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 2eg6_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANXXXXXX HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.569 174.600 -0.052 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 4 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 5 Q N 2.347 122.097 119.800 -0.084 0.000 2.300 5 Q HA 0.392 4.732 4.340 -0.000 0.000 0.280 5 Q C -1.259 174.782 176.000 0.068 0.000 1.033 5 Q CA 0.416 56.212 55.803 -0.012 0.000 0.903 5 Q CB 0.648 29.370 28.738 -0.027 0.000 1.195 5 Q HN 0.373 nan 8.270 nan 0.000 0.386 6 V N 5.427 125.429 119.914 0.147 0.000 2.540 6 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 6 V C -0.917 175.314 176.094 0.228 0.000 1.035 6 V CA -0.918 61.501 62.300 0.198 0.000 0.873 6 V CB 1.604 33.492 31.823 0.108 0.000 0.992 6 V HN 0.669 nan 8.190 nan 0.000 0.428 7 L N 4.759 126.139 121.223 0.260 0.000 2.343 7 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 7 L C -0.384 176.557 176.870 0.118 0.000 0.996 7 L CA -0.392 54.528 54.840 0.133 0.000 0.831 7 L CB 1.324 43.364 42.059 -0.033 0.000 1.232 7 L HN 0.704 nan 8.230 nan 0.000 0.413 8 K N 6.204 126.662 120.400 0.096 0.000 2.183 8 K HA 0.745 5.065 4.320 -0.000 0.000 0.274 8 K C -0.963 175.717 176.600 0.134 0.000 1.009 8 K CA -0.583 55.766 56.287 0.102 0.000 0.888 8 K CB 0.892 33.421 32.500 0.048 0.000 1.078 8 K HN 0.741 nan 8.250 nan 0.000 0.459 9 I N -0.385 120.289 120.570 0.173 0.000 2.865 9 I HA 0.491 4.661 4.170 -0.000 0.000 0.302 9 I C -0.510 175.737 176.117 0.216 0.000 1.140 9 I CA -1.412 59.984 61.300 0.159 0.000 1.021 9 I CB 1.860 39.876 38.000 0.027 0.000 1.233 9 I HN 0.548 nan 8.210 nan 0.000 0.427 10 R N 3.007 123.594 120.500 0.145 0.000 2.583 10 R HA 0.056 4.396 4.340 -0.000 0.000 0.274 10 R C 0.207 176.384 176.300 -0.205 0.000 0.998 10 R CA -0.108 55.873 56.100 -0.199 0.000 1.081 10 R CB 0.485 30.673 30.300 -0.187 0.000 0.940 10 R HN 0.777 nan 8.270 nan 0.000 0.413 11 R N 5.543 125.869 120.500 -0.292 0.000 2.538 11 R HA 0.048 4.387 4.340 -0.000 0.000 0.282 11 R C -1.999 174.197 176.300 -0.174 0.000 1.009 11 R CA -0.897 55.079 56.100 -0.207 0.000 1.063 11 R CB 0.483 30.663 30.300 -0.201 0.000 0.945 11 R HN 0.476 nan 8.270 nan 0.000 0.414 12 P HA 0.203 nan 4.420 nan 0.000 0.279 12 P C -1.231 176.090 177.300 0.034 0.000 1.276 12 P CA -0.290 62.759 63.100 -0.085 0.000 0.801 12 P CB 1.109 32.745 31.700 -0.108 0.000 1.127 13 D N -0.628 119.815 120.400 0.071 0.000 2.547 13 D HA 0.237 4.877 4.640 -0.000 0.000 0.231 13 D C -1.121 174.989 176.300 -0.318 0.000 1.099 13 D CA 0.033 53.926 54.000 -0.178 0.000 0.901 13 D CB 1.855 42.254 40.800 -0.668 0.000 1.478 13 D HN 0.302 nan 8.370 nan 0.000 0.471 14 D N 0.658 120.693 120.400 -0.608 0.000 2.441 14 D HA 0.182 4.822 4.640 -0.000 0.000 0.231 14 D C -0.329 175.664 176.300 -0.512 0.000 1.073 14 D CA -0.558 53.102 54.000 -0.567 0.000 0.850 14 D CB 0.345 40.698 40.800 -0.744 0.000 1.062 14 D HN 0.346 nan 8.370 nan 0.000 0.524 15 W N 2.189 123.478 121.300 -0.019 0.000 3.438 15 W HA 0.173 4.833 4.660 -0.001 0.000 0.322 15 W C 0.517 177.114 176.519 0.130 0.000 1.261 15 W CA -0.389 56.974 57.345 0.031 0.000 1.788 15 W CB -0.091 29.478 29.460 0.183 0.000 1.065 15 W HN 0.501 nan 8.180 nan 0.000 0.715 16 H N 0.151 119.276 119.070 0.091 0.000 3.289 16 H HA 0.355 4.911 4.556 -0.000 0.000 0.330 16 H C -1.784 173.542 175.328 -0.004 0.000 1.187 16 H CA -0.868 55.217 56.048 0.062 0.000 1.601 16 H CB 0.442 30.274 29.762 0.117 0.000 1.997 16 H HN -0.099 nan 8.280 nan 0.000 0.489 17 L N 4.621 125.892 121.223 0.079 0.000 2.422 17 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 17 L C -1.534 175.268 176.870 -0.114 0.000 0.984 17 L CA -0.468 54.402 54.840 0.050 0.000 0.819 17 L CB 1.751 43.816 42.059 0.011 0.000 1.330 17 L HN 0.681 nan 8.230 nan 0.000 0.410 18 H N 6.613 125.820 119.070 0.229 0.000 2.551 18 H HA 0.403 4.959 4.556 -0.000 0.000 0.321 18 H C 0.147 175.580 175.328 0.175 0.000 1.028 18 H CA -0.319 55.854 56.048 0.209 0.000 1.215 18 H CB 2.117 31.992 29.762 0.188 0.000 1.414 18 H HN 0.649 nan 8.280 nan 0.000 0.480 19 L N 2.238 123.629 121.223 0.279 0.000 2.616 19 L HA 0.063 4.403 4.340 -0.000 0.000 0.229 19 L C 0.705 177.711 176.870 0.226 0.000 1.110 19 L CA -0.007 54.970 54.840 0.228 0.000 0.884 19 L CB 0.170 42.342 42.059 0.188 0.000 1.115 19 L HN 0.519 nan 8.230 nan 0.000 0.481 20 R N 0.477 121.122 120.500 0.241 0.000 3.840 20 R HA -0.227 4.113 4.340 -0.000 0.000 0.475 20 R C -0.326 176.086 176.300 0.187 0.000 0.241 20 R CA 1.304 57.491 56.100 0.144 0.000 1.492 20 R CB -1.285 29.041 30.300 0.042 0.000 1.021 20 R HN 0.196 nan 8.270 nan 0.000 0.556 21 D N -1.515 118.947 120.400 0.103 0.000 2.664 21 D HA 0.558 5.198 4.640 -0.000 0.000 0.292 21 D C 0.750 177.097 176.300 0.078 0.000 1.214 21 D CA 1.026 55.096 54.000 0.118 0.000 0.932 21 D CB 1.206 42.014 40.800 0.014 0.000 1.420 21 D HN 0.732 nan 8.370 nan 0.000 0.471 22 G N 0.885 109.731 108.800 0.077 0.000 2.611 22 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.301 22 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.301 22 G C 0.750 175.678 174.900 0.047 0.000 1.233 22 G CA 0.842 45.973 45.100 0.051 0.000 0.993 22 G HN 0.596 nan 8.290 nan 0.000 0.553 23 D N -0.269 120.150 120.400 0.032 0.000 2.144 23 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 23 D C 2.483 178.796 176.300 0.023 0.000 0.978 23 D CA 1.722 55.739 54.000 0.027 0.000 0.833 23 D CB -0.201 40.611 40.800 0.022 0.000 0.961 23 D HN 0.305 nan 8.370 nan 0.000 0.470 24 M N 1.058 120.665 119.600 0.012 0.000 2.080 24 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 24 M C 2.021 178.327 176.300 0.010 0.000 1.068 24 M CA 1.088 56.379 55.300 -0.014 0.000 1.109 24 M CB -0.590 31.989 32.600 -0.036 0.000 1.342 24 M HN 0.055 nan 8.290 nan 0.000 0.405 25 L N 0.290 121.544 121.223 0.051 0.000 2.013 25 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 25 L C 2.030 178.942 176.870 0.071 0.000 1.073 25 L CA 2.104 56.997 54.840 0.088 0.000 0.753 25 L CB -0.863 41.282 42.059 0.143 0.000 0.890 25 L HN 0.348 nan 8.230 nan 0.000 0.432 26 K N -1.154 119.281 120.400 0.058 0.000 2.103 26 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 26 K C 1.884 178.518 176.600 0.057 0.000 1.048 26 K CA 1.980 58.296 56.287 0.048 0.000 0.930 26 K CB -0.420 32.103 32.500 0.038 0.000 0.716 26 K HN 0.474 nan 8.250 nan 0.000 0.444 27 T N 0.607 115.200 114.554 0.066 0.000 2.812 27 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 27 T C 2.018 176.850 174.700 0.221 0.000 1.042 27 T CA 1.465 63.632 62.100 0.110 0.000 1.140 27 T CB -0.037 68.871 68.868 0.066 0.000 0.870 27 T HN 0.213 nan 8.240 nan 0.000 0.445 28 V N 0.967 120.981 119.914 0.166 0.000 2.825 28 V HA 0.025 4.145 4.120 -0.000 0.000 0.246 28 V C 2.594 178.879 176.094 0.318 0.000 1.068 28 V CA 0.844 63.323 62.300 0.298 0.000 1.088 28 V CB -1.229 30.636 31.823 0.071 0.000 0.733 28 V HN 0.386 nan 8.190 nan 0.000 0.468 29 V N -1.448 118.552 119.914 0.144 0.000 2.324 29 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 29 V C 0.527 176.615 176.094 -0.010 0.000 1.060 29 V CA 2.337 64.652 62.300 0.025 0.000 1.042 29 V CB -2.855 28.955 31.823 -0.022 0.000 0.650 29 V HN 0.508 nan 8.190 nan 0.000 0.450 30 P HA -0.077 nan 4.420 nan 0.000 0.220 30 P C 1.413 178.687 177.300 -0.043 0.000 1.148 30 P CA 1.451 64.542 63.100 -0.015 0.000 0.803 30 P CB -0.260 31.385 31.700 -0.090 0.000 0.782 31 Y N -0.947 119.410 120.300 0.094 0.000 2.333 31 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 31 Y C 2.373 178.316 175.900 0.072 0.000 1.144 31 Y CA 1.450 59.609 58.100 0.099 0.000 1.228 31 Y CB -1.200 37.361 38.460 0.168 0.000 0.985 31 Y HN -0.034 nan 8.280 nan 0.000 0.542 32 T N -1.317 113.320 114.554 0.138 0.000 2.901 32 T HA -0.122 4.228 4.350 -0.000 0.000 0.252 32 T C 2.126 176.773 174.700 -0.089 0.000 1.035 32 T CA 1.368 63.506 62.100 0.064 0.000 1.142 32 T CB -0.400 68.380 68.868 -0.148 0.000 0.869 32 T HN 0.448 nan 8.240 nan 0.000 0.442 33 S N 2.417 117.905 115.700 -0.353 0.000 2.447 33 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 33 S C 1.923 176.366 174.600 -0.262 0.000 1.006 33 S CA 1.238 59.209 58.200 -0.381 0.000 0.957 33 S CB -0.520 62.534 63.200 -0.243 0.000 0.773 33 S HN 0.805 nan 8.310 nan 0.000 0.507 34 E N 0.589 120.563 120.200 -0.377 0.000 2.274 34 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 34 E C 1.540 177.911 176.600 -0.381 0.000 0.996 34 E CA 0.800 56.770 56.400 -0.717 0.000 0.840 34 E CB -0.161 29.291 29.700 -0.413 0.000 0.772 34 E HN 0.533 nan 8.360 nan 0.000 0.491 35 I N -0.406 120.021 120.570 -0.239 0.000 3.443 35 I HA 0.101 4.270 4.170 -0.000 0.000 0.277 35 I C 0.379 176.274 176.117 -0.370 0.000 1.169 35 I CA 0.083 61.188 61.300 -0.325 0.000 1.419 35 I CB -0.708 37.000 38.000 -0.486 0.000 1.331 35 I HN -0.024 nan 8.210 nan 0.000 0.458 36 Y N 1.081 121.354 120.300 -0.045 0.000 2.308 36 Y HA 0.484 5.034 4.550 0.000 0.000 0.329 36 Y C 1.632 177.576 175.900 0.074 0.000 1.111 36 Y CA -0.030 58.063 58.100 -0.012 0.000 1.179 36 Y CB 1.105 39.562 38.460 -0.004 0.000 1.201 36 Y HN 0.017 nan 8.280 nan 0.000 0.483 37 G N 2.883 111.743 108.800 0.101 0.000 2.394 37 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.215 37 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.215 37 G C 0.386 175.256 174.900 -0.049 0.000 1.165 37 G CA 0.218 45.334 45.100 0.027 0.000 0.784 37 G HN 0.511 nan 8.290 nan 0.000 0.535 38 R N -1.275 119.140 120.500 -0.142 0.000 2.808 38 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 38 R C -1.373 174.727 176.300 -0.333 0.000 0.995 38 R CA -0.505 55.359 56.100 -0.394 0.000 0.917 38 R CB 2.276 32.286 30.300 -0.483 0.000 1.217 38 R HN 0.207 nan 8.270 nan 0.000 0.471 39 A N 1.863 124.473 122.820 -0.350 0.000 2.486 39 A HA 0.495 4.815 4.320 -0.000 0.000 0.300 39 A C -0.946 176.469 177.584 -0.283 0.000 1.048 39 A CA -0.731 51.132 52.037 -0.290 0.000 0.696 39 A CB 1.195 20.217 19.000 0.037 0.000 1.278 39 A HN 0.511 nan 8.150 nan 0.000 0.405 40 I N 2.786 123.194 120.570 -0.270 0.000 2.421 40 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 40 I C -0.148 175.937 176.117 -0.054 0.000 1.089 40 I CA 0.256 61.497 61.300 -0.099 0.000 1.354 40 I CB 0.511 38.524 38.000 0.021 0.000 1.413 40 I HN 0.279 nan 8.210 nan 0.000 0.513 41 V N 7.811 127.719 119.914 -0.009 0.000 2.334 41 V HA 0.213 4.333 4.120 -0.000 0.000 0.267 41 V C 0.772 176.917 176.094 0.085 0.000 1.040 41 V CA -0.677 61.646 62.300 0.038 0.000 0.866 41 V CB 0.993 32.841 31.823 0.041 0.000 1.019 41 V HN 0.572 nan 8.190 nan 0.000 0.468 42 M N 7.888 127.484 119.600 -0.007 0.000 2.245 42 M HA 0.226 4.705 4.480 -0.000 0.000 0.330 42 M C -1.387 175.076 176.300 0.271 0.000 1.098 42 M CA -2.035 53.294 55.300 0.047 0.000 1.172 42 M CB 0.393 32.889 32.600 -0.173 0.000 1.467 42 M HN 0.316 nan 8.290 nan 0.000 0.454 43 P HA 0.071 nan 4.420 nan 0.000 0.274 43 P C -0.212 177.316 177.300 0.380 0.000 1.352 43 P CA 0.125 63.449 63.100 0.373 0.000 0.947 43 P CB -0.268 31.660 31.700 0.379 0.000 1.437 44 N N 1.435 120.387 118.700 0.421 0.000 3.115 44 N HA 0.018 4.758 4.740 -0.000 0.000 0.305 44 N C 0.103 175.651 175.510 0.062 0.000 1.305 44 N CA 0.072 53.268 53.050 0.244 0.000 1.154 44 N CB -0.973 37.559 38.487 0.075 0.000 1.454 44 N HN 0.182 nan 8.380 nan 0.000 0.551 45 L N -0.306 120.904 121.223 -0.022 0.000 2.479 45 L HA 0.458 4.798 4.340 -0.000 0.000 0.248 45 L C 0.614 177.414 176.870 -0.116 0.000 1.205 45 L CA -0.894 53.881 54.840 -0.109 0.000 0.817 45 L CB 0.351 42.264 42.059 -0.244 0.000 1.162 45 L HN 0.292 nan 8.230 nan 0.000 0.486 46 A N 1.469 124.230 122.820 -0.098 0.000 2.483 46 A HA 0.626 4.946 4.320 -0.000 0.000 0.308 46 A C -2.083 175.456 177.584 -0.073 0.000 1.291 46 A CA -1.023 50.971 52.037 -0.071 0.000 0.774 46 A CB -0.169 18.809 19.000 -0.037 0.000 1.134 46 A HN 0.544 nan 8.150 nan 0.000 0.471 47 P HA 0.532 nan 4.420 nan 0.000 0.276 47 P C -2.932 174.258 177.300 -0.183 0.000 1.252 47 P CA -1.393 61.626 63.100 -0.134 0.000 0.802 47 P CB 0.330 31.938 31.700 -0.154 0.000 1.035 48 P HA 0.020 nan 4.420 nan 0.000 0.272 48 P C -0.353 176.848 177.300 -0.164 0.000 1.230 48 P CA -0.135 62.758 63.100 -0.344 0.000 0.788 48 P CB 0.406 31.542 31.700 -0.939 0.000 0.949 49 V N 2.422 122.320 119.914 -0.027 0.000 2.352 49 V HA 0.095 4.215 4.120 -0.000 0.000 0.253 49 V C 1.498 177.689 176.094 0.161 0.000 1.083 49 V CA 0.743 63.102 62.300 0.099 0.000 0.993 49 V CB -0.596 31.349 31.823 0.202 0.000 1.111 49 V HN 0.795 nan 8.190 nan 0.000 0.490 50 T N -0.526 114.102 114.554 0.124 0.000 3.145 50 T HA 0.238 4.588 4.350 -0.000 0.000 0.281 50 T C 0.402 175.214 174.700 0.186 0.000 1.003 50 T CA 0.261 62.437 62.100 0.127 0.000 0.901 50 T CB 0.228 69.134 68.868 0.063 0.000 1.112 50 T HN 0.677 nan 8.240 nan 0.000 0.535 51 T N -1.919 112.803 114.554 0.280 0.000 2.883 51 T HA 0.586 4.936 4.350 -0.000 0.000 0.301 51 T C 1.062 175.956 174.700 0.323 0.000 1.158 51 T CA -0.508 61.763 62.100 0.284 0.000 1.007 51 T CB 1.650 70.602 68.868 0.139 0.000 1.186 51 T HN -0.190 nan 8.240 nan 0.000 0.499 52 V N 1.013 121.022 119.914 0.159 0.000 2.255 52 V HA -0.157 3.962 4.120 -0.000 0.000 0.247 52 V C 2.782 178.838 176.094 -0.063 0.000 1.051 52 V CA 2.363 64.584 62.300 -0.132 0.000 1.018 52 V CB -0.957 30.786 31.823 -0.133 0.000 0.641 52 V HN 1.090 nan 8.190 nan 0.000 0.445 53 E N 0.326 120.528 120.200 0.003 0.000 2.086 53 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 53 E C 2.226 178.848 176.600 0.037 0.000 1.012 53 E CA 1.781 58.189 56.400 0.012 0.000 0.812 53 E CB -0.261 29.452 29.700 0.022 0.000 0.743 53 E HN 0.570 nan 8.360 nan 0.000 0.453 54 A N 0.926 123.788 122.820 0.070 0.000 1.902 54 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 54 A C 2.359 180.032 177.584 0.149 0.000 1.181 54 A CA 1.874 53.968 52.037 0.094 0.000 0.623 54 A CB -0.692 18.364 19.000 0.093 0.000 0.818 54 A HN 0.428 nan 8.150 nan 0.000 0.443 55 A N -0.625 122.290 122.820 0.158 0.000 1.898 55 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 55 A C 2.208 179.841 177.584 0.080 0.000 1.181 55 A CA 1.667 53.812 52.037 0.181 0.000 0.620 55 A CB -0.849 18.198 19.000 0.078 0.000 0.819 55 A HN 0.370 nan 8.150 nan 0.000 0.442 56 V N -0.124 119.789 119.914 -0.002 0.000 2.343 56 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 56 V C 3.031 179.143 176.094 0.030 0.000 1.051 56 V CA 1.909 64.198 62.300 -0.019 0.000 1.036 56 V CB -1.170 30.625 31.823 -0.046 0.000 0.654 56 V HN 0.604 nan 8.190 nan 0.000 0.451 57 A N -0.945 121.915 122.820 0.066 0.000 1.898 57 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 57 A C 2.204 179.880 177.584 0.154 0.000 1.181 57 A CA 1.856 53.945 52.037 0.086 0.000 0.620 57 A CB -0.711 18.337 19.000 0.080 0.000 0.819 57 A HN 0.589 nan 8.150 nan 0.000 0.442 58 Y N 0.711 121.031 120.300 0.033 0.000 2.200 58 Y HA -0.170 4.381 4.550 0.000 0.000 0.290 58 Y C 2.429 178.359 175.900 0.050 0.000 1.137 58 Y CA 1.764 59.894 58.100 0.050 0.000 1.163 58 Y CB -0.681 37.823 38.460 0.073 0.000 0.988 58 Y HN 0.374 nan 8.280 nan 0.000 0.518 59 R N -0.093 120.391 120.500 -0.026 0.000 2.105 59 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 59 R C 2.259 178.517 176.300 -0.070 0.000 1.135 59 R CA 1.955 57.980 56.100 -0.126 0.000 0.967 59 R CB -0.277 29.977 30.300 -0.078 0.000 0.861 59 R HN 0.327 nan 8.270 nan 0.000 0.442 60 Q N 0.499 120.292 119.800 -0.011 0.000 2.123 60 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 60 Q C 1.888 177.897 176.000 0.016 0.000 0.966 60 Q CA 1.578 57.382 55.803 0.001 0.000 0.845 60 Q CB 0.041 28.787 28.738 0.012 0.000 0.907 60 Q HN 0.326 nan 8.270 nan 0.000 0.439 61 R N -0.370 120.157 120.500 0.045 0.000 2.096 61 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 61 R C 2.266 178.587 176.300 0.035 0.000 1.127 61 R CA 1.497 57.639 56.100 0.070 0.000 0.968 61 R CB -0.410 29.985 30.300 0.158 0.000 0.861 61 R HN 0.346 nan 8.270 nan 0.000 0.440 62 I N 0.876 121.425 120.570 -0.035 0.000 2.142 62 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 62 I C 2.278 178.415 176.117 0.033 0.000 1.078 62 I CA 1.356 62.634 61.300 -0.037 0.000 1.343 62 I CB -0.282 37.636 38.000 -0.136 0.000 1.046 62 I HN 0.122 nan 8.210 nan 0.000 0.405 63 L N 0.275 121.512 121.223 0.023 0.000 2.083 63 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 63 L C 2.109 178.996 176.870 0.029 0.000 1.083 63 L CA 1.176 56.040 54.840 0.041 0.000 0.752 63 L CB -0.784 41.281 42.059 0.011 0.000 0.899 63 L HN 0.271 nan 8.230 nan 0.000 0.433 64 D N 0.401 120.813 120.400 0.019 0.000 2.182 64 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 64 D C 1.984 178.290 176.300 0.010 0.000 0.986 64 D CA 1.562 55.571 54.000 0.014 0.000 0.847 64 D CB 0.020 40.831 40.800 0.020 0.000 0.942 64 D HN 0.361 nan 8.370 nan 0.000 0.467 65 A N 0.075 122.906 122.820 0.018 0.000 2.275 65 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 65 A C 0.765 178.344 177.584 -0.009 0.000 1.201 65 A CA -0.155 51.887 52.037 0.009 0.000 0.843 65 A CB 0.395 19.410 19.000 0.026 0.000 0.873 65 A HN 0.016 nan 8.150 nan 0.000 0.492 66 V N 2.524 122.441 119.914 0.004 0.000 2.427 66 V HA 0.189 4.309 4.120 -0.000 0.000 0.268 66 V C -2.233 173.801 176.094 -0.100 0.000 1.046 66 V CA -1.462 60.834 62.300 -0.007 0.000 0.970 66 V CB 0.659 32.543 31.823 0.101 0.000 1.001 66 V HN 0.259 nan 8.190 nan 0.000 0.476 67 P HA 0.124 nan 4.420 nan 0.000 0.266 67 P C -0.098 177.012 177.300 -0.316 0.000 1.195 67 P CA 0.049 62.927 63.100 -0.371 0.000 0.768 67 P CB 0.429 31.718 31.700 -0.684 0.000 0.838 68 A N 2.916 125.630 122.820 -0.177 0.000 2.567 68 A HA 0.396 4.715 4.320 -0.000 0.000 0.240 68 A C 1.550 179.077 177.584 -0.094 0.000 1.053 68 A CA 0.888 52.867 52.037 -0.096 0.000 0.755 68 A CB -1.235 17.729 19.000 -0.061 0.000 0.978 68 A HN 0.896 nan 8.150 nan 0.000 0.507 69 G N 1.554 110.349 108.800 -0.008 0.000 2.213 69 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 69 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 69 G C 0.097 175.121 174.900 0.206 0.000 0.992 69 G CA 0.355 45.497 45.100 0.069 0.000 0.632 69 G HN 1.079 nan 8.290 nan 0.000 0.511 70 H N 0.845 119.924 119.070 0.015 0.000 2.517 70 H HA 0.418 4.974 4.556 -0.000 0.000 0.317 70 H C -0.944 174.420 175.328 0.060 0.000 1.080 70 H CA -0.551 55.515 56.048 0.031 0.000 1.301 70 H CB 1.669 31.445 29.762 0.025 0.000 1.425 70 H HN 0.082 nan 8.280 nan 0.000 0.471 71 D N 4.584 125.081 120.400 0.162 0.000 2.564 71 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 71 D C -1.182 175.203 176.300 0.142 0.000 1.149 71 D CA -0.304 53.759 54.000 0.104 0.000 0.994 71 D CB -0.621 40.202 40.800 0.038 0.000 1.029 71 D HN 0.250 nan 8.370 nan 0.000 0.517 72 F N 1.568 121.523 119.950 0.009 0.000 2.507 72 F HA 0.477 5.004 4.527 -0.000 0.000 0.325 72 F C -0.779 174.998 175.800 -0.039 0.000 1.116 72 F CA -0.581 57.411 58.000 -0.014 0.000 0.930 72 F CB 1.941 40.955 39.000 0.023 0.000 1.146 72 F HN -0.138 nan 8.300 nan 0.000 0.447 73 T N 7.864 121.872 114.554 -0.910 0.000 2.809 73 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 73 T C -2.816 171.217 174.700 -1.112 0.000 1.015 73 T CA -1.334 60.307 62.100 -0.766 0.000 0.954 73 T CB 1.276 69.897 68.868 -0.412 0.000 0.950 73 T HN 0.325 nan 8.240 nan 0.000 0.450 74 P HA 0.292 nan 4.420 nan 0.000 0.281 74 P C -0.811 176.303 177.300 -0.310 0.000 1.252 74 P CA -0.467 62.319 63.100 -0.523 0.000 0.778 74 P CB 0.794 32.367 31.700 -0.212 0.000 0.895 75 L N 4.287 125.366 121.223 -0.240 0.000 2.262 75 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 75 L C 0.811 177.677 176.870 -0.008 0.000 1.035 75 L CA -0.679 54.088 54.840 -0.122 0.000 0.820 75 L CB 0.639 42.614 42.059 -0.140 0.000 1.204 75 L HN 0.197 nan 8.230 nan 0.000 0.424 76 M N 2.401 122.038 119.600 0.060 0.000 2.247 76 M HA 0.428 4.907 4.480 -0.000 0.000 0.326 76 M C 0.373 176.860 176.300 0.312 0.000 1.134 76 M CA -0.253 55.153 55.300 0.176 0.000 1.136 76 M CB 1.117 33.827 32.600 0.183 0.000 1.454 76 M HN 0.562 nan 8.290 nan 0.000 0.467 77 T N -1.989 112.771 114.554 0.343 0.000 2.906 77 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 77 T C -0.734 174.025 174.700 0.100 0.000 1.075 77 T CA -0.889 61.350 62.100 0.232 0.000 1.005 77 T CB 1.896 70.838 68.868 0.124 0.000 1.136 77 T HN 0.769 nan 8.240 nan 0.000 0.498 78 C N 2.667 121.734 119.300 -0.389 0.000 2.330 78 C HA 0.563 5.023 4.460 -0.000 0.000 0.344 78 C C -0.140 174.780 174.990 -0.116 0.000 1.273 78 C CA -0.844 57.819 59.018 -0.592 0.000 1.879 78 C CB -0.952 26.115 27.740 -1.123 0.000 2.376 78 C HN 0.931 nan 8.230 nan 0.000 0.534 79 Y N 6.701 126.966 120.300 -0.058 0.000 2.486 79 Y HA 0.432 4.982 4.550 -0.000 0.000 0.348 79 Y C 0.182 176.095 175.900 0.021 0.000 1.000 79 Y CA -0.159 57.982 58.100 0.068 0.000 1.253 79 Y CB 0.274 38.807 38.460 0.121 0.000 1.140 79 Y HN 0.612 nan 8.280 nan 0.000 0.526 80 L N 6.553 127.767 121.223 -0.014 0.000 2.416 80 L HA 0.242 4.581 4.340 -0.000 0.000 0.272 80 L C 0.464 177.421 176.870 0.145 0.000 1.161 80 L CA 0.028 54.881 54.840 0.022 0.000 0.845 80 L CB 0.587 42.613 42.059 -0.056 0.000 1.119 80 L HN 0.712 nan 8.230 nan 0.000 0.464 81 T N -2.777 111.869 114.554 0.153 0.000 2.901 81 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 81 T C 0.399 175.157 174.700 0.097 0.000 1.084 81 T CA -0.876 61.328 62.100 0.174 0.000 1.008 81 T CB 1.881 70.854 68.868 0.176 0.000 1.170 81 T HN 0.419 nan 8.240 nan 0.000 0.509 82 D N 1.244 121.699 120.400 0.091 0.000 2.133 82 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 82 D C 2.037 178.365 176.300 0.047 0.000 0.997 82 D CA 2.126 56.163 54.000 0.061 0.000 0.840 82 D CB -0.231 40.604 40.800 0.059 0.000 0.947 82 D HN 0.718 nan 8.370 nan 0.000 0.452 83 S N -0.413 115.318 115.700 0.051 0.000 2.577 83 S HA 0.115 4.585 4.470 -0.000 0.000 0.219 83 S C 0.652 175.274 174.600 0.037 0.000 0.962 83 S CA -0.613 57.609 58.200 0.038 0.000 0.921 83 S CB -0.179 63.041 63.200 0.033 0.000 0.789 83 S HN 0.106 nan 8.310 nan 0.000 0.497 84 L N 3.364 124.613 121.223 0.044 0.000 2.540 84 L HA 0.278 4.618 4.340 -0.000 0.000 0.276 84 L C -0.043 176.848 176.870 0.035 0.000 1.212 84 L CA 0.355 55.221 54.840 0.043 0.000 0.893 84 L CB 0.158 42.242 42.059 0.042 0.000 1.138 84 L HN 0.108 nan 8.230 nan 0.000 0.491 85 D N 6.797 127.222 120.400 0.041 0.000 2.371 85 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 85 D C -1.805 174.520 176.300 0.041 0.000 1.193 85 D CA -1.908 52.115 54.000 0.039 0.000 0.881 85 D CB 1.569 42.395 40.800 0.044 0.000 1.143 85 D HN 0.399 nan 8.370 nan 0.000 0.473 86 P HA -0.090 nan 4.420 nan 0.000 0.222 86 P C 0.785 178.112 177.300 0.046 0.000 1.147 86 P CA 0.672 63.787 63.100 0.026 0.000 0.790 86 P CB 0.329 32.036 31.700 0.012 0.000 0.780 87 N N -0.231 118.499 118.700 0.051 0.000 2.188 87 N HA -0.152 4.587 4.740 -0.000 0.000 0.184 87 N C 1.742 177.307 175.510 0.093 0.000 1.018 87 N CA 1.051 54.139 53.050 0.063 0.000 0.858 87 N CB -0.626 37.891 38.487 0.050 0.000 0.989 87 N HN 0.201 nan 8.380 nan 0.000 0.426 88 E N 1.285 121.546 120.200 0.101 0.000 2.051 88 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 88 E C 1.992 178.734 176.600 0.238 0.000 0.991 88 E CA 0.607 57.096 56.400 0.148 0.000 0.799 88 E CB -0.403 29.380 29.700 0.138 0.000 0.748 88 E HN 0.206 nan 8.360 nan 0.000 0.449 89 L N 0.588 121.924 121.223 0.189 0.000 1.989 89 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 89 L C 2.525 179.564 176.870 0.281 0.000 1.071 89 L CA 2.129 57.093 54.840 0.207 0.000 0.749 89 L CB -0.447 41.636 42.059 0.040 0.000 0.890 89 L HN 0.376 nan 8.230 nan 0.000 0.431 90 E N -0.188 120.120 120.200 0.180 0.000 2.047 90 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 90 E C 2.278 179.021 176.600 0.237 0.000 0.987 90 E CA 1.060 57.576 56.400 0.194 0.000 0.799 90 E CB -0.000 29.768 29.700 0.113 0.000 0.752 90 E HN 0.335 nan 8.360 nan 0.000 0.449 91 R N -0.225 120.379 120.500 0.173 0.000 2.096 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 91 R C 2.371 178.739 176.300 0.114 0.000 1.139 91 R CA 1.819 57.992 56.100 0.122 0.000 0.952 91 R CB -0.618 29.734 30.300 0.087 0.000 0.854 91 R HN 0.238 nan 8.270 nan 0.000 0.436 92 G N -0.319 108.579 108.800 0.163 0.000 2.432 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 92 G C 1.215 176.194 174.900 0.131 0.000 1.135 92 G CA 0.541 45.644 45.100 0.005 0.000 0.767 92 G HN 0.399 nan 8.290 nan 0.000 0.550 93 F N 1.988 122.042 119.950 0.173 0.000 2.128 93 F HA 0.018 4.545 4.527 -0.000 0.000 0.295 93 F C 2.345 178.181 175.800 0.059 0.000 1.100 93 F CA 1.377 59.460 58.000 0.140 0.000 1.260 93 F CB -0.118 38.966 39.000 0.140 0.000 1.009 93 F HN 0.035 nan 8.300 nan 0.000 0.476 94 N N 0.735 119.488 118.700 0.088 0.000 2.289 94 N HA -0.150 4.589 4.740 -0.000 0.000 0.184 94 N C 1.409 176.866 175.510 -0.088 0.000 1.016 94 N CA 1.400 54.432 53.050 -0.031 0.000 0.872 94 N CB -0.434 38.090 38.487 0.062 0.000 0.973 94 N HN 0.524 nan 8.380 nan 0.000 0.433 95 E N -0.421 119.738 120.200 -0.069 0.000 2.502 95 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 95 E C 0.716 177.241 176.600 -0.126 0.000 1.062 95 E CA 0.183 56.530 56.400 -0.089 0.000 0.867 95 E CB 0.054 29.705 29.700 -0.082 0.000 0.888 95 E HN 0.360 nan 8.360 nan 0.000 0.510 96 G N 0.870 109.569 108.800 -0.169 0.000 2.143 96 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 96 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 96 G C 0.926 175.744 174.900 -0.136 0.000 0.991 96 G CA 0.461 45.457 45.100 -0.174 0.000 0.689 96 G HN 0.250 nan 8.290 nan 0.000 0.522 97 V N -0.604 119.214 119.914 -0.161 0.000 2.374 97 V HA 0.287 4.407 4.120 -0.000 0.000 0.241 97 V C 1.393 177.413 176.094 -0.124 0.000 1.034 97 V CA 1.300 63.462 62.300 -0.231 0.000 1.037 97 V CB -0.253 31.310 31.823 -0.433 0.000 0.682 97 V HN 0.328 nan 8.190 nan 0.000 0.463 98 F N 0.457 120.464 119.950 0.095 0.000 2.404 98 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 98 F C 1.462 177.402 175.800 0.233 0.000 1.120 98 F CA -0.375 57.724 58.000 0.166 0.000 1.144 98 F CB 1.392 40.516 39.000 0.207 0.000 1.133 98 F HN -0.112 nan 8.300 nan 0.000 0.495 99 T N 2.344 117.137 114.554 0.398 0.000 2.978 99 T HA 0.235 4.585 4.350 -0.000 0.000 0.262 99 T C 0.519 175.490 174.700 0.451 0.000 1.063 99 T CA 0.808 63.134 62.100 0.376 0.000 1.140 99 T CB 0.146 69.176 68.868 0.271 0.000 0.886 99 T HN 0.642 nan 8.240 nan 0.000 0.470 100 A N -0.237 122.794 122.820 0.351 0.000 2.599 100 A HA 0.870 5.190 4.320 -0.000 0.000 0.290 100 A C -1.285 176.344 177.584 0.076 0.000 1.101 100 A CA -0.444 51.725 52.037 0.220 0.000 0.674 100 A CB 0.862 20.033 19.000 0.285 0.000 1.277 100 A HN 0.343 nan 8.150 nan 0.000 0.419 104 Y N 5.771 125.950 120.300 -0.201 0.000 2.342 104 Y HA 0.616 5.165 4.550 -0.000 0.000 0.338 104 Y C -2.046 173.803 175.900 -0.086 0.000 0.965 104 Y CA -2.061 55.941 58.100 -0.163 0.000 1.159 104 Y CB 1.486 39.796 38.460 -0.250 0.000 1.157 104 Y HN 0.450 nan 8.280 nan 0.000 0.486 105 P HA 0.046 nan 4.420 nan 0.000 0.268 105 P C -0.580 176.770 177.300 0.084 0.000 1.204 105 P CA -0.160 63.005 63.100 0.109 0.000 0.768 105 P CB 0.665 32.450 31.700 0.141 0.000 0.842 106 A N 4.364 127.234 122.820 0.082 0.000 2.573 106 A HA 0.094 4.414 4.320 -0.000 0.000 0.250 106 A C 0.579 178.177 177.584 0.023 0.000 1.049 106 A CA 0.459 52.531 52.037 0.058 0.000 0.767 106 A CB -1.040 17.993 19.000 0.055 0.000 0.965 106 A HN 0.732 nan 8.150 nan 0.000 0.514 115 G N 1.212 110.213 108.800 0.335 0.000 2.683 115 G HA2 0.323 4.283 3.960 -0.000 0.000 0.260 115 G HA3 0.323 4.283 3.960 -0.000 0.000 0.260 115 G C 0.185 175.194 174.900 0.182 0.000 1.238 115 G CA -0.203 45.072 45.100 0.292 0.000 0.934 115 G HN 0.014 nan 8.290 nan 0.000 0.534 116 V N 0.188 120.175 119.914 0.123 0.000 2.614 116 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 116 V C 1.681 177.825 176.094 0.082 0.000 1.049 116 V CA 0.661 63.016 62.300 0.091 0.000 1.038 116 V CB 1.176 33.035 31.823 0.059 0.000 0.980 116 V HN 1.024 nan 8.190 nan 0.000 0.481 117 T N -0.396 114.200 114.554 0.070 0.000 3.037 117 T HA 0.159 4.508 4.350 -0.000 0.000 0.252 117 T C 0.564 175.295 174.700 0.051 0.000 1.073 117 T CA 0.500 62.636 62.100 0.060 0.000 1.091 117 T CB 0.177 69.076 68.868 0.052 0.000 0.935 117 T HN 0.832 nan 8.240 nan 0.000 0.488 118 S N -0.721 115.004 115.700 0.042 0.000 2.547 118 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 118 S C 0.569 175.179 174.600 0.017 0.000 1.150 118 S CA -0.505 57.711 58.200 0.026 0.000 0.850 118 S CB 1.544 64.753 63.200 0.014 0.000 1.118 118 S HN -0.124 nan 8.310 nan 0.000 0.461 119 V N 1.616 121.531 119.914 0.001 0.000 2.380 119 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 119 V C 2.109 178.196 176.094 -0.012 0.000 1.063 119 V CA 2.476 64.769 62.300 -0.012 0.000 1.055 119 V CB -0.774 31.025 31.823 -0.040 0.000 0.657 119 V HN 0.941 nan 8.190 nan 0.000 0.455 120 D N 0.213 120.605 120.400 -0.012 0.000 2.178 120 D HA -0.124 4.515 4.640 -0.000 0.000 0.201 120 D C 2.138 178.438 176.300 -0.001 0.000 0.980 120 D CA 1.518 55.512 54.000 -0.009 0.000 0.842 120 D CB -0.042 40.752 40.800 -0.010 0.000 0.948 120 D HN 0.509 nan 8.370 nan 0.000 0.472 121 A N 1.120 123.944 122.820 0.007 0.000 2.121 121 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 121 A C 2.019 179.610 177.584 0.012 0.000 1.154 121 A CA 0.563 52.607 52.037 0.013 0.000 0.679 121 A CB -0.497 18.517 19.000 0.023 0.000 0.795 121 A HN 0.432 nan 8.150 nan 0.000 0.458 122 I N -6.165 114.409 120.570 0.007 0.000 3.947 122 I HA 0.257 4.427 4.170 -0.000 0.000 0.327 122 I C 1.298 177.411 176.117 -0.007 0.000 1.519 122 I CA -0.244 61.058 61.300 0.003 0.000 1.122 122 I CB 0.255 38.258 38.000 0.005 0.000 1.146 122 I HN -0.111 nan 8.210 nan 0.000 0.442 123 M N 1.888 121.483 119.600 -0.008 0.000 2.108 123 M HA -0.032 4.448 4.480 -0.000 0.000 0.261 123 M C -0.387 175.904 176.300 -0.015 0.000 1.066 123 M CA 2.126 57.417 55.300 -0.015 0.000 1.107 123 M CB -1.989 30.602 32.600 -0.014 0.000 1.356 123 M HN 0.201 nan 8.290 nan 0.000 0.406 124 P HA -0.091 nan 4.420 nan 0.000 0.216 124 P C 1.892 179.184 177.300 -0.015 0.000 1.150 124 P CA 1.087 64.181 63.100 -0.010 0.000 0.837 124 P CB -0.144 31.555 31.700 -0.002 0.000 0.786 125 V N -0.494 119.411 119.914 -0.015 0.000 2.295 125 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 125 V C 2.469 178.538 176.094 -0.041 0.000 1.049 125 V CA 1.691 63.976 62.300 -0.024 0.000 1.024 125 V CB -1.274 30.537 31.823 -0.020 0.000 0.648 125 V HN 0.063 nan 8.190 nan 0.000 0.447 126 L N -0.423 120.776 121.223 -0.039 0.000 2.056 126 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 126 L C 2.578 179.417 176.870 -0.052 0.000 1.078 126 L CA 1.610 56.421 54.840 -0.049 0.000 0.749 126 L CB -0.661 41.374 42.059 -0.039 0.000 0.901 126 L HN 0.378 nan 8.230 nan 0.000 0.433 127 E N -0.172 120.004 120.200 -0.040 0.000 2.110 127 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 127 E C 2.223 178.795 176.600 -0.047 0.000 0.988 127 E CA 1.041 57.418 56.400 -0.039 0.000 0.804 127 E CB -0.036 29.648 29.700 -0.027 0.000 0.745 127 E HN 0.223 nan 8.360 nan 0.000 0.458 128 R N 0.872 121.344 120.500 -0.048 0.000 2.075 128 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 128 R C 2.097 178.338 176.300 -0.098 0.000 1.126 128 R CA 1.396 57.464 56.100 -0.055 0.000 0.963 128 R CB -0.211 30.066 30.300 -0.038 0.000 0.858 128 R HN 0.122 nan 8.270 nan 0.000 0.435 129 M N 0.092 119.620 119.600 -0.119 0.000 2.080 129 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 129 M C 2.263 178.459 176.300 -0.173 0.000 1.068 129 M CA 2.191 57.380 55.300 -0.185 0.000 1.109 129 M CB -0.430 32.075 32.600 -0.158 0.000 1.342 129 M HN 0.309 nan 8.290 nan 0.000 0.405 130 E N 0.515 120.646 120.200 -0.114 0.000 2.085 130 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 130 E C 1.981 178.530 176.600 -0.086 0.000 0.994 130 E CA 1.124 57.468 56.400 -0.092 0.000 0.801 130 E CB 0.164 29.825 29.700 -0.064 0.000 0.743 130 E HN 0.262 nan 8.360 nan 0.000 0.453 131 K N 0.635 120.991 120.400 -0.075 0.000 2.032 131 K HA -0.166 4.153 4.320 -0.000 0.000 0.209 131 K C 2.291 178.857 176.600 -0.057 0.000 1.048 131 K CA 1.651 57.906 56.287 -0.054 0.000 0.927 131 K CB -0.379 32.097 32.500 -0.039 0.000 0.712 131 K HN 0.484 nan 8.250 nan 0.000 0.441 132 I N -3.699 116.812 120.570 -0.099 0.000 3.603 132 I HA 0.213 4.383 4.170 -0.000 0.000 0.297 132 I C 0.863 176.919 176.117 -0.101 0.000 1.269 132 I CA 0.741 61.993 61.300 -0.079 0.000 1.361 132 I CB 0.102 38.033 38.000 -0.116 0.000 1.063 132 I HN 0.175 nan 8.210 nan 0.000 0.448 133 G N 2.499 111.197 108.800 -0.170 0.000 2.142 133 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 133 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 133 G C 0.064 174.830 174.900 -0.222 0.000 1.015 133 G CA 0.283 45.300 45.100 -0.138 0.000 0.716 133 G HN 0.533 nan 8.290 nan 0.000 0.508 134 M N 1.973 121.287 119.600 -0.476 0.000 2.146 134 M HA 0.466 4.946 4.480 -0.000 0.000 0.357 134 M C -1.900 174.261 176.300 -0.233 0.000 1.261 134 M CA -2.050 52.944 55.300 -0.511 0.000 1.106 134 M CB 1.037 33.148 32.600 -0.815 0.000 1.612 134 M HN 0.027 nan 8.290 nan 0.000 0.470 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -1.272 175.994 177.300 -0.057 0.000 1.216 135 P CA -0.399 62.635 63.100 -0.109 0.000 0.776 135 P CB 0.685 32.273 31.700 -0.187 0.000 0.881 136 L N 4.179 125.378 121.223 -0.040 0.000 2.275 136 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 136 L C -0.725 176.130 176.870 -0.024 0.000 1.046 136 L CA -0.307 54.508 54.840 -0.042 0.000 0.805 136 L CB 0.237 42.268 42.059 -0.046 0.000 1.193 136 L HN 0.202 nan 8.230 nan 0.000 0.426 137 L N 6.202 127.396 121.223 -0.048 0.000 2.295 137 L HA 0.613 4.953 4.340 -0.000 0.000 0.285 137 L C -0.829 175.957 176.870 -0.139 0.000 1.035 137 L CA -0.912 53.891 54.840 -0.061 0.000 0.806 137 L CB 1.679 43.707 42.059 -0.051 0.000 1.214 137 L HN 0.321 nan 8.230 nan 0.000 0.426 138 V N 1.564 121.398 119.914 -0.134 0.000 2.487 138 V HA 0.192 4.312 4.120 -0.000 0.000 0.298 138 V C -0.445 175.532 176.094 -0.196 0.000 1.028 138 V CA -0.660 61.536 62.300 -0.172 0.000 0.860 138 V CB 1.623 33.350 31.823 -0.161 0.000 0.991 138 V HN 0.680 nan 8.190 nan 0.000 0.427 139 H N 3.438 122.333 119.070 -0.293 0.000 2.969 139 H HA 0.468 5.023 4.556 -0.000 0.000 0.269 139 H C 0.858 175.952 175.328 -0.390 0.000 1.223 139 H CA -0.057 55.899 56.048 -0.153 0.000 1.400 139 H CB 0.681 30.433 29.762 -0.017 0.000 1.500 139 H HN 0.818 nan 8.280 nan 0.000 0.486 140 G N 5.165 113.652 108.800 -0.521 0.000 3.209 140 G HA2 0.127 4.087 3.960 -0.000 0.000 0.274 140 G HA3 0.127 4.087 3.960 -0.000 0.000 0.274 140 G C -0.548 173.837 174.900 -0.858 0.000 0.850 140 G CA -0.436 43.807 45.100 -1.427 0.000 1.907 140 G HN 0.686 nan 8.290 nan 0.000 0.591 141 E N 0.227 120.125 120.200 -0.503 0.000 2.293 141 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 141 E C -0.107 176.620 176.600 0.211 0.000 0.879 141 E CA -0.936 55.468 56.400 0.006 0.000 0.756 141 E CB 2.908 32.684 29.700 0.127 0.000 1.208 141 E HN 0.234 nan 8.360 nan 0.000 0.428 142 V N -0.273 119.821 119.914 0.299 0.000 3.083 142 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 142 V C 0.725 176.915 176.094 0.159 0.000 1.077 142 V CA 0.151 62.604 62.300 0.255 0.000 1.073 142 V CB 1.233 33.178 31.823 0.203 0.000 1.081 142 V HN 0.967 nan 8.190 nan 0.000 0.474 143 T N -2.359 112.279 114.554 0.139 0.000 3.111 143 T HA 0.183 4.533 4.350 -0.000 0.000 0.284 143 T C 0.575 175.323 174.700 0.081 0.000 0.983 143 T CA 0.014 62.167 62.100 0.089 0.000 0.900 143 T CB -0.697 68.204 68.868 0.055 0.000 1.132 143 T HN 0.954 nan 8.240 nan 0.000 0.531 144 H N 1.528 120.623 119.070 0.042 0.000 3.001 144 H HA 0.407 4.963 4.556 -0.000 0.000 0.334 144 H C 1.569 176.912 175.328 0.025 0.000 1.034 144 H CA 0.707 56.773 56.048 0.030 0.000 1.420 144 H CB 1.401 31.179 29.762 0.027 0.000 1.405 144 H HN 0.295 nan 8.280 nan 0.000 0.593 145 A N 4.454 127.079 122.820 -0.324 0.000 1.978 145 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 145 A C 1.673 179.300 177.584 0.072 0.000 1.170 145 A CA 1.794 53.763 52.037 -0.113 0.000 0.636 145 A CB -0.007 18.875 19.000 -0.198 0.000 0.810 145 A HN 0.773 nan 8.150 nan 0.000 0.448 146 D N -0.778 119.789 120.400 0.280 0.000 2.339 146 D HA 0.178 4.818 4.640 -0.000 0.000 0.217 146 D C 0.194 176.588 176.300 0.156 0.000 1.050 146 D CA 0.104 54.228 54.000 0.207 0.000 0.856 146 D CB 0.064 40.997 40.800 0.222 0.000 0.922 146 D HN 0.434 nan 8.370 nan 0.000 0.518 147 I N 1.585 122.260 120.570 0.175 0.000 2.396 147 I HA 0.001 4.170 4.170 -0.000 0.000 0.289 147 I C 0.545 176.717 176.117 0.091 0.000 1.056 147 I CA -0.559 60.808 61.300 0.113 0.000 1.365 147 I CB 0.729 38.798 38.000 0.114 0.000 1.407 147 I HN -0.244 nan 8.210 nan 0.000 0.509 148 D N 5.336 125.790 120.400 0.090 0.000 2.533 148 D HA -0.078 4.562 4.640 -0.000 0.000 0.236 148 D C 1.303 177.649 176.300 0.076 0.000 1.137 148 D CA 0.316 54.377 54.000 0.103 0.000 0.867 148 D CB 0.855 41.742 40.800 0.143 0.000 1.170 148 D HN 0.514 nan 8.370 nan 0.000 0.474 149 I N 3.370 123.945 120.570 0.008 0.000 2.315 149 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 149 I C 1.130 177.119 176.117 -0.213 0.000 1.125 149 I CA 1.330 62.544 61.300 -0.142 0.000 1.392 149 I CB -0.042 37.789 38.000 -0.282 0.000 1.065 149 I HN 0.535 nan 8.210 nan 0.000 0.424 150 F N 0.570 120.540 119.950 0.034 0.000 2.558 150 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 150 F C 1.766 177.559 175.800 -0.011 0.000 1.119 150 F CA 0.676 58.683 58.000 0.011 0.000 1.451 150 F CB -0.225 38.789 39.000 0.024 0.000 1.091 150 F HN 0.122 nan 8.300 nan 0.000 0.563 151 D N -0.572 119.917 120.400 0.149 0.000 2.350 151 D HA 0.034 4.674 4.640 -0.000 0.000 0.213 151 D C 2.017 178.359 176.300 0.070 0.000 1.031 151 D CA 0.296 54.353 54.000 0.096 0.000 0.861 151 D CB -0.143 40.715 40.800 0.096 0.000 0.926 151 D HN 0.226 nan 8.370 nan 0.000 0.520 152 R N 0.563 121.095 120.500 0.054 0.000 2.092 152 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 152 R C 2.033 178.398 176.300 0.108 0.000 1.119 152 R CA 0.899 57.045 56.100 0.078 0.000 0.970 152 R CB 0.036 30.371 30.300 0.059 0.000 0.864 152 R HN 0.255 nan 8.270 nan 0.000 0.440 153 E N 0.922 121.159 120.200 0.062 0.000 2.031 153 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 153 E C 1.984 178.678 176.600 0.157 0.000 0.994 153 E CA 1.237 57.695 56.400 0.096 0.000 0.800 153 E CB -0.078 29.621 29.700 -0.002 0.000 0.752 153 E HN 0.321 nan 8.360 nan 0.000 0.447 154 A N 1.452 124.320 122.820 0.080 0.000 1.917 154 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 154 A C 2.206 179.835 177.584 0.074 0.000 1.182 154 A CA 1.537 53.616 52.037 0.071 0.000 0.633 154 A CB -0.550 18.477 19.000 0.045 0.000 0.819 154 A HN 0.165 nan 8.150 nan 0.000 0.448 155 R N -1.782 118.769 120.500 0.085 0.000 2.115 155 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 155 R C 1.912 178.247 176.300 0.059 0.000 1.111 155 R CA 1.294 57.429 56.100 0.060 0.000 0.976 155 R CB -0.986 29.353 30.300 0.066 0.000 0.870 155 R HN 0.670 nan 8.270 nan 0.000 0.445 156 F N 1.536 121.472 119.950 -0.022 0.000 2.171 156 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 156 F C 2.110 177.830 175.800 -0.134 0.000 1.090 156 F CA 1.128 59.095 58.000 -0.054 0.000 1.293 156 F CB -0.150 38.834 39.000 -0.026 0.000 1.013 156 F HN -0.150 nan 8.300 nan 0.000 0.486 157 I N 0.937 121.526 120.570 0.032 0.000 2.118 157 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 157 I C 2.534 178.471 176.117 -0.300 0.000 1.070 157 I CA 2.163 63.323 61.300 -0.234 0.000 1.327 157 I CB -0.828 37.014 38.000 -0.263 0.000 1.034 157 I HN 0.317 nan 8.210 nan 0.000 0.405 158 E N 1.075 121.167 120.200 -0.180 0.000 2.047 158 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 158 E C 2.107 178.606 176.600 -0.167 0.000 0.987 158 E CA 1.756 58.074 56.400 -0.137 0.000 0.799 158 E CB -0.387 29.270 29.700 -0.071 0.000 0.752 158 E HN 0.529 nan 8.360 nan 0.000 0.449 159 S N -0.193 115.384 115.700 -0.205 0.000 2.458 159 S HA 0.063 4.532 4.470 -0.000 0.000 0.223 159 S C 1.798 176.211 174.600 -0.311 0.000 1.019 159 S CA 0.536 58.613 58.200 -0.206 0.000 0.937 159 S CB 0.565 63.677 63.200 -0.147 0.000 0.788 159 S HN 0.200 nan 8.310 nan 0.000 0.511 160 V N 0.155 119.736 119.914 -0.555 0.000 3.102 160 V HA 0.283 4.403 4.120 -0.000 0.000 0.225 160 V C 2.139 177.853 176.094 -0.633 0.000 1.301 160 V CA 0.738 62.605 62.300 -0.722 0.000 1.308 160 V CB -0.271 30.791 31.823 -1.267 0.000 1.129 160 V HN 0.382 nan 8.190 nan 0.000 0.502 161 M N 1.262 120.418 119.600 -0.740 0.000 2.077 161 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 161 M C 1.986 178.188 176.300 -0.164 0.000 1.070 161 M CA 2.331 57.410 55.300 -0.369 0.000 1.125 161 M CB -0.435 31.956 32.600 -0.347 0.000 1.339 161 M HN 0.367 nan 8.290 nan 0.000 0.409 162 E N -0.378 119.729 120.200 -0.155 0.000 2.047 162 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 162 E C -0.823 175.763 176.600 -0.024 0.000 0.987 162 E CA 1.691 58.097 56.400 0.009 0.000 0.799 162 E CB -1.477 28.241 29.700 0.029 0.000 0.752 162 E HN 0.337 nan 8.360 nan 0.000 0.449 163 P HA -0.112 nan 4.420 nan 0.000 0.217 163 P C 1.448 178.709 177.300 -0.065 0.000 1.150 163 P CA 0.856 63.914 63.100 -0.070 0.000 0.832 163 P CB -0.073 31.569 31.700 -0.097 0.000 0.787 164 L N -0.005 121.164 121.223 -0.089 0.000 2.017 164 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 164 L C 2.235 179.086 176.870 -0.032 0.000 1.073 164 L CA 1.932 56.732 54.840 -0.066 0.000 0.745 164 L CB -0.846 41.164 42.059 -0.083 0.000 0.894 164 L HN -0.207 nan 8.230 nan 0.000 0.432 165 R N -1.171 119.322 120.500 -0.011 0.000 2.148 165 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 165 R C 2.137 178.442 176.300 0.007 0.000 1.088 165 R CA 0.830 56.938 56.100 0.013 0.000 0.985 165 R CB -0.232 30.101 30.300 0.055 0.000 0.880 165 R HN 0.491 nan 8.270 nan 0.000 0.451 166 Q N 0.254 120.056 119.800 0.003 0.000 2.172 166 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 166 Q C 1.907 177.901 176.000 -0.011 0.000 0.964 166 Q CA 1.111 56.913 55.803 -0.002 0.000 0.855 166 Q CB -0.076 28.660 28.738 -0.002 0.000 0.918 166 Q HN 0.303 nan 8.270 nan 0.000 0.444 167 R N 0.087 120.576 120.500 -0.018 0.000 2.093 167 R HA 0.020 4.359 4.340 -0.000 0.000 0.224 167 R C 0.127 176.415 176.300 -0.020 0.000 1.101 167 R CA 0.492 56.580 56.100 -0.020 0.000 0.979 167 R CB 0.283 30.567 30.300 -0.026 0.000 0.877 167 R HN 0.070 nan 8.270 nan 0.000 0.441 168 L N 1.205 122.415 121.223 -0.020 0.000 2.435 168 L HA 0.222 4.562 4.340 -0.000 0.000 0.253 168 L C 0.996 177.856 176.870 -0.018 0.000 1.087 168 L CA -0.312 54.514 54.840 -0.022 0.000 0.950 168 L CB 1.736 43.778 42.059 -0.028 0.000 1.304 168 L HN 0.078 nan 8.230 nan 0.000 0.453 169 T N -2.681 111.864 114.554 -0.016 0.000 3.035 169 T HA -0.030 4.319 4.350 -0.000 0.000 0.268 169 T C 1.424 176.115 174.700 -0.015 0.000 1.109 169 T CA 0.912 63.005 62.100 -0.012 0.000 1.119 169 T CB 0.200 69.061 68.868 -0.011 0.000 0.900 169 T HN 0.455 nan 8.240 nan 0.000 0.503 170 A N 0.251 123.057 122.820 -0.024 0.000 2.348 170 A HA 0.567 4.886 4.320 -0.000 0.000 0.224 170 A C 0.674 178.231 177.584 -0.045 0.000 1.227 170 A CA -0.530 51.487 52.037 -0.034 0.000 0.885 170 A CB -0.244 18.733 19.000 -0.038 0.000 0.933 170 A HN 0.474 nan 8.150 nan 0.000 0.506 171 L N 1.054 122.255 121.223 -0.036 0.000 2.410 171 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 171 L C 0.012 176.868 176.870 -0.022 0.000 1.144 171 L CA 0.326 55.141 54.840 -0.042 0.000 0.863 171 L CB 0.265 42.304 42.059 -0.034 0.000 1.140 171 L HN 0.146 nan 8.230 nan 0.000 0.463 172 K N 4.441 124.813 120.400 -0.047 0.000 2.276 172 K HA 0.495 4.815 4.320 -0.000 0.000 0.285 172 K C -1.165 175.494 176.600 0.099 0.000 1.062 172 K CA -0.494 55.793 56.287 -0.000 0.000 0.918 172 K CB 1.255 33.632 32.500 -0.205 0.000 1.055 172 K HN 0.429 nan 8.250 nan 0.000 0.477 173 V N 3.723 123.766 119.914 0.215 0.000 2.588 173 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 173 V C -0.471 175.674 176.094 0.084 0.000 1.042 173 V CA -1.019 61.353 62.300 0.120 0.000 0.877 173 V CB 1.978 33.839 31.823 0.063 0.000 0.996 173 V HN 0.424 nan 8.190 nan 0.000 0.425 174 V N 4.926 124.852 119.914 0.019 0.000 2.370 174 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 174 V C -0.259 175.843 176.094 0.013 0.000 1.029 174 V CA -0.398 61.855 62.300 -0.079 0.000 0.870 174 V CB 1.517 33.316 31.823 -0.039 0.000 0.984 174 V HN 0.786 nan 8.190 nan 0.000 0.451 175 F N 4.774 124.637 119.950 -0.145 0.000 2.405 175 F HA 0.302 4.829 4.527 -0.000 0.000 0.358 175 F C 0.970 176.648 175.800 -0.203 0.000 1.151 175 F CA -0.744 57.181 58.000 -0.126 0.000 1.161 175 F CB 0.371 39.344 39.000 -0.045 0.000 1.245 175 F HN 0.552 nan 8.300 nan 0.000 0.545 176 E N 4.078 124.299 120.200 0.035 0.000 2.390 176 E HA -0.039 4.311 4.350 -0.000 0.000 0.261 176 E C 0.143 176.498 176.600 -0.409 0.000 1.076 176 E CA -0.123 56.129 56.400 -0.247 0.000 0.905 176 E CB 0.230 29.698 29.700 -0.387 0.000 0.984 176 E HN 0.725 nan 8.360 nan 0.000 0.427 177 H N -1.202 117.814 119.070 -0.089 0.000 2.166 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.323 177 H C 0.120 175.234 175.328 -0.357 0.000 0.936 177 H CA 0.416 56.344 56.048 -0.201 0.000 1.073 177 H CB -2.551 27.078 29.762 -0.223 0.000 1.592 177 H HN 0.438 nan 8.280 nan 0.000 0.346 178 I N -1.794 118.619 120.570 -0.262 0.000 2.692 178 I HA 0.306 4.475 4.170 -0.000 0.000 0.284 178 I C 1.033 176.923 176.117 -0.379 0.000 1.159 178 I CA 0.320 61.345 61.300 -0.458 0.000 1.423 178 I CB 1.315 38.954 38.000 -0.601 0.000 1.380 178 I HN 0.538 nan 8.210 nan 0.000 0.580 179 T N -0.186 114.137 114.554 -0.385 0.000 3.087 179 T HA 0.207 4.557 4.350 -0.000 0.000 0.283 179 T C 0.482 175.081 174.700 -0.170 0.000 0.956 179 T CA 0.319 62.214 62.100 -0.342 0.000 0.894 179 T CB -0.297 68.291 68.868 -0.468 0.000 1.160 179 T HN 0.901 nan 8.240 nan 0.000 0.532 180 T N -1.103 113.348 114.554 -0.171 0.000 2.907 180 T HA 0.511 4.861 4.350 -0.000 0.000 0.292 180 T C 0.767 175.522 174.700 0.090 0.000 1.043 180 T CA -0.870 61.174 62.100 -0.093 0.000 1.003 180 T CB 2.817 71.543 68.868 -0.237 0.000 1.084 180 T HN 0.012 nan 8.240 nan 0.000 0.483 181 K N 0.803 121.427 120.400 0.374 0.000 2.113 181 K HA -0.218 4.101 4.320 -0.000 0.000 0.208 181 K C 1.037 177.699 176.600 0.103 0.000 1.047 181 K CA 2.325 58.715 56.287 0.171 0.000 0.928 181 K CB -0.439 32.132 32.500 0.118 0.000 0.716 181 K HN 0.712 nan 8.250 nan 0.000 0.446 182 D N 0.230 120.705 120.400 0.124 0.000 2.097 182 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 182 D C 1.833 178.184 176.300 0.086 0.000 0.989 182 D CA 1.648 55.703 54.000 0.092 0.000 0.827 182 D CB -0.102 40.744 40.800 0.076 0.000 0.966 182 D HN 0.379 nan 8.370 nan 0.000 0.456 183 A N 0.760 123.583 122.820 0.005 0.000 1.897 183 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 183 A C 2.248 179.805 177.584 -0.045 0.000 1.181 183 A CA 1.712 53.706 52.037 -0.071 0.000 0.620 183 A CB -0.886 17.814 19.000 -0.499 0.000 0.821 183 A HN 0.229 nan 8.150 nan 0.000 0.443 184 A N 0.321 123.097 122.820 -0.075 0.000 1.877 184 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 184 A C 1.771 179.297 177.584 -0.096 0.000 1.186 184 A CA 1.957 53.936 52.037 -0.097 0.000 0.620 184 A CB -0.620 18.330 19.000 -0.082 0.000 0.822 184 A HN 0.452 nan 8.150 nan 0.000 0.443 185 D N -1.759 118.623 120.400 -0.030 0.000 2.117 185 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 185 D C 1.696 177.998 176.300 0.005 0.000 0.982 185 D CA 1.471 55.452 54.000 -0.032 0.000 0.828 185 D CB -0.523 40.285 40.800 0.013 0.000 0.967 185 D HN 0.575 nan 8.370 nan 0.000 0.464 186 Y N 1.620 121.907 120.300 -0.021 0.000 2.128 186 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 186 Y C 2.245 178.157 175.900 0.021 0.000 1.154 186 Y CA 1.256 59.375 58.100 0.031 0.000 1.149 186 Y CB -0.368 38.164 38.460 0.120 0.000 0.976 186 Y HN -0.198 nan 8.280 nan 0.000 0.505 187 V N 0.733 120.669 119.914 0.038 0.000 2.358 187 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 187 V C 2.525 178.495 176.094 -0.207 0.000 1.047 187 V CA 2.143 64.419 62.300 -0.040 0.000 1.035 187 V CB -0.715 31.125 31.823 0.028 0.000 0.658 187 V HN 0.334 nan 8.190 nan 0.000 0.452 188 R N 0.211 120.452 120.500 -0.433 0.000 2.105 188 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 188 R C 1.500 177.618 176.300 -0.303 0.000 1.135 188 R CA 1.988 57.657 56.100 -0.718 0.000 0.967 188 R CB -0.205 29.748 30.300 -0.578 0.000 0.861 188 R HN 0.489 nan 8.270 nan 0.000 0.442 189 D N -0.485 119.797 120.400 -0.195 0.000 2.339 189 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 189 D C 0.593 176.816 176.300 -0.129 0.000 1.050 189 D CA 0.413 54.339 54.000 -0.124 0.000 0.856 189 D CB 0.348 41.087 40.800 -0.102 0.000 0.922 189 D HN 0.334 nan 8.370 nan 0.000 0.518 190 G N 0.609 109.317 108.800 -0.154 0.000 2.553 190 G HA2 0.268 4.228 3.960 -0.000 0.000 0.278 190 G HA3 0.268 4.228 3.960 -0.000 0.000 0.278 190 G C 0.446 175.334 174.900 -0.021 0.000 1.349 190 G CA -0.456 44.553 45.100 -0.152 0.000 1.037 190 G HN 0.202 nan 8.290 nan 0.000 0.508 191 N N -2.057 116.639 118.700 -0.008 0.000 2.604 191 N HA 0.134 4.874 4.740 -0.000 0.000 0.297 191 N C 1.004 176.557 175.510 0.072 0.000 1.266 191 N CA -0.198 52.870 53.050 0.030 0.000 0.961 191 N CB 0.592 39.086 38.487 0.011 0.000 1.166 191 N HN 0.669 nan 8.380 nan 0.000 0.601 192 E N -0.967 119.272 120.200 0.065 0.000 2.472 192 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 192 E C 0.519 177.215 176.600 0.160 0.000 1.046 192 E CA 0.680 57.135 56.400 0.092 0.000 0.871 192 E CB -0.210 29.512 29.700 0.037 0.000 0.806 192 E HN 0.489 nan 8.360 nan 0.000 0.533 193 R N 0.277 120.859 120.500 0.138 0.000 2.359 193 R HA 0.256 4.596 4.340 -0.000 0.000 0.231 193 R C -0.379 176.105 176.300 0.306 0.000 0.913 193 R CA -0.210 55.996 56.100 0.177 0.000 1.075 193 R CB 0.331 30.663 30.300 0.054 0.000 1.087 193 R HN 0.100 nan 8.270 nan 0.000 0.515 194 L N 0.099 121.469 121.223 0.244 0.000 2.381 194 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 194 L C -1.107 175.736 176.870 -0.045 0.000 0.988 194 L CA -0.587 54.322 54.840 0.114 0.000 0.824 194 L CB 1.703 43.801 42.059 0.064 0.000 1.263 194 L HN 0.003 nan 8.230 nan 0.000 0.410 195 A N 3.587 126.206 122.820 -0.334 0.000 2.524 195 A HA 1.065 5.385 4.320 -0.000 0.000 0.286 195 A C -1.381 175.977 177.584 -0.377 0.000 1.203 195 A CA -0.125 51.598 52.037 -0.524 0.000 0.736 195 A CB 1.598 19.875 19.000 -1.204 0.000 1.322 195 A HN 1.355 nan 8.150 nan 0.000 0.424 196 A N -0.564 121.939 122.820 -0.527 0.000 2.606 196 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 196 A C -0.317 176.867 177.584 -0.666 0.000 1.082 196 A CA 0.152 51.943 52.037 -0.410 0.000 0.685 196 A CB 1.044 19.914 19.000 -0.216 0.000 1.284 196 A HN 1.946 nan 8.150 nan 0.000 0.408 197 T N -0.881 113.436 114.554 -0.395 0.000 2.918 197 T HA 0.821 5.171 4.350 -0.000 0.000 0.286 197 T C -0.414 174.260 174.700 -0.043 0.000 1.026 197 T CA -0.528 61.419 62.100 -0.255 0.000 1.031 197 T CB 1.042 69.887 68.868 -0.038 0.000 1.046 197 T HN 0.551 nan 8.240 nan 0.000 0.479 198 I N 1.989 122.650 120.570 0.151 0.000 2.582 198 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 198 I C 0.662 177.055 176.117 0.460 0.000 1.066 198 I CA -1.016 60.445 61.300 0.268 0.000 1.053 198 I CB 2.673 40.858 38.000 0.308 0.000 1.241 198 I HN 0.968 nan 8.210 nan 0.000 0.421 199 T N 2.131 116.901 114.554 0.359 0.000 2.849 199 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 199 T C -1.725 173.054 174.700 0.132 0.000 1.004 199 T CA -1.510 60.758 62.100 0.281 0.000 1.021 199 T CB 1.401 70.365 68.868 0.160 0.000 1.013 199 T HN 0.375 nan 8.240 nan 0.000 0.527 200 P HA -0.159 nan 4.420 nan 0.000 0.217 200 P C 1.751 178.919 177.300 -0.219 0.000 1.151 200 P CA 1.155 63.962 63.100 -0.489 0.000 0.828 200 P CB -0.009 31.289 31.700 -0.670 0.000 0.788 201 Q N 0.471 120.092 119.800 -0.298 0.000 2.124 201 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 201 Q C 1.650 177.599 176.000 -0.085 0.000 0.977 201 Q CA 1.800 57.538 55.803 -0.108 0.000 0.850 201 Q CB -1.762 26.838 28.738 -0.229 0.000 0.901 201 Q HN 0.415 nan 8.270 nan 0.000 0.429 202 H N 0.244 119.331 119.070 0.027 0.000 2.546 202 H HA 0.162 4.718 4.556 -0.000 0.000 0.277 202 H C 1.856 177.203 175.328 0.032 0.000 1.004 202 H CA 0.808 56.886 56.048 0.051 0.000 1.231 202 H CB 0.222 30.000 29.762 0.026 0.000 1.382 202 H HN 0.133 nan 8.280 nan 0.000 0.580 203 L N -0.788 120.480 121.223 0.074 0.000 2.249 203 L HA 0.014 4.353 4.340 -0.000 0.000 0.207 203 L C 1.816 178.629 176.870 -0.096 0.000 1.090 203 L CA 0.646 55.487 54.840 0.002 0.000 0.802 203 L CB -0.037 42.024 42.059 0.003 0.000 0.947 203 L HN 0.315 nan 8.230 nan 0.000 0.453 204 M N -1.463 117.999 119.600 -0.229 0.000 2.388 204 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 204 M C -0.038 175.849 176.300 -0.689 0.000 1.088 204 M CA 1.201 56.165 55.300 -0.561 0.000 1.134 204 M CB 0.364 32.391 32.600 -0.954 0.000 1.384 204 M HN -0.026 nan 8.290 nan 0.000 0.447 205 F N -0.318 119.594 119.950 -0.063 0.000 2.650 205 F HA 0.366 4.893 4.527 0.000 0.000 0.320 205 F C -0.171 175.746 175.800 0.195 0.000 1.091 205 F CA -1.353 56.589 58.000 -0.098 0.000 0.962 205 F CB 1.496 40.427 39.000 -0.115 0.000 1.363 205 F HN 0.026 nan 8.300 nan 0.000 0.482 206 N N -1.062 118.056 118.700 0.696 0.000 3.102 206 N HA 0.354 5.094 4.740 -0.000 0.000 0.299 206 N C 0.173 175.880 175.510 0.328 0.000 1.482 206 N CA -1.084 52.206 53.050 0.400 0.000 0.785 206 N CB 0.862 39.512 38.487 0.272 0.000 1.680 206 N HN 0.563 nan 8.380 nan 0.000 0.594 207 R N -0.637 119.996 120.500 0.221 0.000 2.152 207 R HA -0.050 4.289 4.340 -0.000 0.000 0.232 207 R C 0.305 176.659 176.300 0.090 0.000 1.117 207 R CA 1.291 57.503 56.100 0.186 0.000 0.981 207 R CB -0.776 29.637 30.300 0.188 0.000 0.870 207 R HN 0.434 nan 8.270 nan 0.000 0.451 208 N N 1.098 119.800 118.700 0.003 0.000 2.149 208 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 208 N C 1.299 176.735 175.510 -0.124 0.000 1.019 208 N CA 1.483 54.474 53.050 -0.100 0.000 0.857 208 N CB -0.373 37.998 38.487 -0.192 0.000 0.997 208 N HN 0.537 nan 8.380 nan 0.000 0.426 209 H N -0.839 118.245 119.070 0.023 0.000 2.457 209 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 209 H C 1.907 177.164 175.328 -0.118 0.000 1.064 209 H CA 1.079 57.085 56.048 -0.070 0.000 1.330 209 H CB 0.030 29.699 29.762 -0.154 0.000 1.395 209 H HN 0.185 nan 8.280 nan 0.000 0.541 210 M N -0.201 119.433 119.600 0.057 0.000 2.506 210 M HA 0.033 4.512 4.480 -0.000 0.000 0.260 210 M C 0.549 176.866 176.300 0.029 0.000 1.104 210 M CA 1.276 56.598 55.300 0.038 0.000 1.112 210 M CB 0.517 33.177 32.600 0.101 0.000 1.401 210 M HN 0.261 nan 8.290 nan 0.000 0.473 211 L N -1.350 119.886 121.223 0.022 0.000 2.902 211 L HA 0.273 4.613 4.340 -0.000 0.000 0.254 211 L C -0.048 176.817 176.870 -0.008 0.000 1.115 211 L CA -0.417 54.431 54.840 0.014 0.000 0.947 211 L CB 1.262 43.342 42.059 0.035 0.000 1.369 211 L HN -0.173 nan 8.230 nan 0.000 0.538 212 V N 1.323 121.223 119.914 -0.024 0.000 2.432 212 V HA 0.468 4.587 4.120 -0.000 0.000 0.271 212 V C 1.193 177.273 176.094 -0.024 0.000 1.046 212 V CA 0.590 62.871 62.300 -0.031 0.000 0.945 212 V CB 0.620 32.411 31.823 -0.053 0.000 0.992 212 V HN 0.549 nan 8.190 nan 0.000 0.471 213 G N 3.565 112.354 108.800 -0.018 0.000 2.159 213 G HA2 0.101 4.061 3.960 -0.000 0.000 0.256 213 G HA3 0.101 4.061 3.960 -0.000 0.000 0.256 213 G C 0.543 175.436 174.900 -0.011 0.000 0.977 213 G CA -0.039 45.053 45.100 -0.013 0.000 0.652 213 G HN 2.019 nan 8.290 nan 0.000 0.531 214 G N -2.636 106.157 108.800 -0.013 0.000 2.352 214 G HA2 0.495 4.455 3.960 -0.000 0.000 0.305 214 G HA3 0.495 4.455 3.960 -0.000 0.000 0.305 214 G C -0.916 173.975 174.900 -0.015 0.000 1.537 214 G CA 0.251 45.343 45.100 -0.013 0.000 0.959 214 G HN 1.608 nan 8.290 nan 0.000 0.668 215 V N 0.948 120.849 119.914 -0.021 0.000 2.432 215 V HA 0.743 4.863 4.120 -0.000 0.000 0.275 215 V C 0.254 176.330 176.094 -0.031 0.000 1.043 215 V CA -0.678 61.606 62.300 -0.027 0.000 0.925 215 V CB 0.870 32.666 31.823 -0.046 0.000 0.985 215 V HN 0.660 nan 8.190 nan 0.000 0.466 216 R N 7.981 128.469 120.500 -0.021 0.000 2.332 216 R HA 0.351 4.691 4.340 -0.000 0.000 0.306 216 R C -1.882 174.407 176.300 -0.018 0.000 1.117 216 R CA -1.646 54.446 56.100 -0.013 0.000 1.108 216 R CB 1.266 31.558 30.300 -0.012 0.000 1.126 216 R HN 0.611 nan 8.270 nan 0.000 0.548 217 P HA -0.169 nan 4.420 nan 0.000 0.222 217 P C 0.467 177.690 177.300 -0.127 0.000 1.147 217 P CA 1.174 64.186 63.100 -0.146 0.000 0.790 217 P CB 0.261 31.791 31.700 -0.284 0.000 0.780 218 H N -0.722 118.390 119.070 0.070 0.000 2.547 218 H HA 0.156 4.712 4.556 -0.000 0.000 0.272 218 H C 1.792 177.193 175.328 0.121 0.000 0.989 218 H CA 0.647 56.754 56.048 0.099 0.000 1.214 218 H CB -0.089 29.721 29.762 0.080 0.000 1.389 218 H HN 0.232 nan 8.280 nan 0.000 0.577 219 L N 0.078 121.392 121.223 0.151 0.000 2.607 219 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 219 L C 0.199 177.134 176.870 0.108 0.000 1.123 219 L CA -0.224 54.680 54.840 0.107 0.000 0.890 219 L CB 0.016 42.068 42.059 -0.013 0.000 1.103 219 L HN 0.094 nan 8.230 nan 0.000 0.468 220 Y N 2.196 122.492 120.300 -0.005 0.000 2.436 220 Y HA 0.323 4.873 4.550 -0.000 0.000 0.343 220 Y C 0.207 176.100 175.900 -0.013 0.000 1.008 220 Y CA -1.404 56.684 58.100 -0.021 0.000 1.241 220 Y CB 0.235 38.662 38.460 -0.054 0.000 1.153 220 Y HN 0.205 nan 8.280 nan 0.000 0.521 221 C N 5.205 124.204 119.300 -0.502 0.000 3.332 221 C HA 0.808 5.268 4.460 -0.000 0.000 0.329 221 C C -1.410 173.318 174.990 -0.438 0.000 1.434 221 C CA -1.614 57.151 59.018 -0.422 0.000 1.314 221 C CB 1.050 28.678 27.740 -0.187 0.000 1.664 221 C HN 0.800 nan 8.230 nan 0.000 0.457 222 L N 1.341 122.398 121.223 -0.276 0.000 2.365 222 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 222 L C -2.426 174.276 176.870 -0.280 0.000 1.000 222 L CA -1.743 52.978 54.840 -0.197 0.000 0.819 222 L CB 2.327 44.330 42.059 -0.093 0.000 1.284 222 L HN 0.490 nan 8.230 nan 0.000 0.418 223 P HA 0.135 nan 4.420 nan 0.000 0.271 223 P C -0.263 176.979 177.300 -0.097 0.000 1.218 223 P CA -0.250 62.711 63.100 -0.233 0.000 0.780 223 P CB 0.778 32.291 31.700 -0.311 0.000 0.901 224 I N 2.373 122.876 120.570 -0.112 0.000 2.752 224 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 224 I C 0.226 176.426 176.117 0.137 0.000 1.188 224 I CA -0.224 61.042 61.300 -0.057 0.000 1.427 224 I CB 0.261 38.111 38.000 -0.249 0.000 1.365 224 I HN 0.170 nan 8.210 nan 0.000 0.585 225 L N 7.892 129.252 121.223 0.228 0.000 2.559 225 L HA -0.014 4.326 4.340 -0.000 0.000 0.282 225 L C 0.385 177.486 176.870 0.385 0.000 1.232 225 L CA 0.414 55.444 54.840 0.318 0.000 0.885 225 L CB -0.195 42.018 42.059 0.256 0.000 1.131 225 L HN 0.573 nan 8.230 nan 0.000 0.498 226 K N 3.095 123.692 120.400 0.329 0.000 2.416 226 K HA 0.411 4.730 4.320 -0.000 0.000 0.244 226 K C -0.187 176.564 176.600 0.250 0.000 1.044 226 K CA -1.000 55.473 56.287 0.310 0.000 0.972 226 K CB 0.557 33.147 32.500 0.150 0.000 1.286 226 K HN 0.439 nan 8.250 nan 0.000 0.500 227 R N 1.407 122.046 120.500 0.233 0.000 2.811 227 R HA -0.080 4.260 4.340 -0.000 0.000 0.265 227 R C 1.294 177.675 176.300 0.135 0.000 1.026 227 R CA 0.340 56.522 56.100 0.138 0.000 1.142 227 R CB 0.230 30.595 30.300 0.108 0.000 1.027 227 R HN 0.689 nan 8.270 nan 0.000 0.465 228 N N 3.489 122.225 118.700 0.060 0.000 2.137 228 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 228 N C 1.734 177.249 175.510 0.008 0.000 1.017 228 N CA 1.816 54.899 53.050 0.055 0.000 0.859 228 N CB -0.209 38.296 38.487 0.030 0.000 1.002 228 N HN 0.721 nan 8.380 nan 0.000 0.428 229 I N -1.531 118.992 120.570 -0.080 0.000 2.361 229 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 229 I C 1.784 177.784 176.117 -0.196 0.000 1.133 229 I CA 1.296 62.496 61.300 -0.167 0.000 1.413 229 I CB -0.762 37.087 38.000 -0.252 0.000 1.073 229 I HN 0.122 nan 8.210 nan 0.000 0.424 230 H N 1.115 120.198 119.070 0.022 0.000 2.326 230 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 230 H C 2.229 177.572 175.328 0.024 0.000 1.081 230 H CA 1.937 57.998 56.048 0.020 0.000 1.334 230 H CB -0.433 29.352 29.762 0.039 0.000 1.385 230 H HN 0.553 nan 8.280 nan 0.000 0.504 231 Q N 0.631 120.528 119.800 0.163 0.000 2.077 231 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 231 Q C 2.067 178.096 176.000 0.049 0.000 0.989 231 Q CA 1.521 57.394 55.803 0.117 0.000 0.853 231 Q CB 0.231 29.050 28.738 0.134 0.000 0.907 231 Q HN 0.385 nan 8.270 nan 0.000 0.418 232 Q N -0.335 119.479 119.800 0.023 0.000 2.124 232 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 232 Q C 1.992 177.977 176.000 -0.026 0.000 0.977 232 Q CA 1.367 57.164 55.803 -0.010 0.000 0.850 232 Q CB -0.493 28.233 28.738 -0.020 0.000 0.901 232 Q HN 0.491 nan 8.270 nan 0.000 0.429 233 A N 0.980 123.788 122.820 -0.021 0.000 1.908 233 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 233 A C 2.261 179.824 177.584 -0.035 0.000 1.181 233 A CA 1.235 53.256 52.037 -0.028 0.000 0.627 233 A CB -0.735 18.259 19.000 -0.010 0.000 0.818 233 A HN 0.327 nan 8.150 nan 0.000 0.445 234 L N -1.313 119.901 121.223 -0.015 0.000 2.093 234 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 234 L C 2.843 179.673 176.870 -0.066 0.000 1.085 234 L CA 1.398 56.222 54.840 -0.027 0.000 0.755 234 L CB -0.461 41.605 42.059 0.010 0.000 0.904 234 L HN 0.338 nan 8.230 nan 0.000 0.435 235 R N -0.276 120.179 120.500 -0.075 0.000 2.075 235 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 235 R C 2.236 178.444 176.300 -0.154 0.000 1.126 235 R CA 0.960 56.978 56.100 -0.137 0.000 0.963 235 R CB -0.200 30.037 30.300 -0.106 0.000 0.858 235 R HN 0.314 nan 8.270 nan 0.000 0.435 236 E N 0.837 120.978 120.200 -0.099 0.000 2.106 236 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 236 E C 2.008 178.557 176.600 -0.085 0.000 0.984 236 E CA 0.766 57.117 56.400 -0.083 0.000 0.806 236 E CB -0.153 29.511 29.700 -0.059 0.000 0.750 236 E HN 0.145 nan 8.360 nan 0.000 0.458 237 L N 1.181 122.351 121.223 -0.088 0.000 2.017 237 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 237 L C 2.533 179.388 176.870 -0.024 0.000 1.073 237 L CA 1.571 56.367 54.840 -0.074 0.000 0.745 237 L CB -0.675 41.333 42.059 -0.085 0.000 0.894 237 L HN 0.073 nan 8.230 nan 0.000 0.432 238 V N -2.406 117.448 119.914 -0.099 0.000 2.427 238 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 238 V C 2.444 178.431 176.094 -0.179 0.000 1.051 238 V CA 1.384 63.595 62.300 -0.148 0.000 1.048 238 V CB -1.823 29.713 31.823 -0.477 0.000 0.666 238 V HN 0.409 nan 8.190 nan 0.000 0.456 239 A N 1.492 124.156 122.820 -0.260 0.000 2.067 239 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 239 A C 2.484 180.097 177.584 0.047 0.000 1.158 239 A CA 1.927 53.898 52.037 -0.110 0.000 0.661 239 A CB -0.865 18.058 19.000 -0.129 0.000 0.801 239 A HN 0.971 nan 8.150 nan 0.000 0.452 240 S N -1.736 113.952 115.700 -0.021 0.000 2.481 240 S HA 0.292 4.762 4.470 -0.000 0.000 0.231 240 S C 1.569 176.036 174.600 -0.223 0.000 0.996 240 S CA 1.193 59.374 58.200 -0.031 0.000 0.942 240 S CB -0.483 62.717 63.200 -0.000 0.000 0.768 240 S HN 1.885 nan 8.310 nan 0.000 0.520 241 G N 0.594 109.163 108.800 -0.386 0.000 2.159 241 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 241 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 241 G C -0.100 174.720 174.900 -0.132 0.000 0.977 241 G CA -0.014 44.680 45.100 -0.676 0.000 0.652 241 G HN 0.690 nan 8.290 nan 0.000 0.531 242 F N 2.496 122.378 119.950 -0.113 0.000 2.623 242 F HA 0.306 4.833 4.527 0.000 0.000 0.383 242 F C 1.222 177.034 175.800 0.021 0.000 1.077 242 F CA 0.141 58.120 58.000 -0.035 0.000 1.268 242 F CB 0.629 39.614 39.000 -0.024 0.000 1.053 242 F HN 0.200 nan 8.300 nan 0.000 0.571 243 N N 4.789 123.090 118.700 -0.665 0.000 2.268 243 N HA 0.041 4.781 4.740 -0.000 0.000 0.204 243 N C 0.231 175.483 175.510 -0.431 0.000 1.124 243 N CA 0.195 53.015 53.050 -0.384 0.000 0.838 243 N CB -0.140 38.223 38.487 -0.207 0.000 0.994 243 N HN 0.721 nan 8.380 nan 0.000 0.489 244 R N 0.454 120.427 120.500 -0.877 0.000 2.652 244 R HA 0.225 4.565 4.340 -0.000 0.000 0.372 244 R C -0.448 175.743 176.300 -0.182 0.000 1.104 244 R CA -0.239 55.628 56.100 -0.388 0.000 1.072 244 R CB 0.841 30.939 30.300 -0.335 0.000 1.367 244 R HN 0.175 nan 8.270 nan 0.000 0.577 245 V N -1.402 118.486 119.914 -0.043 0.000 2.555 245 V HA 0.802 4.922 4.120 -0.000 0.000 0.302 245 V C -0.613 175.474 176.094 -0.013 0.000 1.038 245 V CA -1.040 61.226 62.300 -0.056 0.000 0.887 245 V CB 1.141 33.120 31.823 0.261 0.000 0.991 245 V HN 0.165 nan 8.190 nan 0.000 0.434 246 F N 1.556 121.369 119.950 -0.228 0.000 2.711 246 F HA 0.684 5.211 4.527 0.000 0.000 0.313 246 F C -0.802 174.430 175.800 -0.947 0.000 1.141 246 F CA -1.545 56.016 58.000 -0.733 0.000 0.941 246 F CB 1.680 40.389 39.000 -0.484 0.000 1.349 246 F HN 0.673 nan 8.300 nan 0.000 0.464 247 L N 1.829 122.458 121.223 -0.989 0.000 2.534 247 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 247 L C -0.019 176.915 176.870 0.106 0.000 1.178 247 L CA 0.442 54.929 54.840 -0.588 0.000 0.907 247 L CB 0.054 41.845 42.059 -0.446 0.000 1.164 247 L HN 0.969 nan 8.230 nan 0.000 0.482 248 G N 1.865 110.780 108.800 0.192 0.000 2.704 248 G HA2 0.305 4.265 3.960 -0.000 0.000 0.280 248 G HA3 0.305 4.265 3.960 -0.000 0.000 0.280 248 G C 0.514 175.565 174.900 0.252 0.000 1.499 248 G CA 0.246 45.502 45.100 0.261 0.000 1.146 248 G HN 0.713 nan 8.290 nan 0.000 0.558 249 T N -0.440 114.230 114.554 0.192 0.000 2.904 249 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 249 T C 1.202 175.938 174.700 0.060 0.000 1.059 249 T CA 1.199 63.389 62.100 0.150 0.000 1.137 249 T CB -0.157 68.747 68.868 0.059 0.000 0.879 249 T HN 0.612 nan 8.240 nan 0.000 0.467 250 D N 1.013 121.446 120.400 0.054 0.000 2.811 250 D HA -0.169 4.471 4.640 -0.000 0.000 0.231 250 D C -0.106 176.317 176.300 0.206 0.000 1.157 250 D CA 0.698 54.756 54.000 0.097 0.000 0.716 250 D CB -1.807 38.952 40.800 -0.069 0.000 1.077 250 D HN 0.573 nan 8.370 nan 0.000 0.428 251 S N -0.470 115.333 115.700 0.171 0.000 2.575 251 S HA 0.372 4.842 4.470 -0.000 0.000 0.295 251 S C 0.196 174.986 174.600 0.318 0.000 1.267 251 S CA 0.551 58.863 58.200 0.187 0.000 1.074 251 S CB 0.276 63.575 63.200 0.165 0.000 0.829 251 S HN 0.664 nan 8.310 nan 0.000 0.497 252 A N 7.190 130.158 122.820 0.247 0.000 3.156 252 A HA 0.509 4.829 4.320 -0.000 0.000 0.311 252 A C -2.867 174.723 177.584 0.010 0.000 1.129 252 A CA -1.195 50.905 52.037 0.106 0.000 0.809 252 A CB 0.921 19.934 19.000 0.022 0.000 1.257 252 A HN 0.634 nan 8.150 nan 0.000 0.491 253 P HA 0.399 nan 4.420 nan 0.000 0.279 253 P C -0.968 176.105 177.300 -0.379 0.000 1.239 253 P CA 0.375 63.386 63.100 -0.147 0.000 0.789 253 P CB 0.914 32.369 31.700 -0.410 0.000 0.933 254 H N 0.105 119.173 119.070 -0.003 0.000 2.851 254 H HA 0.419 4.975 4.556 -0.000 0.000 0.372 254 H C -0.083 175.248 175.328 0.005 0.000 1.158 254 H CA -0.786 55.264 56.048 0.002 0.000 1.159 254 H CB 2.341 32.121 29.762 0.030 0.000 1.757 254 H HN 0.509 nan 8.280 nan 0.000 0.546 255 A N 1.736 124.631 122.820 0.125 0.000 2.555 255 A HA -0.037 4.282 4.320 -0.000 0.000 0.233 255 A C 1.802 179.454 177.584 0.113 0.000 1.060 255 A CA 0.265 52.358 52.037 0.094 0.000 0.759 255 A CB 0.116 19.172 19.000 0.093 0.000 0.995 255 A HN 0.941 nan 8.150 nan 0.000 0.506 256 R N 0.540 121.085 120.500 0.074 0.000 2.119 256 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 256 R C 1.041 177.277 176.300 -0.106 0.000 1.146 256 R CA 2.561 58.658 56.100 -0.006 0.000 0.962 256 R CB -0.346 29.855 30.300 -0.164 0.000 0.863 256 R HN 0.949 nan 8.270 nan 0.000 0.442 257 H N -1.023 118.087 119.070 0.068 0.000 2.539 257 H HA 0.200 4.755 4.556 -0.000 0.000 0.267 257 H C 1.519 176.855 175.328 0.014 0.000 0.982 257 H CA 0.041 56.110 56.048 0.035 0.000 1.146 257 H CB 0.464 30.242 29.762 0.027 0.000 1.382 257 H HN 0.077 nan 8.280 nan 0.000 0.577 258 R N 0.190 120.748 120.500 0.096 0.000 2.210 258 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 258 R C 1.240 177.515 176.300 -0.042 0.000 1.010 258 R CA 0.434 56.553 56.100 0.032 0.000 1.008 258 R CB 0.359 30.691 30.300 0.054 0.000 0.923 258 R HN 0.229 nan 8.270 nan 0.000 0.469 259 K N 0.913 121.290 120.400 -0.038 0.000 2.128 259 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 259 K C 0.356 176.848 176.600 -0.179 0.000 1.050 259 K CA 0.738 56.946 56.287 -0.132 0.000 0.966 259 K CB 0.256 32.665 32.500 -0.153 0.000 0.759 259 K HN 0.223 nan 8.250 nan 0.000 0.454 260 E N 2.205 122.327 120.200 -0.129 0.000 2.026 260 E HA 0.111 4.461 4.350 -0.000 0.000 0.253 260 E C -0.401 176.190 176.600 -0.015 0.000 1.056 260 E CA -0.365 55.979 56.400 -0.093 0.000 0.927 260 E CB 0.523 30.174 29.700 -0.082 0.000 1.172 260 E HN 0.140 nan 8.360 nan 0.000 0.445 261 S N -0.435 115.241 115.700 -0.040 0.000 2.752 261 S HA 0.210 4.680 4.470 -0.000 0.000 0.284 261 S C 0.992 175.564 174.600 -0.047 0.000 1.189 261 S CA -0.342 57.847 58.200 -0.017 0.000 0.835 261 S CB 1.056 64.250 63.200 -0.010 0.000 1.192 261 S HN 0.243 nan 8.310 nan 0.000 0.506 262 S N -0.947 114.730 115.700 -0.038 0.000 2.442 262 S HA -0.003 4.467 4.470 -0.000 0.000 0.236 262 S C 0.821 175.377 174.600 -0.073 0.000 1.007 262 S CA 0.701 58.871 58.200 -0.051 0.000 0.965 262 S CB -0.887 62.291 63.200 -0.037 0.000 0.773 262 S HN 1.271 nan 8.310 nan 0.000 0.504 263 C N 2.274 121.527 119.300 -0.079 0.000 3.233 263 C HA 0.699 5.159 4.460 -0.000 0.000 0.299 263 C C 0.624 175.548 174.990 -0.111 0.000 1.060 263 C CA -0.680 58.277 59.018 -0.101 0.000 1.382 263 C CB -0.316 27.380 27.740 -0.074 0.000 1.828 263 C HN 0.584 nan 8.230 nan 0.000 0.530 264 G N 3.444 112.150 108.800 -0.157 0.000 2.403 264 G HA2 0.449 4.409 3.960 -0.000 0.000 0.259 264 G HA3 0.449 4.409 3.960 -0.000 0.000 0.259 264 G C 0.283 175.124 174.900 -0.098 0.000 1.244 264 G CA -0.063 44.949 45.100 -0.146 0.000 0.849 264 G HN 0.949 nan 8.290 nan 0.000 0.532 265 C N 1.200 120.403 119.300 -0.161 0.000 2.652 265 C HA 0.543 5.002 4.460 -0.000 0.000 0.412 265 C C 1.316 176.243 174.990 -0.105 0.000 1.294 265 C CA -0.424 58.435 59.018 -0.265 0.000 2.127 265 C CB 0.048 27.280 27.740 -0.846 0.000 2.691 265 C HN 0.906 nan 8.230 nan 0.000 0.615 266 A N 2.165 124.956 122.820 -0.049 0.000 2.401 266 A HA 0.683 5.003 4.320 -0.000 0.000 0.259 266 A C 0.497 178.074 177.584 -0.013 0.000 1.103 266 A CA 0.507 52.442 52.037 -0.169 0.000 0.789 266 A CB -0.232 18.546 19.000 -0.371 0.000 1.035 266 A HN 2.023 nan 8.150 nan 0.000 0.491 267 G N 0.062 108.870 108.800 0.014 0.000 2.312 267 G HA2 0.328 4.288 3.960 -0.000 0.000 0.322 267 G HA3 0.328 4.288 3.960 -0.000 0.000 0.322 267 G C -0.927 174.075 174.900 0.171 0.000 1.645 267 G CA -0.500 44.677 45.100 0.129 0.000 0.919 267 G HN 1.116 nan 8.290 nan 0.000 0.699 268 C N 2.011 121.372 119.300 0.101 0.000 2.303 268 C HA 0.591 5.051 4.460 -0.000 0.000 0.326 268 C C 0.352 175.443 174.990 0.168 0.000 1.285 268 C CA -0.558 58.532 59.018 0.120 0.000 1.675 268 C CB 0.461 28.149 27.740 -0.086 0.000 2.289 268 C HN 0.680 nan 8.230 nan 0.000 0.512 269 F N 5.644 125.644 119.950 0.084 0.000 2.567 269 F HA 0.265 4.792 4.527 -0.000 0.000 0.352 269 F C 0.993 176.823 175.800 0.049 0.000 1.229 269 F CA -0.868 57.156 58.000 0.041 0.000 1.228 269 F CB -0.189 38.823 39.000 0.020 0.000 1.568 269 F HN 0.721 nan 8.300 nan 0.000 0.634 270 N N 2.878 121.415 118.700 -0.272 0.000 2.205 270 N HA 0.108 4.848 4.740 -0.000 0.000 0.201 270 N C 1.513 176.844 175.510 -0.297 0.000 1.128 270 N CA 0.564 53.445 53.050 -0.281 0.000 0.867 270 N CB -0.424 37.775 38.487 -0.479 0.000 0.996 270 N HN 0.334 nan 8.380 nan 0.000 0.503 271 A N 1.780 124.344 122.820 -0.426 0.000 1.927 271 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 271 A C -0.110 177.405 177.584 -0.115 0.000 1.185 271 A CA 1.593 53.511 52.037 -0.197 0.000 0.639 271 A CB -1.636 17.328 19.000 -0.061 0.000 0.820 271 A HN 0.328 nan 8.150 nan 0.000 0.451 272 P HA -0.074 nan 4.420 nan 0.000 0.220 272 P C 1.150 178.470 177.300 0.033 0.000 1.148 272 P CA 1.995 65.041 63.100 -0.091 0.000 0.803 272 P CB -0.045 31.472 31.700 -0.305 0.000 0.782 273 T N -6.222 108.350 114.554 0.030 0.000 3.058 273 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 273 T C 1.575 176.375 174.700 0.167 0.000 0.974 273 T CA 0.314 62.482 62.100 0.114 0.000 0.893 273 T CB -0.339 68.600 68.868 0.119 0.000 1.138 273 T HN -0.077 nan 8.240 nan 0.000 0.529 274 A N 1.916 124.826 122.820 0.150 0.000 1.873 274 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 274 A C 2.140 179.881 177.584 0.261 0.000 1.186 274 A CA 1.340 53.440 52.037 0.106 0.000 0.616 274 A CB -0.864 18.203 19.000 0.111 0.000 0.823 274 A HN 0.409 nan 8.150 nan 0.000 0.442 275 L N 0.183 121.645 121.223 0.399 0.000 2.012 275 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 275 L C 2.447 179.555 176.870 0.396 0.000 1.073 275 L CA 2.371 57.499 54.840 0.479 0.000 0.748 275 L CB -1.049 41.181 42.059 0.284 0.000 0.891 275 L HN 0.326 nan 8.230 nan 0.000 0.431 276 G N -2.048 106.909 108.800 0.262 0.000 2.422 276 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 276 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 276 G C 1.571 176.579 174.900 0.180 0.000 1.146 276 G CA 0.874 46.105 45.100 0.219 0.000 0.769 276 G HN 0.483 nan 8.290 nan 0.000 0.547 277 S N -0.148 115.648 115.700 0.160 0.000 2.383 277 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 277 S C 2.000 176.663 174.600 0.105 0.000 1.026 277 S CA 0.782 59.036 58.200 0.090 0.000 0.981 277 S CB -0.428 62.822 63.200 0.083 0.000 0.818 277 S HN 0.544 nan 8.310 nan 0.000 0.472 278 Y N 1.807 122.244 120.300 0.228 0.000 2.181 278 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 278 Y C 2.736 178.758 175.900 0.204 0.000 1.146 278 Y CA 0.682 58.976 58.100 0.323 0.000 1.164 278 Y CB -0.483 38.299 38.460 0.537 0.000 0.982 278 Y HN 0.281 nan 8.280 nan 0.000 0.515 279 A N -0.070 122.763 122.820 0.021 0.000 1.883 279 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 279 A C 2.243 179.546 177.584 -0.468 0.000 1.186 279 A CA 2.445 53.969 52.037 -0.855 0.000 0.624 279 A CB -1.343 16.878 19.000 -1.298 0.000 0.822 279 A HN 0.414 nan 8.150 nan 0.000 0.444 280 T N -0.252 114.239 114.554 -0.105 0.000 2.665 280 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 280 T C 1.877 176.611 174.700 0.058 0.000 1.035 280 T CA 1.727 63.898 62.100 0.119 0.000 1.151 280 T CB -0.543 68.423 68.868 0.164 0.000 0.862 280 T HN 0.175 nan 8.240 nan 0.000 0.438 281 V N 0.606 120.551 119.914 0.053 0.000 2.261 281 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 281 V C 2.129 178.205 176.094 -0.031 0.000 1.047 281 V CA 1.680 63.978 62.300 -0.002 0.000 1.015 281 V CB -0.809 31.002 31.823 -0.021 0.000 0.642 281 V HN 0.387 nan 8.190 nan 0.000 0.446 282 F N 0.505 120.404 119.950 -0.086 0.000 2.161 282 F HA -0.181 4.346 4.527 0.000 0.000 0.300 282 F C 2.514 178.265 175.800 -0.083 0.000 1.089 282 F CA 2.061 60.011 58.000 -0.083 0.000 1.282 282 F CB -0.401 38.546 39.000 -0.089 0.000 1.010 282 F HN 0.213 nan 8.300 nan 0.000 0.485 283 E N 0.501 120.738 120.200 0.061 0.000 2.051 283 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 283 E C 2.024 178.666 176.600 0.070 0.000 0.991 283 E CA 1.577 58.023 56.400 0.076 0.000 0.799 283 E CB -0.154 29.651 29.700 0.175 0.000 0.748 283 E HN 0.475 nan 8.360 nan 0.000 0.449 284 E N -0.459 119.772 120.200 0.052 0.000 2.160 284 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 284 E C 1.589 178.191 176.600 0.003 0.000 0.991 284 E CA 1.001 57.416 56.400 0.025 0.000 0.810 284 E CB 0.028 29.732 29.700 0.006 0.000 0.742 284 E HN 0.343 nan 8.360 nan 0.000 0.466 285 M N 0.632 120.221 119.600 -0.018 0.000 2.568 285 M HA 0.044 4.524 4.480 -0.000 0.000 0.226 285 M C -0.158 176.150 176.300 0.014 0.000 1.148 285 M CA 0.233 55.515 55.300 -0.031 0.000 1.007 285 M CB -0.460 32.074 32.600 -0.109 0.000 1.651 285 M HN -0.005 nan 8.290 nan 0.000 0.488 286 N N 1.144 119.867 118.700 0.037 0.000 2.725 286 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 286 N C 0.124 175.676 175.510 0.071 0.000 1.031 286 N CA 0.935 54.015 53.050 0.050 0.000 0.720 286 N CB -1.244 37.266 38.487 0.038 0.000 0.930 286 N HN 0.543 nan 8.380 nan 0.000 0.543 287 A N -0.587 122.302 122.820 0.115 0.000 2.568 287 A HA 0.369 4.689 4.320 -0.000 0.000 0.287 287 A C 1.457 179.202 177.584 0.269 0.000 0.967 287 A CA -0.431 51.728 52.037 0.203 0.000 1.004 287 A CB 0.231 19.402 19.000 0.286 0.000 1.233 287 A HN 0.215 nan 8.150 nan 0.000 0.513 288 L N 0.207 121.507 121.223 0.128 0.000 2.265 288 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 288 L C 2.966 179.860 176.870 0.040 0.000 1.117 288 L CA 1.504 56.377 54.840 0.055 0.000 0.782 288 L CB -0.153 41.882 42.059 -0.040 0.000 0.914 288 L HN 0.764 nan 8.230 nan 0.000 0.441 289 Q N -0.497 119.274 119.800 -0.049 0.000 2.364 289 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 289 Q C 1.025 176.945 176.000 -0.132 0.000 0.977 289 Q CA 1.485 57.205 55.803 -0.140 0.000 0.885 289 Q CB -0.324 28.254 28.738 -0.267 0.000 0.941 289 Q HN 0.587 nan 8.270 nan 0.000 0.464 290 H N -1.147 118.027 119.070 0.174 0.000 2.586 290 H HA 0.121 4.676 4.556 -0.000 0.000 0.273 290 H C 1.078 176.428 175.328 0.036 0.000 0.997 290 H CA -0.187 55.974 56.048 0.189 0.000 1.177 290 H CB -0.067 29.896 29.762 0.336 0.000 1.471 290 H HN 0.224 nan 8.280 nan 0.000 0.538 291 F N 2.404 122.193 119.950 -0.267 0.000 2.113 291 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 291 F C 2.440 178.042 175.800 -0.330 0.000 1.103 291 F CA 1.654 59.194 58.000 -0.767 0.000 1.248 291 F CB 0.039 38.662 39.000 -0.630 0.000 0.999 291 F HN 0.115 nan 8.300 nan 0.000 0.475 292 E N 0.180 120.261 120.200 -0.198 0.000 2.058 292 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 292 E C 2.257 178.760 176.600 -0.162 0.000 0.997 292 E CA 1.244 57.510 56.400 -0.223 0.000 0.801 292 E CB -0.375 29.298 29.700 -0.046 0.000 0.746 292 E HN 0.441 nan 8.360 nan 0.000 0.450 293 A N 0.577 123.375 122.820 -0.037 0.000 1.902 293 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 293 A C 2.035 179.634 177.584 0.025 0.000 1.181 293 A CA 1.331 53.377 52.037 0.015 0.000 0.623 293 A CB -0.975 18.078 19.000 0.088 0.000 0.818 293 A HN 0.535 nan 8.150 nan 0.000 0.443 294 F N 0.618 120.501 119.950 -0.112 0.000 2.091 294 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 294 F C 2.391 178.119 175.800 -0.120 0.000 1.103 294 F CA 2.071 60.030 58.000 -0.069 0.000 1.228 294 F CB -0.558 38.398 39.000 -0.074 0.000 0.984 294 F HN 0.305 nan 8.300 nan 0.000 0.477 295 C N -0.787 118.374 119.300 -0.231 0.000 2.467 295 C HA 0.026 4.486 4.460 -0.000 0.000 0.279 295 C C 2.355 177.267 174.990 -0.130 0.000 1.347 295 C CA 1.349 60.197 59.018 -0.284 0.000 1.748 295 C CB -0.920 26.516 27.740 -0.507 0.000 1.977 295 C HN 0.568 nan 8.230 nan 0.000 0.501 296 S N -1.531 114.098 115.700 -0.118 0.000 2.817 296 S HA 0.196 4.666 4.470 -0.000 0.000 0.262 296 S C 0.921 175.493 174.600 -0.046 0.000 1.051 296 S CA 0.034 58.193 58.200 -0.068 0.000 1.185 296 S CB 0.628 63.755 63.200 -0.122 0.000 1.152 296 S HN 0.355 nan 8.310 nan 0.000 0.653 297 V N 1.308 121.184 119.914 -0.062 0.000 3.165 297 V HA 0.131 4.251 4.120 -0.000 0.000 0.231 297 V C 1.440 177.459 176.094 -0.125 0.000 1.365 297 V CA 0.282 62.542 62.300 -0.068 0.000 1.286 297 V CB -0.279 31.521 31.823 -0.038 0.000 1.081 297 V HN 0.235 nan 8.190 nan 0.000 0.477 298 N N 1.874 120.496 118.700 -0.131 0.000 2.188 298 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 298 N C 1.825 177.025 175.510 -0.516 0.000 1.018 298 N CA 1.718 54.675 53.050 -0.155 0.000 0.858 298 N CB -0.524 37.980 38.487 0.029 0.000 0.989 298 N HN 0.506 nan 8.380 nan 0.000 0.426 299 G N 1.928 110.136 108.800 -0.986 0.000 2.453 299 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 299 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 299 G C -0.742 173.366 174.900 -1.319 0.000 1.201 299 G CA 0.534 44.308 45.100 -2.210 0.000 0.784 299 G HN 0.314 nan 8.290 nan 0.000 0.545 300 P HA -0.166 nan 4.420 nan 0.000 0.216 300 P C 1.826 179.004 177.300 -0.204 0.000 1.154 300 P CA 1.743 64.703 63.100 -0.234 0.000 0.865 300 P CB -0.083 31.597 31.700 -0.034 0.000 0.789 301 Q N -1.625 118.053 119.800 -0.203 0.000 2.084 301 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 301 Q C 1.988 177.917 176.000 -0.118 0.000 0.978 301 Q CA 1.449 57.177 55.803 -0.125 0.000 0.844 301 Q CB -0.690 27.995 28.738 -0.089 0.000 0.898 301 Q HN 0.130 nan 8.270 nan 0.000 0.426 302 F N -0.399 119.365 119.950 -0.311 0.000 2.186 302 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 302 F C 1.186 176.820 175.800 -0.277 0.000 1.090 302 F CA 1.168 59.009 58.000 -0.265 0.000 1.307 302 F CB -0.076 38.779 39.000 -0.241 0.000 1.019 302 F HN 0.117 nan 8.300 nan 0.000 0.489 303 Y N 0.440 120.547 120.300 -0.323 0.000 2.583 303 Y HA 0.205 4.755 4.550 -0.000 0.000 0.293 303 Y C 1.850 177.643 175.900 -0.178 0.000 1.157 303 Y CA 0.553 58.503 58.100 -0.249 0.000 1.315 303 Y CB -0.480 37.836 38.460 -0.240 0.000 1.021 303 Y HN 0.174 nan 8.280 nan 0.000 0.536 304 G N 0.840 109.595 108.800 -0.075 0.000 2.221 304 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.265 304 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.265 304 G C -0.279 174.617 174.900 -0.007 0.000 1.041 304 G CA 0.197 45.264 45.100 -0.056 0.000 0.807 304 G HN 0.286 nan 8.290 nan 0.000 0.502 305 L N -0.313 120.917 121.223 0.012 0.000 2.330 305 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 305 L C -1.852 175.020 176.870 0.003 0.000 1.013 305 L CA -2.640 52.217 54.840 0.028 0.000 0.816 305 L CB 1.789 43.904 42.059 0.093 0.000 1.287 305 L HN -0.123 nan 8.230 nan 0.000 0.435 306 P HA 0.067 nan 4.420 nan 0.000 0.269 306 P C -0.721 176.569 177.300 -0.016 0.000 1.215 306 P CA -0.397 62.692 63.100 -0.018 0.000 0.780 306 P CB 0.541 32.225 31.700 -0.026 0.000 0.898 307 V N -0.318 119.577 119.914 -0.031 0.000 2.881 307 V HA 0.269 4.389 4.120 -0.000 0.000 0.303 307 V C 0.418 176.465 176.094 -0.078 0.000 1.070 307 V CA -0.759 61.514 62.300 -0.045 0.000 1.074 307 V CB 0.101 31.892 31.823 -0.055 0.000 1.012 307 V HN 0.347 nan 8.190 nan 0.000 0.482 308 N N 2.848 121.482 118.700 -0.110 0.000 2.441 308 N HA 0.076 4.816 4.740 -0.000 0.000 0.251 308 N C 0.222 175.596 175.510 -0.227 0.000 1.242 308 N CA 0.539 53.496 53.050 -0.156 0.000 0.898 308 N CB 0.804 39.185 38.487 -0.177 0.000 1.100 308 N HN 1.017 nan 8.380 nan 0.000 0.443 309 D N -2.233 118.044 120.400 -0.205 0.000 2.424 309 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 309 D C 0.247 176.384 176.300 -0.272 0.000 1.150 309 D CA -0.296 53.581 54.000 -0.206 0.000 0.831 309 D CB -0.185 40.566 40.800 -0.081 0.000 0.981 309 D HN 0.440 nan 8.370 nan 0.000 0.500 310 T N -3.151 111.168 114.554 -0.392 0.000 2.927 310 T HA 0.726 5.076 4.350 -0.000 0.000 0.286 310 T C -0.557 173.721 174.700 -0.703 0.000 1.040 310 T CA -0.839 61.064 62.100 -0.329 0.000 1.010 310 T CB 1.389 70.187 68.868 -0.116 0.000 1.177 310 T HN -0.080 nan 8.240 nan 0.000 0.546 311 F N 0.055 119.989 119.950 -0.026 0.000 2.603 311 F HA 0.761 5.288 4.527 -0.000 0.000 0.317 311 F C -0.041 175.741 175.800 -0.030 0.000 1.066 311 F CA -1.320 56.663 58.000 -0.027 0.000 0.941 311 F CB 1.958 40.949 39.000 -0.015 0.000 1.291 311 F HN 0.834 nan 8.300 nan 0.000 0.472 312 I N -1.820 118.833 120.570 0.139 0.000 3.145 312 I HA 0.742 4.912 4.170 -0.000 0.000 0.313 312 I C -1.507 174.670 176.117 0.100 0.000 1.122 312 I CA -0.871 60.473 61.300 0.074 0.000 0.987 312 I CB 2.690 40.683 38.000 -0.012 0.000 1.236 312 I HN 0.511 nan 8.210 nan 0.000 0.453 313 E N 2.763 123.014 120.200 0.085 0.000 2.222 313 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 313 E C -1.511 175.165 176.600 0.126 0.000 0.884 313 E CA -0.898 55.565 56.400 0.106 0.000 0.764 313 E CB 2.534 32.290 29.700 0.093 0.000 1.169 313 E HN 0.334 nan 8.360 nan 0.000 0.413 314 L N 2.364 123.692 121.223 0.175 0.000 2.334 314 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 314 L C -0.310 176.789 176.870 0.382 0.000 1.036 314 L CA -0.912 54.087 54.840 0.265 0.000 0.807 314 L CB 1.400 43.598 42.059 0.232 0.000 1.231 314 L HN 0.342 nan 8.230 nan 0.000 0.438 315 V N 2.131 122.265 119.914 0.367 0.000 2.656 315 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 315 V C 0.300 176.390 176.094 -0.008 0.000 1.051 315 V CA -0.906 61.509 62.300 0.192 0.000 0.893 315 V CB 2.185 34.052 31.823 0.074 0.000 0.999 315 V HN 0.669 nan 8.190 nan 0.000 0.426 316 R N 2.849 123.067 120.500 -0.471 0.000 3.701 316 R HA 0.315 4.655 4.340 -0.000 0.000 0.210 316 R C -0.391 175.642 176.300 -0.445 0.000 1.598 316 R CA 0.086 55.611 56.100 -0.958 0.000 1.427 316 R CB 0.040 29.482 30.300 -1.430 0.000 1.339 316 R HN 0.795 nan 8.270 nan 0.000 0.720 317 E N 1.588 121.633 120.200 -0.258 0.000 2.241 317 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 317 E C -1.130 175.405 176.600 -0.108 0.000 0.882 317 E CA -0.688 55.621 56.400 -0.152 0.000 0.769 317 E CB 2.162 31.811 29.700 -0.086 0.000 1.185 317 E HN 0.379 nan 8.360 nan 0.000 0.415 318 E N 2.552 122.692 120.200 -0.101 0.000 2.415 318 E HA -0.018 4.332 4.350 -0.000 0.000 0.260 318 E C -0.438 176.142 176.600 -0.033 0.000 1.016 318 E CA 0.601 56.961 56.400 -0.066 0.000 0.924 318 E CB 0.659 30.322 29.700 -0.062 0.000 0.961 318 E HN 0.263 nan 8.360 nan 0.000 0.459 319 Q N 2.030 121.822 119.800 -0.014 0.000 2.387 319 Q HA 0.249 4.589 4.340 -0.000 0.000 0.273 319 Q C -0.654 175.347 176.000 0.002 0.000 1.089 319 Q CA -0.954 54.850 55.803 0.002 0.000 0.824 319 Q CB 2.024 30.775 28.738 0.021 0.000 1.367 319 Q HN 0.397 nan 8.270 nan 0.000 0.443 320 Q N 1.155 120.958 119.800 0.004 0.000 2.261 320 Q HA 0.296 4.636 4.340 -0.000 0.000 0.252 320 Q C -0.633 175.372 176.000 0.009 0.000 0.915 320 Q CA -0.290 55.513 55.803 0.001 0.000 0.915 320 Q CB 1.747 30.485 28.738 0.000 0.000 1.204 320 Q HN 0.396 nan 8.270 nan 0.000 0.421 321 V N 1.855 121.767 119.914 -0.003 0.000 2.614 321 V HA 0.202 4.322 4.120 -0.000 0.000 0.291 321 V C 0.488 176.584 176.094 0.003 0.000 1.049 321 V CA -0.541 61.759 62.300 -0.000 0.000 1.038 321 V CB 1.043 32.848 31.823 -0.029 0.000 0.980 321 V HN 0.879 nan 8.190 nan 0.000 0.481 322 A N 3.857 126.690 122.820 0.023 0.000 2.531 322 A HA 0.145 4.465 4.320 -0.000 0.000 0.236 322 A C 1.281 178.870 177.584 0.007 0.000 1.062 322 A CA -0.129 51.926 52.037 0.029 0.000 0.760 322 A CB 0.068 19.105 19.000 0.061 0.000 0.995 322 A HN 0.912 nan 8.150 nan 0.000 0.501 323 E N 0.440 120.642 120.200 0.004 0.000 2.106 323 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 323 E C 0.829 177.418 176.600 -0.017 0.000 0.984 323 E CA 1.563 57.954 56.400 -0.014 0.000 0.806 323 E CB -0.102 29.593 29.700 -0.007 0.000 0.750 323 E HN 0.839 nan 8.360 nan 0.000 0.458 324 S N -1.108 114.598 115.700 0.010 0.000 2.656 324 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 324 S C -0.668 173.965 174.600 0.055 0.000 1.168 324 S CA -0.964 57.248 58.200 0.020 0.000 0.817 324 S CB 1.468 64.676 63.200 0.014 0.000 1.146 324 S HN 0.007 nan 8.310 nan 0.000 0.475 325 I N 1.061 121.670 120.570 0.065 0.000 2.545 325 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 325 I C 0.272 176.434 176.117 0.075 0.000 1.040 325 I CA -1.075 60.284 61.300 0.099 0.000 1.068 325 I CB 1.979 40.057 38.000 0.130 0.000 1.251 325 I HN 0.972 nan 8.210 nan 0.000 0.424 326 A N 7.150 130.021 122.820 0.085 0.000 2.477 326 A HA 0.645 4.965 4.320 -0.000 0.000 0.246 326 A C -0.461 177.157 177.584 0.057 0.000 1.078 326 A CA 0.189 52.265 52.037 0.065 0.000 0.770 326 A CB 0.212 19.250 19.000 0.064 0.000 1.011 326 A HN 0.670 nan 8.150 nan 0.000 0.494 327 L N 1.194 122.442 121.223 0.043 0.000 2.286 327 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 327 L C 1.474 178.365 176.870 0.034 0.000 1.012 327 L CA -0.774 54.085 54.840 0.031 0.000 0.818 327 L CB 1.705 43.775 42.059 0.019 0.000 1.337 327 L HN 0.812 nan 8.230 nan 0.000 0.438 328 T N -1.014 113.557 114.554 0.028 0.000 2.788 328 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 328 T C -0.392 174.324 174.700 0.027 0.000 1.044 328 T CA 1.249 63.365 62.100 0.026 0.000 1.139 328 T CB -0.236 68.645 68.868 0.022 0.000 0.867 328 T HN 0.507 nan 8.240 nan 0.000 0.454 329 D N 0.871 121.289 120.400 0.029 0.000 2.593 329 D HA 0.539 5.178 4.640 -0.000 0.000 0.251 329 D C -0.464 175.867 176.300 0.051 0.000 1.140 329 D CA -0.437 53.583 54.000 0.034 0.000 0.855 329 D CB 1.126 41.943 40.800 0.028 0.000 1.267 329 D HN -0.045 nan 8.370 nan 0.000 0.532 330 D N 0.154 120.594 120.400 0.066 0.000 4.259 330 D HA -0.152 4.487 4.640 -0.000 0.000 0.290 330 D C -0.754 175.602 176.300 0.093 0.000 2.199 330 D CA 0.930 54.999 54.000 0.115 0.000 1.194 330 D CB -0.431 40.460 40.800 0.152 0.000 1.003 330 D HN 0.429 nan 8.370 nan 0.000 1.204 331 T N -1.697 112.916 114.554 0.099 0.000 2.910 331 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 331 T C -0.547 174.172 174.700 0.032 0.000 1.050 331 T CA -0.897 61.237 62.100 0.056 0.000 1.011 331 T CB 1.642 70.540 68.868 0.050 0.000 1.195 331 T HN 0.503 nan 8.240 nan 0.000 0.540 332 L N 1.714 122.944 121.223 0.011 0.000 2.325 332 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 332 L C -0.934 175.951 176.870 0.025 0.000 1.004 332 L CA -0.858 53.975 54.840 -0.011 0.000 0.823 332 L CB 1.542 43.530 42.059 -0.119 0.000 1.236 332 L HN 0.672 nan 8.230 nan 0.000 0.415 333 V N 7.838 127.762 119.914 0.015 0.000 2.385 333 V HA 0.418 4.538 4.120 -0.000 0.000 0.269 333 V C -1.841 174.277 176.094 0.040 0.000 1.043 333 V CA -1.245 61.008 62.300 -0.079 0.000 0.906 333 V CB 0.788 32.361 31.823 -0.417 0.000 0.995 333 V HN 0.708 nan 8.190 nan 0.000 0.467 334 P HA 0.139 nan 4.420 nan 0.000 0.274 334 P C -0.401 176.939 177.300 0.067 0.000 1.237 334 P CA -0.557 62.606 63.100 0.105 0.000 0.793 334 P CB 0.674 32.367 31.700 -0.012 0.000 0.977 335 F N 3.575 123.485 119.950 -0.065 0.000 2.602 335 F HA 0.048 4.575 4.527 -0.000 0.000 0.385 335 F C 1.177 176.962 175.800 -0.025 0.000 1.063 335 F CA 0.331 58.315 58.000 -0.026 0.000 1.233 335 F CB -0.540 38.435 39.000 -0.042 0.000 1.067 335 F HN 0.284 nan 8.300 nan 0.000 0.564 336 L N 3.899 124.865 121.223 -0.427 0.000 4.351 336 L HA -0.237 4.103 4.340 -0.000 0.000 0.410 336 L C 0.638 177.404 176.870 -0.174 0.000 1.150 336 L CA 0.081 54.697 54.840 -0.372 0.000 0.961 336 L CB -2.411 39.383 42.059 -0.442 0.000 2.130 336 L HN 0.877 nan 8.230 nan 0.000 0.787 337 A N 0.514 123.256 122.820 -0.130 0.000 2.565 337 A HA 0.386 4.705 4.320 -0.000 0.000 0.237 337 A C 1.699 179.238 177.584 -0.074 0.000 1.053 337 A CA 1.266 53.248 52.037 -0.091 0.000 0.755 337 A CB 0.108 19.041 19.000 -0.112 0.000 0.980 337 A HN 1.603 nan 8.150 nan 0.000 0.506 338 G N 1.361 110.133 108.800 -0.048 0.000 2.196 338 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 338 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 338 G C 0.182 175.061 174.900 -0.035 0.000 0.975 338 G CA 0.973 46.053 45.100 -0.034 0.000 0.648 338 G HN 1.053 nan 8.290 nan 0.000 0.538 339 E N 0.126 120.296 120.200 -0.049 0.000 2.280 339 E HA 0.611 4.961 4.350 -0.000 0.000 0.264 339 E C 0.330 176.909 176.600 -0.036 0.000 1.064 339 E CA -0.189 56.183 56.400 -0.048 0.000 0.900 339 E CB 0.729 30.384 29.700 -0.076 0.000 1.123 339 E HN 0.132 nan 8.360 nan 0.000 0.418 340 T N 1.289 115.826 114.554 -0.029 0.000 2.882 340 T HA 0.425 4.774 4.350 -0.000 0.000 0.287 340 T C -0.574 174.112 174.700 -0.023 0.000 0.992 340 T CA -0.740 61.346 62.100 -0.023 0.000 1.076 340 T CB 0.864 69.719 68.868 -0.022 0.000 0.961 340 T HN 0.334 nan 8.240 nan 0.000 0.490 341 V N 1.357 121.264 119.914 -0.011 0.000 2.864 341 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 341 V C 0.959 177.060 176.094 0.012 0.000 1.073 341 V CA -1.148 61.158 62.300 0.010 0.000 0.956 341 V CB 2.102 33.944 31.823 0.033 0.000 1.023 341 V HN 0.836 nan 8.190 nan 0.000 0.435 342 R N 0.987 121.510 120.500 0.038 0.000 2.189 342 R HA 0.228 4.568 4.340 -0.000 0.000 0.203 342 R C -0.599 175.588 176.300 -0.188 0.000 1.012 342 R CA 0.371 56.427 56.100 -0.074 0.000 1.015 342 R CB 0.330 30.605 30.300 -0.042 0.000 0.938 342 R HN 0.746 nan 8.270 nan 0.000 0.472 343 W N 0.214 121.509 121.300 -0.008 0.000 2.819 343 W HA 0.372 5.032 4.660 -0.001 0.000 0.337 343 W C -0.630 175.902 176.519 0.021 0.000 1.077 343 W CA -0.479 56.866 57.345 0.000 0.000 1.226 343 W CB 1.987 31.441 29.460 -0.011 0.000 1.419 343 W HN -0.089 nan 8.180 nan 0.000 0.502 344 S N -0.021 115.844 115.700 0.275 0.000 2.627 344 S HA 0.750 5.220 4.470 -0.000 0.000 0.283 344 S C -1.205 173.501 174.600 0.176 0.000 1.127 344 S CA -1.038 57.274 58.200 0.186 0.000 0.863 344 S CB 1.275 64.542 63.200 0.111 0.000 1.121 344 S HN 0.205 nan 8.310 nan 0.000 0.479 345 V N 2.077 122.067 119.914 0.127 0.000 2.555 345 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 345 V C 0.727 176.866 176.094 0.076 0.000 1.044 345 V CA -0.281 62.076 62.300 0.095 0.000 1.026 345 V CB 0.884 32.735 31.823 0.048 0.000 0.981 345 V HN 0.936 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.445 120.400 0.075 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.323 56.287 0.060 0.000 0.838 346 K CB 0.000 32.541 32.500 0.068 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543