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 2av8_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV 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 0.000 177.439 177.584 -0.241 0.000 1.274 1 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 1 A CB 0.000 18.901 19.000 -0.165 0.000 0.831 2 Y N 0.719 120.751 120.300 -0.448 0.000 2.335 2 Y HA 0.709 5.259 4.550 0.001 0.000 0.323 2 Y C 0.214 175.969 175.900 -0.242 0.000 1.224 2 Y CA 0.500 58.294 58.100 -0.510 0.000 1.241 2 Y CB 1.347 39.376 38.460 -0.719 0.000 1.235 2 Y HN 0.216 nan 8.280 nan 0.000 0.492 3 T N 2.831 116.685 114.554 -1.167 0.000 2.952 3 T HA 0.212 4.563 4.350 0.001 0.000 0.305 3 T C 0.512 174.679 174.700 -0.888 0.000 1.064 3 T CA -0.000 61.661 62.100 -0.731 0.000 1.008 3 T CB 0.866 69.516 68.868 -0.365 0.000 1.078 3 T HN 0.827 nan 8.240 nan 0.000 0.459 4 T N 1.586 115.914 114.554 -0.377 0.000 3.072 4 T HA 0.180 4.530 4.350 0.001 0.000 0.266 4 T C 0.238 174.942 174.700 0.006 0.000 1.127 4 T CA 0.467 62.500 62.100 -0.110 0.000 1.107 4 T CB -0.272 68.632 68.868 0.059 0.000 0.910 4 T HN 0.451 nan 8.240 nan 0.000 0.513 5 F N 2.762 122.598 119.950 -0.189 0.000 3.228 5 F HA 0.377 4.904 4.527 0.001 0.000 0.385 5 F C -0.262 175.455 175.800 -0.139 0.000 1.247 5 F CA -1.358 56.563 58.000 -0.132 0.000 1.211 5 F CB 1.037 39.986 39.000 -0.085 0.000 1.719 5 F HN 0.132 nan 8.300 nan 0.000 0.630 6 S N 3.520 118.943 115.700 -0.462 0.000 2.516 6 S HA 0.107 4.577 4.470 0.001 0.000 0.282 6 S C 0.780 175.209 174.600 -0.285 0.000 1.286 6 S CA -0.401 57.610 58.200 -0.315 0.000 1.066 6 S CB 1.382 64.408 63.200 -0.291 0.000 0.884 6 S HN 0.837 nan 8.310 nan 0.000 0.491 7 Q N 1.688 121.437 119.800 -0.084 0.000 2.245 7 Q HA -0.015 4.326 4.340 0.001 0.000 0.201 7 Q C 0.809 176.794 176.000 -0.026 0.000 0.955 7 Q CA 1.020 56.836 55.803 0.020 0.000 0.870 7 Q CB -0.229 28.535 28.738 0.043 0.000 0.945 7 Q HN 0.965 nan 8.270 nan 0.000 0.461 8 T N -0.534 113.982 114.554 -0.063 0.000 2.814 8 T HA 0.202 4.553 4.350 0.001 0.000 0.297 8 T C -0.212 174.449 174.700 -0.064 0.000 0.956 8 T CA -0.746 61.325 62.100 -0.048 0.000 1.123 8 T CB 1.328 70.171 68.868 -0.042 0.000 0.902 8 T HN -0.017 nan 8.240 nan 0.000 0.528 9 K N 3.772 124.149 120.400 -0.039 0.000 2.412 9 K HA 0.133 4.454 4.320 0.001 0.000 0.281 9 K C 0.141 176.715 176.600 -0.044 0.000 1.027 9 K CA -0.261 56.001 56.287 -0.041 0.000 0.989 9 K CB 0.124 32.613 32.500 -0.018 0.000 0.935 9 K HN 0.992 nan 8.250 nan 0.000 0.475 10 N N 1.154 119.821 118.700 -0.055 0.000 2.416 10 N HA 0.123 4.864 4.740 0.001 0.000 0.276 10 N C -1.764 173.720 175.510 -0.045 0.000 1.261 10 N CA -1.098 51.925 53.050 -0.045 0.000 0.790 10 N CB 1.429 39.887 38.487 -0.049 0.000 1.554 10 N HN 0.295 nan 8.380 nan 0.000 0.481 11 D N 0.615 120.994 120.400 -0.034 0.000 2.411 11 D HA 0.102 4.743 4.640 0.001 0.000 0.225 11 D C 0.610 176.884 176.300 -0.043 0.000 1.156 11 D CA -0.044 53.934 54.000 -0.036 0.000 0.874 11 D CB 1.052 41.836 40.800 -0.026 0.000 1.034 11 D HN 0.503 nan 8.370 nan 0.000 0.502 12 Q N 2.419 122.185 119.800 -0.057 0.000 2.297 12 Q HA -0.095 4.246 4.340 0.001 0.000 0.208 12 Q C 1.696 177.654 176.000 -0.070 0.000 0.981 12 Q CA 0.824 56.587 55.803 -0.067 0.000 0.876 12 Q CB 0.255 28.941 28.738 -0.086 0.000 0.921 12 Q HN 0.629 nan 8.270 nan 0.000 0.446 13 L N 0.299 121.481 121.223 -0.068 0.000 2.291 13 L HA -0.110 4.231 4.340 0.001 0.000 0.214 13 L C 1.098 177.920 176.870 -0.080 0.000 1.120 13 L CA 0.987 55.777 54.840 -0.084 0.000 0.799 13 L CB 0.039 42.056 42.059 -0.070 0.000 0.925 13 L HN 0.089 nan 8.230 nan 0.000 0.446 14 K N 0.026 120.397 120.400 -0.048 0.000 2.832 14 K HA 0.183 4.504 4.320 0.001 0.000 0.211 14 K C -0.342 176.255 176.600 -0.006 0.000 1.112 14 K CA -0.116 56.155 56.287 -0.026 0.000 1.108 14 K CB 0.608 33.100 32.500 -0.012 0.000 0.899 14 K HN -0.026 nan 8.250 nan 0.000 0.464 15 E N 1.879 122.070 120.200 -0.014 0.000 2.221 15 E HA 0.301 4.651 4.350 0.001 0.000 0.268 15 E C -2.633 173.990 176.600 0.038 0.000 0.933 15 E CA -2.502 53.906 56.400 0.014 0.000 0.809 15 E CB 1.462 31.157 29.700 -0.008 0.000 1.190 15 E HN -0.111 nan 8.360 nan 0.000 0.406 16 P HA 0.088 nan 4.420 nan 0.000 0.276 16 P C 0.445 177.797 177.300 0.087 0.000 1.252 16 P CA -0.174 63.011 63.100 0.143 0.000 0.802 16 P CB 0.851 32.674 31.700 0.206 0.000 1.035 17 M N 0.001 119.663 119.600 0.103 0.000 2.108 17 M HA -0.102 4.379 4.480 0.001 0.000 0.261 17 M C 0.239 176.208 176.300 -0.552 0.000 1.066 17 M CA 2.218 57.388 55.300 -0.216 0.000 1.107 17 M CB -0.360 32.111 32.600 -0.215 0.000 1.356 17 M HN 0.293 nan 8.290 nan 0.000 0.406 18 F N -2.681 117.314 119.950 0.076 0.000 2.611 18 F HA 0.364 4.891 4.527 0.001 0.000 0.324 18 F C 0.105 175.912 175.800 0.012 0.000 1.061 18 F CA -1.106 56.816 58.000 -0.130 0.000 0.954 18 F CB 0.818 39.595 39.000 -0.372 0.000 1.301 18 F HN -0.014 nan 8.300 nan 0.000 0.482 19 F N -0.953 119.207 119.950 0.350 0.000 2.973 19 F HA -0.191 4.336 4.527 0.001 0.000 0.299 19 F C 0.995 176.991 175.800 0.327 0.000 0.737 19 F CA 0.421 58.606 58.000 0.309 0.000 1.151 19 F CB -1.921 37.142 39.000 0.104 0.000 1.440 19 F HN 0.595 nan 8.300 nan 0.000 0.367 20 G N -0.793 108.205 108.800 0.330 0.000 2.574 20 G HA2 0.495 4.456 3.960 0.001 0.000 0.248 20 G HA3 0.495 4.456 3.960 0.001 0.000 0.248 20 G C -0.262 174.756 174.900 0.196 0.000 1.422 20 G CA -0.533 44.709 45.100 0.236 0.000 1.051 20 G HN 0.043 nan 8.290 nan 0.000 0.560 21 Q N 1.736 121.596 119.800 0.100 0.000 2.293 21 Q HA 0.200 4.540 4.340 0.001 0.000 0.263 21 Q C -2.051 173.948 176.000 -0.003 0.000 1.002 21 Q CA -1.546 54.279 55.803 0.037 0.000 0.910 21 Q CB 1.265 29.995 28.738 -0.012 0.000 1.185 21 Q HN 0.291 nan 8.270 nan 0.000 0.401 22 P HA -0.108 nan 4.420 nan 0.000 0.264 22 P C -0.122 177.100 177.300 -0.131 0.000 1.179 22 P CA 0.146 63.220 63.100 -0.043 0.000 0.763 22 P CB 0.432 32.045 31.700 -0.144 0.000 0.806 23 V N 3.669 123.522 119.914 -0.101 0.000 2.617 23 V HA -0.126 3.994 4.120 0.001 0.000 0.304 23 V C 1.756 177.691 176.094 -0.264 0.000 1.040 23 V CA 0.576 62.785 62.300 -0.152 0.000 1.149 23 V CB -0.529 31.236 31.823 -0.095 0.000 0.914 23 V HN 0.731 nan 8.190 nan 0.000 0.487 24 N N 4.774 123.245 118.700 -0.383 0.000 2.219 24 N HA 0.044 4.784 4.740 0.001 0.000 0.238 24 N C 0.559 175.848 175.510 -0.367 0.000 1.061 24 N CA 0.368 52.950 53.050 -0.781 0.000 1.162 24 N CB -0.356 37.528 38.487 -1.004 0.000 1.518 24 N HN 0.488 nan 8.380 nan 0.000 0.609 25 V N 0.384 120.191 119.914 -0.178 0.000 2.521 25 V HA 0.567 4.687 4.120 0.001 0.000 0.286 25 V C -0.207 175.862 176.094 -0.043 0.000 1.034 25 V CA -0.785 61.553 62.300 0.063 0.000 1.045 25 V CB -0.261 31.613 31.823 0.086 0.000 0.974 25 V HN 0.668 nan 8.190 nan 0.000 0.480 26 A N 7.982 130.793 122.820 -0.015 0.000 2.415 26 A HA 0.652 4.973 4.320 0.001 0.000 0.309 26 A C 0.331 177.748 177.584 -0.278 0.000 1.356 26 A CA -0.525 51.428 52.037 -0.140 0.000 0.998 26 A CB -0.208 18.808 19.000 0.027 0.000 1.145 26 A HN 1.064 nan 8.150 nan 0.000 0.545 27 R N 0.832 121.060 120.500 -0.454 0.000 2.778 27 R HA 0.700 5.040 4.340 0.001 0.000 0.277 27 R C -1.343 174.519 176.300 -0.729 0.000 0.977 27 R CA -0.664 55.197 56.100 -0.398 0.000 0.950 27 R CB 0.745 30.954 30.300 -0.151 0.000 1.165 27 R HN 0.403 nan 8.270 nan 0.000 0.474 28 Y N 0.077 120.391 120.300 0.025 0.000 2.719 28 Y HA 0.151 4.701 4.550 0.001 0.000 0.251 28 Y C 0.385 176.298 175.900 0.022 0.000 1.159 28 Y CA -0.662 57.456 58.100 0.030 0.000 1.166 28 Y CB 0.533 39.014 38.460 0.036 0.000 1.219 28 Y HN 0.807 nan 8.280 nan 0.000 0.551 29 D N 0.031 120.477 120.400 0.077 0.000 2.305 29 D HA -0.055 4.586 4.640 0.001 0.000 0.206 29 D C 0.416 176.735 176.300 0.030 0.000 0.974 29 D CA 0.420 54.454 54.000 0.057 0.000 0.871 29 D CB 0.186 41.008 40.800 0.036 0.000 0.947 29 D HN 0.532 nan 8.370 nan 0.000 0.516 30 Q N 0.100 119.904 119.800 0.007 0.000 2.394 30 Q HA 0.441 4.781 4.340 0.001 0.000 0.273 30 Q C -1.148 174.848 176.000 -0.005 0.000 1.089 30 Q CA -0.974 54.826 55.803 -0.005 0.000 0.812 30 Q CB 1.986 30.709 28.738 -0.025 0.000 1.353 30 Q HN -0.053 nan 8.270 nan 0.000 0.438 31 Q N 1.471 121.269 119.800 -0.004 0.000 2.305 31 Q HA 0.285 4.625 4.340 0.001 0.000 0.271 31 Q C -0.537 175.433 176.000 -0.051 0.000 1.046 31 Q CA -0.679 55.128 55.803 0.006 0.000 0.798 31 Q CB 2.518 31.284 28.738 0.047 0.000 1.286 31 Q HN 0.875 nan 8.270 nan 0.000 0.435 32 K N 1.418 121.750 120.400 -0.114 0.000 2.044 32 K HA 0.002 4.323 4.320 0.001 0.000 0.204 32 K C -0.452 175.905 176.600 -0.405 0.000 1.049 32 K CA 1.193 57.275 56.287 -0.342 0.000 0.945 32 K CB 0.430 32.619 32.500 -0.518 0.000 0.724 32 K HN 0.491 nan 8.250 nan 0.000 0.440 33 Y N 1.116 121.468 120.300 0.088 0.000 2.332 33 Y HA 0.169 4.720 4.550 0.001 0.000 0.326 33 Y C -0.118 175.755 175.900 -0.045 0.000 0.978 33 Y CA -1.349 56.760 58.100 0.015 0.000 1.205 33 Y CB 1.752 40.213 38.460 0.001 0.000 1.131 33 Y HN 0.050 nan 8.280 nan 0.000 0.462 34 D N 1.496 121.942 120.400 0.077 0.000 2.271 34 D HA -0.193 4.448 4.640 0.001 0.000 0.207 34 D C 2.054 178.292 176.300 -0.103 0.000 0.983 34 D CA 1.206 55.207 54.000 0.002 0.000 0.878 34 D CB 0.173 40.971 40.800 -0.004 0.000 0.920 34 D HN 0.609 nan 8.370 nan 0.000 0.479 35 I N 0.050 120.470 120.570 -0.250 0.000 2.163 35 I HA -0.272 3.898 4.170 0.001 0.000 0.243 35 I C 1.636 177.435 176.117 -0.530 0.000 1.085 35 I CA 1.265 62.256 61.300 -0.514 0.000 1.347 35 I CB -0.327 37.164 38.000 -0.848 0.000 1.044 35 I HN -0.149 nan 8.210 nan 0.000 0.408 36 F N 0.916 120.757 119.950 -0.182 0.000 2.126 36 F HA -0.204 4.324 4.527 0.001 0.000 0.299 36 F C 2.582 178.313 175.800 -0.115 0.000 1.096 36 F CA 1.732 59.609 58.000 -0.204 0.000 1.255 36 F CB -1.345 37.658 39.000 0.005 0.000 0.997 36 F HN 0.197 nan 8.300 nan 0.000 0.479 37 E N 0.725 121.007 120.200 0.137 0.000 2.150 37 E HA -0.180 4.171 4.350 0.001 0.000 0.193 37 E C 2.059 178.664 176.600 0.009 0.000 0.985 37 E CA 1.344 57.816 56.400 0.120 0.000 0.814 37 E CB -0.246 29.526 29.700 0.120 0.000 0.752 37 E HN 0.288 nan 8.360 nan 0.000 0.466 38 K N -0.397 119.954 120.400 -0.083 0.000 2.097 38 K HA -0.036 4.285 4.320 0.001 0.000 0.205 38 K C 2.069 178.555 176.600 -0.190 0.000 1.050 38 K CA 1.121 57.330 56.287 -0.130 0.000 0.938 38 K CB -0.065 32.335 32.500 -0.165 0.000 0.718 38 K HN 0.183 nan 8.250 nan 0.000 0.442 39 L N 0.466 121.495 121.223 -0.323 0.000 2.027 39 L HA -0.163 4.178 4.340 0.001 0.000 0.206 39 L C 2.258 179.041 176.870 -0.145 0.000 1.074 39 L CA 1.037 55.569 54.840 -0.512 0.000 0.745 39 L CB -0.360 40.906 42.059 -1.321 0.000 0.898 39 L HN 0.180 nan 8.230 nan 0.000 0.433 40 I N -0.016 120.618 120.570 0.106 0.000 2.118 40 I HA -0.331 3.840 4.170 0.001 0.000 0.241 40 I C 2.487 178.697 176.117 0.155 0.000 1.070 40 I CA 1.573 63.087 61.300 0.357 0.000 1.327 40 I CB -0.354 37.824 38.000 0.297 0.000 1.034 40 I HN 0.283 nan 8.210 nan 0.000 0.405 41 E N 0.507 120.732 120.200 0.041 0.000 2.085 41 E HA -0.245 4.105 4.350 0.001 0.000 0.194 41 E C 2.209 178.763 176.600 -0.078 0.000 0.994 41 E CA 1.048 57.439 56.400 -0.015 0.000 0.801 41 E CB -0.048 29.631 29.700 -0.034 0.000 0.743 41 E HN 0.267 nan 8.360 nan 0.000 0.453 42 K N 0.707 121.012 120.400 -0.158 0.000 2.002 42 K HA -0.184 4.136 4.320 0.001 0.000 0.209 42 K C 2.211 178.485 176.600 -0.543 0.000 1.048 42 K CA 1.279 57.312 56.287 -0.423 0.000 0.930 42 K CB -0.362 31.884 32.500 -0.425 0.000 0.714 42 K HN 0.016 nan 8.250 nan 0.000 0.438 43 Q N 1.062 120.806 119.800 -0.094 0.000 2.096 43 Q HA -0.064 4.276 4.340 0.001 0.000 0.204 43 Q C 2.056 178.209 176.000 0.255 0.000 0.982 43 Q CA 1.417 57.350 55.803 0.217 0.000 0.850 43 Q CB -0.259 28.807 28.738 0.546 0.000 0.901 43 Q HN 0.287 nan 8.270 nan 0.000 0.422 44 L N -0.015 121.315 121.223 0.179 0.000 2.093 44 L HA -0.124 4.216 4.340 0.001 0.000 0.208 44 L C 2.348 179.341 176.870 0.206 0.000 1.085 44 L CA 1.409 56.366 54.840 0.195 0.000 0.755 44 L CB -0.716 41.397 42.059 0.090 0.000 0.904 44 L HN 0.336 nan 8.230 nan 0.000 0.435 45 S N -0.999 114.754 115.700 0.089 0.000 2.522 45 S HA -0.045 4.426 4.470 0.001 0.000 0.227 45 S C 1.519 176.343 174.600 0.373 0.000 0.986 45 S CA 0.390 58.676 58.200 0.144 0.000 0.929 45 S CB -0.320 62.899 63.200 0.032 0.000 0.769 45 S HN 0.238 nan 8.310 nan 0.000 0.529 46 F N 1.182 121.295 119.950 0.271 0.000 2.765 46 F HA 0.438 4.966 4.527 0.001 0.000 0.302 46 F C 0.601 176.652 175.800 0.419 0.000 1.111 46 F CA -2.505 55.672 58.000 0.296 0.000 1.359 46 F CB -1.206 37.966 39.000 0.287 0.000 1.097 46 F HN 0.202 nan 8.300 nan 0.000 0.577 47 F N 3.688 123.905 119.950 0.446 0.000 2.548 47 F HA -0.000 4.527 4.527 0.001 0.000 0.403 47 F C 0.187 176.199 175.800 0.353 0.000 1.004 47 F CA -0.272 57.925 58.000 0.329 0.000 1.177 47 F CB 0.155 39.284 39.000 0.216 0.000 0.974 47 F HN 0.111 nan 8.300 nan 0.000 0.541 48 W N 6.851 127.719 121.300 -0.719 0.000 3.083 48 W HA 0.579 5.240 4.660 0.001 0.000 0.333 48 W C -1.652 174.480 176.519 -0.644 0.000 1.217 48 W CA -1.280 55.779 57.345 -0.477 0.000 1.170 48 W CB 0.896 30.245 29.460 -0.186 0.000 1.437 48 W HN 0.310 nan 8.180 nan 0.000 0.557 49 R N 2.767 123.093 120.500 -0.290 0.000 2.393 49 R HA 0.257 4.597 4.340 0.001 0.000 0.315 49 R C -1.473 174.760 176.300 -0.113 0.000 0.952 49 R CA -1.814 54.082 56.100 -0.341 0.000 0.842 49 R CB 2.683 32.906 30.300 -0.129 0.000 1.163 49 R HN 0.199 nan 8.270 nan 0.000 0.450 50 P HA -0.226 nan 4.420 nan 0.000 0.216 50 P C 0.981 178.184 177.300 -0.162 0.000 1.150 50 P CA 1.168 64.268 63.100 -0.000 0.000 0.837 50 P CB 0.315 31.942 31.700 -0.122 0.000 0.786 51 E N 1.506 121.495 120.200 -0.351 0.000 2.209 51 E HA -0.223 4.128 4.350 0.001 0.000 0.196 51 E C 1.477 177.962 176.600 -0.191 0.000 0.993 51 E CA 1.354 57.452 56.400 -0.503 0.000 0.819 51 E CB -0.525 28.994 29.700 -0.301 0.000 0.745 51 E HN 0.322 nan 8.360 nan 0.000 0.477 52 E N 0.051 120.226 120.200 -0.042 0.000 2.427 52 E HA 0.026 4.376 4.350 0.001 0.000 0.196 52 E C 0.038 176.703 176.600 0.108 0.000 1.028 52 E CA 0.060 56.489 56.400 0.048 0.000 0.864 52 E CB 0.496 30.238 29.700 0.070 0.000 0.813 52 E HN 0.027 nan 8.360 nan 0.000 0.514 53 V N 2.290 122.304 119.914 0.166 0.000 2.461 53 V HA 0.010 4.131 4.120 0.001 0.000 0.275 53 V C 0.002 176.248 176.094 0.253 0.000 1.047 53 V CA -0.596 61.827 62.300 0.204 0.000 0.955 53 V CB 1.133 33.094 31.823 0.230 0.000 0.988 53 V HN 0.045 nan 8.190 nan 0.000 0.471 54 D N 4.512 125.000 120.400 0.148 0.000 2.344 54 D HA 0.134 4.774 4.640 0.001 0.000 0.253 54 D C 0.508 176.845 176.300 0.061 0.000 1.255 54 D CA -0.154 53.912 54.000 0.111 0.000 0.894 54 D CB 1.304 42.148 40.800 0.073 0.000 1.067 54 D HN 0.420 nan 8.370 nan 0.000 0.492 55 V N 2.018 121.937 119.914 0.009 0.000 2.982 55 V HA 0.171 4.291 4.120 0.001 0.000 0.368 55 V C 1.476 177.533 176.094 -0.063 0.000 1.350 55 V CA 0.284 62.539 62.300 -0.074 0.000 1.251 55 V CB -0.509 31.174 31.823 -0.234 0.000 1.284 55 V HN 0.438 nan 8.190 nan 0.000 0.533 56 S N 1.065 116.753 115.700 -0.019 0.000 2.349 56 S HA -0.225 4.245 4.470 0.001 0.000 0.216 56 S C 1.938 176.524 174.600 -0.022 0.000 1.033 56 S CA 1.513 59.705 58.200 -0.013 0.000 1.021 56 S CB -0.674 62.530 63.200 0.007 0.000 0.968 56 S HN 0.599 nan 8.310 nan 0.000 0.426 57 R N 1.287 121.777 120.500 -0.016 0.000 2.293 57 R HA -0.098 4.242 4.340 0.001 0.000 0.219 57 R C 1.037 177.313 176.300 -0.040 0.000 1.091 57 R CA 1.293 57.380 56.100 -0.021 0.000 1.004 57 R CB -0.503 29.790 30.300 -0.012 0.000 0.865 57 R HN 0.439 nan 8.270 nan 0.000 0.469 58 D N -0.181 120.186 120.400 -0.055 0.000 2.144 58 D HA -0.172 4.468 4.640 0.001 0.000 0.199 58 D C 1.787 178.036 176.300 -0.086 0.000 0.984 58 D CA 0.963 54.909 54.000 -0.091 0.000 0.834 58 D CB -0.069 40.667 40.800 -0.107 0.000 0.955 58 D HN 0.215 nan 8.370 nan 0.000 0.465 59 R N 0.405 120.869 120.500 -0.060 0.000 2.081 59 R HA -0.078 4.263 4.340 0.001 0.000 0.235 59 R C 2.187 178.485 176.300 -0.003 0.000 1.131 59 R CA 0.914 56.999 56.100 -0.026 0.000 0.960 59 R CB -0.221 30.065 30.300 -0.022 0.000 0.856 59 R HN 0.179 nan 8.270 nan 0.000 0.436 60 I N 1.099 121.655 120.570 -0.024 0.000 2.127 60 I HA -0.304 3.866 4.170 0.001 0.000 0.241 60 I C 1.715 177.803 176.117 -0.048 0.000 1.075 60 I CA 1.465 62.748 61.300 -0.029 0.000 1.334 60 I CB -0.521 37.462 38.000 -0.027 0.000 1.040 60 I HN 0.207 nan 8.210 nan 0.000 0.405 61 D N 0.295 120.657 120.400 -0.064 0.000 2.092 61 D HA -0.249 4.392 4.640 0.001 0.000 0.193 61 D C 1.987 178.202 176.300 -0.141 0.000 0.994 61 D CA 1.545 55.487 54.000 -0.096 0.000 0.828 61 D CB -0.594 40.138 40.800 -0.113 0.000 0.963 61 D HN 0.361 nan 8.370 nan 0.000 0.450 62 Y N 1.606 121.736 120.300 -0.283 0.000 2.165 62 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 62 Y C 2.235 178.011 175.900 -0.206 0.000 1.155 62 Y CA 1.584 59.480 58.100 -0.341 0.000 1.164 62 Y CB -0.089 38.149 38.460 -0.370 0.000 0.978 62 Y HN -0.105 nan 8.280 nan 0.000 0.513 63 Q N -0.189 119.541 119.800 -0.116 0.000 2.224 63 Q HA -0.090 4.250 4.340 0.001 0.000 0.203 63 Q C 2.398 178.290 176.000 -0.181 0.000 0.970 63 Q CA 1.279 56.996 55.803 -0.144 0.000 0.865 63 Q CB -0.648 28.072 28.738 -0.030 0.000 0.922 63 Q HN 0.624 nan 8.270 nan 0.000 0.445 64 A N 0.264 122.990 122.820 -0.157 0.000 2.072 64 A HA 0.075 4.395 4.320 0.001 0.000 0.216 64 A C 1.110 178.602 177.584 -0.153 0.000 1.156 64 A CA -0.029 51.932 52.037 -0.127 0.000 0.701 64 A CB -0.234 18.713 19.000 -0.087 0.000 0.816 64 A HN 0.244 nan 8.150 nan 0.000 0.458 65 L N 1.820 122.903 121.223 -0.233 0.000 2.485 65 L HA 0.144 4.485 4.340 0.001 0.000 0.275 65 L C -1.835 174.911 176.870 -0.207 0.000 1.207 65 L CA -1.603 53.105 54.840 -0.220 0.000 0.855 65 L CB 0.100 41.971 42.059 -0.314 0.000 1.114 65 L HN 0.175 nan 8.230 nan 0.000 0.485 66 P HA -0.023 nan 4.420 nan 0.000 0.273 66 P C 0.336 177.564 177.300 -0.119 0.000 1.250 66 P CA -0.295 62.758 63.100 -0.079 0.000 0.793 66 P CB 0.785 32.501 31.700 0.027 0.000 1.011 67 E N 0.683 120.861 120.200 -0.037 0.000 2.049 67 E HA -0.299 4.052 4.350 0.001 0.000 0.198 67 E C 1.939 178.532 176.600 -0.012 0.000 1.007 67 E CA 1.820 58.199 56.400 -0.036 0.000 0.809 67 E CB -0.531 29.166 29.700 -0.005 0.000 0.749 67 E HN 0.673 nan 8.360 nan 0.000 0.450 68 H N -0.831 118.217 119.070 -0.036 0.000 2.422 68 H HA -0.007 4.549 4.556 0.001 0.000 0.298 68 H C 1.786 177.149 175.328 0.058 0.000 1.098 68 H CA 1.423 57.464 56.048 -0.012 0.000 1.315 68 H CB -0.174 29.567 29.762 -0.036 0.000 1.382 68 H HN 0.250 nan 8.280 nan 0.000 0.523 69 E N 0.866 120.680 120.200 -0.643 0.000 2.152 69 E HA -0.089 4.262 4.350 0.001 0.000 0.192 69 E C 1.974 178.549 176.600 -0.042 0.000 0.983 69 E CA 0.601 56.827 56.400 -0.290 0.000 0.818 69 E CB 0.066 29.611 29.700 -0.259 0.000 0.758 69 E HN 0.552 nan 8.360 nan 0.000 0.467 70 K N 0.118 120.427 120.400 -0.152 0.000 2.097 70 K HA -0.148 4.173 4.320 0.001 0.000 0.205 70 K C 2.263 178.904 176.600 0.069 0.000 1.050 70 K CA 0.924 57.115 56.287 -0.161 0.000 0.938 70 K CB -0.222 32.067 32.500 -0.351 0.000 0.718 70 K HN 0.265 nan 8.250 nan 0.000 0.442 71 H N 1.097 120.124 119.070 -0.071 0.000 2.321 71 H HA -0.103 4.454 4.556 0.001 0.000 0.300 71 H C 2.024 177.256 175.328 -0.160 0.000 1.087 71 H CA 1.596 57.580 56.048 -0.106 0.000 1.319 71 H CB 0.036 29.699 29.762 -0.166 0.000 1.379 71 H HN 0.103 nan 8.280 nan 0.000 0.501 72 I N -0.011 120.431 120.570 -0.212 0.000 2.142 72 I HA -0.286 3.884 4.170 0.001 0.000 0.240 72 I C 2.557 178.598 176.117 -0.127 0.000 1.078 72 I CA 1.403 62.522 61.300 -0.302 0.000 1.343 72 I CB -0.494 37.442 38.000 -0.107 0.000 1.046 72 I HN 0.163 nan 8.210 nan 0.000 0.405 73 F N 1.045 120.954 119.950 -0.069 0.000 2.075 73 F HA -0.260 4.268 4.527 0.001 0.000 0.297 73 F C 2.275 177.980 175.800 -0.158 0.000 1.113 73 F CA 1.669 59.551 58.000 -0.197 0.000 1.218 73 F CB -0.208 38.458 39.000 -0.556 0.000 0.984 73 F HN -0.077 nan 8.300 nan 0.000 0.472 74 I N -0.138 120.452 120.570 0.034 0.000 2.252 74 I HA -0.248 3.923 4.170 0.001 0.000 0.245 74 I C 2.424 178.440 176.117 -0.168 0.000 1.102 74 I CA 1.537 62.796 61.300 -0.067 0.000 1.385 74 I CB -0.699 37.365 38.000 0.107 0.000 1.064 74 I HN 0.103 nan 8.210 nan 0.000 0.414 75 S N 0.477 116.046 115.700 -0.218 0.000 2.368 75 S HA -0.235 4.235 4.470 0.001 0.000 0.225 75 S C 1.859 176.479 174.600 0.034 0.000 1.030 75 S CA 1.747 59.865 58.200 -0.137 0.000 0.999 75 S CB -0.714 62.176 63.200 -0.517 0.000 0.844 75 S HN 0.589 nan 8.310 nan 0.000 0.459 76 N N 1.218 119.835 118.700 -0.139 0.000 2.120 76 N HA -0.076 4.665 4.740 0.001 0.000 0.188 76 N C 1.622 177.045 175.510 -0.145 0.000 1.024 76 N CA 0.819 53.852 53.050 -0.029 0.000 0.852 76 N CB -0.418 37.974 38.487 -0.158 0.000 1.003 76 N HN 0.216 nan 8.380 nan 0.000 0.424 77 L N 0.977 121.975 121.223 -0.375 0.000 2.093 77 L HA 0.005 4.345 4.340 0.001 0.000 0.208 77 L C 1.718 178.386 176.870 -0.336 0.000 1.085 77 L CA 1.657 56.227 54.840 -0.450 0.000 0.755 77 L CB -0.472 41.256 42.059 -0.550 0.000 0.904 77 L HN 0.139 nan 8.230 nan 0.000 0.435 78 K N -2.104 118.194 120.400 -0.169 0.000 2.211 78 K HA -0.192 4.128 4.320 0.001 0.000 0.203 78 K C 2.029 178.594 176.600 -0.058 0.000 1.050 78 K CA 1.235 57.467 56.287 -0.092 0.000 0.945 78 K CB -0.297 32.206 32.500 0.005 0.000 0.732 78 K HN 0.271 nan 8.250 nan 0.000 0.451 79 Y N 2.495 122.692 120.300 -0.172 0.000 2.184 79 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 79 Y C 2.066 177.730 175.900 -0.393 0.000 1.129 79 Y CA 1.413 59.348 58.100 -0.275 0.000 1.144 79 Y CB -0.157 38.155 38.460 -0.247 0.000 0.995 79 Y HN 0.045 nan 8.280 nan 0.000 0.513 80 Q N -1.094 118.400 119.800 -0.510 0.000 2.124 80 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 80 Q C 2.086 177.705 176.000 -0.635 0.000 0.977 80 Q CA 2.187 57.571 55.803 -0.698 0.000 0.850 80 Q CB -0.336 27.965 28.738 -0.728 0.000 0.901 80 Q HN 0.390 nan 8.270 nan 0.000 0.429 81 T N 1.831 115.996 114.554 -0.648 0.000 2.708 81 T HA -0.115 4.235 4.350 0.001 0.000 0.266 81 T C 1.659 176.334 174.700 -0.043 0.000 1.037 81 T CA 0.834 62.793 62.100 -0.234 0.000 1.146 81 T CB -0.225 68.604 68.868 -0.065 0.000 0.865 81 T HN 0.231 nan 8.240 nan 0.000 0.435 82 L N 0.982 122.129 121.223 -0.127 0.000 2.017 82 L HA -0.035 4.305 4.340 0.001 0.000 0.208 82 L C 2.213 179.008 176.870 -0.125 0.000 1.073 82 L CA 1.787 56.568 54.840 -0.100 0.000 0.745 82 L CB -0.876 41.113 42.059 -0.117 0.000 0.894 82 L HN 0.333 nan 8.230 nan 0.000 0.432 83 L N -0.172 120.890 121.223 -0.269 0.000 2.017 83 L HA -0.228 4.112 4.340 0.001 0.000 0.208 83 L C 2.283 179.234 176.870 0.134 0.000 1.073 83 L CA 1.478 56.213 54.840 -0.176 0.000 0.745 83 L CB -0.731 41.034 42.059 -0.490 0.000 0.894 83 L HN 0.246 nan 8.230 nan 0.000 0.432 84 D N -0.650 119.919 120.400 0.282 0.000 2.269 84 D HA -0.088 4.552 4.640 0.001 0.000 0.208 84 D C 2.358 178.764 176.300 0.176 0.000 0.963 84 D CA 0.739 54.953 54.000 0.357 0.000 0.864 84 D CB 0.206 41.378 40.800 0.619 0.000 0.936 84 D HN 0.148 nan 8.370 nan 0.000 0.505 85 S N 0.237 116.007 115.700 0.116 0.000 2.355 85 S HA -0.054 4.416 4.470 0.001 0.000 0.222 85 S C 2.170 176.757 174.600 -0.022 0.000 1.031 85 S CA 0.459 58.683 58.200 0.041 0.000 0.993 85 S CB 0.013 63.232 63.200 0.030 0.000 0.859 85 S HN 0.274 nan 8.310 nan 0.000 0.453 86 I N 1.555 122.113 120.570 -0.020 0.000 2.179 86 I HA -0.180 3.990 4.170 0.001 0.000 0.242 86 I C 2.552 178.590 176.117 -0.132 0.000 1.088 86 I CA 1.039 62.296 61.300 -0.073 0.000 1.357 86 I CB -0.308 37.687 38.000 -0.009 0.000 1.051 86 I HN 0.236 nan 8.210 nan 0.000 0.409 87 Q N 0.538 120.319 119.800 -0.032 0.000 2.291 87 Q HA -0.076 4.265 4.340 0.001 0.000 0.205 87 Q C 2.215 178.079 176.000 -0.226 0.000 0.970 87 Q CA 1.333 57.087 55.803 -0.083 0.000 0.876 87 Q CB -0.421 28.386 28.738 0.116 0.000 0.935 87 Q HN 0.611 nan 8.270 nan 0.000 0.455 88 G N 1.508 110.214 108.800 -0.157 0.000 2.394 88 G HA2 -0.247 3.714 3.960 0.001 0.000 0.214 88 G HA3 -0.247 3.714 3.960 0.001 0.000 0.214 88 G C 1.541 176.297 174.900 -0.240 0.000 1.176 88 G CA 0.765 45.749 45.100 -0.193 0.000 0.786 88 G HN 0.317 nan 8.290 nan 0.000 0.533 89 R N 0.093 120.452 120.500 -0.234 0.000 2.103 89 R HA 0.161 4.502 4.340 0.001 0.000 0.212 89 R C 2.306 178.399 176.300 -0.346 0.000 1.107 89 R CA 1.423 57.375 56.100 -0.247 0.000 1.025 89 R CB -0.951 29.236 30.300 -0.188 0.000 0.929 89 R HN 0.170 nan 8.270 nan 0.000 0.456 90 S N 2.493 117.901 115.700 -0.486 0.000 2.368 90 S HA -0.082 4.388 4.470 0.001 0.000 0.226 90 S C -1.038 173.162 174.600 -0.667 0.000 1.044 90 S CA 1.900 59.617 58.200 -0.805 0.000 1.062 90 S CB -1.061 61.181 63.200 -1.596 0.000 0.931 90 S HN 0.410 nan 8.310 nan 0.000 0.440 91 P HA -0.068 nan 4.420 nan 0.000 0.221 91 P C 0.771 177.892 177.300 -0.298 0.000 1.145 91 P CA 1.031 63.867 63.100 -0.440 0.000 0.795 91 P CB -0.135 30.996 31.700 -0.948 0.000 0.775 92 N N -0.540 117.980 118.700 -0.300 0.000 2.251 92 N HA -0.052 4.689 4.740 0.001 0.000 0.181 92 N C 1.812 177.233 175.510 -0.149 0.000 1.019 92 N CA 0.878 53.811 53.050 -0.195 0.000 0.862 92 N CB -0.770 37.609 38.487 -0.180 0.000 0.992 92 N HN 0.003 nan 8.380 nan 0.000 0.429 93 V N 1.178 120.989 119.914 -0.172 0.000 2.379 93 V HA -0.036 4.084 4.120 0.001 0.000 0.245 93 V C 2.320 178.365 176.094 -0.082 0.000 1.044 93 V CA 1.659 63.881 62.300 -0.130 0.000 1.036 93 V CB -0.840 30.900 31.823 -0.139 0.000 0.664 93 V HN 0.233 nan 8.190 nan 0.000 0.453 94 A N 0.070 122.846 122.820 -0.073 0.000 1.855 94 A HA 0.030 4.350 4.320 0.001 0.000 0.213 94 A C 2.162 179.785 177.584 0.066 0.000 1.195 94 A CA 1.422 53.488 52.037 0.048 0.000 0.610 94 A CB -0.377 18.753 19.000 0.217 0.000 0.837 94 A HN 0.457 nan 8.150 nan 0.000 0.444 95 L N -1.362 119.900 121.223 0.066 0.000 2.168 95 L HA 0.029 4.370 4.340 0.001 0.000 0.203 95 L C 2.399 179.330 176.870 0.101 0.000 1.078 95 L CA 0.267 55.179 54.840 0.120 0.000 0.780 95 L CB -0.612 41.568 42.059 0.201 0.000 0.939 95 L HN 0.292 nan 8.230 nan 0.000 0.451 96 L N 1.230 122.470 121.223 0.028 0.000 2.034 96 L HA -0.181 4.160 4.340 0.001 0.000 0.217 96 L C -0.447 176.437 176.870 0.024 0.000 1.077 96 L CA 2.350 57.198 54.840 0.014 0.000 0.769 96 L CB -1.492 40.547 42.059 -0.034 0.000 0.890 96 L HN 0.126 nan 8.230 nan 0.000 0.435 97 P HA -0.057 nan 4.420 nan 0.000 0.239 97 P C 1.308 178.738 177.300 0.217 0.000 1.184 97 P CA 1.101 64.130 63.100 -0.118 0.000 0.760 97 P CB 0.082 31.683 31.700 -0.166 0.000 0.884 98 L N -2.645 118.679 121.223 0.169 0.000 2.672 98 L HA 0.225 4.565 4.340 0.001 0.000 0.236 98 L C 0.896 177.824 176.870 0.097 0.000 1.092 98 L CA -0.241 54.671 54.840 0.120 0.000 0.887 98 L CB 0.035 42.011 42.059 -0.137 0.000 1.168 98 L HN -0.159 nan 8.230 nan 0.000 0.502 99 I N 0.431 121.057 120.570 0.094 0.000 2.618 99 I HA -0.052 4.118 4.170 0.001 0.000 0.284 99 I C 0.929 177.022 176.117 -0.040 0.000 1.146 99 I CA 0.398 61.656 61.300 -0.071 0.000 1.425 99 I CB 1.221 39.158 38.000 -0.104 0.000 1.383 99 I HN 0.099 nan 8.210 nan 0.000 0.562 100 S N 5.869 121.506 115.700 -0.105 0.000 2.523 100 S HA 0.294 4.764 4.470 0.001 0.000 0.217 100 S C 0.307 174.861 174.600 -0.076 0.000 0.996 100 S CA -0.350 57.824 58.200 -0.043 0.000 0.921 100 S CB -0.168 63.040 63.200 0.014 0.000 0.829 100 S HN 0.607 nan 8.310 nan 0.000 0.495 101 I N -1.025 119.473 120.570 -0.119 0.000 2.433 101 I HA 0.477 4.648 4.170 0.001 0.000 0.292 101 I C -2.228 173.828 176.117 -0.101 0.000 1.001 101 I CA -2.830 58.409 61.300 -0.102 0.000 1.119 101 I CB 2.068 40.019 38.000 -0.081 0.000 1.289 101 I HN -0.252 nan 8.210 nan 0.000 0.438 102 P HA -0.225 nan 4.420 nan 0.000 0.214 102 P C 1.036 178.305 177.300 -0.053 0.000 1.163 102 P CA 1.655 64.678 63.100 -0.129 0.000 0.889 102 P CB 0.151 31.695 31.700 -0.260 0.000 0.790 103 E N -0.442 119.752 120.200 -0.011 0.000 2.118 103 E HA -0.175 4.175 4.350 0.001 0.000 0.195 103 E C 2.159 178.859 176.600 0.167 0.000 0.992 103 E CA 0.873 57.375 56.400 0.170 0.000 0.804 103 E CB -0.841 28.991 29.700 0.221 0.000 0.741 103 E HN 0.221 nan 8.360 nan 0.000 0.458 104 L N 1.483 122.676 121.223 -0.050 0.000 2.072 104 L HA -0.100 4.240 4.340 0.001 0.000 0.205 104 L C 2.374 179.219 176.870 -0.042 0.000 1.079 104 L CA 1.833 56.509 54.840 -0.273 0.000 0.752 104 L CB -0.450 41.257 42.059 -0.586 0.000 0.906 104 L HN 0.053 nan 8.230 nan 0.000 0.436 105 E N -1.073 119.110 120.200 -0.028 0.000 2.070 105 E HA -0.262 4.089 4.350 0.001 0.000 0.197 105 E C 1.812 178.460 176.600 0.081 0.000 1.004 105 E CA 2.134 58.545 56.400 0.019 0.000 0.805 105 E CB -0.150 29.559 29.700 0.015 0.000 0.744 105 E HN 0.547 nan 8.360 nan 0.000 0.451 106 T N 0.720 115.371 114.554 0.162 0.000 2.821 106 T HA -0.165 4.186 4.350 0.001 0.000 0.267 106 T C 1.184 176.017 174.700 0.223 0.000 1.046 106 T CA 1.092 63.322 62.100 0.217 0.000 1.139 106 T CB -0.458 68.645 68.868 0.393 0.000 0.871 106 T HN 0.455 nan 8.240 nan 0.000 0.454 107 W N 1.671 123.052 121.300 0.134 0.000 2.358 107 W HA -0.168 4.492 4.660 0.001 0.000 0.303 107 W C 1.705 178.376 176.519 0.254 0.000 1.208 107 W CA 0.617 58.070 57.345 0.181 0.000 1.274 107 W CB -0.373 29.186 29.460 0.164 0.000 1.138 107 W HN 0.032 nan 8.180 nan 0.000 0.515 108 V N 1.591 121.452 119.914 -0.088 0.000 2.407 108 V HA -0.293 3.827 4.120 0.001 0.000 0.248 108 V C 2.229 178.198 176.094 -0.209 0.000 1.055 108 V CA 2.314 64.546 62.300 -0.114 0.000 1.049 108 V CB -0.793 31.039 31.823 0.015 0.000 0.662 108 V HN 0.181 nan 8.190 nan 0.000 0.455 109 E N -0.304 119.828 120.200 -0.113 0.000 2.072 109 E HA -0.158 4.192 4.350 0.001 0.000 0.190 109 E C 2.294 178.851 176.600 -0.071 0.000 0.982 109 E CA 1.683 58.029 56.400 -0.091 0.000 0.803 109 E CB -0.299 29.381 29.700 -0.033 0.000 0.755 109 E HN 0.547 nan 8.360 nan 0.000 0.453 110 T N 0.809 115.324 114.554 -0.065 0.000 2.777 110 T HA -0.162 4.189 4.350 0.001 0.000 0.266 110 T C 1.239 175.907 174.700 -0.054 0.000 1.040 110 T CA 1.191 63.300 62.100 0.016 0.000 1.141 110 T CB -0.285 68.641 68.868 0.096 0.000 0.868 110 T HN 0.357 nan 8.240 nan 0.000 0.444 111 W N 2.596 123.481 121.300 -0.692 0.000 2.354 111 W HA 0.032 4.692 4.660 0.001 0.000 0.315 111 W C 2.537 178.739 176.519 -0.529 0.000 1.206 111 W CA 0.797 57.612 57.345 -0.883 0.000 1.290 111 W CB -1.182 27.478 29.460 -1.334 0.000 1.152 111 W HN 0.230 nan 8.180 nan 0.000 0.489 112 A N 0.069 122.559 122.820 -0.550 0.000 1.940 112 A HA -0.195 4.125 4.320 0.001 0.000 0.219 112 A C 2.072 179.500 177.584 -0.259 0.000 1.176 112 A CA 1.688 53.410 52.037 -0.525 0.000 0.631 112 A CB -1.552 17.176 19.000 -0.452 0.000 0.814 112 A HN 0.476 nan 8.150 nan 0.000 0.446 113 F N 2.259 122.058 119.950 -0.252 0.000 2.102 113 F HA -0.207 4.321 4.527 0.001 0.000 0.298 113 F C 2.676 178.365 175.800 -0.184 0.000 1.105 113 F CA 2.063 59.960 58.000 -0.172 0.000 1.239 113 F CB -0.687 38.251 39.000 -0.104 0.000 0.991 113 F HN 0.305 nan 8.300 nan 0.000 0.474 114 S N -0.113 115.344 115.700 -0.406 0.000 2.419 114 S HA -0.203 4.267 4.470 0.001 0.000 0.235 114 S C 1.748 175.873 174.600 -0.791 0.000 1.019 114 S CA 1.287 59.151 58.200 -0.559 0.000 0.982 114 S CB -0.732 62.443 63.200 -0.043 0.000 0.789 114 S HN 0.563 nan 8.310 nan 0.000 0.490 115 E N 1.661 121.548 120.200 -0.522 0.000 2.106 115 E HA -0.098 4.252 4.350 0.001 0.000 0.192 115 E C 2.526 178.944 176.600 -0.303 0.000 0.984 115 E CA 1.659 57.836 56.400 -0.371 0.000 0.806 115 E CB -1.044 28.555 29.700 -0.168 0.000 0.750 115 E HN 0.932 nan 8.360 nan 0.000 0.458 116 T N -0.080 114.254 114.554 -0.366 0.000 2.867 116 T HA -0.080 4.271 4.350 0.001 0.000 0.268 116 T C 1.970 176.445 174.700 -0.375 0.000 1.057 116 T CA 0.572 62.498 62.100 -0.291 0.000 1.136 116 T CB -0.146 68.583 68.868 -0.231 0.000 0.874 116 T HN -0.034 nan 8.240 nan 0.000 0.466 117 I N 1.639 121.833 120.570 -0.626 0.000 2.286 117 I HA -0.116 4.054 4.170 0.001 0.000 0.248 117 I C 2.421 178.257 176.117 -0.469 0.000 1.115 117 I CA 1.441 62.332 61.300 -0.681 0.000 1.392 117 I CB -1.347 36.046 38.000 -1.011 0.000 1.065 117 I HN 0.500 nan 8.210 nan 0.000 0.418 118 H N 0.175 119.021 119.070 -0.374 0.000 2.326 118 H HA -0.088 4.468 4.556 0.001 0.000 0.301 118 H C 2.486 177.536 175.328 -0.463 0.000 1.081 118 H CA 1.341 57.194 56.048 -0.326 0.000 1.334 118 H CB 0.148 29.863 29.762 -0.077 0.000 1.385 118 H HN 0.221 nan 8.280 nan 0.000 0.504 119 S N 0.561 116.255 115.700 -0.010 0.000 2.383 119 S HA -0.142 4.329 4.470 0.001 0.000 0.229 119 S C 2.008 176.629 174.600 0.035 0.000 1.030 119 S CA 1.041 59.325 58.200 0.139 0.000 1.002 119 S CB -0.120 63.143 63.200 0.105 0.000 0.829 119 S HN 0.373 nan 8.310 nan 0.000 0.467 120 R N 1.335 121.777 120.500 -0.096 0.000 2.092 120 R HA -0.050 4.290 4.340 0.001 0.000 0.231 120 R C 2.741 179.010 176.300 -0.052 0.000 1.119 120 R CA 1.565 57.614 56.100 -0.084 0.000 0.970 120 R CB -0.495 29.703 30.300 -0.170 0.000 0.864 120 R HN 0.552 nan 8.270 nan 0.000 0.440 121 S N 0.311 115.914 115.700 -0.162 0.000 2.423 121 S HA -0.091 4.379 4.470 0.001 0.000 0.231 121 S C 1.695 176.294 174.600 -0.002 0.000 1.014 121 S CA 0.825 58.989 58.200 -0.061 0.000 0.965 121 S CB -0.357 62.831 63.200 -0.020 0.000 0.785 121 S HN 0.111 nan 8.310 nan 0.000 0.495 122 F N 2.513 122.572 119.950 0.181 0.000 2.163 122 F HA 0.062 4.590 4.527 0.001 0.000 0.297 122 F C 2.930 178.838 175.800 0.180 0.000 1.094 122 F CA 0.752 58.843 58.000 0.153 0.000 1.290 122 F CB -1.639 37.452 39.000 0.151 0.000 1.017 122 F HN 0.159 nan 8.300 nan 0.000 0.483 123 T N -1.415 113.371 114.554 0.387 0.000 2.652 123 T HA -0.287 4.064 4.350 0.001 0.000 0.267 123 T C 1.852 176.726 174.700 0.290 0.000 1.039 123 T CA 2.037 64.376 62.100 0.398 0.000 1.153 123 T CB -0.539 68.485 68.868 0.261 0.000 0.863 123 T HN 0.286 nan 8.240 nan 0.000 0.428 124 H N 0.747 119.889 119.070 0.120 0.000 2.394 124 H HA -0.038 4.518 4.556 0.001 0.000 0.297 124 H C 1.873 177.250 175.328 0.082 0.000 1.113 124 H CA 1.527 57.623 56.048 0.080 0.000 1.277 124 H CB -0.513 29.281 29.762 0.053 0.000 1.370 124 H HN 0.409 nan 8.280 nan 0.000 0.506 125 I N -0.763 119.846 120.570 0.064 0.000 2.270 125 I HA -0.161 4.009 4.170 0.001 0.000 0.239 125 I C 2.374 178.467 176.117 -0.040 0.000 1.080 125 I CA 0.891 62.176 61.300 -0.026 0.000 1.383 125 I CB -0.184 37.877 38.000 0.103 0.000 1.097 125 I HN 0.174 nan 8.210 nan 0.000 0.420 126 I N 1.174 121.745 120.570 0.002 0.000 2.118 126 I HA -0.281 3.890 4.170 0.001 0.000 0.241 126 I C 1.729 177.795 176.117 -0.084 0.000 1.070 126 I CA 1.441 62.673 61.300 -0.113 0.000 1.327 126 I CB -0.464 37.397 38.000 -0.231 0.000 1.034 126 I HN 0.314 nan 8.210 nan 0.000 0.405 127 R N 1.187 121.707 120.500 0.033 0.000 4.624 127 R HA 0.117 4.458 4.340 0.001 0.000 0.214 127 R C 0.373 176.679 176.300 0.011 0.000 2.026 127 R CA 0.381 56.514 56.100 0.056 0.000 1.676 127 R CB -0.720 29.667 30.300 0.145 0.000 1.291 127 R HN 0.306 nan 8.270 nan 0.000 0.739 128 N N -0.318 118.351 118.700 -0.053 0.000 1.850 128 N HA 0.072 4.812 4.740 0.001 0.000 0.230 128 N C 0.578 176.030 175.510 -0.096 0.000 1.419 128 N CA 0.599 53.605 53.050 -0.074 0.000 0.762 128 N CB 0.641 39.044 38.487 -0.140 0.000 1.047 128 N HN 0.478 nan 8.380 nan 0.000 0.503 129 I N -3.381 117.104 120.570 -0.141 0.000 4.530 129 I HA 0.373 4.543 4.170 0.001 0.000 0.318 129 I C 0.400 176.418 176.117 -0.166 0.000 1.257 129 I CA 0.006 61.195 61.300 -0.184 0.000 1.301 129 I CB 0.530 38.304 38.000 -0.376 0.000 1.297 129 I HN -0.330 nan 8.210 nan 0.000 0.451 130 V N 3.003 122.803 119.914 -0.191 0.000 2.863 130 V HA 0.221 4.342 4.120 0.001 0.000 0.307 130 V C 0.748 176.825 176.094 -0.027 0.000 1.061 130 V CA 0.068 62.303 62.300 -0.108 0.000 1.024 130 V CB 1.606 33.326 31.823 -0.170 0.000 1.049 130 V HN 0.358 nan 8.190 nan 0.000 0.471 131 N N 1.712 120.419 118.700 0.012 0.000 2.220 131 N HA 0.003 4.743 4.740 0.001 0.000 0.182 131 N C -0.001 175.521 175.510 0.019 0.000 1.023 131 N CA 0.508 53.570 53.050 0.021 0.000 0.856 131 N CB 0.088 38.594 38.487 0.031 0.000 0.997 131 N HN 0.622 nan 8.380 nan 0.000 0.429 132 D N -0.474 119.936 120.400 0.017 0.000 2.446 132 D HA 0.284 4.925 4.640 0.001 0.000 0.251 132 D C -2.099 174.211 176.300 0.018 0.000 1.137 132 D CA -2.392 51.625 54.000 0.028 0.000 0.890 132 D CB 1.388 42.208 40.800 0.034 0.000 1.071 132 D HN -0.132 nan 8.370 nan 0.000 0.528 133 P HA -0.106 nan 4.420 nan 0.000 0.217 133 P C 1.255 178.628 177.300 0.121 0.000 1.148 133 P CA 0.843 63.955 63.100 0.019 0.000 0.828 133 P CB 0.431 32.249 31.700 0.197 0.000 0.783 134 S N -0.942 114.871 115.700 0.188 0.000 2.399 134 S HA -0.109 4.362 4.470 0.001 0.000 0.231 134 S C 1.914 176.594 174.600 0.134 0.000 1.022 134 S CA 1.118 59.447 58.200 0.216 0.000 0.983 134 S CB -1.070 62.213 63.200 0.138 0.000 0.803 134 S HN -0.002 nan 8.310 nan 0.000 0.480 135 V N 1.217 121.168 119.914 0.061 0.000 2.343 135 V HA -0.125 3.996 4.120 0.001 0.000 0.247 135 V C 2.265 178.365 176.094 0.009 0.000 1.051 135 V CA 1.333 63.656 62.300 0.038 0.000 1.036 135 V CB -0.778 31.061 31.823 0.026 0.000 0.654 135 V HN 0.341 nan 8.190 nan 0.000 0.451 136 V N -0.669 119.199 119.914 -0.077 0.000 2.270 136 V HA -0.196 3.924 4.120 0.001 0.000 0.245 136 V C 2.237 178.250 176.094 -0.136 0.000 1.043 136 V CA 2.053 64.249 62.300 -0.174 0.000 1.014 136 V CB -0.746 30.847 31.823 -0.383 0.000 0.645 136 V HN 0.417 nan 8.190 nan 0.000 0.447 137 F N 0.841 120.803 119.950 0.020 0.000 2.134 137 F HA -0.159 4.368 4.527 0.001 0.000 0.299 137 F C 2.325 178.136 175.800 0.018 0.000 1.097 137 F CA 1.573 59.584 58.000 0.018 0.000 1.264 137 F CB -0.861 38.151 39.000 0.019 0.000 1.001 137 F HN 0.221 nan 8.300 nan 0.000 0.479 138 D N -0.215 120.302 120.400 0.195 0.000 2.144 138 D HA -0.183 4.457 4.640 0.001 0.000 0.199 138 D C 1.826 178.177 176.300 0.085 0.000 0.984 138 D CA 1.438 55.508 54.000 0.118 0.000 0.834 138 D CB -0.563 40.291 40.800 0.090 0.000 0.955 138 D HN 0.277 nan 8.370 nan 0.000 0.465 139 D N 0.168 120.612 120.400 0.073 0.000 2.219 139 D HA -0.053 4.587 4.640 0.001 0.000 0.205 139 D C 2.079 178.417 176.300 0.064 0.000 0.970 139 D CA 0.335 54.373 54.000 0.063 0.000 0.851 139 D CB -0.081 40.755 40.800 0.061 0.000 0.943 139 D HN 0.157 nan 8.370 nan 0.000 0.488 140 I N -0.316 120.296 120.570 0.070 0.000 2.335 140 I HA -0.228 3.942 4.170 0.001 0.000 0.251 140 I C 1.841 177.987 176.117 0.048 0.000 1.129 140 I CA 0.655 61.993 61.300 0.063 0.000 1.402 140 I CB -0.024 38.028 38.000 0.085 0.000 1.069 140 I HN 0.034 nan 8.210 nan 0.000 0.424 141 V N -0.378 119.567 119.914 0.052 0.000 2.992 141 V HA -0.085 4.036 4.120 0.001 0.000 0.250 141 V C 2.289 178.399 176.094 0.026 0.000 1.090 141 V CA 1.725 64.046 62.300 0.034 0.000 1.101 141 V CB -0.693 31.151 31.823 0.036 0.000 0.743 141 V HN 0.533 nan 8.190 nan 0.000 0.468 142 T N -2.730 111.844 114.554 0.033 0.000 3.037 142 T HA 0.062 4.412 4.350 0.001 0.000 0.252 142 T C 1.027 175.742 174.700 0.024 0.000 1.073 142 T CA -0.009 62.108 62.100 0.027 0.000 1.091 142 T CB -0.313 68.575 68.868 0.033 0.000 0.935 142 T HN 0.346 nan 8.240 nan 0.000 0.488 143 N N 2.337 121.056 118.700 0.032 0.000 2.440 143 N HA -0.017 4.724 4.740 0.001 0.000 0.265 143 N C 0.636 176.140 175.510 -0.010 0.000 1.239 143 N CA 0.284 53.351 53.050 0.029 0.000 0.909 143 N CB 0.960 39.483 38.487 0.060 0.000 1.066 143 N HN 0.468 nan 8.380 nan 0.000 0.474 144 E N 2.299 122.484 120.200 -0.025 0.000 2.150 144 E HA -0.161 4.190 4.350 0.001 0.000 0.193 144 E C 1.295 177.837 176.600 -0.097 0.000 0.985 144 E CA 0.833 57.205 56.400 -0.047 0.000 0.814 144 E CB 0.216 29.896 29.700 -0.034 0.000 0.752 144 E HN 0.653 nan 8.360 nan 0.000 0.466 145 Q N 0.365 120.065 119.800 -0.166 0.000 2.079 145 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 145 Q C 2.316 178.183 176.000 -0.222 0.000 0.974 145 Q CA 1.017 56.658 55.803 -0.270 0.000 0.840 145 Q CB -0.104 28.194 28.738 -0.733 0.000 0.898 145 Q HN 0.408 nan 8.270 nan 0.000 0.430 146 I N 0.891 121.369 120.570 -0.154 0.000 2.233 146 I HA -0.230 3.941 4.170 0.001 0.000 0.243 146 I C 2.328 178.361 176.117 -0.140 0.000 1.093 146 I CA 0.856 62.043 61.300 -0.188 0.000 1.380 146 I CB -0.278 37.709 38.000 -0.023 0.000 1.067 146 I HN 0.119 nan 8.210 nan 0.000 0.413 147 Q N 0.976 120.728 119.800 -0.080 0.000 2.291 147 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 147 Q C 2.048 178.009 176.000 -0.064 0.000 0.976 147 Q CA 1.193 56.964 55.803 -0.054 0.000 0.875 147 Q CB -0.273 28.446 28.738 -0.031 0.000 0.927 147 Q HN 0.471 nan 8.270 nan 0.000 0.450 148 K N 0.254 120.598 120.400 -0.093 0.000 2.152 148 K HA -0.154 4.167 4.320 0.001 0.000 0.206 148 K C 1.943 178.494 176.600 -0.081 0.000 1.048 148 K CA 1.223 57.460 56.287 -0.083 0.000 0.933 148 K CB 0.146 32.589 32.500 -0.096 0.000 0.721 148 K HN 0.020 nan 8.250 nan 0.000 0.447 149 R N -0.838 119.597 120.500 -0.110 0.000 2.206 149 R HA 0.173 4.513 4.340 0.001 0.000 0.198 149 R C 2.020 178.306 176.300 -0.024 0.000 0.986 149 R CA 0.734 56.790 56.100 -0.073 0.000 1.029 149 R CB -0.132 30.101 30.300 -0.112 0.000 0.966 149 R HN 0.086 nan 8.270 nan 0.000 0.487 150 A N 2.148 124.951 122.820 -0.027 0.000 1.873 150 A HA -0.254 4.067 4.320 0.001 0.000 0.218 150 A C 2.048 179.635 177.584 0.005 0.000 1.193 150 A CA 1.953 53.981 52.037 -0.014 0.000 0.629 150 A CB -0.551 18.437 19.000 -0.021 0.000 0.826 150 A HN 0.424 nan 8.150 nan 0.000 0.447 151 E N 0.488 120.685 120.200 -0.004 0.000 2.160 151 E HA -0.133 4.218 4.350 0.001 0.000 0.195 151 E C 1.963 178.568 176.600 0.008 0.000 0.991 151 E CA 1.726 58.126 56.400 0.000 0.000 0.810 151 E CB -0.886 28.807 29.700 -0.011 0.000 0.742 151 E HN 0.432 nan 8.360 nan 0.000 0.466 152 G N 1.554 110.364 108.800 0.015 0.000 2.404 152 G HA2 -0.163 3.798 3.960 0.001 0.000 0.215 152 G HA3 -0.163 3.798 3.960 0.001 0.000 0.215 152 G C 1.841 176.815 174.900 0.123 0.000 1.174 152 G CA 1.094 46.220 45.100 0.043 0.000 0.780 152 G HN 0.284 nan 8.290 nan 0.000 0.537 153 I N 1.775 122.410 120.570 0.109 0.000 2.142 153 I HA -0.215 3.955 4.170 0.001 0.000 0.240 153 I C 3.230 179.463 176.117 0.192 0.000 1.078 153 I CA 1.723 63.104 61.300 0.135 0.000 1.343 153 I CB -0.297 37.749 38.000 0.077 0.000 1.046 153 I HN 0.334 nan 8.210 nan 0.000 0.405 154 S N -0.636 115.167 115.700 0.171 0.000 2.382 154 S HA -0.205 4.265 4.470 0.001 0.000 0.228 154 S C 2.150 176.845 174.600 0.159 0.000 1.027 154 S CA 1.417 59.744 58.200 0.211 0.000 0.991 154 S CB -0.690 62.576 63.200 0.110 0.000 0.823 154 S HN 0.388 nan 8.310 nan 0.000 0.469 155 S N 0.416 116.155 115.700 0.064 0.000 2.374 155 S HA -0.150 4.320 4.470 0.001 0.000 0.227 155 S C 1.605 176.164 174.600 -0.068 0.000 1.037 155 S CA 1.445 59.624 58.200 -0.035 0.000 1.024 155 S CB -0.697 62.425 63.200 -0.130 0.000 0.861 155 S HN 0.676 nan 8.310 nan 0.000 0.456 156 Y N -0.038 120.254 120.300 -0.014 0.000 2.145 156 Y HA -0.107 4.443 4.550 0.001 0.000 0.286 156 Y C 2.186 178.064 175.900 -0.036 0.000 1.145 156 Y CA 1.790 59.849 58.100 -0.069 0.000 1.148 156 Y CB -0.733 37.622 38.460 -0.174 0.000 0.981 156 Y HN 0.324 nan 8.280 nan 0.000 0.507 157 Y N 0.285 120.669 120.300 0.139 0.000 2.114 157 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 157 Y C 2.270 178.192 175.900 0.037 0.000 1.143 157 Y CA 1.543 59.683 58.100 0.066 0.000 1.135 157 Y CB -0.831 37.647 38.460 0.029 0.000 0.980 157 Y HN 0.097 nan 8.280 nan 0.000 0.499 158 D N 0.030 120.549 120.400 0.198 0.000 2.116 158 D HA -0.188 4.452 4.640 0.001 0.000 0.193 158 D C 1.977 178.326 176.300 0.082 0.000 0.998 158 D CA 1.691 55.752 54.000 0.102 0.000 0.836 158 D CB -0.384 40.453 40.800 0.062 0.000 0.951 158 D HN 0.465 nan 8.370 nan 0.000 0.449 159 E N -0.278 119.956 120.200 0.057 0.000 2.077 159 E HA -0.161 4.190 4.350 0.001 0.000 0.193 159 E C 2.075 178.720 176.600 0.075 0.000 0.989 159 E CA 0.373 56.798 56.400 0.041 0.000 0.800 159 E CB -0.111 29.578 29.700 -0.019 0.000 0.746 159 E HN 0.121 nan 8.360 nan 0.000 0.452 160 L N 1.094 122.374 121.223 0.095 0.000 2.017 160 L HA -0.157 4.184 4.340 0.001 0.000 0.208 160 L C 2.028 178.965 176.870 0.111 0.000 1.073 160 L CA 1.529 56.431 54.840 0.104 0.000 0.745 160 L CB -0.298 41.831 42.059 0.117 0.000 0.894 160 L HN 0.109 nan 8.230 nan 0.000 0.432 161 I N -0.404 120.235 120.570 0.113 0.000 2.163 161 I HA -0.311 3.859 4.170 0.001 0.000 0.243 161 I C 2.605 178.777 176.117 0.091 0.000 1.085 161 I CA 1.851 63.205 61.300 0.090 0.000 1.347 161 I CB -0.386 37.653 38.000 0.066 0.000 1.044 161 I HN 0.448 nan 8.210 nan 0.000 0.408 162 E N 0.781 121.043 120.200 0.103 0.000 2.047 162 E HA -0.247 4.103 4.350 0.001 0.000 0.191 162 E C 2.379 179.123 176.600 0.241 0.000 0.987 162 E CA 1.166 57.648 56.400 0.137 0.000 0.799 162 E CB -0.042 29.756 29.700 0.163 0.000 0.752 162 E HN 0.361 nan 8.360 nan 0.000 0.449 163 M N 0.296 120.026 119.600 0.217 0.000 2.358 163 M HA -0.127 4.353 4.480 0.001 0.000 0.264 163 M C 1.863 178.298 176.300 0.225 0.000 1.064 163 M CA 1.178 56.616 55.300 0.229 0.000 1.093 163 M CB 0.003 32.669 32.600 0.110 0.000 1.401 163 M HN 0.140 nan 8.290 nan 0.000 0.440 164 T N -0.307 114.351 114.554 0.173 0.000 2.896 164 T HA -0.049 4.302 4.350 0.001 0.000 0.263 164 T C 1.839 176.630 174.700 0.153 0.000 1.050 164 T CA 1.483 63.678 62.100 0.159 0.000 1.140 164 T CB 0.024 68.958 68.868 0.111 0.000 0.877 164 T HN 0.396 nan 8.240 nan 0.000 0.457 165 S N 0.596 116.376 115.700 0.133 0.000 2.355 165 S HA -0.066 4.405 4.470 0.001 0.000 0.222 165 S C 1.747 176.383 174.600 0.060 0.000 1.031 165 S CA 1.016 59.259 58.200 0.071 0.000 0.993 165 S CB -0.491 62.672 63.200 -0.062 0.000 0.859 165 S HN 0.505 nan 8.310 nan 0.000 0.453 166 Y N 0.113 120.492 120.300 0.130 0.000 2.165 166 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 166 Y C 2.208 178.211 175.900 0.172 0.000 1.155 166 Y CA 1.291 59.464 58.100 0.122 0.000 1.164 166 Y CB -0.573 37.958 38.460 0.117 0.000 0.978 166 Y HN 0.393 nan 8.280 nan 0.000 0.513 167 W N 0.538 121.929 121.300 0.152 0.000 2.333 167 W HA -0.218 4.442 4.660 0.001 0.000 0.316 167 W C 2.348 178.935 176.519 0.113 0.000 1.215 167 W CA 2.366 59.763 57.345 0.088 0.000 1.278 167 W CB -1.061 28.405 29.460 0.011 0.000 1.154 167 W HN 0.213 nan 8.180 nan 0.000 0.486 168 H N -1.124 117.969 119.070 0.037 0.000 2.353 168 H HA -0.188 4.368 4.556 0.001 0.000 0.300 168 H C 2.036 177.274 175.328 -0.150 0.000 1.090 168 H CA 1.556 57.486 56.048 -0.198 0.000 1.327 168 H CB -0.128 29.625 29.762 -0.016 0.000 1.383 168 H HN 0.087 nan 8.280 nan 0.000 0.508 169 L N -0.154 121.104 121.223 0.060 0.000 2.049 169 L HA -0.079 4.261 4.340 0.001 0.000 0.203 169 L C 2.051 178.881 176.870 -0.068 0.000 1.074 169 L CA 1.462 56.294 54.840 -0.014 0.000 0.749 169 L CB -0.370 41.671 42.059 -0.031 0.000 0.907 169 L HN 0.266 nan 8.230 nan 0.000 0.439 170 L N -2.136 119.042 121.223 -0.074 0.000 2.408 170 L HA 0.392 4.732 4.340 0.001 0.000 0.215 170 L C 1.168 177.888 176.870 -0.250 0.000 1.081 170 L CA 0.385 55.058 54.840 -0.277 0.000 0.840 170 L CB -0.682 41.129 42.059 -0.415 0.000 1.002 170 L HN 0.391 nan 8.230 nan 0.000 0.468 171 G N 1.031 109.813 108.800 -0.030 0.000 2.782 171 G HA2 -0.212 3.749 3.960 0.001 0.000 0.228 171 G HA3 -0.212 3.749 3.960 0.001 0.000 0.228 171 G C -0.453 174.655 174.900 0.346 0.000 1.372 171 G CA -0.647 44.506 45.100 0.088 0.000 0.862 171 G HN 0.232 nan 8.290 nan 0.000 0.547 172 E N 0.372 120.782 120.200 0.351 0.000 2.390 172 E HA 0.471 4.821 4.350 0.001 0.000 0.261 172 E C 0.845 177.598 176.600 0.256 0.000 1.076 172 E CA 0.840 57.426 56.400 0.310 0.000 0.905 172 E CB 0.866 30.698 29.700 0.220 0.000 0.984 172 E HN 2.093 nan 8.360 nan 0.000 0.427 173 G N 0.925 109.779 108.800 0.090 0.000 2.498 173 G HA2 -0.190 3.771 3.960 0.001 0.000 0.651 173 G HA3 -0.190 3.771 3.960 0.001 0.000 0.651 173 G C -0.461 174.236 174.900 -0.340 0.000 1.284 173 G CA -0.426 44.597 45.100 -0.127 0.000 0.950 173 G HN 0.525 nan 8.290 nan 0.000 0.511 174 T N 0.505 114.819 114.554 -0.399 0.000 2.882 174 T HA 0.666 5.017 4.350 0.001 0.000 0.287 174 T C -0.206 174.151 174.700 -0.572 0.000 0.992 174 T CA -0.199 61.701 62.100 -0.332 0.000 1.076 174 T CB 0.261 69.037 68.868 -0.153 0.000 0.961 174 T HN 0.627 nan 8.240 nan 0.000 0.490 175 H N 1.704 120.790 119.070 0.026 0.000 2.980 175 H HA 0.310 4.866 4.556 0.001 0.000 0.367 175 H C -0.547 174.802 175.328 0.035 0.000 1.206 175 H CA -0.708 55.364 56.048 0.039 0.000 1.126 175 H CB 1.660 31.461 29.762 0.065 0.000 1.838 175 H HN 0.508 nan 8.280 nan 0.000 0.552 176 T N 2.097 116.749 114.554 0.165 0.000 2.794 176 T HA 0.239 4.589 4.350 0.001 0.000 0.304 176 T C 0.369 175.131 174.700 0.102 0.000 0.973 176 T CA -0.521 61.639 62.100 0.101 0.000 0.972 176 T CB -0.206 68.704 68.868 0.071 0.000 0.952 176 T HN 0.156 nan 8.240 nan 0.000 0.509 177 V N 4.895 124.869 119.914 0.100 0.000 2.294 177 V HA 0.285 4.406 4.120 0.001 0.000 0.272 177 V C 0.529 176.667 176.094 0.074 0.000 1.027 177 V CA -0.841 61.521 62.300 0.104 0.000 0.823 177 V CB -0.305 31.609 31.823 0.151 0.000 1.030 177 V HN 1.049 nan 8.190 nan 0.000 0.457 178 N N 4.289 123.025 118.700 0.059 0.000 2.756 178 N HA -0.227 4.514 4.740 0.001 0.000 0.248 178 N C 1.168 176.700 175.510 0.037 0.000 1.062 178 N CA 0.475 53.551 53.050 0.044 0.000 0.696 178 N CB -0.909 37.604 38.487 0.044 0.000 0.946 178 N HN 1.204 nan 8.380 nan 0.000 0.548 179 G N -1.487 107.335 108.800 0.037 0.000 2.304 179 G HA2 -0.398 3.562 3.960 0.001 0.000 0.252 179 G HA3 -0.398 3.562 3.960 0.001 0.000 0.252 179 G C 0.399 175.315 174.900 0.027 0.000 1.014 179 G CA 1.030 46.148 45.100 0.029 0.000 0.619 179 G HN 0.402 nan 8.290 nan 0.000 0.525 180 K N 1.473 121.892 120.400 0.031 0.000 2.120 180 K HA 0.614 4.934 4.320 0.001 0.000 0.245 180 K C 0.591 177.207 176.600 0.027 0.000 1.024 180 K CA 0.681 56.982 56.287 0.024 0.000 0.906 180 K CB 0.588 33.102 32.500 0.023 0.000 1.051 180 K HN 0.334 nan 8.250 nan 0.000 0.491 181 T N -1.098 113.463 114.554 0.011 0.000 2.797 181 T HA 0.620 4.971 4.350 0.001 0.000 0.279 181 T C -0.738 173.957 174.700 -0.008 0.000 0.991 181 T CA -0.978 61.125 62.100 0.006 0.000 0.979 181 T CB 1.063 69.925 68.868 -0.011 0.000 0.943 181 T HN 0.098 nan 8.240 nan 0.000 0.444 182 V N 2.638 122.553 119.914 0.002 0.000 2.588 182 V HA 0.520 4.640 4.120 0.001 0.000 0.304 182 V C 0.019 176.100 176.094 -0.021 0.000 1.042 182 V CA -0.780 61.497 62.300 -0.039 0.000 0.877 182 V CB 2.175 33.955 31.823 -0.071 0.000 0.996 182 V HN 1.065 nan 8.190 nan 0.000 0.425 183 T N 4.255 118.777 114.554 -0.054 0.000 2.743 183 T HA 0.482 4.833 4.350 0.001 0.000 0.292 183 T C -0.269 174.426 174.700 -0.008 0.000 0.972 183 T CA -0.239 61.841 62.100 -0.033 0.000 0.967 183 T CB 1.168 70.008 68.868 -0.047 0.000 0.926 183 T HN 0.369 nan 8.240 nan 0.000 0.459 184 V N 3.725 123.685 119.914 0.078 0.000 2.350 184 V HA 0.570 4.691 4.120 0.001 0.000 0.276 184 V C 0.265 176.414 176.094 0.092 0.000 1.028 184 V CA -0.592 61.782 62.300 0.125 0.000 0.860 184 V CB 1.437 33.431 31.823 0.284 0.000 0.990 184 V HN 0.860 nan 8.190 nan 0.000 0.453 185 S N 4.239 119.950 115.700 0.017 0.000 2.519 185 S HA 0.438 4.909 4.470 0.001 0.000 0.309 185 S C 0.403 174.921 174.600 -0.138 0.000 1.100 185 S CA -0.624 57.555 58.200 -0.035 0.000 1.059 185 S CB 1.502 64.669 63.200 -0.055 0.000 1.008 185 S HN 0.631 nan 8.310 nan 0.000 0.478 186 L N 5.785 126.901 121.223 -0.180 0.000 2.217 186 L HA 0.247 4.587 4.340 0.001 0.000 0.211 186 L C 2.315 178.927 176.870 -0.431 0.000 1.107 186 L CA 1.671 56.252 54.840 -0.431 0.000 0.783 186 L CB -0.613 41.239 42.059 -0.344 0.000 0.919 186 L HN 0.847 nan 8.230 nan 0.000 0.442 187 R N -0.348 120.002 120.500 -0.249 0.000 2.066 187 R HA -0.157 4.183 4.340 0.001 0.000 0.232 187 R C 2.142 178.328 176.300 -0.191 0.000 1.131 187 R CA 1.833 57.811 56.100 -0.204 0.000 0.955 187 R CB -0.180 30.046 30.300 -0.123 0.000 0.851 187 R HN 0.482 nan 8.270 nan 0.000 0.432 188 E N 0.271 120.379 120.200 -0.154 0.000 2.077 188 E HA -0.221 4.129 4.350 0.001 0.000 0.193 188 E C 1.945 178.463 176.600 -0.136 0.000 0.989 188 E CA 1.200 57.533 56.400 -0.113 0.000 0.800 188 E CB -0.140 29.510 29.700 -0.082 0.000 0.746 188 E HN 0.199 nan 8.360 nan 0.000 0.452 189 L N 1.693 122.780 121.223 -0.227 0.000 2.083 189 L HA -0.194 4.146 4.340 0.001 0.000 0.209 189 L C 1.789 178.504 176.870 -0.260 0.000 1.083 189 L CA 1.829 56.514 54.840 -0.259 0.000 0.752 189 L CB -0.111 41.666 42.059 -0.471 0.000 0.899 189 L HN -0.080 nan 8.230 nan 0.000 0.433 190 K N -0.856 119.294 120.400 -0.417 0.000 2.211 190 K HA -0.168 4.152 4.320 0.001 0.000 0.203 190 K C 2.144 178.720 176.600 -0.039 0.000 1.050 190 K CA 1.057 57.175 56.287 -0.282 0.000 0.945 190 K CB -0.068 32.220 32.500 -0.352 0.000 0.732 190 K HN 0.309 nan 8.250 nan 0.000 0.451 191 K N 0.958 121.330 120.400 -0.047 0.000 2.031 191 K HA -0.074 4.247 4.320 0.001 0.000 0.205 191 K C 1.983 178.639 176.600 0.094 0.000 1.049 191 K CA 0.958 57.268 56.287 0.038 0.000 0.939 191 K CB 0.186 32.689 32.500 0.006 0.000 0.717 191 K HN -0.092 nan 8.250 nan 0.000 0.438 192 K N 1.034 121.464 120.400 0.051 0.000 2.074 192 K HA -0.195 4.126 4.320 0.001 0.000 0.209 192 K C 2.140 178.791 176.600 0.085 0.000 1.048 192 K CA 1.063 57.397 56.287 0.079 0.000 0.926 192 K CB -0.520 32.010 32.500 0.050 0.000 0.713 192 K HN 0.121 nan 8.250 nan 0.000 0.444 193 L N 0.074 121.342 121.223 0.074 0.000 1.994 193 L HA -0.187 4.154 4.340 0.001 0.000 0.208 193 L C 2.375 179.235 176.870 -0.017 0.000 1.071 193 L CA 1.611 56.460 54.840 0.015 0.000 0.745 193 L CB -0.781 41.295 42.059 0.028 0.000 0.892 193 L HN 0.123 nan 8.230 nan 0.000 0.431 194 Y N -0.662 119.610 120.300 -0.046 0.000 2.128 194 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 194 Y C 2.276 178.159 175.900 -0.028 0.000 1.154 194 Y CA 1.988 60.070 58.100 -0.030 0.000 1.149 194 Y CB -0.281 38.176 38.460 -0.005 0.000 0.976 194 Y HN 0.189 nan 8.280 nan 0.000 0.505 195 L N -0.789 120.462 121.223 0.048 0.000 2.046 195 L HA -0.230 4.110 4.340 0.001 0.000 0.208 195 L C 2.866 179.573 176.870 -0.271 0.000 1.077 195 L CA 1.639 56.456 54.840 -0.040 0.000 0.747 195 L CB -1.694 40.484 42.059 0.198 0.000 0.896 195 L HN 0.509 nan 8.230 nan 0.000 0.432 196 C N -0.845 118.372 119.300 -0.138 0.000 2.432 196 C HA -0.167 4.293 4.460 0.001 0.000 0.277 196 C C 2.803 177.594 174.990 -0.333 0.000 1.249 196 C CA 0.452 59.323 59.018 -0.246 0.000 1.725 196 C CB -0.851 26.808 27.740 -0.135 0.000 2.028 196 C HN 0.443 nan 8.230 nan 0.000 0.477 197 L N 0.184 121.263 121.223 -0.241 0.000 2.079 197 L HA -0.103 4.238 4.340 0.001 0.000 0.210 197 L C 2.454 179.204 176.870 -0.200 0.000 1.081 197 L CA 1.988 56.725 54.840 -0.171 0.000 0.752 197 L CB -0.979 40.978 42.059 -0.170 0.000 0.896 197 L HN 0.336 nan 8.230 nan 0.000 0.433 198 M N -1.591 117.828 119.600 -0.303 0.000 2.117 198 M HA -0.177 4.303 4.480 0.001 0.000 0.262 198 M C 2.590 178.707 176.300 -0.305 0.000 1.065 198 M CA 1.643 56.819 55.300 -0.206 0.000 1.114 198 M CB -0.394 32.090 32.600 -0.192 0.000 1.361 198 M HN 0.210 nan 8.290 nan 0.000 0.408 199 S N -0.974 114.425 115.700 -0.502 0.000 2.368 199 S HA -0.097 4.374 4.470 0.001 0.000 0.224 199 S C 1.815 176.202 174.600 -0.354 0.000 1.029 199 S CA 1.450 59.298 58.200 -0.587 0.000 0.988 199 S CB -0.368 62.267 63.200 -0.942 0.000 0.838 199 S HN 0.355 nan 8.310 nan 0.000 0.462 200 V N 2.137 121.898 119.914 -0.255 0.000 2.515 200 V HA -0.102 4.019 4.120 0.001 0.000 0.250 200 V C 2.326 178.446 176.094 0.044 0.000 1.058 200 V CA 1.998 64.272 62.300 -0.042 0.000 1.064 200 V CB -1.042 30.829 31.823 0.081 0.000 0.675 200 V HN 0.582 nan 8.190 nan 0.000 0.461 201 N N 0.544 119.236 118.700 -0.014 0.000 2.188 201 N HA -0.119 4.621 4.740 0.001 0.000 0.184 201 N C 1.743 177.229 175.510 -0.041 0.000 1.018 201 N CA 1.428 54.510 53.050 0.054 0.000 0.858 201 N CB -0.245 38.317 38.487 0.125 0.000 0.989 201 N HN 0.403 nan 8.380 nan 0.000 0.426 202 A N 0.312 122.913 122.820 -0.364 0.000 1.930 202 A HA -0.052 4.269 4.320 0.001 0.000 0.217 202 A C 2.047 179.521 177.584 -0.182 0.000 1.175 202 A CA 1.251 52.948 52.037 -0.567 0.000 0.627 202 A CB -0.802 17.610 19.000 -0.981 0.000 0.815 202 A HN 0.434 nan 8.150 nan 0.000 0.443 203 L N 0.248 121.419 121.223 -0.087 0.000 1.994 203 L HA -0.133 4.208 4.340 0.001 0.000 0.208 203 L C 1.916 178.912 176.870 0.209 0.000 1.071 203 L CA 2.648 57.512 54.840 0.041 0.000 0.745 203 L CB -1.168 40.933 42.059 0.071 0.000 0.892 203 L HN 0.502 nan 8.230 nan 0.000 0.431 204 E N -0.074 120.297 120.200 0.286 0.000 2.107 204 E HA -0.052 4.299 4.350 0.001 0.000 0.191 204 E C 2.102 178.962 176.600 0.432 0.000 0.982 204 E CA 0.957 57.600 56.400 0.406 0.000 0.809 204 E CB -0.229 29.717 29.700 0.409 0.000 0.756 204 E HN 0.677 nan 8.360 nan 0.000 0.459 205 A N 0.501 123.492 122.820 0.286 0.000 1.975 205 A HA 0.015 4.336 4.320 0.001 0.000 0.215 205 A C 1.943 179.630 177.584 0.172 0.000 1.170 205 A CA 0.775 52.936 52.037 0.208 0.000 0.656 205 A CB 0.003 19.084 19.000 0.135 0.000 0.821 205 A HN 0.086 nan 8.150 nan 0.000 0.449 206 I N -2.356 118.315 120.570 0.170 0.000 3.523 206 I HA 0.039 4.209 4.170 0.001 0.000 0.244 206 I C 2.391 178.605 176.117 0.162 0.000 1.110 206 I CA -0.057 61.323 61.300 0.133 0.000 1.517 206 I CB -0.348 37.681 38.000 0.049 0.000 1.505 206 I HN 0.066 nan 8.210 nan 0.000 0.460 207 R N 0.634 121.185 120.500 0.084 0.000 2.113 207 R HA -0.212 4.128 4.340 0.001 0.000 0.244 207 R C 2.262 178.524 176.300 -0.063 0.000 1.142 207 R CA 1.946 58.068 56.100 0.036 0.000 0.953 207 R CB -0.567 29.715 30.300 -0.029 0.000 0.860 207 R HN 0.182 nan 8.270 nan 0.000 0.438 208 F N -0.527 119.357 119.950 -0.110 0.000 2.234 208 F HA -0.117 4.411 4.527 0.001 0.000 0.299 208 F C 1.849 177.065 175.800 -0.973 0.000 1.087 208 F CA 1.075 58.779 58.000 -0.493 0.000 1.340 208 F CB -0.212 38.505 39.000 -0.472 0.000 1.031 208 F HN -0.023 nan 8.300 nan 0.000 0.500 209 Y N -1.222 118.923 120.300 -0.259 0.000 2.373 209 Y HA -0.143 4.407 4.550 0.001 0.000 0.293 209 Y C 2.350 178.388 175.900 0.230 0.000 1.129 209 Y CA 0.910 59.001 58.100 -0.015 0.000 1.226 209 Y CB -0.816 37.809 38.460 0.275 0.000 1.000 209 Y HN -0.199 nan 8.280 nan 0.000 0.549 210 V N -0.471 119.627 119.914 0.307 0.000 2.343 210 V HA -0.290 3.831 4.120 0.001 0.000 0.247 210 V C 2.408 178.631 176.094 0.215 0.000 1.051 210 V CA 2.058 64.567 62.300 0.348 0.000 1.036 210 V CB -1.031 30.960 31.823 0.281 0.000 0.654 210 V HN 0.557 nan 8.190 nan 0.000 0.451 211 S N 0.028 115.767 115.700 0.064 0.000 2.383 211 S HA -0.157 4.314 4.470 0.001 0.000 0.227 211 S C 1.934 176.592 174.600 0.097 0.000 1.026 211 S CA 1.217 59.448 58.200 0.051 0.000 0.981 211 S CB -0.616 62.538 63.200 -0.076 0.000 0.818 211 S HN 0.405 nan 8.310 nan 0.000 0.472 212 F N 2.783 122.750 119.950 0.028 0.000 2.171 212 F HA 0.201 4.729 4.527 0.001 0.000 0.300 212 F C 2.912 178.644 175.800 -0.114 0.000 1.090 212 F CA -0.209 57.681 58.000 -0.183 0.000 1.293 212 F CB -1.535 37.471 39.000 0.011 0.000 1.013 212 F HN 0.345 nan 8.300 nan 0.000 0.486 213 A N -0.363 122.605 122.820 0.246 0.000 1.883 213 A HA -0.232 4.088 4.320 0.001 0.000 0.217 213 A C 2.402 180.113 177.584 0.212 0.000 1.186 213 A CA 2.059 54.188 52.037 0.154 0.000 0.624 213 A CB -1.467 17.486 19.000 -0.078 0.000 0.822 213 A HN 0.468 nan 8.150 nan 0.000 0.444 214 C N -0.677 118.719 119.300 0.160 0.000 2.446 214 C HA -0.021 4.439 4.460 0.001 0.000 0.277 214 C C 3.203 178.333 174.990 0.233 0.000 1.275 214 C CA 0.971 60.095 59.018 0.177 0.000 1.727 214 C CB -1.347 26.479 27.740 0.142 0.000 2.010 214 C HN 0.613 nan 8.230 nan 0.000 0.486 215 S N 1.430 117.168 115.700 0.062 0.000 2.359 215 S HA -0.122 4.349 4.470 0.001 0.000 0.224 215 S C 1.380 175.928 174.600 -0.086 0.000 1.035 215 S CA 1.596 59.774 58.200 -0.037 0.000 1.018 215 S CB -0.473 62.513 63.200 -0.356 0.000 0.876 215 S HN 0.548 nan 8.310 nan 0.000 0.448 216 F N 1.758 121.678 119.950 -0.049 0.000 2.502 216 F HA 0.232 4.760 4.527 0.001 0.000 0.298 216 F C 2.396 177.969 175.800 -0.378 0.000 1.111 216 F CA -0.226 57.511 58.000 -0.438 0.000 1.445 216 F CB -1.113 37.633 39.000 -0.424 0.000 1.081 216 F HN 0.169 nan 8.300 nan 0.000 0.558 217 A N -0.314 122.532 122.820 0.042 0.000 1.930 217 A HA -0.136 4.184 4.320 0.001 0.000 0.217 217 A C 2.004 179.406 177.584 -0.303 0.000 1.175 217 A CA 1.290 53.195 52.037 -0.220 0.000 0.627 217 A CB -1.172 17.781 19.000 -0.078 0.000 0.815 217 A HN 0.284 nan 8.150 nan 0.000 0.443 218 F N 0.108 120.005 119.950 -0.088 0.000 2.163 218 F HA -0.007 4.520 4.527 0.001 0.000 0.297 218 F C 2.779 178.499 175.800 -0.134 0.000 1.094 218 F CA 0.923 58.876 58.000 -0.079 0.000 1.290 218 F CB -0.496 38.509 39.000 0.008 0.000 1.017 218 F HN 0.247 nan 8.300 nan 0.000 0.483 219 A N -0.138 122.668 122.820 -0.023 0.000 1.933 219 A HA -0.176 4.144 4.320 0.001 0.000 0.218 219 A C 2.200 179.757 177.584 -0.045 0.000 1.175 219 A CA 1.603 53.556 52.037 -0.139 0.000 0.628 219 A CB -0.571 18.059 19.000 -0.616 0.000 0.814 219 A HN 0.257 nan 8.150 nan 0.000 0.444 220 E N 0.027 120.128 120.200 -0.164 0.000 2.118 220 E HA -0.176 4.175 4.350 0.001 0.000 0.195 220 E C 1.882 178.421 176.600 -0.102 0.000 0.992 220 E CA 1.054 57.373 56.400 -0.135 0.000 0.804 220 E CB -0.267 29.104 29.700 -0.549 0.000 0.741 220 E HN 0.626 nan 8.360 nan 0.000 0.458 221 R N 0.561 120.994 120.500 -0.111 0.000 2.313 221 R HA 0.032 4.373 4.340 0.001 0.000 0.199 221 R C 0.050 176.344 176.300 -0.009 0.000 0.958 221 R CA 0.083 56.143 56.100 -0.066 0.000 1.047 221 R CB 0.033 30.293 30.300 -0.068 0.000 0.955 221 R HN 0.160 nan 8.270 nan 0.000 0.481 222 E N 0.242 120.455 120.200 0.022 0.000 2.513 222 E HA -0.215 4.136 4.350 0.001 0.000 0.257 222 E C -0.928 175.691 176.600 0.031 0.000 1.098 222 E CA 0.382 56.809 56.400 0.045 0.000 0.752 222 E CB -1.317 28.403 29.700 0.033 0.000 1.324 222 E HN 0.331 nan 8.360 nan 0.000 0.403 223 L N -0.436 120.810 121.223 0.038 0.000 2.341 223 L HA 0.504 4.845 4.340 0.001 0.000 0.267 223 L C 0.634 177.497 176.870 -0.011 0.000 1.009 223 L CA -1.344 53.503 54.840 0.012 0.000 0.819 223 L CB 1.012 43.100 42.059 0.048 0.000 1.323 223 L HN 0.072 nan 8.230 nan 0.000 0.425 224 M N 0.822 120.365 119.600 -0.094 0.000 2.249 224 M HA -0.204 4.276 4.480 0.001 0.000 0.198 224 M C 0.819 177.110 176.300 -0.014 0.000 0.394 224 M CA 0.625 55.850 55.300 -0.125 0.000 0.427 224 M CB -1.246 31.190 32.600 -0.273 0.000 1.307 224 M HN 0.647 nan 8.290 nan 0.000 0.924 225 E N -1.659 118.549 120.200 0.013 0.000 2.274 225 E HA -0.006 4.345 4.350 0.001 0.000 0.194 225 E C 1.940 178.580 176.600 0.067 0.000 0.996 225 E CA 0.896 57.335 56.400 0.065 0.000 0.840 225 E CB -0.001 29.746 29.700 0.079 0.000 0.772 225 E HN 0.848 nan 8.360 nan 0.000 0.491 226 G N 1.552 110.373 108.800 0.033 0.000 2.396 226 G HA2 -0.264 3.697 3.960 0.001 0.000 0.214 226 G HA3 -0.264 3.697 3.960 0.001 0.000 0.214 226 G C 1.407 176.337 174.900 0.050 0.000 1.166 226 G CA 0.472 45.594 45.100 0.037 0.000 0.793 226 G HN 0.200 nan 8.290 nan 0.000 0.533 227 N N 1.383 120.113 118.700 0.051 0.000 2.084 227 N HA -0.131 4.610 4.740 0.001 0.000 0.190 227 N C 2.541 178.092 175.510 0.068 0.000 1.030 227 N CA 1.476 54.581 53.050 0.093 0.000 0.849 227 N CB -0.234 38.363 38.487 0.185 0.000 1.012 227 N HN 0.199 nan 8.380 nan 0.000 0.423 228 A N 1.462 124.323 122.820 0.069 0.000 1.917 228 A HA -0.219 4.101 4.320 0.001 0.000 0.219 228 A C 2.216 179.911 177.584 0.184 0.000 1.182 228 A CA 1.870 53.967 52.037 0.101 0.000 0.633 228 A CB -0.717 18.331 19.000 0.080 0.000 0.819 228 A HN 0.510 nan 8.150 nan 0.000 0.448 229 K N -0.554 119.922 120.400 0.125 0.000 2.097 229 K HA -0.040 4.281 4.320 0.001 0.000 0.205 229 K C 1.811 178.364 176.600 -0.078 0.000 1.050 229 K CA 1.401 57.725 56.287 0.062 0.000 0.938 229 K CB -0.274 32.255 32.500 0.047 0.000 0.718 229 K HN 0.511 nan 8.250 nan 0.000 0.442 230 I N 1.008 121.538 120.570 -0.067 0.000 2.202 230 I HA -0.256 3.914 4.170 0.001 0.000 0.242 230 I C 1.911 177.865 176.117 -0.272 0.000 1.091 230 I CA 0.649 61.840 61.300 -0.181 0.000 1.368 230 I CB -0.133 37.883 38.000 0.027 0.000 1.058 230 I HN 0.176 nan 8.210 nan 0.000 0.410 231 I N 1.130 121.623 120.570 -0.128 0.000 2.361 231 I HA -0.254 3.917 4.170 0.001 0.000 0.251 231 I C 2.639 178.626 176.117 -0.218 0.000 1.133 231 I CA 1.513 62.692 61.300 -0.202 0.000 1.413 231 I CB -1.385 36.432 38.000 -0.306 0.000 1.073 231 I HN 0.383 nan 8.210 nan 0.000 0.424 232 R N 1.607 122.120 120.500 0.021 0.000 2.092 232 R HA -0.087 4.254 4.340 0.001 0.000 0.231 232 R C 2.119 178.247 176.300 -0.286 0.000 1.119 232 R CA 1.304 57.440 56.100 0.060 0.000 0.970 232 R CB -0.797 29.608 30.300 0.176 0.000 0.864 232 R HN 0.255 nan 8.270 nan 0.000 0.440 233 L N 0.384 121.301 121.223 -0.510 0.000 2.093 233 L HA -0.054 4.286 4.340 0.001 0.000 0.208 233 L C 2.533 178.982 176.870 -0.701 0.000 1.085 233 L CA 1.128 55.450 54.840 -0.864 0.000 0.755 233 L CB -0.331 40.708 42.059 -1.700 0.000 0.904 233 L HN 0.230 nan 8.230 nan 0.000 0.435 234 I N -0.178 120.032 120.570 -0.600 0.000 2.179 234 I HA -0.296 3.874 4.170 0.001 0.000 0.242 234 I C 2.801 178.658 176.117 -0.434 0.000 1.088 234 I CA 1.196 62.207 61.300 -0.481 0.000 1.357 234 I CB -0.467 37.227 38.000 -0.510 0.000 1.051 234 I HN 0.219 nan 8.210 nan 0.000 0.409 235 A N 0.646 123.099 122.820 -0.612 0.000 1.908 235 A HA -0.252 4.068 4.320 0.001 0.000 0.218 235 A C 2.445 179.887 177.584 -0.238 0.000 1.181 235 A CA 1.508 53.142 52.037 -0.672 0.000 0.627 235 A CB -0.681 17.809 19.000 -0.851 0.000 0.818 235 A HN 0.307 nan 8.150 nan 0.000 0.445 236 R N -0.410 119.937 120.500 -0.255 0.000 2.159 236 R HA -0.173 4.168 4.340 0.001 0.000 0.237 236 R C 0.942 177.212 176.300 -0.050 0.000 1.131 236 R CA 1.855 57.822 56.100 -0.221 0.000 0.982 236 R CB -0.330 29.687 30.300 -0.471 0.000 0.868 236 R HN 0.515 nan 8.270 nan 0.000 0.453 237 D N -0.168 120.227 120.400 -0.008 0.000 2.162 237 D HA -0.111 4.530 4.640 0.001 0.000 0.205 237 D C 1.717 177.843 176.300 -0.289 0.000 0.964 237 D CA 0.774 54.816 54.000 0.071 0.000 0.847 237 D CB -0.174 40.804 40.800 0.297 0.000 0.988 237 D HN 0.140 nan 8.370 nan 0.000 0.480 238 E N 1.199 121.287 120.200 -0.186 0.000 2.118 238 E HA -0.143 4.208 4.350 0.001 0.000 0.195 238 E C 1.890 178.592 176.600 0.171 0.000 0.992 238 E CA 1.232 57.607 56.400 -0.042 0.000 0.804 238 E CB -0.289 29.520 29.700 0.180 0.000 0.741 238 E HN 0.187 nan 8.360 nan 0.000 0.458 239 A N 0.273 123.227 122.820 0.224 0.000 1.883 239 A HA -0.199 4.121 4.320 0.001 0.000 0.217 239 A C 2.277 179.980 177.584 0.199 0.000 1.186 239 A CA 1.651 53.847 52.037 0.265 0.000 0.624 239 A CB -0.781 18.360 19.000 0.235 0.000 0.822 239 A HN 0.324 nan 8.150 nan 0.000 0.444 240 L N -1.611 119.732 121.223 0.201 0.000 2.027 240 L HA -0.197 4.143 4.340 0.001 0.000 0.206 240 L C 2.597 179.644 176.870 0.294 0.000 1.074 240 L CA 1.713 56.687 54.840 0.224 0.000 0.745 240 L CB -0.993 41.291 42.059 0.374 0.000 0.898 240 L HN 0.567 nan 8.230 nan 0.000 0.433 241 H N -0.227 118.969 119.070 0.210 0.000 2.293 241 H HA -0.235 4.321 4.556 0.001 0.000 0.300 241 H C 2.372 177.658 175.328 -0.070 0.000 1.082 241 H CA 1.382 57.396 56.048 -0.056 0.000 1.308 241 H CB -0.066 29.664 29.762 -0.054 0.000 1.375 241 H HN 0.238 nan 8.280 nan 0.000 0.495 242 L N 0.760 122.110 121.223 0.212 0.000 2.021 242 L HA -0.235 4.105 4.340 0.001 0.000 0.215 242 L C 2.180 179.124 176.870 0.123 0.000 1.074 242 L CA 1.881 56.829 54.840 0.180 0.000 0.760 242 L CB -0.524 41.675 42.059 0.232 0.000 0.889 242 L HN 0.252 nan 8.230 nan 0.000 0.433 243 T N -0.261 114.356 114.554 0.105 0.000 2.759 243 T HA -0.141 4.210 4.350 0.001 0.000 0.269 243 T C 1.626 176.348 174.700 0.036 0.000 1.042 243 T CA 1.253 63.398 62.100 0.075 0.000 1.140 243 T CB -0.790 68.072 68.868 -0.011 0.000 0.864 243 T HN 0.691 nan 8.240 nan 0.000 0.455 244 G N 1.611 110.396 108.800 -0.024 0.000 2.418 244 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 244 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 244 G C 1.851 176.867 174.900 0.193 0.000 1.158 244 G CA 1.587 46.702 45.100 0.025 0.000 0.771 244 G HN 0.612 nan 8.290 nan 0.000 0.545 245 T N -1.374 113.251 114.554 0.118 0.000 2.951 245 T HA -0.032 4.318 4.350 0.001 0.000 0.268 245 T C 2.198 176.988 174.700 0.151 0.000 1.073 245 T CA 1.406 63.599 62.100 0.155 0.000 1.134 245 T CB -0.219 68.721 68.868 0.119 0.000 0.884 245 T HN 0.376 nan 8.240 nan 0.000 0.479 246 Q N 0.305 120.190 119.800 0.142 0.000 1.993 246 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 246 Q C 2.458 178.507 176.000 0.081 0.000 0.984 246 Q CA 1.721 57.583 55.803 0.099 0.000 0.837 246 Q CB -0.301 28.491 28.738 0.091 0.000 0.902 246 Q HN 0.728 nan 8.270 nan 0.000 0.423 247 H N -0.084 118.969 119.070 -0.028 0.000 2.352 247 H HA -0.141 4.415 4.556 0.001 0.000 0.299 247 H C 2.241 177.571 175.328 0.004 0.000 1.097 247 H CA 1.465 57.461 56.048 -0.087 0.000 1.311 247 H CB -0.070 29.544 29.762 -0.247 0.000 1.377 247 H HN 0.295 nan 8.280 nan 0.000 0.504 248 M N 0.325 120.104 119.600 0.299 0.000 2.065 248 M HA -0.204 4.277 4.480 0.001 0.000 0.259 248 M C 2.566 179.015 176.300 0.248 0.000 1.069 248 M CA 1.514 57.037 55.300 0.371 0.000 1.110 248 M CB -0.328 32.550 32.600 0.463 0.000 1.328 248 M HN 0.156 nan 8.290 nan 0.000 0.405 249 L N -0.084 121.236 121.223 0.162 0.000 1.989 249 L HA -0.262 4.079 4.340 0.001 0.000 0.211 249 L C 2.019 178.984 176.870 0.159 0.000 1.071 249 L CA 1.724 56.637 54.840 0.121 0.000 0.749 249 L CB -0.870 41.187 42.059 -0.003 0.000 0.890 249 L HN 0.427 nan 8.230 nan 0.000 0.431 250 N N -0.188 118.546 118.700 0.057 0.000 2.104 250 N HA -0.195 4.546 4.740 0.001 0.000 0.190 250 N C 1.940 177.454 175.510 0.006 0.000 1.024 250 N CA 0.935 53.986 53.050 0.002 0.000 0.853 250 N CB -0.160 38.263 38.487 -0.108 0.000 1.008 250 N HN 0.249 nan 8.380 nan 0.000 0.424 251 L N 0.889 122.104 121.223 -0.014 0.000 2.083 251 L HA -0.143 4.198 4.340 0.001 0.000 0.209 251 L C 2.206 179.119 176.870 0.071 0.000 1.083 251 L CA 0.865 55.677 54.840 -0.047 0.000 0.752 251 L CB -0.366 41.566 42.059 -0.211 0.000 0.899 251 L HN 0.238 nan 8.230 nan 0.000 0.433 252 L N -0.165 121.161 121.223 0.172 0.000 2.056 252 L HA -0.175 4.166 4.340 0.001 0.000 0.207 252 L C 2.902 179.849 176.870 0.127 0.000 1.078 252 L CA 1.344 56.319 54.840 0.224 0.000 0.749 252 L CB -0.504 41.785 42.059 0.384 0.000 0.901 252 L HN 0.382 nan 8.230 nan 0.000 0.433 253 R N -0.096 120.486 120.500 0.135 0.000 2.148 253 R HA -0.065 4.275 4.340 0.001 0.000 0.223 253 R C 2.077 178.383 176.300 0.010 0.000 1.088 253 R CA 1.301 57.416 56.100 0.026 0.000 0.985 253 R CB -0.693 29.656 30.300 0.082 0.000 0.880 253 R HN 0.309 nan 8.270 nan 0.000 0.451 254 S N 0.082 115.798 115.700 0.027 0.000 2.607 254 S HA 0.126 4.596 4.470 0.001 0.000 0.224 254 S C 1.534 176.148 174.600 0.023 0.000 0.969 254 S CA 0.214 58.421 58.200 0.013 0.000 0.927 254 S CB -0.072 63.129 63.200 0.002 0.000 0.772 254 S HN 0.670 nan 8.310 nan 0.000 0.533 255 G N 0.946 109.766 108.800 0.033 0.000 2.205 255 G HA2 -0.359 3.602 3.960 0.001 0.000 0.269 255 G HA3 -0.359 3.602 3.960 0.001 0.000 0.269 255 G C 1.031 175.975 174.900 0.074 0.000 0.977 255 G CA 0.259 45.386 45.100 0.045 0.000 0.652 255 G HN 1.362 nan 8.290 nan 0.000 0.539 256 A N -0.762 122.108 122.820 0.083 0.000 2.178 256 A HA 0.312 4.632 4.320 0.001 0.000 0.218 256 A C 1.569 179.273 177.584 0.200 0.000 1.157 256 A CA 2.314 54.423 52.037 0.121 0.000 0.689 256 A CB -0.194 18.870 19.000 0.106 0.000 0.787 256 A HN 0.657 nan 8.150 nan 0.000 0.465 257 D N -1.246 119.272 120.400 0.198 0.000 3.300 257 D HA 0.110 4.751 4.640 0.001 0.000 0.214 257 D C -0.317 176.097 176.300 0.190 0.000 1.227 257 D CA -0.229 53.928 54.000 0.262 0.000 1.341 257 D CB 0.301 41.284 40.800 0.306 0.000 0.921 257 D HN 0.006 nan 8.370 nan 0.000 0.175 258 D N -0.372 120.145 120.400 0.194 0.000 2.316 258 D HA 0.197 4.837 4.640 0.001 0.000 0.245 258 D C -1.874 174.486 176.300 0.101 0.000 1.171 258 D CA -1.921 52.172 54.000 0.155 0.000 0.856 258 D CB 1.765 42.684 40.800 0.198 0.000 1.090 258 D HN -0.059 nan 8.370 nan 0.000 0.476 259 P HA -0.123 nan 4.420 nan 0.000 0.218 259 P C 1.044 178.351 177.300 0.013 0.000 1.148 259 P CA 0.833 63.957 63.100 0.040 0.000 0.822 259 P CB 0.294 32.015 31.700 0.035 0.000 0.784 260 E N -0.927 119.280 120.200 0.012 0.000 2.153 260 E HA -0.176 4.174 4.350 0.001 0.000 0.194 260 E C 1.760 178.332 176.600 -0.046 0.000 0.988 260 E CA 1.014 57.402 56.400 -0.021 0.000 0.811 260 E CB -0.293 29.391 29.700 -0.027 0.000 0.746 260 E HN 0.011 nan 8.360 nan 0.000 0.466 261 M N 0.547 120.138 119.600 -0.016 0.000 2.086 261 M HA -0.127 4.354 4.480 0.001 0.000 0.261 261 M C 2.452 178.673 176.300 -0.132 0.000 1.067 261 M CA 1.541 56.812 55.300 -0.048 0.000 1.116 261 M CB -1.199 31.440 32.600 0.066 0.000 1.348 261 M HN 0.248 nan 8.290 nan 0.000 0.407 262 A N 0.082 122.861 122.820 -0.068 0.000 1.917 262 A HA -0.214 4.107 4.320 0.001 0.000 0.219 262 A C 2.060 179.575 177.584 -0.115 0.000 1.182 262 A CA 1.998 53.986 52.037 -0.081 0.000 0.633 262 A CB -0.725 18.258 19.000 -0.030 0.000 0.819 262 A HN 0.615 nan 8.150 nan 0.000 0.448 263 E N -0.344 119.799 120.200 -0.096 0.000 2.028 263 E HA -0.142 4.209 4.350 0.001 0.000 0.191 263 E C 1.934 178.455 176.600 -0.131 0.000 0.988 263 E CA 1.280 57.625 56.400 -0.092 0.000 0.799 263 E CB -0.338 29.321 29.700 -0.068 0.000 0.755 263 E HN 0.686 nan 8.360 nan 0.000 0.447 264 I N 1.449 121.920 120.570 -0.165 0.000 2.194 264 I HA -0.322 3.848 4.170 0.001 0.000 0.246 264 I C 2.595 178.520 176.117 -0.321 0.000 1.093 264 I CA 1.024 62.202 61.300 -0.203 0.000 1.355 264 I CB -0.421 37.458 38.000 -0.201 0.000 1.046 264 I HN 0.108 nan 8.210 nan 0.000 0.413 265 A N 0.327 122.837 122.820 -0.516 0.000 1.883 265 A HA -0.282 4.038 4.320 0.001 0.000 0.217 265 A C 2.212 179.647 177.584 -0.248 0.000 1.186 265 A CA 2.136 53.757 52.037 -0.693 0.000 0.624 265 A CB -0.564 18.076 19.000 -0.600 0.000 0.822 265 A HN 0.359 nan 8.150 nan 0.000 0.444 266 E N 0.058 120.159 120.200 -0.165 0.000 2.051 266 E HA -0.144 4.206 4.350 0.001 0.000 0.192 266 E C 1.915 178.479 176.600 -0.061 0.000 0.991 266 E CA 1.568 57.917 56.400 -0.084 0.000 0.799 266 E CB -0.310 29.348 29.700 -0.070 0.000 0.748 266 E HN 0.731 nan 8.360 nan 0.000 0.449 267 E N -1.041 119.117 120.200 -0.070 0.000 2.267 267 E HA -0.180 4.171 4.350 0.001 0.000 0.197 267 E C 1.883 178.474 176.600 -0.015 0.000 0.998 267 E CA 1.036 57.410 56.400 -0.043 0.000 0.830 267 E CB -0.094 29.576 29.700 -0.049 0.000 0.751 267 E HN 0.317 nan 8.360 nan 0.000 0.491 268 C N 0.537 119.831 119.300 -0.009 0.000 2.512 268 C HA 0.074 4.535 4.460 0.001 0.000 0.276 268 C C 2.082 177.127 174.990 0.093 0.000 1.368 268 C CA -0.507 58.550 59.018 0.064 0.000 1.755 268 C CB -0.260 27.560 27.740 0.135 0.000 2.008 268 C HN 0.348 nan 8.230 nan 0.000 0.511 269 K N 0.875 121.314 120.400 0.065 0.000 2.128 269 K HA -0.304 4.017 4.320 0.001 0.000 0.220 269 K C 1.937 178.593 176.600 0.092 0.000 1.049 269 K CA 1.866 58.195 56.287 0.069 0.000 0.948 269 K CB -0.573 31.935 32.500 0.014 0.000 0.742 269 K HN 0.501 nan 8.250 nan 0.000 0.465 270 Q N 0.482 120.319 119.800 0.061 0.000 2.020 270 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 270 Q C 2.105 178.194 176.000 0.149 0.000 0.982 270 Q CA 1.242 57.091 55.803 0.077 0.000 0.838 270 Q CB -0.219 28.536 28.738 0.028 0.000 0.899 270 Q HN 0.404 nan 8.270 nan 0.000 0.423 271 E N -0.485 119.792 120.200 0.129 0.000 2.130 271 E HA -0.185 4.165 4.350 0.001 0.000 0.196 271 E C 2.134 178.840 176.600 0.175 0.000 0.998 271 E CA 1.243 57.731 56.400 0.148 0.000 0.806 271 E CB 0.045 29.828 29.700 0.140 0.000 0.738 271 E HN 0.362 nan 8.360 nan 0.000 0.459 272 C N -0.031 119.381 119.300 0.187 0.000 2.442 272 C HA -0.160 4.300 4.460 0.001 0.000 0.279 272 C C 2.499 177.631 174.990 0.236 0.000 1.237 272 C CA 0.744 59.885 59.018 0.205 0.000 1.722 272 C CB -1.270 26.584 27.740 0.190 0.000 2.056 272 C HN 0.528 nan 8.230 nan 0.000 0.469 273 Y N 2.501 122.842 120.300 0.068 0.000 2.069 273 Y HA -0.272 4.279 4.550 0.001 0.000 0.278 273 Y C 2.110 178.058 175.900 0.079 0.000 1.175 273 Y CA 2.333 60.448 58.100 0.025 0.000 1.134 273 Y CB -0.538 37.908 38.460 -0.023 0.000 0.965 273 Y HN 0.346 nan 8.280 nan 0.000 0.498 274 D N 0.136 120.691 120.400 0.259 0.000 2.144 274 D HA -0.158 4.483 4.640 0.001 0.000 0.199 274 D C 2.133 178.487 176.300 0.090 0.000 0.984 274 D CA 1.769 55.868 54.000 0.166 0.000 0.834 274 D CB -0.605 40.305 40.800 0.183 0.000 0.955 274 D HN 0.540 nan 8.370 nan 0.000 0.465 275 L N -1.797 119.494 121.223 0.115 0.000 2.093 275 L HA 0.032 4.372 4.340 0.001 0.000 0.208 275 L C 2.107 178.979 176.870 0.002 0.000 1.085 275 L CA 1.434 56.313 54.840 0.064 0.000 0.755 275 L CB -1.307 40.770 42.059 0.029 0.000 0.904 275 L HN -0.168 nan 8.230 nan 0.000 0.435 276 F N 0.122 120.003 119.950 -0.115 0.000 2.134 276 F HA -0.122 4.406 4.527 0.001 0.000 0.299 276 F C 2.423 178.141 175.800 -0.136 0.000 1.097 276 F CA 1.810 59.729 58.000 -0.135 0.000 1.264 276 F CB -0.380 38.510 39.000 -0.184 0.000 1.001 276 F HN -0.096 nan 8.300 nan 0.000 0.479 277 V N -0.339 119.554 119.914 -0.036 0.000 2.343 277 V HA -0.336 3.785 4.120 0.001 0.000 0.247 277 V C 2.290 178.406 176.094 0.035 0.000 1.051 277 V CA 2.182 64.430 62.300 -0.088 0.000 1.036 277 V CB -0.692 30.969 31.823 -0.270 0.000 0.654 277 V HN 0.363 nan 8.190 nan 0.000 0.451 278 Q N -0.157 119.659 119.800 0.026 0.000 2.124 278 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 278 Q C 2.201 178.219 176.000 0.029 0.000 0.977 278 Q CA 1.966 57.794 55.803 0.042 0.000 0.850 278 Q CB -0.299 28.466 28.738 0.045 0.000 0.901 278 Q HN 0.638 nan 8.270 nan 0.000 0.429 279 A N 0.826 123.642 122.820 -0.006 0.000 1.858 279 A HA -0.153 4.167 4.320 0.001 0.000 0.216 279 A C 2.350 179.945 177.584 0.019 0.000 1.190 279 A CA 1.823 53.840 52.037 -0.034 0.000 0.617 279 A CB -1.299 17.620 19.000 -0.134 0.000 0.827 279 A HN 0.576 nan 8.150 nan 0.000 0.443 280 A N -0.734 122.130 122.820 0.072 0.000 1.917 280 A HA -0.278 4.043 4.320 0.001 0.000 0.219 280 A C 2.136 179.786 177.584 0.110 0.000 1.182 280 A CA 1.921 54.035 52.037 0.129 0.000 0.633 280 A CB -0.683 18.494 19.000 0.295 0.000 0.819 280 A HN 0.692 nan 8.150 nan 0.000 0.448 281 Q N -0.860 119.014 119.800 0.124 0.000 2.050 281 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 281 Q C 2.362 178.405 176.000 0.072 0.000 0.980 281 Q CA 1.775 57.640 55.803 0.104 0.000 0.840 281 Q CB -0.253 28.545 28.738 0.099 0.000 0.898 281 Q HN 0.786 nan 8.270 nan 0.000 0.424 282 Q N 0.198 120.026 119.800 0.047 0.000 2.135 282 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 282 Q C 1.949 177.967 176.000 0.029 0.000 0.981 282 Q CA 0.970 56.783 55.803 0.017 0.000 0.856 282 Q CB 0.042 28.763 28.738 -0.028 0.000 0.902 282 Q HN 0.289 nan 8.270 nan 0.000 0.425 283 E N 0.804 121.028 120.200 0.041 0.000 2.150 283 E HA -0.131 4.219 4.350 0.001 0.000 0.193 283 E C 1.686 178.387 176.600 0.168 0.000 0.985 283 E CA 0.993 57.448 56.400 0.092 0.000 0.814 283 E CB 0.008 29.764 29.700 0.093 0.000 0.752 283 E HN 0.347 nan 8.360 nan 0.000 0.466 284 K N 0.573 121.044 120.400 0.117 0.000 2.155 284 K HA -0.077 4.244 4.320 0.001 0.000 0.203 284 K C 1.540 178.225 176.600 0.141 0.000 1.052 284 K CA 0.930 57.285 56.287 0.113 0.000 0.948 284 K CB 0.074 32.607 32.500 0.056 0.000 0.728 284 K HN 0.064 nan 8.250 nan 0.000 0.448 285 D N 0.313 120.797 120.400 0.140 0.000 2.178 285 D HA -0.185 4.455 4.640 0.001 0.000 0.202 285 D C 1.497 177.940 176.300 0.238 0.000 0.974 285 D CA 0.644 54.734 54.000 0.151 0.000 0.841 285 D CB -0.149 40.717 40.800 0.110 0.000 0.953 285 D HN 0.380 nan 8.370 nan 0.000 0.478 286 W N 1.794 123.091 121.300 -0.005 0.000 2.381 286 W HA -0.155 4.505 4.660 0.001 0.000 0.301 286 W C 2.144 178.697 176.519 0.057 0.000 1.205 286 W CA 1.246 58.578 57.345 -0.022 0.000 1.285 286 W CB 0.170 29.527 29.460 -0.171 0.000 1.133 286 W HN -0.054 nan 8.180 nan 0.000 0.521 287 A N 0.424 123.356 122.820 0.187 0.000 1.933 287 A HA -0.256 4.065 4.320 0.001 0.000 0.218 287 A C 1.463 179.174 177.584 0.211 0.000 1.175 287 A CA 2.259 54.408 52.037 0.188 0.000 0.628 287 A CB -1.076 18.087 19.000 0.272 0.000 0.814 287 A HN 0.317 nan 8.150 nan 0.000 0.444 288 D N -2.076 118.428 120.400 0.173 0.000 2.097 288 D HA -0.140 4.500 4.640 0.001 0.000 0.195 288 D C 1.697 178.067 176.300 0.117 0.000 0.989 288 D CA 1.561 55.653 54.000 0.153 0.000 0.827 288 D CB -0.231 40.651 40.800 0.138 0.000 0.966 288 D HN 0.543 nan 8.370 nan 0.000 0.456 289 Y N 1.298 121.573 120.300 -0.042 0.000 2.049 289 Y HA -0.197 4.354 4.550 0.001 0.000 0.277 289 Y C 1.930 177.708 175.900 -0.203 0.000 1.143 289 Y CA 1.473 59.512 58.100 -0.101 0.000 1.115 289 Y CB -0.726 37.669 38.460 -0.109 0.000 0.975 289 Y HN -0.048 nan 8.280 nan 0.000 0.487 290 L N -1.129 119.684 121.223 -0.684 0.000 2.021 290 L HA -0.272 4.068 4.340 0.001 0.000 0.215 290 L C 1.663 178.091 176.870 -0.736 0.000 1.074 290 L CA 1.615 55.869 54.840 -0.978 0.000 0.760 290 L CB -0.710 40.571 42.059 -1.296 0.000 0.889 290 L HN 0.192 nan 8.230 nan 0.000 0.433 291 F N -0.222 119.642 119.950 -0.143 0.000 2.660 291 F HA 0.117 4.645 4.527 0.001 0.000 0.297 291 F C 2.043 177.808 175.800 -0.057 0.000 1.132 291 F CA -0.408 57.553 58.000 -0.064 0.000 1.372 291 F CB -0.585 38.386 39.000 -0.048 0.000 1.003 291 F HN 0.043 nan 8.300 nan 0.000 0.524 292 R N 0.006 120.503 120.500 -0.005 0.000 2.096 292 R HA -0.128 4.213 4.340 0.001 0.000 0.240 292 R C -0.081 176.202 176.300 -0.028 0.000 1.139 292 R CA 1.975 58.066 56.100 -0.015 0.000 0.952 292 R CB -0.483 29.777 30.300 -0.068 0.000 0.854 292 R HN 0.115 nan 8.270 nan 0.000 0.436 293 D N 0.558 120.921 120.400 -0.062 0.000 2.772 293 D HA 0.311 4.952 4.640 0.001 0.000 0.272 293 D C -0.083 176.152 176.300 -0.109 0.000 1.314 293 D CA 0.572 54.520 54.000 -0.086 0.000 0.835 293 D CB 1.074 41.797 40.800 -0.128 0.000 1.080 293 D HN 0.541 nan 8.370 nan 0.000 0.482 294 G N 0.320 109.118 108.800 -0.004 0.000 2.334 294 G HA2 0.203 4.163 3.960 0.001 0.000 0.566 294 G HA3 0.203 4.163 3.960 0.001 0.000 0.566 294 G C -0.531 174.562 174.900 0.322 0.000 1.413 294 G CA -0.379 44.717 45.100 -0.007 0.000 0.993 294 G HN 0.188 nan 8.290 nan 0.000 0.642 295 S N -0.851 115.011 115.700 0.269 0.000 2.841 295 S HA 0.928 5.399 4.470 0.001 0.000 0.318 295 S C 0.024 174.785 174.600 0.267 0.000 1.127 295 S CA 0.010 58.411 58.200 0.334 0.000 0.883 295 S CB 1.965 65.160 63.200 -0.009 0.000 1.271 295 S HN 1.961 nan 8.310 nan 0.000 0.567 296 M N -0.582 119.094 119.600 0.127 0.000 2.664 296 M HA 0.599 5.080 4.480 0.001 0.000 0.279 296 M C -1.259 175.012 176.300 -0.048 0.000 1.275 296 M CA -0.998 54.318 55.300 0.027 0.000 0.829 296 M CB 1.003 33.545 32.600 -0.095 0.000 1.727 296 M HN 0.553 nan 8.290 nan 0.000 0.459 297 I N 2.028 122.555 120.570 -0.072 0.000 2.741 297 I HA 0.149 4.319 4.170 0.001 0.000 0.288 297 I C 1.254 177.299 176.117 -0.120 0.000 1.192 297 I CA 1.887 63.137 61.300 -0.084 0.000 1.426 297 I CB 0.179 38.127 38.000 -0.087 0.000 1.367 297 I HN 1.130 nan 8.210 nan 0.000 0.563 298 G N 5.538 114.296 108.800 -0.070 0.000 2.195 298 G HA2 -0.222 3.739 3.960 0.001 0.000 0.246 298 G HA3 -0.222 3.739 3.960 0.001 0.000 0.246 298 G C -0.118 174.831 174.900 0.081 0.000 0.984 298 G CA -0.310 44.783 45.100 -0.012 0.000 0.633 298 G HN 0.498 nan 8.290 nan 0.000 0.525 299 L N 0.343 121.553 121.223 -0.022 0.000 2.545 299 L HA 0.557 4.897 4.340 0.001 0.000 0.258 299 L C -0.891 175.773 176.870 -0.343 0.000 0.942 299 L CA -0.544 54.255 54.840 -0.068 0.000 0.855 299 L CB 2.297 44.400 42.059 0.073 0.000 1.374 299 L HN 0.547 nan 8.230 nan 0.000 0.411 300 N N 0.611 118.918 118.700 -0.655 0.000 3.106 300 N HA 0.230 4.971 4.740 0.001 0.000 0.253 300 N C -0.191 174.660 175.510 -1.099 0.000 1.506 300 N CA -0.938 51.462 53.050 -1.084 0.000 0.876 300 N CB 1.008 39.214 38.487 -0.468 0.000 1.452 300 N HN 0.408 nan 8.380 nan 0.000 0.542 301 K N -0.712 119.208 120.400 -0.799 0.000 2.057 301 K HA -0.151 4.169 4.320 0.001 0.000 0.207 301 K C 0.195 176.700 176.600 -0.160 0.000 1.049 301 K CA 1.922 58.029 56.287 -0.299 0.000 0.931 301 K CB -0.350 32.112 32.500 -0.064 0.000 0.714 301 K HN 0.511 nan 8.250 nan 0.000 0.440 302 D N 0.948 121.255 120.400 -0.156 0.000 2.092 302 D HA -0.169 4.472 4.640 0.001 0.000 0.193 302 D C 1.994 178.250 176.300 -0.073 0.000 0.994 302 D CA 1.301 55.247 54.000 -0.089 0.000 0.828 302 D CB -0.260 40.493 40.800 -0.079 0.000 0.963 302 D HN 0.295 nan 8.370 nan 0.000 0.450 303 I N 0.604 121.113 120.570 -0.101 0.000 2.208 303 I HA -0.235 3.935 4.170 0.001 0.000 0.245 303 I C 2.574 178.695 176.117 0.006 0.000 1.097 303 I CA 0.705 61.972 61.300 -0.055 0.000 1.363 303 I CB -0.155 37.804 38.000 -0.068 0.000 1.051 303 I HN 0.048 nan 8.210 nan 0.000 0.413 304 L N -0.052 121.171 121.223 -0.001 0.000 2.044 304 L HA -0.225 4.115 4.340 0.001 0.000 0.205 304 L C 2.723 179.677 176.870 0.140 0.000 1.075 304 L CA 1.548 56.464 54.840 0.126 0.000 0.747 304 L CB -0.248 41.924 42.059 0.189 0.000 0.903 304 L HN 0.421 nan 8.230 nan 0.000 0.435 305 C N -0.638 118.697 119.300 0.059 0.000 2.413 305 C HA -0.213 4.248 4.460 0.001 0.000 0.277 305 C C 2.768 177.734 174.990 -0.040 0.000 1.265 305 C CA 1.020 60.043 59.018 0.009 0.000 1.752 305 C CB -0.798 26.932 27.740 -0.017 0.000 1.998 305 C HN 0.575 nan 8.230 nan 0.000 0.489 306 Q N -0.805 118.988 119.800 -0.011 0.000 2.079 306 Q HA -0.231 4.109 4.340 0.001 0.000 0.200 306 Q C 2.123 178.149 176.000 0.044 0.000 0.974 306 Q CA 1.667 57.459 55.803 -0.018 0.000 0.840 306 Q CB -0.361 28.373 28.738 -0.007 0.000 0.898 306 Q HN 0.776 nan 8.270 nan 0.000 0.430 307 Y N 0.525 120.821 120.300 -0.007 0.000 2.181 307 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 307 Y C 2.005 177.973 175.900 0.114 0.000 1.146 307 Y CA 1.533 59.670 58.100 0.061 0.000 1.164 307 Y CB -0.344 38.141 38.460 0.042 0.000 0.982 307 Y HN -0.046 nan 8.280 nan 0.000 0.515 308 V N 0.631 120.564 119.914 0.031 0.000 2.287 308 V HA -0.331 3.789 4.120 0.001 0.000 0.248 308 V C 2.175 178.188 176.094 -0.136 0.000 1.053 308 V CA 2.411 64.683 62.300 -0.046 0.000 1.027 308 V CB -0.638 31.187 31.823 0.003 0.000 0.646 308 V HN 0.442 nan 8.190 nan 0.000 0.447 309 E N -0.996 119.053 120.200 -0.251 0.000 2.072 309 E HA -0.247 4.103 4.350 0.001 0.000 0.191 309 E C 2.128 178.731 176.600 0.005 0.000 0.985 309 E CA 1.622 57.797 56.400 -0.375 0.000 0.801 309 E CB -0.301 28.976 29.700 -0.705 0.000 0.750 309 E HN 0.748 nan 8.360 nan 0.000 0.452 310 Y N 1.567 121.781 120.300 -0.143 0.000 2.097 310 Y HA -0.254 4.297 4.550 0.001 0.000 0.282 310 Y C 2.079 177.892 175.900 -0.145 0.000 1.152 310 Y CA 1.368 59.401 58.100 -0.112 0.000 1.136 310 Y CB -0.140 38.238 38.460 -0.137 0.000 0.975 310 Y HN -0.030 nan 8.280 nan 0.000 0.498 311 I N -0.074 120.302 120.570 -0.324 0.000 2.252 311 I HA -0.271 3.900 4.170 0.001 0.000 0.245 311 I C 2.216 178.210 176.117 -0.204 0.000 1.102 311 I CA 1.892 62.956 61.300 -0.393 0.000 1.385 311 I CB -1.506 36.235 38.000 -0.433 0.000 1.064 311 I HN 0.305 nan 8.210 nan 0.000 0.414 312 T N 1.373 115.897 114.554 -0.050 0.000 2.684 312 T HA -0.158 4.192 4.350 0.001 0.000 0.267 312 T C 1.731 176.448 174.700 0.029 0.000 1.036 312 T CA 1.430 63.589 62.100 0.097 0.000 1.148 312 T CB -0.234 68.811 68.868 0.296 0.000 0.863 312 T HN 0.268 nan 8.240 nan 0.000 0.436 313 N N 1.252 119.963 118.700 0.018 0.000 2.025 313 N HA -0.026 4.714 4.740 0.001 0.000 0.194 313 N C 1.904 177.330 175.510 -0.140 0.000 1.044 313 N CA 1.142 54.163 53.050 -0.049 0.000 0.851 313 N CB -0.595 37.878 38.487 -0.024 0.000 1.036 313 N HN 0.382 nan 8.380 nan 0.000 0.422 314 I N 0.941 121.371 120.570 -0.235 0.000 2.208 314 I HA -0.257 3.913 4.170 0.001 0.000 0.245 314 I C 2.165 178.180 176.117 -0.170 0.000 1.097 314 I CA 1.039 62.193 61.300 -0.244 0.000 1.363 314 I CB -0.100 37.673 38.000 -0.378 0.000 1.051 314 I HN 0.094 nan 8.210 nan 0.000 0.413 315 R N 0.401 120.822 120.500 -0.130 0.000 2.062 315 R HA -0.001 4.340 4.340 0.001 0.000 0.229 315 R C 2.182 178.387 176.300 -0.159 0.000 1.128 315 R CA 1.259 57.323 56.100 -0.061 0.000 0.960 315 R CB -0.773 29.591 30.300 0.105 0.000 0.855 315 R HN 0.385 nan 8.270 nan 0.000 0.432 316 M N 0.906 120.345 119.600 -0.269 0.000 2.108 316 M HA -0.228 4.253 4.480 0.001 0.000 0.261 316 M C 2.492 178.605 176.300 -0.312 0.000 1.066 316 M CA 1.748 56.736 55.300 -0.519 0.000 1.107 316 M CB -0.365 31.966 32.600 -0.448 0.000 1.356 316 M HN 0.194 nan 8.290 nan 0.000 0.406 317 Q N 0.390 120.071 119.800 -0.198 0.000 2.050 317 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 317 Q C 2.007 177.931 176.000 -0.128 0.000 0.980 317 Q CA 1.856 57.575 55.803 -0.140 0.000 0.840 317 Q CB -0.148 28.523 28.738 -0.112 0.000 0.898 317 Q HN 0.542 nan 8.270 nan 0.000 0.424 318 A N 0.316 123.061 122.820 -0.125 0.000 2.076 318 A HA -0.124 4.196 4.320 0.001 0.000 0.220 318 A C 1.696 179.219 177.584 -0.101 0.000 1.160 318 A CA 1.574 53.551 52.037 -0.100 0.000 0.653 318 A CB -0.392 18.561 19.000 -0.078 0.000 0.801 318 A HN 0.463 nan 8.150 nan 0.000 0.455 319 V N -4.831 115.003 119.914 -0.132 0.000 3.006 319 V HA 0.614 4.735 4.120 0.001 0.000 0.357 319 V C 0.973 177.006 176.094 -0.103 0.000 1.377 319 V CA 0.294 62.528 62.300 -0.110 0.000 1.198 319 V CB -0.812 30.942 31.823 -0.115 0.000 1.216 319 V HN 1.413 nan 8.190 nan 0.000 0.520 320 G N 0.872 109.611 108.800 -0.101 0.000 2.160 320 G HA2 -0.243 3.717 3.960 0.001 0.000 0.251 320 G HA3 -0.243 3.717 3.960 0.001 0.000 0.251 320 G C -0.104 174.751 174.900 -0.075 0.000 1.008 320 G CA 0.790 45.845 45.100 -0.075 0.000 0.724 320 G HN 0.611 nan 8.290 nan 0.000 0.514 321 L N -0.055 121.094 121.223 -0.123 0.000 2.387 321 L HA 0.490 4.830 4.340 0.001 0.000 0.266 321 L C 0.109 176.955 176.870 -0.040 0.000 1.059 321 L CA -1.184 53.609 54.840 -0.079 0.000 0.801 321 L CB 0.677 42.634 42.059 -0.170 0.000 1.223 321 L HN -0.026 nan 8.230 nan 0.000 0.456 322 D N 1.769 122.207 120.400 0.062 0.000 2.350 322 D HA 0.239 4.879 4.640 0.001 0.000 0.249 322 D C -0.112 176.237 176.300 0.083 0.000 1.119 322 D CA -0.177 53.856 54.000 0.055 0.000 0.886 322 D CB 1.219 42.029 40.800 0.016 0.000 1.195 322 D HN 0.200 nan 8.370 nan 0.000 0.437 323 L N 4.163 125.386 121.223 -0.001 0.000 2.477 323 L HA 0.094 4.435 4.340 0.001 0.000 0.272 323 L C -1.010 175.818 176.870 -0.070 0.000 1.157 323 L CA -0.946 53.864 54.840 -0.049 0.000 0.889 323 L CB 0.234 42.275 42.059 -0.030 0.000 1.158 323 L HN 0.228 nan 8.230 nan 0.000 0.473 324 P HA 0.074 nan 4.420 nan 0.000 0.251 324 P C -0.288 176.622 177.300 -0.651 0.000 1.223 324 P CA 0.463 63.280 63.100 -0.472 0.000 0.796 324 P CB 0.364 31.539 31.700 -0.875 0.000 1.068 325 F N -0.335 119.633 119.950 0.031 0.000 2.563 325 F HA 0.389 4.917 4.527 0.001 0.000 0.316 325 F C 1.655 177.474 175.800 0.032 0.000 1.076 325 F CA -0.867 57.151 58.000 0.031 0.000 0.921 325 F CB 1.210 40.224 39.000 0.023 0.000 1.209 325 F HN -0.394 nan 8.300 nan 0.000 0.462 326 Q N 0.050 119.996 119.800 0.242 0.000 2.172 326 Q HA -0.005 4.336 4.340 0.001 0.000 0.200 326 Q C 0.418 176.501 176.000 0.139 0.000 0.964 326 Q CA 0.695 56.584 55.803 0.143 0.000 0.855 326 Q CB -0.560 28.246 28.738 0.113 0.000 0.918 326 Q HN 0.695 nan 8.270 nan 0.000 0.444 327 T N 2.015 116.667 114.554 0.163 0.000 2.867 327 T HA -0.067 4.284 4.350 0.001 0.000 0.290 327 T C 0.967 175.766 174.700 0.167 0.000 1.025 327 T CA 0.709 62.890 62.100 0.135 0.000 1.146 327 T CB 0.261 69.196 68.868 0.111 0.000 1.024 327 T HN 0.257 nan 8.240 nan 0.000 0.519 328 R N 0.608 121.201 120.500 0.155 0.000 2.539 328 R HA 0.180 4.521 4.340 0.001 0.000 0.342 328 R C 0.221 176.655 176.300 0.223 0.000 0.941 328 R CA -0.146 56.066 56.100 0.187 0.000 1.146 328 R CB 0.806 31.173 30.300 0.111 0.000 1.541 328 R HN 0.667 nan 8.270 nan 0.000 0.525 329 S N -0.369 115.389 115.700 0.096 0.000 2.634 329 S HA 0.381 4.851 4.470 0.001 0.000 0.296 329 S C -0.865 173.401 174.600 -0.556 0.000 1.104 329 S CA -0.993 57.137 58.200 -0.116 0.000 0.920 329 S CB 1.989 65.144 63.200 -0.075 0.000 1.111 329 S HN -0.037 nan 8.310 nan 0.000 0.493 330 N N 2.388 120.591 118.700 -0.828 0.000 2.406 330 N HA 0.352 5.092 4.740 0.001 0.000 0.251 330 N C -1.517 173.780 175.510 -0.356 0.000 1.069 330 N CA -2.185 50.336 53.050 -0.881 0.000 0.947 330 N CB 1.012 39.079 38.487 -0.701 0.000 1.111 330 N HN 0.444 nan 8.380 nan 0.000 0.497 331 P HA 0.020 nan 4.420 nan 0.000 0.236 331 P C 0.345 177.529 177.300 -0.194 0.000 1.177 331 P CA 0.776 63.793 63.100 -0.140 0.000 0.773 331 P CB 0.057 31.716 31.700 -0.069 0.000 0.878 332 I N -3.091 117.267 120.570 -0.352 0.000 2.859 332 I HA 0.386 4.556 4.170 0.001 0.000 0.296 332 I C -1.802 173.824 176.117 -0.817 0.000 1.300 332 I CA -2.799 58.019 61.300 -0.804 0.000 1.020 332 I CB 1.213 38.490 38.000 -1.204 0.000 1.823 332 I HN -0.310 nan 8.210 nan 0.000 0.599 333 P HA -0.185 nan 4.420 nan 0.000 0.220 333 P C 1.437 178.661 177.300 -0.126 0.000 1.144 333 P CA 1.607 64.580 63.100 -0.211 0.000 0.800 333 P CB -0.197 31.454 31.700 -0.082 0.000 0.772 334 W N -0.221 121.116 121.300 0.062 0.000 2.421 334 W HA -0.021 4.640 4.660 0.001 0.000 0.270 334 W C 1.808 178.429 176.519 0.170 0.000 1.233 334 W CA -0.209 57.191 57.345 0.091 0.000 1.226 334 W CB -1.730 27.804 29.460 0.123 0.000 1.121 334 W HN -0.102 nan 8.180 nan 0.000 0.579 335 I N 2.545 123.099 120.570 -0.026 0.000 2.423 335 I HA -0.341 3.830 4.170 0.001 0.000 0.254 335 I C 1.945 178.180 176.117 0.196 0.000 1.151 335 I CA 1.491 62.893 61.300 0.169 0.000 1.421 335 I CB -0.286 37.614 38.000 -0.166 0.000 1.079 335 I HN -0.061 nan 8.210 nan 0.000 0.431 336 N N 0.098 118.859 118.700 0.102 0.000 2.381 336 N HA -0.130 4.610 4.740 0.001 0.000 0.182 336 N C 1.609 177.109 175.510 -0.017 0.000 1.025 336 N CA 1.649 54.741 53.050 0.070 0.000 0.888 336 N CB -0.382 38.138 38.487 0.055 0.000 0.965 336 N HN 0.390 nan 8.380 nan 0.000 0.438 337 T N -0.184 114.331 114.554 -0.065 0.000 2.821 337 T HA -0.094 4.257 4.350 0.001 0.000 0.267 337 T C 1.460 175.842 174.700 -0.531 0.000 1.046 337 T CA 0.954 62.879 62.100 -0.291 0.000 1.139 337 T CB -0.175 68.487 68.868 -0.343 0.000 0.871 337 T HN 0.402 nan 8.240 nan 0.000 0.454 338 W N 0.453 121.578 121.300 -0.292 0.000 2.481 338 W HA 0.347 5.007 4.660 0.001 0.000 0.293 338 W C 0.441 176.672 176.519 -0.479 0.000 1.201 338 W CA -0.754 56.217 57.345 -0.623 0.000 1.328 338 W CB -0.576 27.931 29.460 -1.588 0.000 1.112 338 W HN 0.056 nan 8.180 nan 0.000 0.546 339 L N 0.459 121.631 121.223 -0.085 0.000 2.467 339 L HA 0.203 4.544 4.340 0.001 0.000 0.270 339 L C 0.343 177.205 176.870 -0.014 0.000 1.205 339 L CA -0.135 54.721 54.840 0.027 0.000 0.828 339 L CB 0.099 42.276 42.059 0.197 0.000 1.101 339 L HN -0.269 nan 8.230 nan 0.000 0.479 340 V N 0.000 119.913 119.914 -0.001 0.000 2.409 340 V HA 0.000 4.120 4.120 0.001 0.000 0.244 340 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 340 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556