.301 0.000 0.972 299 L CA -0.270 54.566 54.840 -0.007 0.000 0.876 299 L CB 1.331 43.445 42.059 0.092 0.000 1.216 299 L HN 0.561 nan 8.230 nan 0.000 0.415 300 N N 1.834 120.234 118.700 -0.499 0.000 3.106 300 N HA 0.328 5.070 4.740 0.004 0.000 0.253 300 N C 0.106 175.195 175.510 -0.702 0.000 1.506 300 N CA -0.617 51.752 53.050 -1.135 0.000 0.876 300 N CB 0.708 38.853 38.487 -0.570 0.000 1.452 300 N HN 0.253 nan 8.380 nan 0.000 0.542 301 K N -0.588 119.503 120.400 -0.514 0.000 2.103 301 K HA -0.151 4.171 4.320 0.004 0.000 0.207 301 K C 0.325 176.937 176.600 0.019 0.000 1.048 301 K CA 1.988 58.285 56.287 0.017 0.000 0.930 301 K CB -0.360 32.195 32.500 0.090 0.000 0.716 301 K HN 0.537 nan 8.250 nan 0.000 0.444 302 D N 0.248 120.621 120.400 -0.046 0.000 2.117 302 D HA -0.101 4.542 4.640 0.004 0.000 0.198 302 D C 1.740 178.051 176.300 0.018 0.000 0.982 302 D CA 1.196 55.191 54.000 -0.009 0.000 0.828 302 D CB 0.074 40.859 40.800 -0.025 0.000 0.967 302 D HN 0.222 nan 8.370 nan 0.000 0.464 303 I N 0.021 120.597 120.570 0.010 0.000 2.315 303 I HA -0.194 3.978 4.170 0.004 0.000 0.248 303 I C 2.087 178.278 176.117 0.122 0.000 1.117 303 I CA 0.383 61.717 61.300 0.057 0.000 1.404 303 I CB -0.056 37.978 38.000 0.057 0.000 1.071 303 I HN 0.088 nan 8.210 nan 0.000 0.419 304 L N 0.431 121.747 121.223 0.155 0.000 2.046 304 L HA -0.212 4.131 4.340 0.004 0.000 0.208 304 L C 2.502 179.487 176.870 0.192 0.000 1.077 304 L CA 1.877 56.864 54.840 0.245 0.000 0.747 304 L CB -0.693 41.576 42.059 0.350 0.000 0.896 304 L HN 0.283 nan 8.230 nan 0.000 0.432 305 C N -0.591 118.782 119.300 0.121 0.000 2.429 305 C HA -0.163 4.299 4.460 0.004 0.000 0.277 305 C C 2.685 177.669 174.990 -0.010 0.000 1.262 305 C CA 0.914 59.958 59.018 0.043 0.000 1.733 305 C CB -0.970 26.789 27.740 0.031 0.000 2.010 305 C HN 0.616 nan 8.230 nan 0.000 0.483 306 Q N -0.926 118.893 119.800 0.031 0.000 2.084 306 Q HA -0.226 4.116 4.340 0.004 0.000 0.202 306 Q C 2.045 178.087 176.000 0.071 0.000 0.978 306 Q CA 1.804 57.619 55.803 0.020 0.000 0.844 306 Q CB -0.349 28.412 28.738 0.039 0.000 0.898 306 Q HN 0.828 nan 8.270 nan 0.000 0.426 307 Y N 0.707 121.012 120.300 0.009 0.000 2.242 307 Y HA -0.180 4.372 4.550 0.004 0.000 0.291 307 Y C 2.036 177.988 175.900 0.086 0.000 1.137 307 Y CA 0.766 58.904 58.100 0.064 0.000 1.181 307 Y CB -0.198 38.296 38.460 0.056 0.000 0.989 307 Y HN -0.163 nan 8.280 nan 0.000 0.527 308 V N 0.760 120.658 119.914 -0.026 0.000 2.287 308 V HA -0.326 3.796 4.120 0.004 0.000 0.248 308 V C 2.220 178.146 176.094 -0.280 0.000 1.053 308 V CA 2.422 64.638 62.300 -0.141 0.000 1.027 308 V CB -0.540 31.242 31.823 -0.067 0.000 0.646 308 V HN 0.444 nan 8.190 nan 0.000 0.447 309 E N -1.059 118.897 120.200 -0.407 0.000 2.072 309 E HA -0.252 4.101 4.350 0.004 0.000 0.191 309 E C 2.128 178.615 176.600 -0.189 0.000 0.985 309 E CA 1.670 57.673 56.400 -0.661 0.000 0.801 309 E CB -0.287 28.973 29.700 -0.733 0.000 0.750 309 E HN 0.751 nan 8.360 nan 0.000 0.452 310 Y N 1.408 121.574 120.300 -0.223 0.000 2.097 310 Y HA -0.253 4.300 4.550 0.005 0.000 0.282 310 Y C 2.242 178.025 175.900 -0.194 0.000 1.152 310 Y CA 1.489 59.496 58.100 -0.154 0.000 1.136 310 Y CB -0.269 38.118 38.460 -0.122 0.000 0.975 310 Y HN -0.012 nan 8.280 nan 0.000 0.498 311 I N -0.219 120.106 120.570 -0.408 0.000 2.439 311 I HA -0.197 3.975 4.170 0.004 0.000 0.251 311 I C 2.140 178.102 176.117 -0.258 0.000 1.139 311 I CA 1.861 62.884 61.300 -0.462 0.000 1.438 311 I CB -0.762 36.914 38.000 -0.540 0.000 1.085 311 I HN 0.292 nan 8.210 nan 0.000 0.427 312 T N 1.002 115.479 114.554 -0.128 0.000 2.708 312 T HA -0.144 4.208 4.350 0.004 0.000 0.266 312 T C 1.777 176.441 174.700 -0.060 0.000 1.037 312 T CA 1.664 63.777 62.100 0.022 0.000 1.146 312 T CB -0.377 68.635 68.868 0.241 0.000 0.865 312 T HN 0.317 nan 8.240 nan 0.000 0.435 313 N N 1.106 119.785 118.700 -0.034 0.000 2.104 313 N HA 0.007 4.749 4.740 0.004 0.000 0.190 313 N C 1.843 177.242 175.510 -0.185 0.000 1.024 313 N CA 0.931 53.928 53.050 -0.089 0.000 0.853 313 N CB -0.503 37.962 38.487 -0.038 0.000 1.008 313 N HN 0.389 nan 8.380 nan 0.000 0.424 314 I N 0.815 121.227 120.570 -0.264 0.000 2.163 314 I HA -0.256 3.917 4.170 0.004 0.000 0.243 314 I C 2.113 178.109 176.117 -0.203 0.000 1.085 314 I CA 1.039 62.182 61.300 -0.262 0.000 1.347 314 I CB -0.100 37.682 38.000 -0.362 0.000 1.044 314 I HN 0.084 nan 8.210 nan 0.000 0.408 315 R N 0.429 120.817 120.500 -0.187 0.000 2.092 315 R HA -0.074 4.269 4.340 0.004 0.000 0.231 315 R C 2.118 178.269 176.300 -0.248 0.000 1.119 315 R CA 1.385 57.408 56.100 -0.129 0.000 0.970 315 R CB -0.750 29.560 30.300 0.017 0.000 0.864 315 R HN 0.436 nan 8.270 nan 0.000 0.440 316 M N 0.422 119.765 119.600 -0.430 0.000 2.132 316 M HA -0.143 4.339 4.480 0.004 0.000 0.263 316 M C 2.414 178.526 176.300 -0.312 0.000 1.065 316 M CA 1.506 56.441 55.300 -0.608 0.000 1.122 316 M CB -0.327 31.872 32.600 -0.668 0.000 1.365 316 M HN 0.130 nan 8.290 nan 0.000 0.411 317 Q N 0.536 120.207 119.800 -0.215 0.000 2.170 317 Q HA -0.151 4.191 4.340 0.004 0.000 0.203 317 Q C 1.940 177.871 176.000 -0.116 0.000 0.976 317 Q CA 1.658 57.378 55.803 -0.138 0.000 0.858 317 Q CB -0.049 28.621 28.738 -0.114 0.000 0.907 317 Q HN 0.542 nan 8.270 nan 0.000 0.433 318 A N 0.058 122.804 122.820 -0.123 0.000 2.067 318 A HA -0.061 4.262 4.320 0.004 0.000 0.219 318 A C 1.634 179.168 177.584 -0.084 0.000 1.158 318 A CA 1.303 53.283 52.037 -0.095 0.000 0.661 318 A CB -0.070 18.880 19.000 -0.084 0.000 0.801 318 A HN 0.390 nan 8.150 nan 0.000 0.452 319 V N -4.940 114.922 119.914 -0.087 0.000 3.085 319 V HA 0.614 4.736 4.120 0.004 0.000 0.345 319 V C 1.014 177.087 176.094 -0.035 0.000 1.397 319 V CA 0.317 62.589 62.300 -0.045 0.000 1.165 319 V CB -0.727 31.098 31.823 0.003 0.000 1.153 319 V HN 1.301 nan 8.190 nan 0.000 0.495 320 G N 0.801 109.567 108.800 -0.057 0.000 2.141 320 G HA2 -0.215 3.747 3.960 0.004 0.000 0.242 320 G HA3 -0.215 3.747 3.960 0.004 0.000 0.242 320 G C -0.153 174.727 174.900 -0.033 0.000 0.982 320 G CA 0.354 45.433 45.100 -0.036 0.000 0.662 320 G HN 0.569 nan 8.290 nan 0.000 0.527 321 L N 0.724 121.907 121.223 -0.066 0.000 2.379 321 L HA 0.469 4.811 4.340 0.004 0.000 0.269 321 L C 0.440 177.299 176.870 -0.017 0.000 1.084 321 L CA -1.176 53.646 54.840 -0.030 0.000 0.802 321 L CB 0.658 42.665 42.059 -0.087 0.000 1.175 321 L HN -0.009 nan 8.230 nan 0.000 0.448 322 D N 1.660 122.097 120.400 0.061 0.000 2.378 322 D HA 0.205 4.848 4.640 0.004 0.000 0.238 322 D C -0.234 176.123 176.300 0.094 0.000 1.180 322 D CA 0.141 54.178 54.000 0.062 0.000 0.895 322 D CB 1.001 41.825 40.800 0.039 0.000 1.192 322 D HN 0.214 nan 8.370 nan 0.000 0.438 323 L N 2.768 124.008 121.223 0.028 0.000 2.265 323 L HA 0.202 4.545 4.340 0.004 0.000 0.288 323 L C -1.344 175.496 176.870 -0.050 0.000 1.058 323 L CA -1.530 53.287 54.840 -0.039 0.000 0.809 323 L CB 1.042 43.084 42.059 -0.030 0.000 1.179 323 L HN 0.183 nan 8.230 nan 0.000 0.429 324 P HA 0.045 nan 4.420 nan 0.000 0.224 324 P C -0.259 176.761 177.300 -0.467 0.000 1.157 324 P CA 0.845 63.682 63.100 -0.439 0.000 0.799 324 P CB 0.276 31.375 31.700 -1.002 0.000 0.809 325 F N -0.587 119.358 119.950 -0.007 0.000 2.483 325 F HA 0.378 4.907 4.527 0.004 0.000 0.329 325 F C 1.050 176.859 175.800 0.014 0.000 1.064 325 F CA -1.437 56.566 58.000 0.006 0.000 0.986 325 F CB 0.236 39.233 39.000 -0.005 0.000 1.218 325 F HN -0.293 nan 8.300 nan 0.000 0.484 326 Q N 1.020 120.970 119.800 0.249 0.000 2.315 326 Q HA 0.081 4.423 4.340 0.004 0.000 0.289 326 Q C -0.457 175.625 176.000 0.136 0.000 1.044 326 Q CA 0.109 55.998 55.803 0.144 0.000 0.920 326 Q CB 0.637 29.446 28.738 0.118 0.000 1.214 326 Q HN 0.743 nan 8.270 nan 0.000 0.392 327 T N 4.943 119.555 114.554 0.097 0.000 2.918 327 T HA 0.361 4.713 4.350 0.004 0.000 0.302 327 T C -0.218 174.543 174.700 0.102 0.000 1.045 327 T CA -0.169 61.986 62.100 0.092 0.000 1.114 327 T CB 0.403 69.310 68.868 0.064 0.000 0.965 327 T HN 0.694 nan 8.240 nan 0.000 0.540 328 R N -0.160 120.422 120.500 0.137 0.000 2.716 328 R HA 0.633 4.975 4.340 0.004 0.000 0.271 328 R C -1.146 175.262 176.300 0.179 0.000 1.028 328 R CA -0.970 55.207 56.100 0.129 0.000 0.883 328 R CB 0.877 31.243 30.300 0.110 0.000 1.250 328 R HN 0.456 nan 8.270 nan 0.000 0.465 329 S N 0.754 116.505 115.700 0.085 0.000 2.632 329 S HA 0.136 4.608 4.470 0.004 0.000 0.267 329 S C -0.096 174.388 174.600 -0.194 0.000 1.276 329 S CA -0.665 57.556 58.200 0.036 0.000 0.998 329 S CB 0.582 63.782 63.200 0.001 0.000 0.953 329 S HN 0.597 nan 8.310 nan 0.000 0.547 330 N N 2.759 121.163 118.700 -0.493 0.000 2.411 330 N HA 0.050 4.792 4.740 0.004 0.000 0.265 330 N C -1.395 173.847 175.510 -0.448 0.000 1.266 330 N CA -1.554 50.876 53.050 -1.032 0.000 0.889 330 N CB 0.718 38.768 38.487 -0.729 0.000 1.069 330 N HN 0.254 nan 8.380 nan 0.000 0.476 331 P HA -0.006 nan 4.420 nan 0.000 0.229 331 P C 0.248 177.458 177.300 -0.150 0.000 1.160 331 P CA 0.947 63.963 63.100 -0.140 0.000 0.777 331 P CB 0.006 31.682 31.700 -0.040 0.000 0.814 332 I N -3.855 116.523 120.570 -0.321 0.000 2.925 332 I HA 0.388 4.560 4.170 0.004 0.000 0.296 332 I C -2.039 173.636 176.117 -0.738 0.000 1.413 332 I CA -2.677 58.235 61.300 -0.645 0.000 0.932 332 I CB 1.507 38.893 38.000 -1.022 0.000 1.873 332 I HN -0.338 nan 8.210 nan 0.000 0.619 333 P HA -0.169 nan 4.420 nan 0.000 0.223 333 P C 1.406 178.672 177.300 -0.056 0.000 1.144 333 P CA 1.431 64.434 63.100 -0.161 0.000 0.783 333 P CB -0.203 31.469 31.700 -0.047 0.000 0.771 334 W N -0.377 120.952 121.300 0.049 0.000 2.468 334 W HA -0.006 4.657 4.660 0.005 0.000 0.262 334 W C 1.626 178.255 176.519 0.184 0.000 1.241 334 W CA -0.185 57.217 57.345 0.096 0.000 1.232 334 W CB -1.647 27.886 29.460 0.121 0.000 1.124 334 W HN -0.080 nan 8.180 nan 0.000 0.597 335 I N 2.252 122.739 120.570 -0.138 0.000 2.614 335 I HA -0.273 3.899 4.170 0.004 0.000 0.258 335 I C 1.734 177.940 176.117 0.150 0.000 1.189 335 I CA 1.137 62.465 61.300 0.045 0.000 1.462 335 I CB -0.235 37.581 38.000 -0.306 0.000 1.092 335 I HN -0.134 nan 8.210 nan 0.000 0.442 336 N N 0.463 119.201 118.700 0.062 0.000 2.364 336 N HA -0.137 4.606 4.740 0.004 0.000 0.183 336 N C 1.617 177.093 175.510 -0.057 0.000 1.022 336 N CA 1.498 54.569 53.050 0.034 0.000 0.883 336 N CB -0.492 38.010 38.487 0.026 0.000 0.965 336 N HN 0.332 nan 8.380 nan 0.000 0.438 337 T N -0.416 114.063 114.554 -0.125 0.000 2.788 337 T HA -0.121 4.232 4.350 0.004 0.000 0.268 337 T C 1.287 175.579 174.700 -0.679 0.000 1.044 337 T CA 1.077 62.918 62.100 -0.432 0.000 1.139 337 T CB -0.233 68.250 68.868 -0.642 0.000 0.867 337 T HN 0.449 nan 8.240 nan 0.000 0.454 338 W N -0.030 121.094 121.300 -0.292 0.000 2.863 338 W HA 0.368 5.030 4.660 0.004 0.000 0.258 338 W C 1.316 177.531 176.519 -0.505 0.000 1.298 338 W CA -0.438 56.519 57.345 -0.647 0.000 1.451 338 W CB -0.167 28.376 29.460 -1.528 0.000 1.107 338 W HN 0.102 nan 8.180 nan 0.000 0.641 339 L N -0.228 120.945 121.223 -0.083 0.000 2.567 339 L HA 0.141 4.484 4.340 0.004 0.000 0.225 339 L C 1.160 178.025 176.870 -0.008 0.000 1.119 339 L CA -0.244 54.612 54.840 0.026 0.000 0.871 339 L CB -1.117 41.057 42.059 0.191 0.000 1.036 339 L HN -0.281 nan 8.230 nan 0.000 0.459 340 V N 0.000 119.871 119.914 -0.072 0.000 2.409 340 V HA 0.000 4.122 4.120 0.004 0.000 0.244 340 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 340 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556