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 1nkm_1_A DATA FIRST_RESID 4 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXX DATA SEQUENCE XXALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRXXXXXX XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXXGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.283 176.300 -0.029 0.000 2.045 4 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 4 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 5 E N -0.524 119.660 120.200 -0.027 0.000 4.179 5 E HA -0.454 3.896 4.350 -0.001 0.000 0.195 5 E C 1.235 177.815 176.600 -0.032 0.000 1.268 5 E CA 2.220 58.605 56.400 -0.026 0.000 2.263 5 E CB -1.135 28.552 29.700 -0.022 0.000 1.863 5 E HN 0.246 nan 8.360 nan 0.000 0.334 6 Q N 1.178 120.958 119.800 -0.034 0.000 2.029 6 Q HA -0.219 4.121 4.340 -0.001 0.000 0.209 6 Q C 1.974 177.944 176.000 -0.050 0.000 0.999 6 Q CA 2.690 58.468 55.803 -0.041 0.000 0.857 6 Q CB -0.385 28.329 28.738 -0.039 0.000 0.926 6 Q HN 0.455 nan 8.270 nan 0.000 0.415 7 Q N -0.910 118.859 119.800 -0.052 0.000 2.515 7 Q HA -0.107 4.233 4.340 -0.001 0.000 0.215 7 Q C 1.014 176.976 176.000 -0.062 0.000 0.983 7 Q CA 1.364 57.130 55.803 -0.063 0.000 0.905 7 Q CB 0.065 28.767 28.738 -0.059 0.000 0.961 7 Q HN 0.435 nan 8.270 nan 0.000 0.503 8 S N -0.659 115.010 115.700 -0.051 0.000 2.499 8 S HA 0.043 4.512 4.470 -0.001 0.000 0.225 8 S C 1.500 176.071 174.600 -0.048 0.000 1.050 8 S CA -0.157 58.015 58.200 -0.047 0.000 0.928 8 S CB 0.200 63.378 63.200 -0.035 0.000 0.803 8 S HN 0.370 nan 8.310 nan 0.000 0.506 9 Q N 1.467 121.238 119.800 -0.048 0.000 2.079 9 Q HA 0.009 4.348 4.340 -0.001 0.000 0.200 9 Q C 2.509 178.470 176.000 -0.064 0.000 0.974 9 Q CA 1.316 57.089 55.803 -0.049 0.000 0.840 9 Q CB -0.376 28.334 28.738 -0.046 0.000 0.898 9 Q HN 0.556 nan 8.270 nan 0.000 0.430 10 A N 0.690 123.465 122.820 -0.075 0.000 1.849 10 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 10 A C 2.065 179.587 177.584 -0.102 0.000 1.202 10 A CA 1.599 53.579 52.037 -0.095 0.000 0.629 10 A CB -0.899 18.038 19.000 -0.104 0.000 0.834 10 A HN 0.237 nan 8.150 nan 0.000 0.447 11 V N 0.527 120.382 119.914 -0.098 0.000 3.559 11 V HA 0.160 4.280 4.120 -0.001 0.000 0.272 11 V C 1.242 177.289 176.094 -0.079 0.000 1.235 11 V CA 0.256 62.496 62.300 -0.099 0.000 1.192 11 V CB -2.282 29.484 31.823 -0.094 0.000 0.930 11 V HN 0.623 nan 8.190 nan 0.000 0.492 12 A N 0.700 123.476 122.820 -0.073 0.000 2.304 12 A HA 0.595 4.915 4.320 -0.001 0.000 0.271 12 A C -2.113 175.426 177.584 -0.076 0.000 1.091 12 A CA -1.369 50.632 52.037 -0.060 0.000 0.812 12 A CB -0.057 18.915 19.000 -0.047 0.000 1.056 12 A HN 0.278 nan 8.150 nan 0.000 0.489 13 P HA 0.210 nan 4.420 nan 0.000 0.267 13 P C -0.970 176.228 177.300 -0.170 0.000 1.195 13 P CA 0.185 63.199 63.100 -0.143 0.000 0.773 13 P CB 0.394 31.983 31.700 -0.186 0.000 0.837 14 V N 2.949 122.746 119.914 -0.196 0.000 2.577 14 V HA 0.307 4.427 4.120 -0.001 0.000 0.303 14 V C -0.588 175.420 176.094 -0.142 0.000 1.042 14 V CA -0.620 61.616 62.300 -0.107 0.000 0.872 14 V CB 1.085 32.900 31.823 -0.014 0.000 0.998 14 V HN 0.393 nan 8.190 nan 0.000 0.423 15 Y N 2.697 123.024 120.300 0.045 0.000 2.316 15 Y HA 0.691 5.240 4.550 -0.001 0.000 0.324 15 Y C 0.314 176.248 175.900 0.057 0.000 1.267 15 Y CA -0.306 57.796 58.100 0.003 0.000 1.311 15 Y CB 1.794 40.205 38.460 -0.082 0.000 1.267 15 Y HN 0.450 nan 8.280 nan 0.000 0.516 16 V N 1.034 121.012 119.914 0.106 0.000 2.841 16 V HA 0.930 5.050 4.120 -0.001 0.000 0.310 16 V C -0.597 175.402 176.094 -0.159 0.000 1.090 16 V CA -0.247 61.963 62.300 -0.150 0.000 0.930 16 V CB 1.920 33.550 31.823 -0.322 0.000 1.014 16 V HN 0.878 nan 8.190 nan 0.000 0.425 17 G N 2.354 111.043 108.800 -0.184 0.000 2.672 17 G HA2 0.908 4.867 3.960 -0.001 0.000 0.292 17 G HA3 0.908 4.867 3.960 -0.001 0.000 0.292 17 G C -0.412 174.234 174.900 -0.424 0.000 1.375 17 G CA -0.174 44.751 45.100 -0.290 0.000 0.890 17 G HN 1.711 nan 8.290 nan 0.000 0.476 18 G N -1.373 106.683 108.800 -1.241 0.000 2.337 18 G HA2 0.455 4.414 3.960 -0.001 0.000 0.298 18 G HA3 0.455 4.414 3.960 -0.001 0.000 0.298 18 G C -1.595 172.527 174.900 -1.296 0.000 1.335 18 G CA -0.988 43.476 45.100 -1.061 0.000 0.875 18 G HN 0.586 nan 8.290 nan 0.000 0.579 19 F N 0.209 119.840 119.950 -0.531 0.000 2.385 19 F HA 0.525 5.051 4.527 -0.001 0.000 0.336 19 F C 1.680 177.330 175.800 -0.250 0.000 1.100 19 F CA -0.534 57.271 58.000 -0.325 0.000 1.116 19 F CB 1.604 40.514 39.000 -0.150 0.000 1.166 19 F HN 0.260 nan 8.300 nan 0.000 0.511 20 L N 2.226 123.426 121.223 -0.037 0.000 2.354 20 L HA 0.361 4.701 4.340 -0.001 0.000 0.212 20 L C 0.543 177.425 176.870 0.019 0.000 1.091 20 L CA 0.235 55.054 54.840 -0.036 0.000 0.828 20 L CB -0.114 41.901 42.059 -0.073 0.000 0.973 20 L HN 0.666 nan 8.230 nan 0.000 0.461 21 A N -0.180 122.649 122.820 0.014 0.000 2.577 21 A HA 0.575 4.895 4.320 -0.001 0.000 0.297 21 A C -0.962 176.516 177.584 -0.177 0.000 1.060 21 A CA -0.618 51.396 52.037 -0.039 0.000 0.697 21 A CB 1.212 20.201 19.000 -0.019 0.000 1.281 21 A HN -0.002 nan 8.150 nan 0.000 0.402 22 R N 2.459 122.850 120.500 -0.182 0.000 2.272 22 R HA 0.283 4.623 4.340 -0.001 0.000 0.323 22 R C -0.071 176.144 176.300 -0.142 0.000 1.002 22 R CA -0.505 55.413 56.100 -0.304 0.000 0.900 22 R CB 0.371 30.499 30.300 -0.286 0.000 1.151 22 R HN 0.833 nan 8.270 nan 0.000 0.507 23 Y N 1.133 121.401 120.300 -0.053 0.000 2.096 23 Y HA -0.325 4.225 4.550 -0.001 0.000 0.276 23 Y C 1.634 177.514 175.900 -0.033 0.000 1.209 23 Y CA 2.095 60.176 58.100 -0.031 0.000 1.137 23 Y CB -0.519 37.928 38.460 -0.022 0.000 0.956 23 Y HN 0.607 nan 8.280 nan 0.000 0.506 24 D N -0.491 119.971 120.400 0.103 0.000 2.395 24 D HA 0.003 4.643 4.640 -0.001 0.000 0.250 24 D C -0.272 176.051 176.300 0.040 0.000 1.203 24 D CA 0.149 54.179 54.000 0.051 0.000 0.872 24 D CB -0.339 40.469 40.800 0.013 0.000 0.941 24 D HN 0.125 nan 8.370 nan 0.000 0.504 25 Q N 0.054 119.884 119.800 0.050 0.000 2.285 25 Q HA 0.253 4.592 4.340 -0.001 0.000 0.269 25 Q C -1.238 174.793 176.000 0.052 0.000 1.030 25 Q CA -0.554 55.281 55.803 0.054 0.000 0.788 25 Q CB 2.113 30.884 28.738 0.054 0.000 1.266 25 Q HN 0.137 nan 8.270 nan 0.000 0.438 26 S N 3.503 119.228 115.700 0.043 0.000 2.416 26 S HA 0.423 4.893 4.470 -0.001 0.000 0.287 26 S C -2.070 172.546 174.600 0.027 0.000 1.139 26 S CA -0.924 57.295 58.200 0.032 0.000 1.058 26 S CB 0.174 63.387 63.200 0.021 0.000 0.967 26 S HN 0.239 nan 8.310 nan 0.000 0.495 27 P HA 0.030 nan 4.420 nan 0.000 0.271 27 P C -0.045 177.264 177.300 0.017 0.000 1.212 27 P CA 0.136 63.253 63.100 0.029 0.000 0.788 27 P CB 0.367 32.086 31.700 0.033 0.000 0.865 28 D N -0.519 119.890 120.400 0.015 0.000 2.323 28 D HA 0.014 4.654 4.640 -0.001 0.000 0.209 28 D C 0.127 176.433 176.300 0.011 0.000 0.973 28 D CA 0.995 54.999 54.000 0.006 0.000 0.874 28 D CB 0.266 41.070 40.800 0.006 0.000 0.930 28 D HN 0.435 nan 8.370 nan 0.000 0.521 29 E N -1.197 119.014 120.200 0.018 0.000 2.390 29 E HA 0.495 4.844 4.350 -0.001 0.000 0.277 29 E C 0.110 176.723 176.600 0.022 0.000 0.939 29 E CA -0.598 55.813 56.400 0.019 0.000 0.769 29 E CB 1.897 31.610 29.700 0.022 0.000 1.251 29 E HN -0.088 nan 8.360 nan 0.000 0.450 30 A N 1.969 124.801 122.820 0.019 0.000 1.908 30 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 30 A C 1.890 179.489 177.584 0.026 0.000 1.181 30 A CA 2.315 54.364 52.037 0.020 0.000 0.627 30 A CB -0.821 18.189 19.000 0.016 0.000 0.818 30 A HN 0.806 nan 8.150 nan 0.000 0.445 31 E N 0.156 120.373 120.200 0.028 0.000 2.171 31 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 31 E C 1.549 178.175 176.600 0.044 0.000 0.997 31 E CA 1.425 57.846 56.400 0.035 0.000 0.810 31 E CB -0.608 29.110 29.700 0.031 0.000 0.738 31 E HN 0.604 nan 8.360 nan 0.000 0.467 32 L N 0.698 121.947 121.223 0.042 0.000 2.622 32 L HA 0.036 4.376 4.340 -0.001 0.000 0.233 32 L C 0.455 177.355 176.870 0.051 0.000 1.156 32 L CA -0.423 54.448 54.840 0.051 0.000 0.866 32 L CB -0.186 41.902 42.059 0.048 0.000 0.980 32 L HN 0.157 nan 8.230 nan 0.000 0.448 33 L N 1.272 122.519 121.223 0.040 0.000 2.477 33 L HA 0.066 4.406 4.340 -0.001 0.000 0.272 33 L C -0.212 176.672 176.870 0.024 0.000 1.157 33 L CA 0.672 55.531 54.840 0.031 0.000 0.889 33 L CB 0.835 42.905 42.059 0.018 0.000 1.158 33 L HN -0.067 nan 8.230 nan 0.000 0.473 34 L N 7.872 129.115 121.223 0.033 0.000 2.549 34 L HA 0.509 4.849 4.340 -0.001 0.000 0.260 34 L C -2.468 174.447 176.870 0.076 0.000 1.109 34 L CA -1.410 53.437 54.840 0.011 0.000 0.900 34 L CB 1.051 43.147 42.059 0.061 0.000 1.119 34 L HN 0.391 nan 8.230 nan 0.000 0.471 35 P HA 0.238 nan 4.420 nan 0.000 0.277 35 P C 0.609 177.824 177.300 -0.142 0.000 1.240 35 P CA -0.474 62.597 63.100 -0.048 0.000 0.798 35 P CB 1.202 32.839 31.700 -0.104 0.000 0.979 36 R N 1.828 121.996 120.500 -0.554 0.000 2.113 36 R HA -0.236 4.104 4.340 -0.001 0.000 0.244 36 R C 1.119 177.248 176.300 -0.286 0.000 1.142 36 R CA 2.285 57.893 56.100 -0.820 0.000 0.953 36 R CB -0.672 28.893 30.300 -1.226 0.000 0.860 36 R HN 0.343 nan 8.270 nan 0.000 0.438 37 D N -0.052 120.205 120.400 -0.239 0.000 2.133 37 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 37 D C 1.996 178.221 176.300 -0.124 0.000 0.997 37 D CA 1.639 55.552 54.000 -0.144 0.000 0.840 37 D CB -0.183 40.538 40.800 -0.132 0.000 0.947 37 D HN 0.178 nan 8.370 nan 0.000 0.452 38 V N 0.511 120.293 119.914 -0.221 0.000 2.261 38 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 38 V C 2.688 178.480 176.094 -0.503 0.000 1.047 38 V CA 1.052 63.081 62.300 -0.452 0.000 1.015 38 V CB -0.597 30.813 31.823 -0.688 0.000 0.642 38 V HN 0.045 nan 8.190 nan 0.000 0.446 39 V N 0.125 119.902 119.914 -0.229 0.000 2.231 39 V HA -0.362 3.758 4.120 -0.001 0.000 0.248 39 V C 2.444 178.683 176.094 0.241 0.000 1.054 39 V CA 2.531 64.895 62.300 0.107 0.000 1.015 39 V CB -0.823 31.173 31.823 0.288 0.000 0.638 39 V HN 0.592 nan 8.190 nan 0.000 0.444 40 E N -1.021 119.284 120.200 0.176 0.000 2.085 40 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 40 E C 2.206 178.984 176.600 0.296 0.000 0.994 40 E CA 1.587 58.116 56.400 0.215 0.000 0.801 40 E CB -0.311 29.468 29.700 0.133 0.000 0.743 40 E HN 0.770 nan 8.360 nan 0.000 0.453 41 H N -1.071 118.069 119.070 0.116 0.000 2.387 41 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 41 H C 1.494 177.033 175.328 0.352 0.000 1.090 41 H CA 1.077 57.214 56.048 0.147 0.000 1.332 41 H CB 0.123 29.926 29.762 0.070 0.000 1.386 41 H HN 0.215 nan 8.280 nan 0.000 0.516 42 W N 1.177 122.484 121.300 0.011 0.000 2.380 42 W HA -0.101 4.559 4.660 -0.001 0.000 0.317 42 W C 2.614 179.210 176.519 0.127 0.000 1.196 42 W CA 0.425 57.701 57.345 -0.115 0.000 1.307 42 W CB -1.108 28.187 29.460 -0.276 0.000 1.157 42 W HN 0.181 nan 8.180 nan 0.000 0.483 43 L N -0.512 121.077 121.223 0.610 0.000 2.051 43 L HA -0.324 4.015 4.340 -0.001 0.000 0.214 43 L C 2.762 179.826 176.870 0.322 0.000 1.076 43 L CA 2.025 57.161 54.840 0.494 0.000 0.758 43 L CB -1.384 40.898 42.059 0.372 0.000 0.890 43 L HN 0.159 nan 8.230 nan 0.000 0.433 44 H N 0.418 119.622 119.070 0.224 0.000 2.353 44 H HA -0.175 4.381 4.556 -0.001 0.000 0.298 44 H C 1.792 177.195 175.328 0.124 0.000 1.103 44 H CA 1.874 58.022 56.048 0.167 0.000 1.293 44 H CB 0.207 30.088 29.762 0.198 0.000 1.372 44 H HN 0.382 nan 8.280 nan 0.000 0.501 45 A N 1.110 124.121 122.820 0.319 0.000 2.478 45 A HA 0.022 4.342 4.320 -0.001 0.000 0.210 45 A C 1.433 179.061 177.584 0.074 0.000 1.728 45 A CA 0.507 52.647 52.037 0.170 0.000 0.622 45 A CB -0.937 18.095 19.000 0.053 0.000 1.231 45 A HN 0.572 nan 8.150 nan 0.000 0.497 57 L N 3.150 124.444 121.223 0.118 0.000 2.578 57 L HA 0.172 4.511 4.340 -0.001 0.000 0.279 57 L C -1.942 175.005 176.870 0.127 0.000 1.227 57 L CA -0.389 54.523 54.840 0.119 0.000 0.900 57 L CB 0.232 42.347 42.059 0.094 0.000 1.144 57 L HN 0.445 nan 8.230 nan 0.000 0.496 58 P HA 0.110 nan 4.420 nan 0.000 0.274 58 P C -1.022 176.319 177.300 0.067 0.000 1.231 58 P CA -0.336 62.822 63.100 0.096 0.000 0.790 58 P CB 0.683 32.425 31.700 0.069 0.000 0.951 59 L N 3.786 125.013 121.223 0.007 0.000 2.345 59 L HA 0.380 4.719 4.340 -0.001 0.000 0.274 59 L C -0.546 176.249 176.870 -0.125 0.000 0.999 59 L CA -0.410 54.400 54.840 -0.050 0.000 0.849 59 L CB 0.413 42.432 42.059 -0.067 0.000 1.220 59 L HN 0.500 nan 8.230 nan 0.000 0.422 60 N N 5.354 123.951 118.700 -0.172 0.000 2.906 60 N HA 0.568 5.308 4.740 -0.001 0.000 0.327 60 N C -0.860 174.479 175.510 -0.284 0.000 1.344 60 N CA -0.790 52.118 53.050 -0.237 0.000 0.823 60 N CB 1.131 39.458 38.487 -0.267 0.000 1.351 60 N HN 0.243 nan 8.380 nan 0.000 0.604 61 I N 0.416 120.820 120.570 -0.278 0.000 2.362 61 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 61 I C -0.095 175.931 176.117 -0.151 0.000 0.994 61 I CA -0.314 60.810 61.300 -0.293 0.000 1.158 61 I CB 0.157 37.975 38.000 -0.304 0.000 1.315 61 I HN 0.688 nan 8.210 nan 0.000 0.451 62 N N 5.480 124.094 118.700 -0.143 0.000 2.721 62 N HA -0.243 4.497 4.740 -0.001 0.000 0.249 62 N C 0.532 176.027 175.510 -0.025 0.000 1.072 62 N CA 0.910 53.914 53.050 -0.076 0.000 0.710 62 N CB -0.956 37.575 38.487 0.073 0.000 0.993 62 N HN 0.710 nan 8.380 nan 0.000 0.547 63 H N -3.503 115.583 119.070 0.026 0.000 3.631 63 H HA -0.217 4.338 4.556 -0.001 0.000 0.202 63 H C 0.033 175.326 175.328 -0.059 0.000 1.029 63 H CA 1.453 57.523 56.048 0.036 0.000 1.208 63 H CB -1.355 28.508 29.762 0.168 0.000 1.124 63 H HN 0.555 nan 8.280 nan 0.000 0.329 64 D N 1.986 122.392 120.400 0.011 0.000 2.358 64 D HA 0.040 4.679 4.640 -0.001 0.000 0.258 64 D C 0.873 177.116 176.300 -0.095 0.000 1.223 64 D CA 0.434 54.423 54.000 -0.019 0.000 0.886 64 D CB 0.440 41.229 40.800 -0.019 0.000 1.120 64 D HN 0.510 nan 8.370 nan 0.000 0.482 65 D N 0.836 121.186 120.400 -0.083 0.000 2.378 65 D HA -0.139 4.501 4.640 -0.001 0.000 0.227 65 D C 1.251 177.485 176.300 -0.110 0.000 1.012 65 D CA 0.516 54.447 54.000 -0.114 0.000 0.905 65 D CB -0.047 40.715 40.800 -0.064 0.000 0.895 65 D HN 0.291 nan 8.370 nan 0.000 0.532 66 T N -3.542 110.940 114.554 -0.120 0.000 3.176 66 T HA 0.532 4.882 4.350 -0.001 0.000 0.263 66 T C 0.714 175.243 174.700 -0.285 0.000 1.021 66 T CA -0.199 61.800 62.100 -0.169 0.000 0.905 66 T CB 0.192 68.976 68.868 -0.141 0.000 1.057 66 T HN 0.174 nan 8.240 nan 0.000 0.558 67 A N 0.929 123.620 122.820 -0.214 0.000 3.234 67 A HA 0.634 4.953 4.320 -0.001 0.000 0.247 67 A C -0.190 177.372 177.584 -0.037 0.000 0.938 67 A CA -0.451 51.478 52.037 -0.180 0.000 1.039 67 A CB 0.325 19.292 19.000 -0.055 0.000 1.197 67 A HN 0.355 nan 8.150 nan 0.000 0.498 68 V N 1.651 121.550 119.914 -0.025 0.000 2.455 68 V HA 0.141 4.260 4.120 -0.001 0.000 0.273 68 V C 1.525 177.632 176.094 0.021 0.000 1.045 68 V CA 0.596 62.873 62.300 -0.039 0.000 0.976 68 V CB 1.066 32.868 31.823 -0.035 0.000 0.993 68 V HN 0.742 nan 8.190 nan 0.000 0.475 69 V N 2.107 121.922 119.914 -0.166 0.000 3.644 69 V HA 0.724 4.843 4.120 -0.001 0.000 0.267 69 V C 0.767 176.800 176.094 -0.103 0.000 1.277 69 V CA 1.145 63.288 62.300 -0.262 0.000 1.096 69 V CB -0.084 31.278 31.823 -0.769 0.000 0.828 69 V HN 0.942 nan 8.190 nan 0.000 0.446 70 G N 0.184 108.955 108.800 -0.049 0.000 2.562 70 G HA2 0.511 4.471 3.960 -0.001 0.000 0.190 70 G HA3 0.511 4.471 3.960 -0.001 0.000 0.190 70 G C -1.188 173.788 174.900 0.127 0.000 1.196 70 G CA 0.018 45.149 45.100 0.053 0.000 0.986 70 G HN 0.940 nan 8.290 nan 0.000 0.512 71 H N -1.536 117.515 119.070 -0.032 0.000 2.990 71 H HA 0.699 5.255 4.556 -0.001 0.000 0.343 71 H C -1.487 173.844 175.328 0.004 0.000 1.270 71 H CA -0.865 55.180 56.048 -0.006 0.000 1.118 71 H CB 1.098 30.868 29.762 0.013 0.000 1.861 71 H HN 0.517 nan 8.280 nan 0.000 0.544 72 V N 1.406 121.259 119.914 -0.101 0.000 2.461 72 V HA 0.341 4.461 4.120 -0.001 0.000 0.275 72 V C 1.269 177.289 176.094 -0.123 0.000 1.047 72 V CA 0.497 62.716 62.300 -0.135 0.000 0.955 72 V CB 0.525 32.325 31.823 -0.039 0.000 0.988 72 V HN 0.997 nan 8.190 nan 0.000 0.471 73 A N 4.385 127.122 122.820 -0.138 0.000 2.044 73 A HA 0.747 5.067 4.320 -0.001 0.000 0.213 73 A C 0.939 178.623 177.584 0.168 0.000 1.169 73 A CA 0.843 52.913 52.037 0.055 0.000 0.724 73 A CB 0.208 19.279 19.000 0.119 0.000 0.840 73 A HN 1.185 nan 8.150 nan 0.000 0.463 74 A N -0.733 122.153 122.820 0.111 0.000 2.589 74 A HA 0.700 5.020 4.320 -0.001 0.000 0.296 74 A C -1.087 176.518 177.584 0.035 0.000 1.062 74 A CA -0.412 51.704 52.037 0.133 0.000 0.686 74 A CB 0.949 20.122 19.000 0.289 0.000 1.282 74 A HN 0.070 nan 8.150 nan 0.000 0.404 75 M N 1.293 120.907 119.600 0.025 0.000 2.393 75 M HA 0.602 5.082 4.480 -0.001 0.000 0.299 75 M C -1.013 175.304 176.300 0.029 0.000 1.103 75 M CA -0.300 54.978 55.300 -0.037 0.000 0.910 75 M CB 1.889 34.419 32.600 -0.117 0.000 1.659 75 M HN 0.913 nan 8.290 nan 0.000 0.445 76 Q N 0.806 120.634 119.800 0.046 0.000 2.352 76 Q HA 0.384 4.723 4.340 -0.001 0.000 0.270 76 Q C -1.428 174.632 176.000 0.101 0.000 1.006 76 Q CA -0.130 55.719 55.803 0.077 0.000 0.880 76 Q CB 2.329 31.108 28.738 0.069 0.000 1.392 76 Q HN 0.684 nan 8.270 nan 0.000 0.401 77 S N 3.345 119.126 115.700 0.136 0.000 2.464 77 S HA 0.510 4.979 4.470 -0.001 0.000 0.313 77 S C 0.333 175.051 174.600 0.196 0.000 1.078 77 S CA -0.186 58.139 58.200 0.209 0.000 1.096 77 S CB -0.611 62.756 63.200 0.279 0.000 1.032 77 S HN 0.517 nan 8.310 nan 0.000 0.498 78 V N 4.339 124.366 119.914 0.188 0.000 4.410 78 V HA 0.483 4.602 4.120 -0.001 0.000 0.268 78 V C 1.948 178.169 176.094 0.211 0.000 1.081 78 V CA -0.218 62.173 62.300 0.152 0.000 0.733 78 V CB -0.192 31.698 31.823 0.112 0.000 1.170 78 V HN 0.756 nan 8.190 nan 0.000 0.374 79 R N -0.184 120.421 120.500 0.175 0.000 2.075 79 R HA -0.001 4.339 4.340 -0.001 0.000 0.220 79 R C 1.654 178.075 176.300 0.203 0.000 1.118 79 R CA 1.704 57.902 56.100 0.164 0.000 0.986 79 R CB -0.518 29.836 30.300 0.091 0.000 0.884 79 R HN 0.854 nan 8.270 nan 0.000 0.439 80 D N -0.263 120.200 120.400 0.106 0.000 2.355 80 D HA 0.198 4.838 4.640 -0.001 0.000 0.218 80 D C 0.526 176.689 176.300 -0.229 0.000 1.004 80 D CA 0.889 54.861 54.000 -0.046 0.000 0.880 80 D CB 0.896 41.554 40.800 -0.237 0.000 0.911 80 D HN 0.487 nan 8.370 nan 0.000 0.528 81 G N -0.453 108.212 108.800 -0.226 0.000 2.333 81 G HA2 0.238 4.197 3.960 -0.001 0.000 0.288 81 G HA3 0.238 4.197 3.960 -0.001 0.000 0.288 81 G C -2.036 172.688 174.900 -0.294 0.000 1.286 81 G CA -1.104 43.444 45.100 -0.920 0.000 0.865 81 G HN 0.090 nan 8.290 nan 0.000 0.506 82 L N 0.447 121.521 121.223 -0.249 0.000 2.276 82 L HA 0.858 5.198 4.340 -0.001 0.000 0.286 82 L C -1.012 175.904 176.870 0.078 0.000 1.061 82 L CA -0.802 54.041 54.840 0.006 0.000 0.807 82 L CB 0.790 42.836 42.059 -0.023 0.000 1.177 82 L HN 0.538 nan 8.230 nan 0.000 0.429 83 F N 6.138 125.941 119.950 -0.245 0.000 2.507 83 F HA 0.619 5.146 4.527 -0.001 0.000 0.325 83 F C -0.259 175.324 175.800 -0.362 0.000 1.116 83 F CA -0.680 56.989 58.000 -0.551 0.000 0.930 83 F CB 1.176 39.641 39.000 -0.892 0.000 1.146 83 F HN 0.838 nan 8.300 nan 0.000 0.447 84 C N 7.038 125.848 119.300 -0.817 0.000 2.779 84 C HA 0.827 5.287 4.460 -0.001 0.000 0.314 84 C C -1.903 172.734 174.990 -0.589 0.000 1.231 84 C CA -0.932 57.802 59.018 -0.474 0.000 1.652 84 C CB 1.536 29.072 27.740 -0.340 0.000 2.198 84 C HN 0.870 nan 8.230 nan 0.000 0.483 85 L N 3.511 124.593 121.223 -0.234 0.000 2.372 85 L HA 0.708 5.048 4.340 -0.001 0.000 0.273 85 L C 0.260 177.059 176.870 -0.118 0.000 0.989 85 L CA 0.491 55.235 54.840 -0.160 0.000 0.841 85 L CB 0.687 42.727 42.059 -0.031 0.000 1.225 85 L HN 1.226 nan 8.230 nan 0.000 0.414 86 G N 3.107 111.826 108.800 -0.136 0.000 2.441 86 G HA2 0.502 4.462 3.960 -0.001 0.000 0.334 86 G HA3 0.502 4.462 3.960 -0.001 0.000 0.334 86 G C -1.174 173.663 174.900 -0.104 0.000 1.161 86 G CA -0.378 44.635 45.100 -0.145 0.000 0.935 86 G HN 0.671 nan 8.290 nan 0.000 0.488 87 C N 2.029 121.175 119.300 -0.257 0.000 2.322 87 C HA 0.628 5.088 4.460 -0.001 0.000 0.324 87 C C -0.049 174.815 174.990 -0.210 0.000 1.249 87 C CA -0.543 58.274 59.018 -0.335 0.000 1.453 87 C CB -0.094 27.401 27.740 -0.408 0.000 2.145 87 C HN 0.534 nan 8.230 nan 0.000 0.466 88 V N 6.899 126.718 119.914 -0.157 0.000 2.498 88 V HA 0.442 4.561 4.120 -0.001 0.000 0.279 88 V C 1.268 177.324 176.094 -0.065 0.000 1.048 88 V CA 0.739 63.003 62.300 -0.061 0.000 0.967 88 V CB 1.257 33.098 31.823 0.030 0.000 0.988 88 V HN 1.032 nan 8.190 nan 0.000 0.473 89 T N -0.693 113.852 114.554 -0.016 0.000 3.048 89 T HA 0.071 4.420 4.350 -0.001 0.000 0.254 89 T C 1.063 175.763 174.700 0.001 0.000 0.942 89 T CA 0.566 62.659 62.100 -0.011 0.000 0.931 89 T CB 0.074 68.953 68.868 0.019 0.000 1.220 89 T HN 0.575 nan 8.240 nan 0.000 0.503 90 S N 4.762 120.469 115.700 0.013 0.000 2.887 90 S HA 0.085 4.555 4.470 -0.001 0.000 0.337 90 S C -0.707 173.885 174.600 -0.013 0.000 1.209 90 S CA -0.733 57.474 58.200 0.013 0.000 1.186 90 S CB 0.554 63.750 63.200 -0.006 0.000 0.925 90 S HN 0.324 nan 8.310 nan 0.000 0.522 91 P HA -0.130 nan 4.420 nan 0.000 0.218 91 P C 1.286 178.544 177.300 -0.070 0.000 1.149 91 P CA 0.953 64.027 63.100 -0.043 0.000 0.817 91 P CB 0.136 31.821 31.700 -0.025 0.000 0.785 92 R N -1.155 119.322 120.500 -0.039 0.000 2.070 92 R HA -0.129 4.210 4.340 -0.001 0.000 0.233 92 R C 2.443 178.615 176.300 -0.213 0.000 1.137 92 R CA 1.466 57.544 56.100 -0.037 0.000 0.945 92 R CB -1.025 29.368 30.300 0.154 0.000 0.845 92 R HN 0.166 nan 8.270 nan 0.000 0.430 93 F N 1.460 121.012 119.950 -0.664 0.000 2.102 93 F HA -0.133 4.393 4.527 -0.000 0.000 0.298 93 F C 1.917 177.467 175.800 -0.416 0.000 1.105 93 F CA 1.355 58.832 58.000 -0.871 0.000 1.239 93 F CB -0.351 37.974 39.000 -1.126 0.000 0.991 93 F HN -0.088 nan 8.300 nan 0.000 0.474 94 L N 0.132 121.144 121.223 -0.352 0.000 2.079 94 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 94 L C 2.500 179.155 176.870 -0.358 0.000 1.081 94 L CA 1.663 56.277 54.840 -0.376 0.000 0.752 94 L CB -0.707 41.248 42.059 -0.174 0.000 0.896 94 L HN 0.197 nan 8.230 nan 0.000 0.433 95 E N 0.995 121.032 120.200 -0.271 0.000 2.031 95 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 95 E C 2.048 178.481 176.600 -0.278 0.000 0.994 95 E CA 1.590 57.857 56.400 -0.223 0.000 0.800 95 E CB -0.288 29.323 29.700 -0.148 0.000 0.752 95 E HN 0.406 nan 8.360 nan 0.000 0.447 96 I N -0.162 120.221 120.570 -0.311 0.000 2.151 96 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 96 I C 2.344 178.193 176.117 -0.446 0.000 1.080 96 I CA 1.153 62.262 61.300 -0.318 0.000 1.339 96 I CB -0.426 37.409 38.000 -0.275 0.000 1.039 96 I HN 0.034 nan 8.210 nan 0.000 0.409 97 V N 0.677 120.234 119.914 -0.596 0.000 2.469 97 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 97 V C 2.639 178.363 176.094 -0.615 0.000 1.064 97 V CA 1.697 63.587 62.300 -0.684 0.000 1.066 97 V CB -0.802 30.612 31.823 -0.681 0.000 0.667 97 V HN 0.402 nan 8.190 nan 0.000 0.461 98 R N -0.238 120.004 120.500 -0.430 0.000 2.093 98 R HA -0.031 4.308 4.340 -0.001 0.000 0.224 98 R C 2.475 178.588 176.300 -0.311 0.000 1.101 98 R CA 0.946 56.854 56.100 -0.319 0.000 0.979 98 R CB -0.153 30.006 30.300 -0.234 0.000 0.877 98 R HN 0.424 nan 8.270 nan 0.000 0.441 99 R N -0.207 120.104 120.500 -0.314 0.000 2.075 99 R HA -0.011 4.328 4.340 -0.001 0.000 0.232 99 R C 2.122 178.239 176.300 -0.304 0.000 1.126 99 R CA 1.278 57.222 56.100 -0.260 0.000 0.963 99 R CB -0.356 29.811 30.300 -0.222 0.000 0.858 99 R HN 0.162 nan 8.270 nan 0.000 0.435 100 A N 1.336 123.883 122.820 -0.456 0.000 1.897 100 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 100 A C 2.327 179.579 177.584 -0.554 0.000 1.181 100 A CA 1.714 53.437 52.037 -0.523 0.000 0.620 100 A CB -0.497 18.055 19.000 -0.746 0.000 0.821 100 A HN 0.435 nan 8.150 nan 0.000 0.443 101 S N 0.037 115.297 115.700 -0.733 0.000 2.383 101 S HA -0.227 4.243 4.470 -0.001 0.000 0.229 101 S C 1.629 176.128 174.600 -0.168 0.000 1.030 101 S CA 1.659 59.631 58.200 -0.381 0.000 1.002 101 S CB -0.471 62.555 63.200 -0.291 0.000 0.829 101 S HN 0.468 nan 8.310 nan 0.000 0.467 102 E N 1.235 121.322 120.200 -0.189 0.000 2.396 102 E HA 0.020 4.369 4.350 -0.001 0.000 0.200 102 E C 0.739 177.288 176.600 -0.085 0.000 1.023 102 E CA 0.821 57.150 56.400 -0.118 0.000 0.857 102 E CB 0.034 29.659 29.700 -0.124 0.000 0.775 102 E HN 0.361 nan 8.360 nan 0.000 0.525 103 K N -0.434 119.911 120.400 -0.091 0.000 2.934 103 K HA 0.198 4.518 4.320 -0.001 0.000 0.210 103 K C -0.718 175.876 176.600 -0.011 0.000 1.122 103 K CA -0.062 56.195 56.287 -0.051 0.000 1.033 103 K CB 0.937 33.400 32.500 -0.061 0.000 0.779 103 K HN -0.114 nan 8.250 nan 0.000 0.459 104 S N 0.823 116.532 115.700 0.014 0.000 2.596 104 S HA 0.183 4.652 4.470 -0.001 0.000 0.318 104 S C 0.801 175.427 174.600 0.043 0.000 1.097 104 S CA -0.382 57.858 58.200 0.067 0.000 1.080 104 S CB 1.540 64.847 63.200 0.178 0.000 0.991 104 S HN 0.181 nan 8.310 nan 0.000 0.471 105 E N 3.746 123.964 120.200 0.029 0.000 2.333 105 E HA -0.059 4.290 4.350 -0.001 0.000 0.198 105 E C 1.405 178.018 176.600 0.022 0.000 1.007 105 E CA 0.934 57.346 56.400 0.019 0.000 0.845 105 E CB -0.148 29.558 29.700 0.011 0.000 0.766 105 E HN 0.698 nan 8.360 nan 0.000 0.507 106 L N -0.739 120.501 121.223 0.028 0.000 2.007 106 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 106 L C 2.178 179.071 176.870 0.039 0.000 1.073 106 L CA 1.402 56.256 54.840 0.023 0.000 0.744 106 L CB -0.817 41.246 42.059 0.006 0.000 0.898 106 L HN 0.050 nan 8.230 nan 0.000 0.435 107 V N -0.794 119.159 119.914 0.065 0.000 2.231 107 V HA -0.365 3.754 4.120 -0.001 0.000 0.250 107 V C 2.730 178.853 176.094 0.048 0.000 1.058 107 V CA 2.117 64.463 62.300 0.075 0.000 1.022 107 V CB -1.301 30.584 31.823 0.104 0.000 0.640 107 V HN 0.636 nan 8.190 nan 0.000 0.445 108 S N -0.920 114.800 115.700 0.034 0.000 2.407 108 S HA -0.278 4.191 4.470 -0.001 0.000 0.235 108 S C 2.064 176.676 174.600 0.020 0.000 1.036 108 S CA 1.717 59.928 58.200 0.019 0.000 1.013 108 S CB -0.433 62.773 63.200 0.011 0.000 0.820 108 S HN 0.537 nan 8.310 nan 0.000 0.476 109 R N 0.290 120.804 120.500 0.023 0.000 2.328 109 R HA 0.113 4.453 4.340 -0.001 0.000 0.207 109 R C 1.299 177.614 176.300 0.024 0.000 1.056 109 R CA 0.451 56.562 56.100 0.019 0.000 1.016 109 R CB -0.508 29.802 30.300 0.017 0.000 0.872 109 R HN 0.525 nan 8.270 nan 0.000 0.471 110 G N 1.037 109.859 108.800 0.037 0.000 2.855 110 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.352 110 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.352 110 G C -2.619 172.312 174.900 0.051 0.000 1.415 110 G CA -0.622 44.507 45.100 0.047 0.000 0.871 110 G HN 0.142 nan 8.290 nan 0.000 0.543 111 P HA 0.629 nan 4.420 nan 0.000 0.304 111 P C 0.158 177.440 177.300 -0.030 0.000 1.310 111 P CA -0.501 62.604 63.100 0.009 0.000 0.796 111 P CB 0.947 32.628 31.700 -0.031 0.000 1.297 112 V N -0.196 119.680 119.914 -0.063 0.000 2.843 112 V HA 0.015 4.135 4.120 -0.001 0.000 0.305 112 V C 2.235 178.298 176.094 -0.051 0.000 1.065 112 V CA 0.855 63.124 62.300 -0.052 0.000 1.116 112 V CB -0.285 31.504 31.823 -0.056 0.000 0.968 112 V HN 0.989 nan 8.190 nan 0.000 0.487 113 S N 4.166 119.847 115.700 -0.031 0.000 2.231 113 S HA -0.261 4.208 4.470 -0.001 0.000 0.510 113 S C 0.408 174.995 174.600 -0.021 0.000 0.966 113 S CA 2.647 60.833 58.200 -0.023 0.000 3.134 113 S CB -1.703 61.486 63.200 -0.019 0.000 2.216 113 S HN 0.994 nan 8.310 nan 0.000 0.542 114 P HA 0.334 nan 4.420 nan 0.000 0.251 114 P C 0.178 177.465 177.300 -0.022 0.000 1.223 114 P CA 0.093 63.185 63.100 -0.013 0.000 0.796 114 P CB -0.150 31.549 31.700 -0.001 0.000 1.068 115 L N 1.678 122.869 121.223 -0.053 0.000 2.380 115 L HA 0.163 4.503 4.340 -0.001 0.000 0.273 115 L C 1.017 177.863 176.870 -0.040 0.000 1.138 115 L CA -0.497 54.288 54.840 -0.091 0.000 0.832 115 L CB 0.742 42.644 42.059 -0.262 0.000 1.124 115 L HN 0.091 nan 8.230 nan 0.000 0.454 116 Q N 3.397 123.198 119.800 0.003 0.000 2.259 116 Q HA 0.429 4.769 4.340 -0.001 0.000 0.249 116 Q C -2.516 173.551 176.000 0.113 0.000 0.914 116 Q CA -2.185 53.640 55.803 0.037 0.000 0.904 116 Q CB 0.566 29.312 28.738 0.014 0.000 1.213 116 Q HN 0.313 nan 8.270 nan 0.000 0.428 117 P HA -0.044 nan 4.420 nan 0.000 0.261 117 P C -1.065 176.271 177.300 0.060 0.000 1.183 117 P CA 0.515 63.672 63.100 0.096 0.000 0.761 117 P CB 0.376 32.103 31.700 0.045 0.000 0.785 118 D N 3.174 123.603 120.400 0.049 0.000 2.364 118 D HA 0.060 4.699 4.640 -0.001 0.000 0.251 118 D C 0.676 176.927 176.300 -0.083 0.000 1.282 118 D CA -0.352 53.599 54.000 -0.082 0.000 0.927 118 D CB 0.662 41.309 40.800 -0.255 0.000 1.267 118 D HN 0.090 nan 8.370 nan 0.000 0.531 119 K N 0.352 120.724 120.400 -0.048 0.000 2.020 119 K HA -0.117 4.202 4.320 -0.001 0.000 0.212 119 K C 1.877 178.454 176.600 -0.037 0.000 1.050 119 K CA 1.246 57.516 56.287 -0.029 0.000 0.929 119 K CB 0.123 32.593 32.500 -0.049 0.000 0.714 119 K HN 0.196 nan 8.250 nan 0.000 0.443 120 V N 1.252 121.108 119.914 -0.097 0.000 2.392 120 V HA -0.225 3.894 4.120 -0.001 0.000 0.249 120 V C 2.342 178.373 176.094 -0.106 0.000 1.059 120 V CA 1.493 63.726 62.300 -0.112 0.000 1.051 120 V CB -0.330 31.399 31.823 -0.156 0.000 0.658 120 V HN 0.123 nan 8.190 nan 0.000 0.455 121 V N -0.267 119.542 119.914 -0.175 0.000 2.244 121 V HA -0.241 3.878 4.120 -0.001 0.000 0.244 121 V C 2.414 178.398 176.094 -0.184 0.000 1.042 121 V CA 2.128 64.277 62.300 -0.252 0.000 1.006 121 V CB -0.589 30.935 31.823 -0.499 0.000 0.641 121 V HN 0.601 nan 8.190 nan 0.000 0.446 122 E N -0.508 119.621 120.200 -0.119 0.000 2.070 122 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 122 E C 2.048 178.654 176.600 0.010 0.000 1.004 122 E CA 1.908 58.331 56.400 0.039 0.000 0.805 122 E CB -0.324 29.443 29.700 0.110 0.000 0.744 122 E HN 0.606 nan 8.360 nan 0.000 0.451 123 F N 1.278 121.163 119.950 -0.109 0.000 2.161 123 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 123 F C 1.860 177.565 175.800 -0.158 0.000 1.089 123 F CA 1.250 59.176 58.000 -0.124 0.000 1.282 123 F CB 0.013 38.927 39.000 -0.143 0.000 1.010 123 F HN -0.086 nan 8.300 nan 0.000 0.485 124 L N -1.006 120.101 121.223 -0.193 0.000 2.109 124 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 124 L C 2.486 179.126 176.870 -0.382 0.000 1.086 124 L CA 1.094 55.713 54.840 -0.369 0.000 0.760 124 L CB -0.907 40.730 42.059 -0.702 0.000 0.910 124 L HN 0.003 nan 8.230 nan 0.000 0.437 125 S N 0.354 115.943 115.700 -0.185 0.000 2.356 125 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 125 S C 2.055 176.666 174.600 0.019 0.000 1.032 125 S CA 1.399 59.699 58.200 0.167 0.000 1.005 125 S CB -0.704 62.640 63.200 0.239 0.000 0.867 125 S HN 0.592 nan 8.310 nan 0.000 0.449 126 G N 0.335 109.052 108.800 -0.138 0.000 2.422 126 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.218 126 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.218 126 G C 1.563 176.254 174.900 -0.349 0.000 1.140 126 G CA 1.084 46.062 45.100 -0.205 0.000 0.775 126 G HN 0.527 nan 8.290 nan 0.000 0.545 127 S N -0.591 114.755 115.700 -0.591 0.000 2.348 127 S HA 0.102 4.571 4.470 -0.001 0.000 0.219 127 S C 0.520 174.623 174.600 -0.827 0.000 1.033 127 S CA 0.324 58.000 58.200 -0.872 0.000 0.974 127 S CB -0.137 62.265 63.200 -1.331 0.000 0.868 127 S HN 0.340 nan 8.310 nan 0.000 0.459 128 Y N 0.721 121.004 120.300 -0.029 0.000 2.747 128 Y HA 0.628 5.178 4.550 -0.001 0.000 0.362 128 Y C 0.850 176.881 175.900 0.217 0.000 1.026 128 Y CA -0.431 57.730 58.100 0.101 0.000 1.135 128 Y CB 0.306 38.857 38.460 0.152 0.000 1.175 128 Y HN 0.259 nan 8.280 nan 0.000 0.643 129 A N 0.953 123.885 122.820 0.186 0.000 2.168 129 A HA 0.286 4.605 4.320 -0.001 0.000 0.215 129 A C 1.344 179.012 177.584 0.141 0.000 1.152 129 A CA 1.032 53.175 52.037 0.177 0.000 0.716 129 A CB -0.320 18.735 19.000 0.092 0.000 0.794 129 A HN 0.673 nan 8.150 nan 0.000 0.465 130 G N -1.614 107.269 108.800 0.139 0.000 2.600 130 G HA2 0.545 4.505 3.960 -0.001 0.000 0.303 130 G HA3 0.545 4.505 3.960 -0.001 0.000 0.303 130 G C -1.466 173.473 174.900 0.065 0.000 1.253 130 G CA -0.504 44.652 45.100 0.093 0.000 0.974 130 G HN 0.028 nan 8.290 nan 0.000 0.483 131 L N 0.737 121.976 121.223 0.026 0.000 2.325 131 L HA 0.637 4.977 4.340 -0.001 0.000 0.281 131 L C 0.239 177.120 176.870 0.018 0.000 1.004 131 L CA -0.773 54.059 54.840 -0.013 0.000 0.823 131 L CB 1.605 43.614 42.059 -0.083 0.000 1.236 131 L HN 0.468 nan 8.230 nan 0.000 0.415 132 S N 3.523 119.238 115.700 0.024 0.000 2.473 132 S HA 0.722 5.192 4.470 -0.001 0.000 0.307 132 S C -1.007 173.691 174.600 0.163 0.000 1.094 132 S CA -0.537 57.729 58.200 0.109 0.000 1.070 132 S CB 0.917 64.224 63.200 0.177 0.000 1.019 132 S HN 0.478 nan 8.310 nan 0.000 0.480 133 L N 5.010 126.333 121.223 0.167 0.000 2.282 133 L HA 0.636 4.975 4.340 -0.001 0.000 0.288 133 L C 0.014 176.971 176.870 0.144 0.000 1.033 133 L CA 0.129 55.058 54.840 0.148 0.000 0.807 133 L CB 1.567 43.688 42.059 0.103 0.000 1.209 133 L HN 0.601 nan 8.230 nan 0.000 0.423 134 S N 3.326 119.040 115.700 0.023 0.000 2.499 134 S HA 0.716 5.186 4.470 -0.001 0.000 0.275 134 S C -0.136 174.441 174.600 -0.037 0.000 1.257 134 S CA -0.255 57.836 58.200 -0.181 0.000 1.050 134 S CB 0.129 62.870 63.200 -0.765 0.000 0.937 134 S HN 0.882 nan 8.310 nan 0.000 0.490 135 S N 3.019 118.733 115.700 0.023 0.000 2.851 135 S HA 0.551 5.020 4.470 -0.001 0.000 0.313 135 S C 0.629 175.236 174.600 0.012 0.000 1.163 135 S CA -1.020 57.239 58.200 0.098 0.000 0.850 135 S CB 1.440 64.844 63.200 0.340 0.000 1.245 135 S HN 0.845 nan 8.310 nan 0.000 0.558 136 R N 0.707 121.210 120.500 0.005 0.000 1.966 136 R HA 0.498 4.837 4.340 -0.001 0.000 0.191 136 R C 0.957 177.321 176.300 0.108 0.000 1.542 136 R CA -0.334 55.757 56.100 -0.016 0.000 1.210 136 R CB -0.087 30.112 30.300 -0.169 0.000 1.039 136 R HN 0.432 nan 8.270 nan 0.000 0.476 153 T N 2.632 117.059 114.554 -0.210 0.000 2.702 153 T HA -0.058 4.291 4.350 -0.001 0.000 0.487 153 T C -2.213 172.263 174.700 -0.374 0.000 0.797 153 T CA 0.375 62.338 62.100 -0.229 0.000 2.578 153 T CB -1.792 67.025 68.868 -0.085 0.000 1.695 153 T HN 0.524 nan 8.240 nan 0.000 0.564 154 P HA 0.122 nan 4.420 nan 0.000 0.218 154 P C 0.444 177.352 177.300 -0.653 0.000 1.149 154 P CA 0.708 63.183 63.100 -1.042 0.000 0.817 154 P CB 0.025 30.318 31.700 -2.346 0.000 0.785 155 F N 0.387 120.191 119.950 -0.242 0.000 2.434 155 F HA 0.155 4.682 4.527 -0.001 0.000 0.358 155 F C 1.588 177.335 175.800 -0.088 0.000 1.136 155 F CA -0.374 57.575 58.000 -0.085 0.000 1.157 155 F CB 0.248 39.252 39.000 0.007 0.000 1.167 155 F HN -0.258 nan 8.300 nan 0.000 0.539 156 K N 2.672 123.093 120.400 0.035 0.000 2.021 156 K HA 0.028 4.348 4.320 -0.001 0.000 0.205 156 K C 0.619 177.266 176.600 0.077 0.000 1.047 156 K CA 1.201 57.475 56.287 -0.022 0.000 0.943 156 K CB -0.291 32.102 32.500 -0.178 0.000 0.725 156 K HN 0.825 nan 8.250 nan 0.000 0.439 157 H N -3.454 115.692 119.070 0.127 0.000 2.894 157 H HA 0.332 4.887 4.556 -0.001 0.000 0.282 157 H C -1.382 174.004 175.328 0.096 0.000 1.448 157 H CA -0.875 55.231 56.048 0.096 0.000 1.158 157 H CB 0.547 30.358 29.762 0.082 0.000 1.818 157 H HN -0.227 nan 8.280 nan 0.000 0.493 158 V N 0.438 120.512 119.914 0.266 0.000 2.628 158 V HA 0.719 4.838 4.120 -0.001 0.000 0.306 158 V C -0.004 176.165 176.094 0.125 0.000 1.045 158 V CA -0.210 62.178 62.300 0.146 0.000 0.905 158 V CB 1.212 33.037 31.823 0.004 0.000 0.997 158 V HN 0.982 nan 8.190 nan 0.000 0.436 159 A N 4.888 127.723 122.820 0.026 0.000 2.371 159 A HA 0.825 5.144 4.320 -0.001 0.000 0.311 159 A C -0.865 176.629 177.584 -0.151 0.000 1.068 159 A CA -0.634 51.305 52.037 -0.163 0.000 0.744 159 A CB 1.006 19.684 19.000 -0.536 0.000 1.239 159 A HN 0.795 nan 8.150 nan 0.000 0.435 160 L N 2.111 123.247 121.223 -0.146 0.000 2.360 160 L HA 0.436 4.775 4.340 -0.001 0.000 0.276 160 L C 0.126 177.014 176.870 0.031 0.000 1.121 160 L CA -0.284 54.532 54.840 -0.039 0.000 0.845 160 L CB 0.116 42.113 42.059 -0.104 0.000 1.143 160 L HN 0.929 nan 8.230 nan 0.000 0.452 161 C N -0.063 119.340 119.300 0.172 0.000 3.236 161 C HA 0.441 4.901 4.460 -0.001 0.000 0.312 161 C C 1.489 176.612 174.990 0.222 0.000 1.374 161 C CA -0.354 58.798 59.018 0.223 0.000 1.455 161 C CB 1.435 29.227 27.740 0.086 0.000 1.834 161 C HN 0.848 nan 8.230 nan 0.000 0.460 162 S N 0.008 115.797 115.700 0.149 0.000 2.474 162 S HA 0.187 4.657 4.470 -0.001 0.000 0.235 162 S C 0.370 175.006 174.600 0.059 0.000 0.997 162 S CA 0.917 59.148 58.200 0.052 0.000 0.949 162 S CB -0.679 62.516 63.200 -0.009 0.000 0.766 162 S HN 1.499 nan 8.310 nan 0.000 0.517 163 V N 0.191 120.153 119.914 0.080 0.000 2.871 163 V HA 0.571 4.690 4.120 -0.001 0.000 0.283 163 V C 0.348 176.493 176.094 0.085 0.000 1.422 163 V CA -0.731 61.615 62.300 0.076 0.000 0.943 163 V CB 0.907 32.767 31.823 0.060 0.000 1.125 163 V HN 0.347 nan 8.190 nan 0.000 0.440 164 G N 2.317 111.168 108.800 0.085 0.000 2.594 164 G HA2 0.357 4.316 3.960 -0.001 0.000 0.243 164 G HA3 0.357 4.316 3.960 -0.001 0.000 0.243 164 G C 0.567 175.520 174.900 0.088 0.000 1.229 164 G CA -0.319 44.835 45.100 0.089 0.000 0.843 164 G HN 0.765 nan 8.290 nan 0.000 0.578 165 R N -0.049 120.508 120.500 0.095 0.000 2.161 165 R HA 0.041 4.381 4.340 -0.001 0.000 0.213 165 R C 1.101 177.442 176.300 0.069 0.000 1.055 165 R CA 0.395 56.542 56.100 0.080 0.000 0.996 165 R CB 0.102 30.453 30.300 0.085 0.000 0.901 165 R HN 0.446 nan 8.270 nan 0.000 0.456 166 R N 0.964 121.509 120.500 0.075 0.000 2.528 166 R HA 0.249 4.588 4.340 -0.001 0.000 0.271 166 R C 0.043 176.391 176.300 0.080 0.000 1.056 166 R CA -0.570 55.570 56.100 0.068 0.000 1.117 166 R CB 0.770 31.108 30.300 0.064 0.000 1.085 166 R HN -0.141 nan 8.270 nan 0.000 0.530 167 R N 0.101 120.656 120.500 0.091 0.000 2.428 167 R HA 0.268 4.608 4.340 -0.001 0.000 0.294 167 R C 0.585 176.951 176.300 0.109 0.000 1.000 167 R CA 0.059 56.250 56.100 0.152 0.000 0.960 167 R CB 1.502 31.958 30.300 0.261 0.000 1.076 167 R HN 1.016 nan 8.270 nan 0.000 0.475 168 G N 0.912 109.776 108.800 0.107 0.000 2.141 168 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.231 168 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.231 168 G C 0.478 175.437 174.900 0.100 0.000 0.984 168 G CA 0.486 45.609 45.100 0.039 0.000 0.660 168 G HN 0.626 nan 8.290 nan 0.000 0.525 169 T N -1.037 113.577 114.554 0.100 0.000 3.312 169 T HA 0.569 4.918 4.350 -0.001 0.000 0.251 169 T C 0.945 175.696 174.700 0.085 0.000 1.012 169 T CA 0.088 62.241 62.100 0.088 0.000 0.925 169 T CB 0.520 69.427 68.868 0.064 0.000 1.049 169 T HN 0.863 nan 8.240 nan 0.000 0.583 170 L N 2.605 123.905 121.223 0.128 0.000 2.525 170 L HA 0.478 4.817 4.340 -0.001 0.000 0.278 170 L C 0.347 177.280 176.870 0.104 0.000 1.218 170 L CA 0.067 54.983 54.840 0.127 0.000 0.878 170 L CB -0.090 42.064 42.059 0.158 0.000 1.127 170 L HN 0.426 nan 8.230 nan 0.000 0.492 171 A N 5.258 128.100 122.820 0.037 0.000 2.301 171 A HA 0.684 5.004 4.320 -0.001 0.000 0.312 171 A C -0.903 176.606 177.584 -0.125 0.000 1.182 171 A CA -0.553 51.412 52.037 -0.120 0.000 0.826 171 A CB 1.078 19.950 19.000 -0.214 0.000 1.134 171 A HN 0.540 nan 8.150 nan 0.000 0.501 172 V N 3.209 123.029 119.914 -0.157 0.000 2.444 172 V HA 0.360 4.479 4.120 -0.001 0.000 0.294 172 V C -1.338 174.694 176.094 -0.103 0.000 1.022 172 V CA -0.311 61.971 62.300 -0.030 0.000 0.850 172 V CB 0.970 32.839 31.823 0.075 0.000 0.992 172 V HN 0.786 nan 8.190 nan 0.000 0.426 173 Y N 2.632 123.063 120.300 0.219 0.000 2.360 173 Y HA 0.838 5.387 4.550 -0.001 0.000 0.337 173 Y C 0.752 176.803 175.900 0.252 0.000 1.039 173 Y CA -0.317 57.893 58.100 0.183 0.000 1.109 173 Y CB 2.275 40.790 38.460 0.092 0.000 1.201 173 Y HN 0.755 nan 8.280 nan 0.000 0.458 174 G N 1.625 110.643 108.800 0.364 0.000 2.623 174 G HA2 0.332 4.292 3.960 -0.001 0.000 0.290 174 G HA3 0.332 4.292 3.960 -0.001 0.000 0.290 174 G C -0.272 174.715 174.900 0.144 0.000 1.437 174 G CA -0.889 44.355 45.100 0.240 0.000 0.798 174 G HN 0.385 nan 8.290 nan 0.000 0.488 175 R N -0.410 120.082 120.500 -0.013 0.000 2.100 175 R HA 0.073 4.412 4.340 -0.001 0.000 0.220 175 R C 0.069 176.469 176.300 0.166 0.000 1.091 175 R CA 0.458 56.583 56.100 0.042 0.000 0.986 175 R CB -0.005 30.253 30.300 -0.068 0.000 0.888 175 R HN 0.537 nan 8.270 nan 0.000 0.444 176 D N 1.835 122.282 120.400 0.078 0.000 2.274 176 D HA 0.094 4.734 4.640 -0.001 0.000 0.239 176 D C -1.526 174.724 176.300 -0.084 0.000 1.104 176 D CA -2.506 51.519 54.000 0.041 0.000 0.840 176 D CB 1.771 42.608 40.800 0.061 0.000 1.100 176 D HN -0.106 nan 8.370 nan 0.000 0.477 177 P HA -0.164 nan 4.420 nan 0.000 0.216 177 P C 1.014 177.882 177.300 -0.719 0.000 1.150 177 P CA 0.766 63.180 63.100 -1.143 0.000 0.837 177 P CB 0.604 30.931 31.700 -2.289 0.000 0.786 178 E N -0.733 119.198 120.200 -0.449 0.000 2.077 178 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 178 E C 1.880 178.520 176.600 0.068 0.000 0.989 178 E CA 1.043 57.422 56.400 -0.035 0.000 0.800 178 E CB -0.863 28.928 29.700 0.151 0.000 0.746 178 E HN 0.360 nan 8.360 nan 0.000 0.452 179 W N 1.295 122.546 121.300 -0.082 0.000 2.388 179 W HA -0.190 4.469 4.660 -0.001 0.000 0.294 179 W C 2.147 178.664 176.519 -0.003 0.000 1.212 179 W CA 2.236 59.569 57.345 -0.019 0.000 1.271 179 W CB -0.066 29.397 29.460 0.006 0.000 1.126 179 W HN -0.013 nan 8.180 nan 0.000 0.535 180 V N -2.241 117.787 119.914 0.189 0.000 2.427 180 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 180 V C 1.829 177.976 176.094 0.088 0.000 1.051 180 V CA 2.444 64.795 62.300 0.084 0.000 1.048 180 V CB -1.591 30.351 31.823 0.199 0.000 0.666 180 V HN 0.132 nan 8.190 nan 0.000 0.456 181 T N 0.606 115.208 114.554 0.080 0.000 2.777 181 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 181 T C 1.880 176.621 174.700 0.068 0.000 1.040 181 T CA 2.065 64.251 62.100 0.144 0.000 1.141 181 T CB -0.406 68.508 68.868 0.078 0.000 0.868 181 T HN 0.625 nan 8.240 nan 0.000 0.444 182 Q N 0.297 120.051 119.800 -0.077 0.000 2.561 182 Q HA 0.051 4.391 4.340 -0.001 0.000 0.217 182 Q C 1.694 177.522 176.000 -0.286 0.000 0.980 182 Q CA 0.510 56.221 55.803 -0.153 0.000 0.927 182 Q CB 0.005 28.640 28.738 -0.172 0.000 0.980 182 Q HN 0.099 nan 8.270 nan 0.000 0.525 183 R N -0.540 119.724 120.500 -0.394 0.000 2.320 183 R HA 0.110 4.449 4.340 -0.001 0.000 0.211 183 R C -0.832 175.004 176.300 -0.774 0.000 0.931 183 R CA 0.275 55.970 56.100 -0.675 0.000 1.071 183 R CB 0.328 30.083 30.300 -0.908 0.000 1.025 183 R HN 0.034 nan 8.270 nan 0.000 0.495 184 F N -0.824 119.055 119.950 -0.119 0.000 2.577 184 F HA 0.352 4.879 4.527 -0.000 0.000 0.344 184 F C -1.553 174.209 175.800 -0.064 0.000 1.145 184 F CA -2.718 55.254 58.000 -0.046 0.000 0.996 184 F CB 2.095 41.094 39.000 -0.000 0.000 1.248 184 F HN -0.138 nan 8.300 nan 0.000 0.447 185 P HA -0.214 nan 4.420 nan 0.000 0.216 185 P C 1.149 178.480 177.300 0.052 0.000 1.157 185 P CA 1.622 64.741 63.100 0.033 0.000 0.880 185 P CB 0.289 31.997 31.700 0.014 0.000 0.791 186 D N -0.739 119.723 120.400 0.103 0.000 2.271 186 D HA -0.116 4.524 4.640 -0.001 0.000 0.207 186 D C 0.754 177.085 176.300 0.052 0.000 0.983 186 D CA 0.794 54.849 54.000 0.092 0.000 0.878 186 D CB -0.308 40.585 40.800 0.155 0.000 0.920 186 D HN 0.254 nan 8.370 nan 0.000 0.479 187 L N 1.414 122.643 121.223 0.009 0.000 2.360 187 L HA 0.105 4.444 4.340 -0.001 0.000 0.276 187 L C 1.127 177.962 176.870 -0.058 0.000 1.121 187 L CA -0.257 54.525 54.840 -0.098 0.000 0.845 187 L CB 1.205 43.123 42.059 -0.235 0.000 1.143 187 L HN -0.058 nan 8.230 nan 0.000 0.452 188 T N -0.359 114.161 114.554 -0.056 0.000 2.936 188 T HA 0.498 4.848 4.350 -0.001 0.000 0.282 188 T C 1.122 175.800 174.700 -0.037 0.000 1.003 188 T CA -0.212 61.868 62.100 -0.034 0.000 1.005 188 T CB 1.769 70.625 68.868 -0.020 0.000 1.097 188 T HN 0.568 nan 8.240 nan 0.000 0.532 189 A N 0.908 123.714 122.820 -0.024 0.000 1.940 189 A HA 0.133 4.453 4.320 -0.001 0.000 0.219 189 A C 2.599 180.168 177.584 -0.025 0.000 1.176 189 A CA 2.037 54.063 52.037 -0.019 0.000 0.631 189 A CB -1.574 17.419 19.000 -0.013 0.000 0.814 189 A HN 1.275 nan 8.150 nan 0.000 0.446 190 A N -0.056 122.749 122.820 -0.024 0.000 1.902 190 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 190 A C 1.807 179.371 177.584 -0.033 0.000 1.181 190 A CA 1.877 53.899 52.037 -0.025 0.000 0.623 190 A CB -0.594 18.397 19.000 -0.015 0.000 0.818 190 A HN 0.470 nan 8.150 nan 0.000 0.443 191 D N -0.221 120.153 120.400 -0.043 0.000 2.103 191 D HA -0.166 4.474 4.640 -0.001 0.000 0.190 191 D C 2.168 178.430 176.300 -0.064 0.000 0.997 191 D CA 1.465 55.424 54.000 -0.067 0.000 0.833 191 D CB -0.427 40.303 40.800 -0.118 0.000 0.961 191 D HN 0.456 nan 8.370 nan 0.000 0.447 192 R N 0.649 121.118 120.500 -0.052 0.000 2.159 192 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 192 R C 1.678 177.956 176.300 -0.037 0.000 1.131 192 R CA 1.042 57.144 56.100 0.003 0.000 0.982 192 R CB -0.220 30.102 30.300 0.038 0.000 0.868 192 R HN 0.251 nan 8.270 nan 0.000 0.453 193 D N 0.230 120.595 120.400 -0.059 0.000 2.087 193 D HA -0.117 4.523 4.640 -0.001 0.000 0.192 193 D C 2.005 178.231 176.300 -0.124 0.000 0.993 193 D CA 1.728 55.671 54.000 -0.095 0.000 0.828 193 D CB -0.680 40.082 40.800 -0.064 0.000 0.968 193 D HN 0.367 nan 8.370 nan 0.000 0.448 194 G N 0.323 109.075 108.800 -0.079 0.000 2.448 194 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 194 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 194 G C 1.735 176.587 174.900 -0.081 0.000 1.127 194 G CA 0.287 45.346 45.100 -0.068 0.000 0.766 194 G HN 0.228 nan 8.290 nan 0.000 0.552 195 L N -0.844 120.340 121.223 -0.064 0.000 2.102 195 L HA 0.133 4.472 4.340 -0.001 0.000 0.202 195 L C 2.881 179.510 176.870 -0.403 0.000 1.076 195 L CA 0.577 55.426 54.840 0.016 0.000 0.761 195 L CB -0.365 41.845 42.059 0.252 0.000 0.921 195 L HN 0.144 nan 8.230 nan 0.000 0.444 196 R N 0.750 120.848 120.500 -0.671 0.000 2.127 196 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 196 R C 1.619 177.287 176.300 -1.054 0.000 1.134 196 R CA 1.275 56.399 56.100 -1.626 0.000 0.975 196 R CB -0.123 29.610 30.300 -0.944 0.000 0.865 196 R HN 0.303 nan 8.270 nan 0.000 0.447 197 A N -0.050 122.455 122.820 -0.525 0.000 2.416 197 A HA 0.032 4.351 4.320 -0.001 0.000 0.252 197 A C 0.887 178.338 177.584 -0.221 0.000 1.353 197 A CA 0.150 52.005 52.037 -0.303 0.000 0.996 197 A CB 0.028 18.919 19.000 -0.181 0.000 0.961 197 A HN 0.461 nan 8.150 nan 0.000 0.523 198 Q N -1.729 117.896 119.800 -0.292 0.000 2.546 198 Q HA 0.015 4.355 4.340 -0.001 0.000 0.226 198 Q C 1.433 177.475 176.000 0.071 0.000 0.769 198 Q CA 0.140 55.905 55.803 -0.064 0.000 0.954 198 Q CB -0.071 28.686 28.738 0.033 0.000 1.319 198 Q HN 0.930 nan 8.270 nan 0.000 0.534 199 W N 2.412 123.738 121.300 0.045 0.000 2.388 199 W HA 0.044 4.703 4.660 -0.000 0.000 0.294 199 W C 0.824 177.395 176.519 0.087 0.000 1.212 199 W CA 0.224 57.616 57.345 0.078 0.000 1.271 199 W CB -0.878 28.605 29.460 0.039 0.000 1.126 199 W HN 0.156 nan 8.180 nan 0.000 0.535 212 D N 1.829 122.248 120.400 0.033 0.000 4.265 212 D HA -0.039 4.600 4.640 -0.001 0.000 0.234 212 D C -0.550 175.798 176.300 0.081 0.000 1.386 212 D CA -0.072 53.966 54.000 0.062 0.000 0.885 212 D CB 0.942 41.788 40.800 0.077 0.000 1.239 212 D HN 0.147 nan 8.370 nan 0.000 0.681 213 P HA -0.038 nan 4.420 nan 0.000 0.241 213 P C 0.778 178.138 177.300 0.100 0.000 1.191 213 P CA -0.216 62.922 63.100 0.065 0.000 0.771 213 P CB -0.005 31.718 31.700 0.039 0.000 0.929 214 F N 1.734 121.668 119.950 -0.026 0.000 2.545 214 F HA 0.064 4.590 4.527 -0.001 0.000 0.348 214 F C 1.537 177.332 175.800 -0.008 0.000 1.163 214 F CA 0.103 58.087 58.000 -0.027 0.000 1.331 214 F CB 0.731 39.739 39.000 0.014 0.000 1.138 214 F HN -0.296 nan 8.300 nan 0.000 0.602 215 R N 2.115 122.191 120.500 -0.707 0.000 2.526 215 R HA 0.109 4.449 4.340 -0.001 0.000 0.346 215 R C 0.040 175.996 176.300 -0.574 0.000 0.926 215 R CA 0.045 55.868 56.100 -0.461 0.000 1.147 215 R CB 0.054 30.201 30.300 -0.256 0.000 1.629 215 R HN 0.575 nan 8.270 nan 0.000 0.516 216 S N 0.735 115.751 115.700 -1.140 0.000 2.647 216 S HA 0.429 4.898 4.470 -0.001 0.000 0.284 216 S C -0.688 173.795 174.600 -0.195 0.000 1.134 216 S CA -0.416 57.444 58.200 -0.566 0.000 1.027 216 S CB 0.860 63.810 63.200 -0.416 0.000 1.180 216 S HN 0.263 nan 8.310 nan 0.000 0.521 217 D N -0.833 119.642 120.400 0.124 0.000 2.744 217 D HA 0.252 4.891 4.640 -0.001 0.000 0.304 217 D C 0.839 177.280 176.300 0.235 0.000 1.179 217 D CA -0.067 54.089 54.000 0.260 0.000 1.024 217 D CB 0.760 41.700 40.800 0.233 0.000 1.453 217 D HN 0.508 nan 8.370 nan 0.000 0.529 218 S N -0.830 114.908 115.700 0.065 0.000 2.399 218 S HA -0.219 4.250 4.470 -0.001 0.000 0.231 218 S C 1.821 176.402 174.600 -0.033 0.000 1.022 218 S CA 0.783 58.961 58.200 -0.036 0.000 0.983 218 S CB -0.972 62.096 63.200 -0.220 0.000 0.803 218 S HN 0.522 nan 8.310 nan 0.000 0.480 219 Y N 2.636 122.991 120.300 0.092 0.000 2.165 219 Y HA 0.046 4.596 4.550 -0.001 0.000 0.286 219 Y C 2.977 178.929 175.900 0.087 0.000 1.155 219 Y CA 0.779 58.923 58.100 0.074 0.000 1.164 219 Y CB -1.294 37.197 38.460 0.052 0.000 0.978 219 Y HN 0.406 nan 8.280 nan 0.000 0.513 220 G N 0.015 108.967 108.800 0.253 0.000 2.433 220 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 220 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 220 G C 1.701 176.715 174.900 0.190 0.000 1.186 220 G CA 1.118 46.327 45.100 0.182 0.000 0.779 220 G HN 0.353 nan 8.290 nan 0.000 0.543 221 L N -0.040 121.321 121.223 0.231 0.000 2.043 221 L HA -0.075 4.264 4.340 -0.001 0.000 0.212 221 L C 2.839 179.834 176.870 0.208 0.000 1.075 221 L CA 0.598 55.599 54.840 0.268 0.000 0.752 221 L CB -0.459 41.791 42.059 0.319 0.000 0.891 221 L HN 0.193 nan 8.230 nan 0.000 0.432 222 L N -0.155 121.167 121.223 0.164 0.000 1.989 222 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 222 L C 2.532 179.484 176.870 0.137 0.000 1.071 222 L CA 1.866 56.787 54.840 0.136 0.000 0.749 222 L CB -0.856 41.276 42.059 0.122 0.000 0.890 222 L HN 0.336 nan 8.230 nan 0.000 0.431 223 G N -0.515 108.371 108.800 0.144 0.000 2.442 223 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.219 223 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.219 223 G C 1.280 176.255 174.900 0.124 0.000 1.141 223 G CA 1.103 46.278 45.100 0.124 0.000 0.763 223 G HN 0.459 nan 8.290 nan 0.000 0.554 224 N N 0.765 119.550 118.700 0.142 0.000 2.396 224 N HA -0.116 4.624 4.740 -0.001 0.000 0.180 224 N C 2.295 177.888 175.510 0.137 0.000 1.028 224 N CA 1.576 54.715 53.050 0.148 0.000 0.893 224 N CB -0.226 38.372 38.487 0.185 0.000 0.967 224 N HN 0.276 nan 8.380 nan 0.000 0.440 225 S N -0.560 115.216 115.700 0.126 0.000 2.402 225 S HA -0.109 4.361 4.470 -0.001 0.000 0.229 225 S C 2.036 176.688 174.600 0.087 0.000 1.021 225 S CA 1.439 59.690 58.200 0.085 0.000 0.974 225 S CB -0.818 62.429 63.200 0.078 0.000 0.800 225 S HN 0.219 nan 8.310 nan 0.000 0.484 226 V N 0.221 120.208 119.914 0.122 0.000 2.379 226 V HA -0.039 4.081 4.120 -0.001 0.000 0.245 226 V C 2.081 178.314 176.094 0.232 0.000 1.044 226 V CA 1.813 64.219 62.300 0.176 0.000 1.036 226 V CB -1.203 30.726 31.823 0.177 0.000 0.664 226 V HN 0.262 nan 8.190 nan 0.000 0.453 227 D N 1.776 122.281 120.400 0.175 0.000 2.149 227 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 227 D C 2.260 178.660 176.300 0.167 0.000 0.990 227 D CA 1.985 56.092 54.000 0.178 0.000 0.839 227 D CB -0.343 40.536 40.800 0.131 0.000 0.948 227 D HN 0.605 nan 8.370 nan 0.000 0.460 228 A N 0.584 123.471 122.820 0.112 0.000 1.969 228 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 228 A C 2.245 179.823 177.584 -0.010 0.000 1.169 228 A CA 0.619 52.688 52.037 0.053 0.000 0.635 228 A CB -0.670 18.341 19.000 0.018 0.000 0.810 228 A HN 0.219 nan 8.150 nan 0.000 0.445 229 L N -1.850 119.343 121.223 -0.050 0.000 2.622 229 L HA -0.066 4.274 4.340 -0.001 0.000 0.233 229 L C 0.755 177.232 176.870 -0.655 0.000 1.156 229 L CA 0.598 55.256 54.840 -0.303 0.000 0.866 229 L CB -0.192 41.658 42.059 -0.348 0.000 0.980 229 L HN 0.513 nan 8.230 nan 0.000 0.448 230 Y N -1.252 119.060 120.300 0.021 0.000 2.706 230 Y HA 0.345 4.894 4.550 -0.001 0.000 0.255 230 Y C 0.437 176.351 175.900 0.023 0.000 1.163 230 Y CA -0.706 57.406 58.100 0.021 0.000 1.174 230 Y CB 0.277 38.751 38.460 0.023 0.000 1.200 230 Y HN -0.053 nan 8.280 nan 0.000 0.544 231 I N 1.594 122.198 120.570 0.057 0.000 2.352 231 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 231 I C 0.608 176.741 176.117 0.027 0.000 1.036 231 I CA -0.438 60.896 61.300 0.058 0.000 1.336 231 I CB 0.851 38.880 38.000 0.049 0.000 1.407 231 I HN 0.114 nan 8.210 nan 0.000 0.497 232 R N 6.423 126.946 120.500 0.038 0.000 2.643 232 R HA 0.034 4.373 4.340 -0.001 0.000 0.270 232 R C 0.261 176.568 176.300 0.011 0.000 1.061 232 R CA 0.065 56.178 56.100 0.022 0.000 1.107 232 R CB 0.475 30.793 30.300 0.030 0.000 0.999 232 R HN 0.678 nan 8.270 nan 0.000 0.460 233 E N 0.702 120.903 120.200 0.002 0.000 3.170 233 E HA -0.358 3.992 4.350 -0.001 0.000 0.284 233 E C 0.752 177.355 176.600 0.005 0.000 0.967 233 E CA 1.293 57.693 56.400 -0.002 0.000 0.919 233 E CB -1.376 28.319 29.700 -0.009 0.000 1.469 233 E HN 0.834 nan 8.360 nan 0.000 0.444 234 R N 1.044 121.546 120.500 0.003 0.000 2.147 234 R HA -0.106 4.234 4.340 -0.001 0.000 0.225 234 R C 2.576 178.885 176.300 0.014 0.000 1.120 234 R CA 2.054 58.158 56.100 0.008 0.000 0.891 234 R CB -0.425 29.870 30.300 -0.009 0.000 0.822 234 R HN 0.304 nan 8.270 nan 0.000 0.433 235 L N 0.227 121.451 121.223 0.002 0.000 2.043 235 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 235 L C -0.618 176.269 176.870 0.028 0.000 1.075 235 L CA 1.529 56.374 54.840 0.010 0.000 0.752 235 L CB -1.354 40.703 42.059 -0.003 0.000 0.891 235 L HN 0.330 nan 8.230 nan 0.000 0.432 236 P HA -0.193 nan 4.420 nan 0.000 0.215 236 P C 1.509 178.852 177.300 0.071 0.000 1.157 236 P CA 1.394 64.517 63.100 0.038 0.000 0.868 236 P CB 0.038 31.748 31.700 0.017 0.000 0.788 237 K N -0.862 119.572 120.400 0.057 0.000 2.097 237 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 237 K C 1.900 178.583 176.600 0.139 0.000 1.049 237 K CA 1.006 57.346 56.287 0.089 0.000 0.933 237 K CB -0.587 31.943 32.500 0.050 0.000 0.717 237 K HN -0.048 nan 8.250 nan 0.000 0.442 238 L N 1.344 122.622 121.223 0.092 0.000 2.046 238 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 238 L C 2.181 179.105 176.870 0.089 0.000 1.077 238 L CA 1.616 56.508 54.840 0.086 0.000 0.747 238 L CB -0.826 41.266 42.059 0.056 0.000 0.896 238 L HN 0.181 nan 8.230 nan 0.000 0.432 239 R N -1.862 118.689 120.500 0.085 0.000 2.081 239 R HA -0.235 4.105 4.340 -0.001 0.000 0.235 239 R C 2.227 178.581 176.300 0.091 0.000 1.131 239 R CA 1.554 57.697 56.100 0.071 0.000 0.960 239 R CB -0.684 29.653 30.300 0.061 0.000 0.856 239 R HN 0.315 nan 8.270 nan 0.000 0.436 240 Y N 2.532 122.839 120.300 0.012 0.000 2.165 240 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 240 Y C 1.737 177.646 175.900 0.016 0.000 1.155 240 Y CA 1.683 59.789 58.100 0.011 0.000 1.164 240 Y CB -0.196 38.269 38.460 0.009 0.000 0.978 240 Y HN 0.052 nan 8.280 nan 0.000 0.513 241 D N 0.212 120.650 120.400 0.064 0.000 2.097 241 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 241 D C 1.970 178.241 176.300 -0.047 0.000 0.989 241 D CA 1.538 55.533 54.000 -0.008 0.000 0.827 241 D CB -0.177 40.681 40.800 0.097 0.000 0.966 241 D HN 0.441 nan 8.370 nan 0.000 0.456 242 K N 0.551 120.944 120.400 -0.011 0.000 2.001 242 K HA -0.253 4.067 4.320 -0.001 0.000 0.214 242 K C 2.290 178.855 176.600 -0.059 0.000 1.050 242 K CA 1.844 58.122 56.287 -0.015 0.000 0.934 242 K CB -0.261 32.233 32.500 -0.010 0.000 0.718 242 K HN 0.102 nan 8.250 nan 0.000 0.443 243 Q N 1.422 121.163 119.800 -0.097 0.000 2.181 243 Q HA -0.192 4.147 4.340 -0.001 0.000 0.205 243 Q C 1.904 177.800 176.000 -0.173 0.000 0.980 243 Q CA 1.582 57.312 55.803 -0.122 0.000 0.862 243 Q CB -0.460 28.206 28.738 -0.120 0.000 0.905 243 Q HN 0.278 nan 8.270 nan 0.000 0.429 244 L N 0.572 121.629 121.223 -0.277 0.000 2.141 244 L HA 0.005 4.345 4.340 -0.001 0.000 0.209 244 L C 1.795 178.580 176.870 -0.142 0.000 1.094 244 L CA 1.627 56.292 54.840 -0.291 0.000 0.763 244 L CB -0.019 41.769 42.059 -0.451 0.000 0.908 244 L HN 0.392 nan 8.230 nan 0.000 0.437 245 V N -4.141 115.746 119.914 -0.044 0.000 3.528 245 V HA 0.603 4.723 4.120 -0.001 0.000 0.294 245 V C 1.385 177.540 176.094 0.102 0.000 1.404 245 V CA 0.248 62.604 62.300 0.093 0.000 1.065 245 V CB -0.384 31.630 31.823 0.319 0.000 0.904 245 V HN 0.461 nan 8.190 nan 0.000 0.435 246 G N 0.638 109.440 108.800 0.004 0.000 2.159 246 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.256 246 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.256 246 G C 0.166 175.018 174.900 -0.081 0.000 0.977 246 G CA 0.076 45.157 45.100 -0.032 0.000 0.652 246 G HN 0.874 nan 8.290 nan 0.000 0.531 247 V N 2.512 122.369 119.914 -0.095 0.000 2.302 247 V HA 0.189 4.309 4.120 -0.001 0.000 0.244 247 V C 1.968 177.997 176.094 -0.108 0.000 1.160 247 V CA 1.122 63.320 62.300 -0.170 0.000 1.127 247 V CB 0.051 31.748 31.823 -0.209 0.000 1.253 247 V HN 0.412 nan 8.190 nan 0.000 0.496 248 T N 2.300 116.791 114.554 -0.104 0.000 2.869 248 T HA -0.187 4.162 4.350 -0.001 0.000 0.270 248 T C 1.632 176.296 174.700 -0.060 0.000 1.082 248 T CA 1.401 63.457 62.100 -0.072 0.000 1.123 248 T CB -0.246 68.580 68.868 -0.069 0.000 0.856 248 T HN 0.952 nan 8.240 nan 0.000 0.499 249 E N 0.017 120.174 120.200 -0.072 0.000 3.916 249 E HA -0.268 4.082 4.350 -0.001 0.000 0.331 249 E C 0.350 176.920 176.600 -0.051 0.000 0.729 249 E CA 1.050 57.423 56.400 -0.046 0.000 1.222 249 E CB -1.142 28.546 29.700 -0.019 0.000 1.633 249 E HN 0.411 nan 8.360 nan 0.000 0.437 250 R N 0.334 120.799 120.500 -0.059 0.000 2.552 250 R HA 0.202 4.542 4.340 -0.001 0.000 0.314 250 R C 0.584 176.847 176.300 -0.062 0.000 1.041 250 R CA 0.228 56.295 56.100 -0.054 0.000 1.076 250 R CB 0.553 30.827 30.300 -0.043 0.000 1.290 250 R HN 0.231 nan 8.270 nan 0.000 0.563 251 E N -0.629 119.523 120.200 -0.080 0.000 2.671 251 E HA 0.058 4.407 4.350 -0.001 0.000 0.204 251 E C -0.017 176.524 176.600 -0.099 0.000 0.940 251 E CA 0.146 56.491 56.400 -0.091 0.000 1.328 251 E CB 0.906 30.518 29.700 -0.146 0.000 1.214 251 E HN 0.176 nan 8.360 nan 0.000 0.624 252 S N -1.147 114.510 115.700 -0.072 0.000 2.776 252 S HA 0.455 4.924 4.470 -0.001 0.000 0.292 252 S C -0.335 174.274 174.600 0.016 0.000 1.187 252 S CA -0.602 57.622 58.200 0.041 0.000 0.834 252 S CB 0.411 63.579 63.200 -0.054 0.000 1.199 252 S HN 0.009 nan 8.310 nan 0.000 0.514 253 Y N 0.512 120.953 120.300 0.235 0.000 2.532 253 Y HA 0.391 4.940 4.550 -0.001 0.000 0.283 253 Y C 0.600 176.574 175.900 0.124 0.000 1.181 253 Y CA -0.410 57.794 58.100 0.172 0.000 1.256 253 Y CB 0.060 38.639 38.460 0.200 0.000 1.112 253 Y HN 0.360 nan 8.280 nan 0.000 0.521 254 V N 1.578 121.607 119.914 0.192 0.000 2.673 254 V HA -0.069 4.051 4.120 -0.001 0.000 0.303 254 V C 1.032 177.181 176.094 0.091 0.000 1.046 254 V CA 0.230 62.609 62.300 0.131 0.000 1.126 254 V CB 1.076 32.938 31.823 0.065 0.000 0.934 254 V HN 0.263 nan 8.190 nan 0.000 0.487 255 K N 2.456 122.902 120.400 0.075 0.000 2.354 255 K HA 0.353 4.672 4.320 -0.001 0.000 0.194 255 K C 0.755 177.367 176.600 0.021 0.000 1.045 255 K CA 0.434 56.746 56.287 0.041 0.000 1.026 255 K CB 0.451 32.962 32.500 0.020 0.000 0.866 255 K HN 0.747 nan 8.250 nan 0.000 0.530 256 A N 0.000 122.835 122.820 0.025 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 256 A CA 0.000 52.048 52.037 0.018 0.000 0.836 256 A CB 0.000 19.017 19.000 0.028 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486