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 2eg8_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANXXXXXX XGVTSVDAIM 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 0.000 174.571 174.600 -0.048 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.068 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 Q N 2.275 122.029 119.800 -0.077 0.000 2.300 5 Q HA 0.344 4.684 4.340 -0.000 0.000 0.280 5 Q C -1.217 174.839 176.000 0.094 0.000 1.033 5 Q CA 0.576 56.384 55.803 0.008 0.000 0.903 5 Q CB 0.742 29.496 28.738 0.027 0.000 1.195 5 Q HN 0.345 nan 8.270 nan 0.000 0.386 6 V N 5.692 125.704 119.914 0.164 0.000 2.540 6 V HA 0.419 4.538 4.120 -0.000 0.000 0.302 6 V C -0.405 175.825 176.094 0.226 0.000 1.035 6 V CA -0.743 61.682 62.300 0.209 0.000 0.873 6 V CB 1.822 33.714 31.823 0.114 0.000 0.992 6 V HN 0.695 nan 8.190 nan 0.000 0.428 7 L N 4.705 126.077 121.223 0.248 0.000 2.342 7 L HA 0.566 4.906 4.340 -0.000 0.000 0.276 7 L C -0.228 176.707 176.870 0.109 0.000 0.997 7 L CA -0.539 54.375 54.840 0.123 0.000 0.838 7 L CB 1.323 43.350 42.059 -0.054 0.000 1.224 7 L HN 0.678 nan 8.230 nan 0.000 0.416 8 K N 6.452 126.905 120.400 0.088 0.000 2.211 8 K HA 0.589 4.909 4.320 -0.000 0.000 0.275 8 K C -0.833 175.833 176.600 0.111 0.000 1.024 8 K CA -0.480 55.861 56.287 0.091 0.000 0.887 8 K CB 0.991 33.517 32.500 0.045 0.000 1.084 8 K HN 0.646 nan 8.250 nan 0.000 0.463 9 I N -0.021 120.634 120.570 0.142 0.000 2.828 9 I HA 0.491 4.661 4.170 -0.000 0.000 0.302 9 I C -0.455 175.777 176.117 0.192 0.000 1.101 9 I CA -1.415 59.963 61.300 0.129 0.000 1.031 9 I CB 1.837 39.837 38.000 -0.000 0.000 1.231 9 I HN 0.556 nan 8.210 nan 0.000 0.427 10 R N 3.306 123.900 120.500 0.157 0.000 2.638 10 R HA 0.077 4.416 4.340 -0.000 0.000 0.268 10 R C 0.176 176.363 176.300 -0.189 0.000 1.006 10 R CA -0.181 55.836 56.100 -0.140 0.000 1.088 10 R CB 0.516 30.730 30.300 -0.144 0.000 0.950 10 R HN 0.815 nan 8.270 nan 0.000 0.419 11 R N 5.285 125.615 120.500 -0.284 0.000 2.504 11 R HA 0.023 4.362 4.340 -0.000 0.000 0.291 11 R C -1.973 174.232 176.300 -0.157 0.000 0.974 11 R CA -0.821 55.160 56.100 -0.199 0.000 1.077 11 R CB 0.441 30.624 30.300 -0.195 0.000 0.926 11 R HN 0.490 nan 8.270 nan 0.000 0.407 12 P HA 0.194 nan 4.420 nan 0.000 0.279 12 P C -1.212 176.131 177.300 0.071 0.000 1.276 12 P CA -0.259 62.805 63.100 -0.059 0.000 0.801 12 P CB 1.063 32.712 31.700 -0.086 0.000 1.127 13 D N -0.804 119.677 120.400 0.134 0.000 2.523 13 D HA 0.254 4.894 4.640 -0.000 0.000 0.236 13 D C -1.111 175.063 176.300 -0.211 0.000 1.094 13 D CA -0.003 53.947 54.000 -0.082 0.000 0.942 13 D CB 1.811 42.283 40.800 -0.547 0.000 1.447 13 D HN 0.301 nan 8.370 nan 0.000 0.479 14 D N 0.356 120.427 120.400 -0.549 0.000 2.414 14 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 14 D C -0.409 175.583 176.300 -0.513 0.000 1.070 14 D CA -0.546 53.146 54.000 -0.513 0.000 0.839 14 D CB 0.525 40.928 40.800 -0.662 0.000 1.079 14 D HN 0.360 nan 8.370 nan 0.000 0.521 15 W N 2.019 123.319 121.300 -0.001 0.000 3.388 15 W HA 0.183 4.842 4.660 -0.001 0.000 0.324 15 W C 0.492 177.101 176.519 0.150 0.000 1.250 15 W CA -0.423 56.951 57.345 0.047 0.000 1.809 15 W CB 0.043 29.618 29.460 0.191 0.000 1.083 15 W HN 0.487 nan 8.180 nan 0.000 0.685 16 H N 0.290 119.433 119.070 0.122 0.000 3.287 16 H HA 0.372 4.928 4.556 -0.000 0.000 0.329 16 H C -1.740 173.596 175.328 0.014 0.000 1.130 16 H CA -0.809 55.293 56.048 0.089 0.000 1.593 16 H CB 0.516 30.367 29.762 0.149 0.000 1.916 16 H HN -0.144 nan 8.280 nan 0.000 0.503 17 L N 4.602 125.864 121.223 0.064 0.000 2.408 17 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 17 L C -1.449 175.360 176.870 -0.103 0.000 0.986 17 L CA -0.513 54.353 54.840 0.044 0.000 0.820 17 L CB 1.637 43.699 42.059 0.005 0.000 1.303 17 L HN 0.697 nan 8.230 nan 0.000 0.411 18 H N 6.781 125.988 119.070 0.228 0.000 2.581 18 H HA 0.382 4.938 4.556 -0.000 0.000 0.308 18 H C 0.276 175.706 175.328 0.170 0.000 1.040 18 H CA -0.255 55.917 56.048 0.207 0.000 1.231 18 H CB 1.971 31.849 29.762 0.193 0.000 1.396 18 H HN 0.639 nan 8.280 nan 0.000 0.467 19 L N 2.358 123.734 121.223 0.256 0.000 2.585 19 L HA 0.044 4.384 4.340 -0.000 0.000 0.226 19 L C 0.741 177.739 176.870 0.212 0.000 1.113 19 L CA 0.026 54.991 54.840 0.208 0.000 0.876 19 L CB 0.149 42.307 42.059 0.164 0.000 1.072 19 L HN 0.515 nan 8.230 nan 0.000 0.468 20 R N 0.488 121.128 120.500 0.234 0.000 3.840 20 R HA -0.230 4.110 4.340 -0.000 0.000 0.475 20 R C -0.272 176.148 176.300 0.201 0.000 0.241 20 R CA 1.262 57.449 56.100 0.146 0.000 1.492 20 R CB -1.299 29.024 30.300 0.039 0.000 1.021 20 R HN 0.185 nan 8.270 nan 0.000 0.556 21 D N -1.219 119.248 120.400 0.112 0.000 2.615 21 D HA 0.551 5.191 4.640 -0.000 0.000 0.267 21 D C 0.654 177.000 176.300 0.077 0.000 1.236 21 D CA 1.079 55.156 54.000 0.130 0.000 0.839 21 D CB 1.467 42.287 40.800 0.033 0.000 1.380 21 D HN 0.750 nan 8.370 nan 0.000 0.433 22 G N 1.371 110.218 108.800 0.080 0.000 2.527 22 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.268 22 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.268 22 G C 0.680 175.605 174.900 0.042 0.000 1.175 22 G CA 0.625 45.754 45.100 0.048 0.000 0.962 22 G HN 0.551 nan 8.290 nan 0.000 0.560 23 D N -0.233 120.182 120.400 0.026 0.000 2.178 23 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 23 D C 2.464 178.775 176.300 0.017 0.000 0.974 23 D CA 1.703 55.716 54.000 0.022 0.000 0.841 23 D CB -0.172 40.638 40.800 0.016 0.000 0.953 23 D HN 0.339 nan 8.370 nan 0.000 0.478 24 M N 0.427 120.030 119.600 0.005 0.000 2.086 24 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 24 M C 1.920 178.221 176.300 0.001 0.000 1.067 24 M CA 1.027 56.314 55.300 -0.022 0.000 1.116 24 M CB -0.484 32.089 32.600 -0.045 0.000 1.348 24 M HN 0.046 nan 8.290 nan 0.000 0.407 25 L N 0.492 121.740 121.223 0.041 0.000 1.997 25 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 25 L C 2.051 178.958 176.870 0.062 0.000 1.074 25 L CA 2.144 57.029 54.840 0.074 0.000 0.763 25 L CB -0.856 41.274 42.059 0.119 0.000 0.890 25 L HN 0.355 nan 8.230 nan 0.000 0.434 26 K N -1.275 119.156 120.400 0.051 0.000 2.074 26 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 26 K C 1.867 178.502 176.600 0.058 0.000 1.048 26 K CA 2.114 58.427 56.287 0.044 0.000 0.926 26 K CB -0.579 31.941 32.500 0.034 0.000 0.713 26 K HN 0.475 nan 8.250 nan 0.000 0.444 27 T N 0.805 115.398 114.554 0.065 0.000 2.821 27 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 27 T C 2.036 176.870 174.700 0.223 0.000 1.046 27 T CA 1.500 63.668 62.100 0.113 0.000 1.139 27 T CB -0.109 68.797 68.868 0.064 0.000 0.871 27 T HN 0.238 nan 8.240 nan 0.000 0.454 28 V N 0.836 120.846 119.914 0.160 0.000 2.992 28 V HA 0.059 4.179 4.120 -0.000 0.000 0.250 28 V C 2.571 178.845 176.094 0.301 0.000 1.090 28 V CA 0.776 63.246 62.300 0.283 0.000 1.101 28 V CB -1.076 30.795 31.823 0.079 0.000 0.743 28 V HN 0.397 nan 8.190 nan 0.000 0.468 29 V N -1.578 118.418 119.914 0.137 0.000 2.343 29 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 29 V C 0.529 176.618 176.094 -0.009 0.000 1.051 29 V CA 2.136 64.445 62.300 0.015 0.000 1.036 29 V CB -2.615 29.181 31.823 -0.045 0.000 0.654 29 V HN 0.485 nan 8.190 nan 0.000 0.451 30 P HA -0.123 nan 4.420 nan 0.000 0.218 30 P C 1.433 178.714 177.300 -0.032 0.000 1.148 30 P CA 1.746 64.847 63.100 0.001 0.000 0.822 30 P CB -0.275 31.370 31.700 -0.091 0.000 0.784 31 Y N -1.031 119.327 120.300 0.097 0.000 2.333 31 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 31 Y C 2.356 178.299 175.900 0.070 0.000 1.144 31 Y CA 1.519 59.676 58.100 0.095 0.000 1.228 31 Y CB -1.254 37.296 38.460 0.151 0.000 0.985 31 Y HN -0.016 nan 8.280 nan 0.000 0.542 32 T N -1.352 113.283 114.554 0.135 0.000 2.837 32 T HA -0.124 4.226 4.350 -0.000 0.000 0.248 32 T C 2.145 176.767 174.700 -0.129 0.000 1.033 32 T CA 1.327 63.452 62.100 0.043 0.000 1.150 32 T CB -0.502 68.252 68.868 -0.190 0.000 0.865 32 T HN 0.443 nan 8.240 nan 0.000 0.425 33 S N 2.499 117.958 115.700 -0.401 0.000 2.419 33 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 33 S C 1.924 176.406 174.600 -0.198 0.000 1.019 33 S CA 1.557 59.520 58.200 -0.395 0.000 0.982 33 S CB -0.554 62.511 63.200 -0.225 0.000 0.789 33 S HN 0.802 nan 8.310 nan 0.000 0.490 34 E N 0.552 120.545 120.200 -0.345 0.000 2.358 34 E HA -0.007 4.342 4.350 -0.000 0.000 0.195 34 E C 1.606 177.977 176.600 -0.381 0.000 1.010 34 E CA 0.779 56.720 56.400 -0.764 0.000 0.856 34 E CB -0.084 29.262 29.700 -0.589 0.000 0.795 34 E HN 0.551 nan 8.360 nan 0.000 0.504 35 I N -0.536 119.896 120.570 -0.230 0.000 3.366 35 I HA 0.108 4.278 4.170 -0.000 0.000 0.267 35 I C 0.279 176.194 176.117 -0.336 0.000 1.149 35 I CA 0.104 61.217 61.300 -0.311 0.000 1.436 35 I CB -0.725 36.990 38.000 -0.475 0.000 1.379 35 I HN -0.005 nan 8.210 nan 0.000 0.460 36 Y N 1.084 121.365 120.300 -0.031 0.000 2.310 36 Y HA 0.485 5.035 4.550 -0.000 0.000 0.326 36 Y C 1.605 177.557 175.900 0.087 0.000 1.151 36 Y CA -0.009 58.096 58.100 0.008 0.000 1.195 36 Y CB 1.187 39.658 38.460 0.018 0.000 1.210 36 Y HN 0.012 nan 8.280 nan 0.000 0.483 37 G N 2.560 111.430 108.800 0.116 0.000 2.408 37 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 37 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 37 G C 0.336 175.201 174.900 -0.058 0.000 1.156 37 G CA 0.168 45.283 45.100 0.026 0.000 0.793 37 G HN 0.509 nan 8.290 nan 0.000 0.535 38 R N -1.339 119.077 120.500 -0.141 0.000 2.808 38 R HA 0.704 5.044 4.340 -0.000 0.000 0.272 38 R C -1.426 174.671 176.300 -0.339 0.000 0.995 38 R CA -0.518 55.337 56.100 -0.409 0.000 0.917 38 R CB 2.252 32.244 30.300 -0.513 0.000 1.217 38 R HN 0.196 nan 8.270 nan 0.000 0.471 39 A N 1.801 124.394 122.820 -0.377 0.000 2.455 39 A HA 0.487 4.807 4.320 -0.000 0.000 0.300 39 A C -0.956 176.440 177.584 -0.315 0.000 1.040 39 A CA -0.726 51.132 52.037 -0.299 0.000 0.697 39 A CB 1.157 20.200 19.000 0.071 0.000 1.265 39 A HN 0.504 nan 8.150 nan 0.000 0.407 40 I N 2.956 123.335 120.570 -0.318 0.000 2.494 40 I HA 0.111 4.280 4.170 -0.000 0.000 0.289 40 I C -0.115 175.958 176.117 -0.075 0.000 1.106 40 I CA 0.273 61.490 61.300 -0.138 0.000 1.369 40 I CB 0.439 38.430 38.000 -0.015 0.000 1.410 40 I HN 0.284 nan 8.210 nan 0.000 0.523 41 V N 7.720 127.618 119.914 -0.027 0.000 2.348 41 V HA 0.253 4.372 4.120 -0.000 0.000 0.270 41 V C 0.748 176.886 176.094 0.074 0.000 1.037 41 V CA -0.711 61.603 62.300 0.024 0.000 0.872 41 V CB 1.172 33.009 31.823 0.024 0.000 1.002 41 V HN 0.568 nan 8.190 nan 0.000 0.464 42 M N 7.555 127.150 119.600 -0.008 0.000 2.226 42 M HA 0.278 4.758 4.480 -0.000 0.000 0.324 42 M C -1.479 174.990 176.300 0.282 0.000 1.112 42 M CA -2.260 53.076 55.300 0.060 0.000 1.176 42 M CB 0.468 32.988 32.600 -0.133 0.000 1.430 42 M HN 0.318 nan 8.290 nan 0.000 0.462 43 P HA 0.072 nan 4.420 nan 0.000 0.268 43 P C -0.170 177.333 177.300 0.338 0.000 1.329 43 P CA 0.136 63.459 63.100 0.371 0.000 0.899 43 P CB -0.329 31.614 31.700 0.405 0.000 1.378 44 N N 1.536 120.469 118.700 0.388 0.000 3.115 44 N HA 0.004 4.743 4.740 -0.000 0.000 0.305 44 N C 0.018 175.532 175.510 0.008 0.000 1.305 44 N CA 0.113 53.266 53.050 0.171 0.000 1.154 44 N CB -0.984 37.533 38.487 0.050 0.000 1.454 44 N HN 0.171 nan 8.380 nan 0.000 0.551 45 L N -0.268 120.910 121.223 -0.075 0.000 2.476 45 L HA 0.410 4.750 4.340 -0.000 0.000 0.255 45 L C 0.647 177.413 176.870 -0.172 0.000 1.218 45 L CA -0.837 53.913 54.840 -0.150 0.000 0.819 45 L CB 0.384 42.283 42.059 -0.267 0.000 1.119 45 L HN 0.305 nan 8.230 nan 0.000 0.485 46 A N 1.788 124.524 122.820 -0.141 0.000 2.536 46 A HA 0.602 4.922 4.320 -0.000 0.000 0.329 46 A C -2.047 175.472 177.584 -0.109 0.000 1.321 46 A CA -1.018 50.942 52.037 -0.127 0.000 0.804 46 A CB -0.367 18.579 19.000 -0.089 0.000 1.126 46 A HN 0.542 nan 8.150 nan 0.000 0.480 47 P HA 0.545 nan 4.420 nan 0.000 0.279 47 P C -2.980 174.199 177.300 -0.202 0.000 1.252 47 P CA -1.465 61.542 63.100 -0.154 0.000 0.811 47 P CB 0.501 32.133 31.700 -0.113 0.000 1.035 48 P HA 0.026 nan 4.420 nan 0.000 0.272 48 P C -0.371 176.835 177.300 -0.156 0.000 1.230 48 P CA -0.164 62.712 63.100 -0.374 0.000 0.788 48 P CB 0.427 31.524 31.700 -1.005 0.000 0.949 49 V N 2.510 122.412 119.914 -0.020 0.000 2.370 49 V HA 0.082 4.202 4.120 -0.000 0.000 0.257 49 V C 1.482 177.698 176.094 0.203 0.000 1.064 49 V CA 0.704 63.074 62.300 0.116 0.000 0.975 49 V CB -0.630 31.318 31.823 0.208 0.000 1.067 49 V HN 0.769 nan 8.190 nan 0.000 0.485 50 T N -0.567 114.088 114.554 0.168 0.000 3.040 50 T HA 0.211 4.561 4.350 -0.000 0.000 0.266 50 T C 0.498 175.333 174.700 0.226 0.000 1.005 50 T CA 0.283 62.486 62.100 0.172 0.000 0.906 50 T CB 0.264 69.202 68.868 0.117 0.000 1.082 50 T HN 0.682 nan 8.240 nan 0.000 0.531 51 T N -1.567 113.174 114.554 0.313 0.000 2.900 51 T HA 0.583 4.933 4.350 -0.000 0.000 0.303 51 T C 1.124 176.015 174.700 0.318 0.000 1.142 51 T CA -0.521 61.767 62.100 0.314 0.000 1.007 51 T CB 1.746 70.709 68.868 0.159 0.000 1.156 51 T HN -0.191 nan 8.240 nan 0.000 0.490 52 V N 1.341 121.341 119.914 0.144 0.000 2.231 52 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 52 V C 2.806 178.849 176.094 -0.085 0.000 1.054 52 V CA 2.570 64.759 62.300 -0.185 0.000 1.015 52 V CB -1.079 30.656 31.823 -0.146 0.000 0.638 52 V HN 1.112 nan 8.190 nan 0.000 0.444 53 E N 0.955 121.151 120.200 -0.006 0.000 2.070 53 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 53 E C 2.150 178.769 176.600 0.032 0.000 1.004 53 E CA 1.835 58.239 56.400 0.007 0.000 0.805 53 E CB -0.375 29.337 29.700 0.020 0.000 0.744 53 E HN 0.542 nan 8.360 nan 0.000 0.451 54 A N 1.126 123.984 122.820 0.063 0.000 1.940 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 54 A C 2.423 180.085 177.584 0.130 0.000 1.176 54 A CA 2.015 54.102 52.037 0.084 0.000 0.631 54 A CB -0.797 18.256 19.000 0.088 0.000 0.814 54 A HN 0.484 nan 8.150 nan 0.000 0.446 55 A N -0.779 122.117 122.820 0.126 0.000 1.929 55 A HA 0.097 4.416 4.320 -0.000 0.000 0.216 55 A C 2.199 179.825 177.584 0.070 0.000 1.176 55 A CA 1.522 53.647 52.037 0.147 0.000 0.628 55 A CB -0.754 18.259 19.000 0.022 0.000 0.816 55 A HN 0.350 nan 8.150 nan 0.000 0.444 56 V N -0.083 119.827 119.914 -0.007 0.000 2.358 56 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 56 V C 3.034 179.144 176.094 0.026 0.000 1.047 56 V CA 1.912 64.199 62.300 -0.021 0.000 1.035 56 V CB -1.121 30.675 31.823 -0.046 0.000 0.658 56 V HN 0.593 nan 8.190 nan 0.000 0.452 57 A N -1.117 121.739 122.820 0.059 0.000 1.930 57 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 57 A C 2.192 179.868 177.584 0.153 0.000 1.175 57 A CA 1.784 53.870 52.037 0.082 0.000 0.627 57 A CB -0.670 18.375 19.000 0.074 0.000 0.815 57 A HN 0.585 nan 8.150 nan 0.000 0.443 58 Y N 0.550 120.865 120.300 0.024 0.000 2.163 58 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 58 Y C 2.435 178.359 175.900 0.040 0.000 1.136 58 Y CA 1.705 59.830 58.100 0.041 0.000 1.147 58 Y CB -0.761 37.737 38.460 0.063 0.000 0.987 58 Y HN 0.360 nan 8.280 nan 0.000 0.509 59 R N -0.158 120.328 120.500 -0.023 0.000 2.119 59 R HA -0.285 4.054 4.340 -0.000 0.000 0.246 59 R C 2.257 178.513 176.300 -0.073 0.000 1.146 59 R CA 2.171 58.199 56.100 -0.119 0.000 0.962 59 R CB -0.276 29.979 30.300 -0.076 0.000 0.863 59 R HN 0.326 nan 8.270 nan 0.000 0.442 60 Q N 0.187 119.979 119.800 -0.014 0.000 2.245 60 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 60 Q C 1.795 177.805 176.000 0.017 0.000 0.955 60 Q CA 1.336 57.139 55.803 -0.001 0.000 0.870 60 Q CB 0.116 28.859 28.738 0.009 0.000 0.945 60 Q HN 0.305 nan 8.270 nan 0.000 0.461 61 R N -0.462 120.065 120.500 0.046 0.000 2.092 61 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 61 R C 2.143 178.463 176.300 0.033 0.000 1.119 61 R CA 1.409 57.551 56.100 0.070 0.000 0.970 61 R CB -0.289 30.107 30.300 0.160 0.000 0.864 61 R HN 0.328 nan 8.270 nan 0.000 0.440 62 I N 0.761 121.309 120.570 -0.037 0.000 2.202 62 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 62 I C 2.203 178.337 176.117 0.029 0.000 1.091 62 I CA 1.293 62.568 61.300 -0.042 0.000 1.368 62 I CB -0.218 37.696 38.000 -0.144 0.000 1.058 62 I HN 0.108 nan 8.210 nan 0.000 0.410 63 L N 0.271 121.505 121.223 0.019 0.000 2.131 63 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 63 L C 1.950 178.837 176.870 0.028 0.000 1.092 63 L CA 1.040 55.903 54.840 0.038 0.000 0.759 63 L CB -0.684 41.379 42.059 0.006 0.000 0.903 63 L HN 0.272 nan 8.230 nan 0.000 0.435 64 D N 0.334 120.745 120.400 0.018 0.000 2.218 64 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 64 D C 1.906 178.211 176.300 0.008 0.000 0.976 64 D CA 1.332 55.340 54.000 0.012 0.000 0.853 64 D CB 0.104 40.914 40.800 0.016 0.000 0.939 64 D HN 0.329 nan 8.370 nan 0.000 0.481 65 A N 0.086 122.915 122.820 0.015 0.000 2.308 65 A HA 0.188 4.507 4.320 -0.000 0.000 0.217 65 A C 0.750 178.327 177.584 -0.012 0.000 1.216 65 A CA -0.194 51.847 52.037 0.005 0.000 0.864 65 A CB 0.462 19.474 19.000 0.020 0.000 0.902 65 A HN 0.007 nan 8.150 nan 0.000 0.499 66 V N 2.979 122.895 119.914 0.003 0.000 2.405 66 V HA 0.165 4.285 4.120 -0.000 0.000 0.264 66 V C -2.187 173.850 176.094 -0.095 0.000 1.048 66 V CA -1.397 60.901 62.300 -0.003 0.000 0.966 66 V CB 0.428 32.316 31.823 0.107 0.000 1.015 66 V HN 0.284 nan 8.190 nan 0.000 0.477 67 P HA 0.060 nan 4.420 nan 0.000 0.264 67 P C -0.011 177.116 177.300 -0.287 0.000 1.179 67 P CA 0.159 63.035 63.100 -0.373 0.000 0.763 67 P CB 0.416 31.662 31.700 -0.757 0.000 0.806 68 A N 2.865 125.588 122.820 -0.161 0.000 2.531 68 A HA 0.410 4.729 4.320 -0.000 0.000 0.236 68 A C 1.596 179.147 177.584 -0.056 0.000 1.062 68 A CA 0.762 52.753 52.037 -0.076 0.000 0.760 68 A CB -1.133 17.838 19.000 -0.049 0.000 0.995 68 A HN 0.910 nan 8.150 nan 0.000 0.501 69 G N 1.098 109.911 108.800 0.022 0.000 2.217 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 69 G C 0.156 175.181 174.900 0.208 0.000 0.990 69 G CA 0.515 45.666 45.100 0.085 0.000 0.627 69 G HN 1.098 nan 8.290 nan 0.000 0.522 70 H N 1.098 120.174 119.070 0.011 0.000 2.668 70 H HA 0.382 4.937 4.556 -0.000 0.000 0.303 70 H C -0.869 174.491 175.328 0.055 0.000 1.074 70 H CA -0.506 55.558 56.048 0.026 0.000 1.406 70 H CB 1.338 31.111 29.762 0.019 0.000 1.442 70 H HN 0.118 nan 8.280 nan 0.000 0.482 71 D N 4.714 125.203 120.400 0.148 0.000 2.441 71 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 71 D C -1.200 175.191 176.300 0.152 0.000 1.156 71 D CA -0.285 53.776 54.000 0.103 0.000 0.896 71 D CB -0.336 40.485 40.800 0.035 0.000 1.028 71 D HN 0.266 nan 8.370 nan 0.000 0.509 72 F N 2.342 122.292 119.950 0.001 0.000 2.539 72 F HA 0.446 4.973 4.527 -0.001 0.000 0.318 72 F C -0.995 174.777 175.800 -0.047 0.000 1.135 72 F CA -0.604 57.384 58.000 -0.021 0.000 0.915 72 F CB 1.945 40.955 39.000 0.016 0.000 1.176 72 F HN -0.048 nan 8.300 nan 0.000 0.440 73 T N 7.816 121.851 114.554 -0.864 0.000 2.772 73 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 73 T C -2.852 171.169 174.700 -1.132 0.000 0.994 73 T CA -1.356 60.272 62.100 -0.787 0.000 0.951 73 T CB 1.306 69.920 68.868 -0.423 0.000 0.933 73 T HN 0.324 nan 8.240 nan 0.000 0.447 74 P HA 0.344 nan 4.420 nan 0.000 0.286 74 P C -0.880 176.227 177.300 -0.322 0.000 1.269 74 P CA -0.542 62.231 63.100 -0.545 0.000 0.787 74 P CB 0.793 32.355 31.700 -0.230 0.000 0.920 75 L N 4.262 125.329 121.223 -0.260 0.000 2.265 75 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 75 L C 0.817 177.670 176.870 -0.029 0.000 1.033 75 L CA -0.671 54.082 54.840 -0.145 0.000 0.814 75 L CB 0.690 42.644 42.059 -0.174 0.000 1.203 75 L HN 0.186 nan 8.230 nan 0.000 0.423 76 M N 2.440 122.067 119.600 0.046 0.000 2.288 76 M HA 0.426 4.906 4.480 -0.000 0.000 0.334 76 M C 0.289 176.772 176.300 0.305 0.000 1.150 76 M CA -0.305 55.091 55.300 0.160 0.000 1.118 76 M CB 1.204 33.893 32.600 0.148 0.000 1.501 76 M HN 0.586 nan 8.290 nan 0.000 0.462 77 T N -1.741 113.020 114.554 0.345 0.000 2.907 77 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 77 T C -0.564 174.257 174.700 0.203 0.000 1.043 77 T CA -0.871 61.391 62.100 0.269 0.000 1.003 77 T CB 1.869 70.824 68.868 0.145 0.000 1.084 77 T HN 0.765 nan 8.240 nan 0.000 0.483 78 C N 3.053 122.172 119.300 -0.302 0.000 2.452 78 C HA 0.508 4.968 4.460 -0.000 0.000 0.379 78 C C -0.051 174.881 174.990 -0.097 0.000 1.275 78 C CA -0.744 57.953 59.018 -0.536 0.000 2.056 78 C CB -1.052 25.951 27.740 -1.229 0.000 2.506 78 C HN 0.920 nan 8.230 nan 0.000 0.560 79 Y N 6.563 126.838 120.300 -0.043 0.000 2.539 79 Y HA 0.427 4.977 4.550 -0.000 0.000 0.352 79 Y C 0.241 176.149 175.900 0.014 0.000 1.004 79 Y CA -0.067 58.070 58.100 0.061 0.000 1.278 79 Y CB 0.198 38.721 38.460 0.105 0.000 1.136 79 Y HN 0.616 nan 8.280 nan 0.000 0.528 80 L N 6.248 127.395 121.223 -0.127 0.000 2.456 80 L HA 0.237 4.576 4.340 -0.000 0.000 0.272 80 L C 0.354 177.245 176.870 0.035 0.000 1.189 80 L CA 0.140 54.942 54.840 -0.064 0.000 0.846 80 L CB 0.550 42.541 42.059 -0.114 0.000 1.111 80 L HN 0.715 nan 8.230 nan 0.000 0.475 81 T N -2.690 111.916 114.554 0.087 0.000 2.903 81 T HA 0.235 4.585 4.350 -0.000 0.000 0.299 81 T C 0.362 175.101 174.700 0.065 0.000 1.093 81 T CA -0.912 61.260 62.100 0.120 0.000 1.002 81 T CB 1.861 70.824 68.868 0.157 0.000 1.127 81 T HN 0.429 nan 8.240 nan 0.000 0.488 82 D N 1.607 122.044 120.400 0.061 0.000 2.157 82 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 82 D C 2.184 178.504 176.300 0.033 0.000 1.004 82 D CA 2.342 56.366 54.000 0.040 0.000 0.854 82 D CB -0.272 40.551 40.800 0.039 0.000 0.936 82 D HN 0.747 nan 8.370 nan 0.000 0.446 83 S N -0.401 115.323 115.700 0.039 0.000 2.558 83 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 83 S C 0.846 175.467 174.600 0.034 0.000 0.975 83 S CA -0.524 57.696 58.200 0.033 0.000 0.912 83 S CB -0.177 63.044 63.200 0.034 0.000 0.776 83 S HN 0.151 nan 8.310 nan 0.000 0.526 84 L N 3.821 125.068 121.223 0.039 0.000 2.667 84 L HA 0.190 4.530 4.340 -0.000 0.000 0.278 84 L C -0.039 176.849 176.870 0.030 0.000 1.217 84 L CA 0.278 55.142 54.840 0.039 0.000 0.935 84 L CB -0.296 41.783 42.059 0.032 0.000 1.193 84 L HN 0.124 nan 8.230 nan 0.000 0.493 85 D N 7.253 127.676 120.400 0.039 0.000 2.450 85 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 85 D C -1.730 174.592 176.300 0.036 0.000 1.162 85 D CA -1.630 52.392 54.000 0.037 0.000 0.879 85 D CB 1.377 42.205 40.800 0.047 0.000 1.163 85 D HN 0.422 nan 8.370 nan 0.000 0.472 86 P HA -0.096 nan 4.420 nan 0.000 0.218 86 P C 0.778 178.103 177.300 0.042 0.000 1.149 86 P CA 0.730 63.842 63.100 0.020 0.000 0.817 86 P CB 0.292 31.996 31.700 0.007 0.000 0.785 87 N N -0.193 118.537 118.700 0.049 0.000 2.188 87 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 87 N C 1.749 177.316 175.510 0.096 0.000 1.018 87 N CA 1.112 54.201 53.050 0.064 0.000 0.858 87 N CB -0.780 37.738 38.487 0.052 0.000 0.989 87 N HN 0.200 nan 8.380 nan 0.000 0.426 88 E N 1.281 121.544 120.200 0.105 0.000 2.051 88 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 88 E C 1.988 178.739 176.600 0.252 0.000 0.991 88 E CA 0.641 57.136 56.400 0.159 0.000 0.799 88 E CB -0.417 29.372 29.700 0.148 0.000 0.748 88 E HN 0.226 nan 8.360 nan 0.000 0.449 89 L N 0.549 121.879 121.223 0.177 0.000 1.990 89 L HA -0.243 4.096 4.340 -0.000 0.000 0.213 89 L C 2.539 179.571 176.870 0.271 0.000 1.072 89 L CA 2.230 57.166 54.840 0.161 0.000 0.755 89 L CB -0.419 41.645 42.059 0.007 0.000 0.889 89 L HN 0.387 nan 8.230 nan 0.000 0.432 90 E N -0.443 119.865 120.200 0.180 0.000 2.046 90 E HA -0.250 4.100 4.350 -0.000 0.000 0.190 90 E C 2.220 178.963 176.600 0.237 0.000 0.982 90 E CA 0.776 57.292 56.400 0.193 0.000 0.800 90 E CB 0.116 29.882 29.700 0.110 0.000 0.756 90 E HN 0.300 nan 8.360 nan 0.000 0.449 91 R N -0.181 120.424 120.500 0.175 0.000 2.103 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 91 R C 2.330 178.709 176.300 0.132 0.000 1.142 91 R CA 1.534 57.712 56.100 0.130 0.000 0.960 91 R CB -0.840 29.515 30.300 0.091 0.000 0.858 91 R HN 0.298 nan 8.270 nan 0.000 0.439 92 G N -0.803 108.118 108.800 0.202 0.000 2.448 92 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.219 92 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.219 92 G C 1.239 176.264 174.900 0.208 0.000 1.127 92 G CA 0.423 45.575 45.100 0.087 0.000 0.766 92 G HN 0.285 nan 8.290 nan 0.000 0.552 93 F N 2.111 122.187 119.950 0.211 0.000 2.098 93 F HA 0.016 4.543 4.527 -0.000 0.000 0.294 93 F C 2.310 178.151 175.800 0.069 0.000 1.107 93 F CA 1.384 59.476 58.000 0.154 0.000 1.234 93 F CB -0.224 38.859 39.000 0.137 0.000 1.002 93 F HN 0.039 nan 8.300 nan 0.000 0.472 94 N N 0.734 119.507 118.700 0.122 0.000 2.348 94 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 94 N C 1.264 176.727 175.510 -0.080 0.000 1.019 94 N CA 1.339 54.379 53.050 -0.016 0.000 0.880 94 N CB -0.420 38.112 38.487 0.076 0.000 0.965 94 N HN 0.550 nan 8.380 nan 0.000 0.437 95 E N -0.733 119.428 120.200 -0.065 0.000 2.479 95 E HA 0.169 4.518 4.350 -0.000 0.000 0.193 95 E C 0.681 177.209 176.600 -0.120 0.000 1.049 95 E CA 0.066 56.415 56.400 -0.084 0.000 0.870 95 E CB 0.176 29.832 29.700 -0.072 0.000 0.944 95 E HN 0.306 nan 8.360 nan 0.000 0.492 96 G N 1.118 109.822 108.800 -0.161 0.000 2.160 96 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 96 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 96 G C 0.913 175.737 174.900 -0.127 0.000 1.008 96 G CA 0.495 45.499 45.100 -0.161 0.000 0.724 96 G HN 0.244 nan 8.290 nan 0.000 0.514 97 V N -0.873 118.951 119.914 -0.151 0.000 2.331 97 V HA 0.278 4.398 4.120 -0.000 0.000 0.242 97 V C 1.362 177.374 176.094 -0.135 0.000 1.034 97 V CA 1.315 63.477 62.300 -0.230 0.000 1.027 97 V CB -0.245 31.309 31.823 -0.449 0.000 0.667 97 V HN 0.333 nan 8.190 nan 0.000 0.457 98 F N 0.423 120.429 119.950 0.093 0.000 2.391 98 F HA 0.273 4.800 4.527 -0.000 0.000 0.359 98 F C 1.427 177.355 175.800 0.214 0.000 1.122 98 F CA -0.434 57.659 58.000 0.156 0.000 1.120 98 F CB 1.489 40.607 39.000 0.196 0.000 1.142 98 F HN -0.132 nan 8.300 nan 0.000 0.483 99 T N 2.199 116.981 114.554 0.381 0.000 2.978 99 T HA 0.249 4.598 4.350 -0.000 0.000 0.262 99 T C 0.580 175.546 174.700 0.443 0.000 1.063 99 T CA 0.842 63.156 62.100 0.357 0.000 1.140 99 T CB 0.151 69.167 68.868 0.246 0.000 0.886 99 T HN 0.651 nan 8.240 nan 0.000 0.470 100 A N -0.202 122.828 122.820 0.351 0.000 2.557 100 A HA 0.873 5.193 4.320 -0.000 0.000 0.292 100 A C -1.377 176.250 177.584 0.072 0.000 1.139 100 A CA -0.418 51.750 52.037 0.219 0.000 0.665 100 A CB 0.639 19.797 19.000 0.265 0.000 1.285 100 A HN 0.343 nan 8.150 nan 0.000 0.433 104 Y N 5.727 125.905 120.300 -0.203 0.000 2.331 104 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 104 Y C -2.034 173.818 175.900 -0.080 0.000 0.976 104 Y CA -2.098 55.913 58.100 -0.147 0.000 1.137 104 Y CB 1.433 39.776 38.460 -0.195 0.000 1.172 104 Y HN 0.453 nan 8.280 nan 0.000 0.478 105 P HA 0.056 nan 4.420 nan 0.000 0.267 105 P C -0.572 176.788 177.300 0.100 0.000 1.205 105 P CA -0.195 62.978 63.100 0.122 0.000 0.765 105 P CB 0.622 32.417 31.700 0.158 0.000 0.828 106 A N 4.153 127.030 122.820 0.095 0.000 2.573 106 A HA 0.094 4.414 4.320 -0.000 0.000 0.250 106 A C 0.527 178.147 177.584 0.058 0.000 1.049 106 A CA 0.586 52.671 52.037 0.080 0.000 0.767 106 A CB -1.202 17.843 19.000 0.074 0.000 0.965 106 A HN 0.721 nan 8.150 nan 0.000 0.514 116 V N 1.112 121.081 119.914 0.091 0.000 2.435 116 V HA 0.496 4.616 4.120 -0.000 0.000 0.290 116 V C 1.276 177.410 176.094 0.068 0.000 1.030 116 V CA 0.360 62.699 62.300 0.065 0.000 0.881 116 V CB 1.447 33.287 31.823 0.028 0.000 0.983 116 V HN 0.842 nan 8.190 nan 0.000 0.445 117 T N 2.884 117.472 114.554 0.057 0.000 2.770 117 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 117 T C 0.578 175.303 174.700 0.042 0.000 1.039 117 T CA 1.465 63.595 62.100 0.051 0.000 1.142 117 T CB 0.091 68.983 68.868 0.041 0.000 0.868 117 T HN 0.869 nan 8.240 nan 0.000 0.435 118 S N -1.065 114.652 115.700 0.029 0.000 2.547 118 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 118 S C 0.725 175.325 174.600 0.001 0.000 1.150 118 S CA -0.785 57.422 58.200 0.012 0.000 0.850 118 S CB 1.337 64.537 63.200 0.000 0.000 1.118 118 S HN -0.122 nan 8.310 nan 0.000 0.461 119 V N 1.378 121.282 119.914 -0.016 0.000 2.250 119 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 119 V C 2.179 178.259 176.094 -0.024 0.000 1.060 119 V CA 2.621 64.904 62.300 -0.027 0.000 1.030 119 V CB -0.953 30.837 31.823 -0.055 0.000 0.643 119 V HN 0.964 nan 8.190 nan 0.000 0.445 120 D N 0.106 120.492 120.400 -0.025 0.000 2.190 120 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 120 D C 2.086 178.379 176.300 -0.012 0.000 0.992 120 D CA 1.619 55.607 54.000 -0.020 0.000 0.854 120 D CB -0.307 40.481 40.800 -0.020 0.000 0.936 120 D HN 0.511 nan 8.370 nan 0.000 0.462 121 A N 0.358 123.175 122.820 -0.006 0.000 2.066 121 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 121 A C 1.897 179.481 177.584 0.000 0.000 1.157 121 A CA 0.680 52.717 52.037 0.001 0.000 0.670 121 A CB -0.413 18.593 19.000 0.009 0.000 0.804 121 A HN 0.424 nan 8.150 nan 0.000 0.453 122 I N -5.993 114.574 120.570 -0.006 0.000 3.833 122 I HA 0.285 4.455 4.170 -0.000 0.000 0.328 122 I C 1.190 177.296 176.117 -0.019 0.000 1.554 122 I CA -0.270 61.024 61.300 -0.010 0.000 1.116 122 I CB 0.384 38.377 38.000 -0.011 0.000 1.182 122 I HN -0.111 nan 8.210 nan 0.000 0.459 123 M N 1.760 121.349 119.600 -0.018 0.000 2.159 123 M HA 0.006 4.486 4.480 -0.000 0.000 0.263 123 M C -0.456 175.830 176.300 -0.023 0.000 1.063 123 M CA 1.999 57.285 55.300 -0.023 0.000 1.110 123 M CB -1.825 30.762 32.600 -0.022 0.000 1.374 123 M HN 0.216 nan 8.290 nan 0.000 0.411 124 P HA -0.064 nan 4.420 nan 0.000 0.218 124 P C 1.862 179.149 177.300 -0.022 0.000 1.149 124 P CA 0.994 64.084 63.100 -0.016 0.000 0.817 124 P CB -0.120 31.575 31.700 -0.008 0.000 0.785 125 V N -0.324 119.576 119.914 -0.024 0.000 2.270 125 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 125 V C 2.500 178.563 176.094 -0.051 0.000 1.043 125 V CA 1.569 63.849 62.300 -0.034 0.000 1.014 125 V CB -1.290 30.514 31.823 -0.032 0.000 0.645 125 V HN 0.039 nan 8.190 nan 0.000 0.447 126 L N -0.295 120.899 121.223 -0.049 0.000 2.046 126 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 126 L C 2.587 179.422 176.870 -0.058 0.000 1.077 126 L CA 1.755 56.561 54.840 -0.057 0.000 0.747 126 L CB -0.652 41.378 42.059 -0.047 0.000 0.896 126 L HN 0.393 nan 8.230 nan 0.000 0.432 127 E N -0.297 119.876 120.200 -0.046 0.000 2.077 127 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 127 E C 2.227 178.796 176.600 -0.051 0.000 0.989 127 E CA 0.961 57.335 56.400 -0.044 0.000 0.800 127 E CB -0.014 29.667 29.700 -0.032 0.000 0.746 127 E HN 0.202 nan 8.360 nan 0.000 0.452 128 R N 0.908 121.377 120.500 -0.052 0.000 2.073 128 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 128 R C 2.064 178.304 176.300 -0.100 0.000 1.134 128 R CA 1.576 57.641 56.100 -0.059 0.000 0.952 128 R CB -0.283 29.991 30.300 -0.043 0.000 0.850 128 R HN 0.147 nan 8.270 nan 0.000 0.433 129 M N 0.104 119.631 119.600 -0.121 0.000 2.108 129 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 129 M C 2.247 178.443 176.300 -0.174 0.000 1.066 129 M CA 2.219 57.408 55.300 -0.185 0.000 1.107 129 M CB -0.403 32.099 32.600 -0.163 0.000 1.356 129 M HN 0.344 nan 8.290 nan 0.000 0.406 130 E N 0.823 120.953 120.200 -0.116 0.000 2.047 130 E HA -0.202 4.147 4.350 -0.000 0.000 0.191 130 E C 1.917 178.464 176.600 -0.088 0.000 0.987 130 E CA 1.150 57.493 56.400 -0.095 0.000 0.799 130 E CB 0.087 29.748 29.700 -0.066 0.000 0.752 130 E HN 0.386 nan 8.360 nan 0.000 0.449 131 K N 0.625 120.979 120.400 -0.076 0.000 2.026 131 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 131 K C 2.387 178.951 176.600 -0.060 0.000 1.048 131 K CA 1.739 57.992 56.287 -0.056 0.000 0.929 131 K CB -0.351 32.126 32.500 -0.039 0.000 0.713 131 K HN 0.453 nan 8.250 nan 0.000 0.439 132 I N -2.695 117.817 120.570 -0.096 0.000 3.428 132 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 132 I C 0.763 176.796 176.117 -0.139 0.000 1.287 132 I CA 0.711 61.957 61.300 -0.092 0.000 1.396 132 I CB -0.164 37.759 38.000 -0.127 0.000 1.062 132 I HN 0.211 nan 8.210 nan 0.000 0.471 133 G N 2.423 111.116 108.800 -0.179 0.000 2.182 133 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 133 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 133 G C 0.046 174.794 174.900 -0.253 0.000 1.042 133 G CA 0.395 45.401 45.100 -0.156 0.000 0.775 133 G HN 0.587 nan 8.290 nan 0.000 0.501 134 M N 1.627 120.946 119.600 -0.468 0.000 2.144 134 M HA 0.503 4.983 4.480 -0.000 0.000 0.356 134 M C -1.979 174.182 176.300 -0.233 0.000 1.217 134 M CA -2.216 52.771 55.300 -0.522 0.000 1.087 134 M CB 1.340 33.442 32.600 -0.830 0.000 1.609 134 M HN 0.037 nan 8.290 nan 0.000 0.467 135 P HA 0.165 nan 4.420 nan 0.000 0.275 135 P C -1.425 175.844 177.300 -0.052 0.000 1.227 135 P CA -0.458 62.580 63.100 -0.103 0.000 0.781 135 P CB 0.890 32.483 31.700 -0.179 0.000 0.906 136 L N 4.057 125.258 121.223 -0.035 0.000 2.296 136 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 136 L C -0.810 176.049 176.870 -0.017 0.000 1.023 136 L CA -0.464 54.352 54.840 -0.039 0.000 0.812 136 L CB 0.482 42.512 42.059 -0.048 0.000 1.223 136 L HN 0.195 nan 8.230 nan 0.000 0.421 137 L N 6.042 127.243 121.223 -0.037 0.000 2.295 137 L HA 0.646 4.985 4.340 -0.000 0.000 0.285 137 L C -0.765 176.029 176.870 -0.127 0.000 1.035 137 L CA -0.949 53.864 54.840 -0.046 0.000 0.806 137 L CB 1.646 43.688 42.059 -0.027 0.000 1.214 137 L HN 0.298 nan 8.230 nan 0.000 0.426 138 V N 1.353 121.193 119.914 -0.124 0.000 2.448 138 V HA 0.183 4.302 4.120 -0.000 0.000 0.295 138 V C -0.377 175.597 176.094 -0.200 0.000 1.025 138 V CA -0.630 61.565 62.300 -0.175 0.000 0.859 138 V CB 1.534 33.252 31.823 -0.175 0.000 0.988 138 V HN 0.697 nan 8.190 nan 0.000 0.431 139 H N 3.518 122.403 119.070 -0.309 0.000 3.008 139 H HA 0.439 4.995 4.556 -0.000 0.000 0.268 139 H C 0.889 175.970 175.328 -0.412 0.000 1.323 139 H CA -0.097 55.852 56.048 -0.166 0.000 1.401 139 H CB 0.533 30.301 29.762 0.011 0.000 1.556 139 H HN 0.817 nan 8.280 nan 0.000 0.502 140 G N 5.081 113.564 108.800 -0.529 0.000 3.101 140 G HA2 0.129 4.088 3.960 -0.000 0.000 0.272 140 G HA3 0.129 4.088 3.960 -0.000 0.000 0.272 140 G C -0.574 173.846 174.900 -0.801 0.000 0.801 140 G CA -0.396 43.865 45.100 -1.399 0.000 1.978 140 G HN 0.703 nan 8.290 nan 0.000 0.591 141 E N 0.158 120.038 120.200 -0.533 0.000 2.331 141 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 141 E C -0.260 176.479 176.600 0.232 0.000 0.895 141 E CA -0.978 55.433 56.400 0.018 0.000 0.753 141 E CB 2.879 32.663 29.700 0.139 0.000 1.216 141 E HN 0.243 nan 8.360 nan 0.000 0.434 142 V N -0.337 119.769 119.914 0.320 0.000 2.834 142 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 142 V C 0.688 176.885 176.094 0.172 0.000 1.066 142 V CA 0.143 62.601 62.300 0.264 0.000 1.052 142 V CB 1.195 33.142 31.823 0.207 0.000 1.021 142 V HN 0.957 nan 8.190 nan 0.000 0.480 143 T N -1.355 113.292 114.554 0.156 0.000 3.040 143 T HA 0.212 4.562 4.350 -0.000 0.000 0.266 143 T C 0.632 175.396 174.700 0.106 0.000 1.005 143 T CA 0.070 62.235 62.100 0.109 0.000 0.906 143 T CB -0.693 68.225 68.868 0.085 0.000 1.082 143 T HN 0.907 nan 8.240 nan 0.000 0.531 144 H N 1.190 120.290 119.070 0.050 0.000 2.897 144 H HA 0.362 4.918 4.556 -0.000 0.000 0.347 144 H C 1.551 176.899 175.328 0.033 0.000 1.068 144 H CA 0.516 56.586 56.048 0.037 0.000 1.426 144 H CB 1.285 31.067 29.762 0.033 0.000 1.410 144 H HN 0.295 nan 8.280 nan 0.000 0.597 145 A N 4.118 126.659 122.820 -0.465 0.000 2.019 145 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 145 A C 1.771 179.287 177.584 -0.114 0.000 1.164 145 A CA 1.582 53.461 52.037 -0.262 0.000 0.644 145 A CB -0.077 18.741 19.000 -0.302 0.000 0.805 145 A HN 0.741 nan 8.150 nan 0.000 0.449 146 D N -0.569 119.819 120.400 -0.020 0.000 2.363 146 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 146 D C 0.240 176.620 176.300 0.132 0.000 0.994 146 D CA 0.454 54.539 54.000 0.142 0.000 0.890 146 D CB -0.046 40.933 40.800 0.298 0.000 0.906 146 D HN 0.460 nan 8.370 nan 0.000 0.530 147 I N 0.923 121.571 120.570 0.131 0.000 2.331 147 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 147 I C 0.360 176.526 176.117 0.082 0.000 0.998 147 I CA -0.846 60.521 61.300 0.111 0.000 1.267 147 I CB 1.424 39.499 38.000 0.126 0.000 1.386 147 I HN -0.247 nan 8.210 nan 0.000 0.476 148 D N 4.767 125.222 120.400 0.091 0.000 2.443 148 D HA -0.028 4.612 4.640 -0.000 0.000 0.239 148 D C 1.209 177.558 176.300 0.081 0.000 1.136 148 D CA 0.209 54.271 54.000 0.104 0.000 0.879 148 D CB 1.003 41.892 40.800 0.149 0.000 1.195 148 D HN 0.542 nan 8.370 nan 0.000 0.443 149 I N 2.934 123.513 120.570 0.014 0.000 2.335 149 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 149 I C 1.092 177.092 176.117 -0.196 0.000 1.129 149 I CA 1.192 62.412 61.300 -0.134 0.000 1.402 149 I CB -0.045 37.794 38.000 -0.267 0.000 1.069 149 I HN 0.499 nan 8.210 nan 0.000 0.424 150 F N 0.606 120.580 119.950 0.040 0.000 2.661 150 F HA -0.090 4.436 4.527 -0.000 0.000 0.298 150 F C 1.611 177.412 175.800 0.002 0.000 1.137 150 F CA 0.560 58.572 58.000 0.020 0.000 1.454 150 F CB -0.238 38.781 39.000 0.032 0.000 1.103 150 F HN 0.135 nan 8.300 nan 0.000 0.577 151 D N -0.721 119.773 120.400 0.158 0.000 2.349 151 D HA 0.064 4.703 4.640 -0.000 0.000 0.214 151 D C 1.987 178.338 176.300 0.084 0.000 1.063 151 D CA 0.229 54.293 54.000 0.108 0.000 0.847 151 D CB -0.111 40.755 40.800 0.109 0.000 0.933 151 D HN 0.211 nan 8.370 nan 0.000 0.513 152 R N 0.556 121.099 120.500 0.070 0.000 2.115 152 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 152 R C 1.978 178.352 176.300 0.124 0.000 1.111 152 R CA 0.812 56.968 56.100 0.093 0.000 0.976 152 R CB 0.122 30.465 30.300 0.073 0.000 0.870 152 R HN 0.251 nan 8.270 nan 0.000 0.445 153 E N 0.811 121.058 120.200 0.079 0.000 2.028 153 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 153 E C 1.948 178.646 176.600 0.163 0.000 0.988 153 E CA 1.112 57.577 56.400 0.109 0.000 0.799 153 E CB -0.043 29.661 29.700 0.007 0.000 0.755 153 E HN 0.316 nan 8.360 nan 0.000 0.447 154 A N 1.393 124.266 122.820 0.088 0.000 1.940 154 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 154 A C 2.200 179.829 177.584 0.075 0.000 1.176 154 A CA 1.239 53.322 52.037 0.076 0.000 0.631 154 A CB -0.471 18.562 19.000 0.054 0.000 0.814 154 A HN 0.140 nan 8.150 nan 0.000 0.446 155 R N -1.777 118.778 120.500 0.091 0.000 2.092 155 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 155 R C 1.933 178.270 176.300 0.062 0.000 1.119 155 R CA 1.406 57.546 56.100 0.068 0.000 0.970 155 R CB -0.860 29.489 30.300 0.082 0.000 0.864 155 R HN 0.664 nan 8.270 nan 0.000 0.440 156 F N 1.419 121.358 119.950 -0.020 0.000 2.234 156 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 156 F C 2.054 177.770 175.800 -0.141 0.000 1.087 156 F CA 1.051 59.018 58.000 -0.056 0.000 1.340 156 F CB -0.111 38.874 39.000 -0.025 0.000 1.031 156 F HN -0.135 nan 8.300 nan 0.000 0.500 157 I N 0.907 121.477 120.570 -0.001 0.000 2.099 157 I HA -0.335 3.834 4.170 -0.000 0.000 0.239 157 I C 2.472 178.401 176.117 -0.314 0.000 1.066 157 I CA 2.123 63.269 61.300 -0.257 0.000 1.324 157 I CB -0.766 37.078 38.000 -0.260 0.000 1.037 157 I HN 0.250 nan 8.210 nan 0.000 0.401 158 E N 1.041 121.131 120.200 -0.183 0.000 2.072 158 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 158 E C 2.079 178.581 176.600 -0.164 0.000 0.985 158 E CA 1.712 58.031 56.400 -0.135 0.000 0.801 158 E CB -0.417 29.243 29.700 -0.066 0.000 0.750 158 E HN 0.539 nan 8.360 nan 0.000 0.452 159 S N 0.019 115.599 115.700 -0.201 0.000 2.425 159 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 159 S C 1.887 176.296 174.600 -0.319 0.000 1.024 159 S CA 0.672 58.745 58.200 -0.211 0.000 0.951 159 S CB 0.259 63.363 63.200 -0.160 0.000 0.796 159 S HN 0.197 nan 8.310 nan 0.000 0.498 160 V N 0.212 119.791 119.914 -0.558 0.000 3.054 160 V HA 0.273 4.393 4.120 -0.000 0.000 0.227 160 V C 2.216 177.953 176.094 -0.596 0.000 1.252 160 V CA 0.720 62.594 62.300 -0.709 0.000 1.279 160 V CB -0.569 30.450 31.823 -1.339 0.000 1.118 160 V HN 0.361 nan 8.190 nan 0.000 0.504 161 M N 1.294 120.472 119.600 -0.702 0.000 2.065 161 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 161 M C 2.057 178.251 176.300 -0.177 0.000 1.071 161 M CA 2.448 57.523 55.300 -0.374 0.000 1.109 161 M CB -0.473 31.882 32.600 -0.407 0.000 1.313 161 M HN 0.388 nan 8.290 nan 0.000 0.408 162 E N -0.451 119.647 120.200 -0.170 0.000 2.051 162 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 162 E C -0.835 175.755 176.600 -0.018 0.000 0.991 162 E CA 1.788 58.197 56.400 0.015 0.000 0.799 162 E CB -1.489 28.233 29.700 0.037 0.000 0.748 162 E HN 0.357 nan 8.360 nan 0.000 0.449 163 P HA -0.093 nan 4.420 nan 0.000 0.218 163 P C 1.463 178.723 177.300 -0.067 0.000 1.149 163 P CA 0.783 63.840 63.100 -0.071 0.000 0.817 163 P CB -0.077 31.564 31.700 -0.098 0.000 0.785 164 L N 0.090 121.258 121.223 -0.092 0.000 2.017 164 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 164 L C 2.164 179.013 176.870 -0.036 0.000 1.073 164 L CA 1.902 56.699 54.840 -0.072 0.000 0.745 164 L CB -0.808 41.195 42.059 -0.092 0.000 0.894 164 L HN -0.199 nan 8.230 nan 0.000 0.432 165 R N -1.108 119.384 120.500 -0.012 0.000 2.236 165 R HA -0.027 4.313 4.340 -0.000 0.000 0.208 165 R C 2.020 178.325 176.300 0.008 0.000 1.036 165 R CA 0.627 56.735 56.100 0.014 0.000 1.001 165 R CB -0.166 30.170 30.300 0.059 0.000 0.896 165 R HN 0.533 nan 8.270 nan 0.000 0.464 166 Q N 0.138 119.940 119.800 0.003 0.000 2.187 166 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 166 Q C 1.971 177.964 176.000 -0.012 0.000 0.957 166 Q CA 0.718 56.520 55.803 -0.002 0.000 0.857 166 Q CB -0.003 28.733 28.738 -0.003 0.000 0.929 166 Q HN 0.180 nan 8.270 nan 0.000 0.453 167 R N 0.299 120.787 120.500 -0.019 0.000 2.075 167 R HA 0.008 4.347 4.340 -0.000 0.000 0.226 167 R C -0.018 176.268 176.300 -0.022 0.000 1.114 167 R CA 0.586 56.672 56.100 -0.023 0.000 0.972 167 R CB 0.233 30.515 30.300 -0.031 0.000 0.869 167 R HN 0.108 nan 8.270 nan 0.000 0.437 168 L N 2.064 123.274 121.223 -0.023 0.000 2.360 168 L HA 0.179 4.518 4.340 -0.000 0.000 0.265 168 L C 1.233 178.092 176.870 -0.018 0.000 1.066 168 L CA 0.158 54.984 54.840 -0.024 0.000 0.929 168 L CB 0.667 42.708 42.059 -0.030 0.000 1.306 168 L HN 0.128 nan 8.230 nan 0.000 0.434 169 T N -2.055 112.489 114.554 -0.017 0.000 2.881 169 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 169 T C 1.347 176.037 174.700 -0.016 0.000 1.068 169 T CA 1.085 63.177 62.100 -0.013 0.000 1.131 169 T CB 0.182 69.043 68.868 -0.013 0.000 0.871 169 T HN 0.414 nan 8.240 nan 0.000 0.479 170 A N 0.085 122.890 122.820 -0.024 0.000 2.387 170 A HA 0.590 4.910 4.320 -0.000 0.000 0.234 170 A C 0.600 178.158 177.584 -0.043 0.000 1.253 170 A CA -0.551 51.466 52.037 -0.033 0.000 0.894 170 A CB -0.215 18.763 19.000 -0.038 0.000 0.963 170 A HN 0.461 nan 8.150 nan 0.000 0.508 171 L N 0.810 122.012 121.223 -0.034 0.000 2.367 171 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 171 L C -0.083 176.777 176.870 -0.018 0.000 1.129 171 L CA 0.116 54.931 54.840 -0.041 0.000 0.839 171 L CB 0.548 42.586 42.059 -0.037 0.000 1.133 171 L HN 0.139 nan 8.230 nan 0.000 0.453 172 K N 4.327 124.704 120.400 -0.038 0.000 2.258 172 K HA 0.539 4.859 4.320 -0.000 0.000 0.284 172 K C -1.235 175.424 176.600 0.099 0.000 1.051 172 K CA -0.567 55.733 56.287 0.021 0.000 0.923 172 K CB 1.458 33.860 32.500 -0.163 0.000 1.046 172 K HN 0.421 nan 8.250 nan 0.000 0.474 173 V N 3.601 123.638 119.914 0.205 0.000 2.531 173 V HA 0.212 4.332 4.120 -0.000 0.000 0.301 173 V C -0.473 175.675 176.094 0.090 0.000 1.034 173 V CA -1.039 61.330 62.300 0.114 0.000 0.865 173 V CB 1.904 33.765 31.823 0.062 0.000 0.995 173 V HN 0.445 nan 8.190 nan 0.000 0.424 174 V N 5.152 125.094 119.914 0.046 0.000 2.364 174 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 174 V C -0.124 175.993 176.094 0.037 0.000 1.036 174 V CA -0.292 61.989 62.300 -0.031 0.000 0.880 174 V CB 1.205 33.052 31.823 0.040 0.000 0.991 174 V HN 0.788 nan 8.190 nan 0.000 0.460 175 F N 4.920 124.790 119.950 -0.132 0.000 2.464 175 F HA 0.266 4.793 4.527 -0.000 0.000 0.353 175 F C 1.006 176.684 175.800 -0.204 0.000 1.191 175 F CA -0.740 57.186 58.000 -0.123 0.000 1.147 175 F CB 0.329 39.300 39.000 -0.049 0.000 1.294 175 F HN 0.553 nan 8.300 nan 0.000 0.583 176 E N 4.015 124.247 120.200 0.054 0.000 2.392 176 E HA -0.043 4.307 4.350 -0.000 0.000 0.259 176 E C 0.152 176.460 176.600 -0.487 0.000 1.108 176 E CA -0.149 56.103 56.400 -0.246 0.000 0.916 176 E CB 0.218 29.712 29.700 -0.342 0.000 0.989 176 E HN 0.718 nan 8.360 nan 0.000 0.432 177 H N -1.187 117.816 119.070 -0.113 0.000 2.133 177 H HA -0.216 4.340 4.556 -0.000 0.000 0.319 177 H C 0.114 175.209 175.328 -0.390 0.000 0.911 177 H CA 0.413 56.315 56.048 -0.244 0.000 1.058 177 H CB -2.474 27.112 29.762 -0.293 0.000 1.594 177 H HN 0.433 nan 8.280 nan 0.000 0.331 178 I N -1.655 118.747 120.570 -0.280 0.000 2.696 178 I HA 0.343 4.512 4.170 -0.000 0.000 0.284 178 I C 1.007 176.898 176.117 -0.377 0.000 1.129 178 I CA 0.240 61.262 61.300 -0.463 0.000 1.410 178 I CB 1.446 39.062 38.000 -0.639 0.000 1.399 178 I HN 0.534 nan 8.210 nan 0.000 0.579 179 T N -0.176 114.154 114.554 -0.373 0.000 3.087 179 T HA 0.209 4.559 4.350 -0.000 0.000 0.283 179 T C 0.500 175.119 174.700 -0.135 0.000 0.956 179 T CA 0.354 62.272 62.100 -0.302 0.000 0.894 179 T CB -0.298 68.326 68.868 -0.408 0.000 1.160 179 T HN 0.901 nan 8.240 nan 0.000 0.532 180 T N -1.068 113.391 114.554 -0.159 0.000 2.906 180 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 180 T C 0.742 175.494 174.700 0.087 0.000 1.061 180 T CA -0.847 61.194 62.100 -0.100 0.000 1.000 180 T CB 2.865 71.582 68.868 -0.252 0.000 1.103 180 T HN 0.010 nan 8.240 nan 0.000 0.486 181 K N 0.922 121.549 120.400 0.378 0.000 2.113 181 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 181 K C 1.138 177.803 176.600 0.109 0.000 1.047 181 K CA 2.367 58.764 56.287 0.183 0.000 0.928 181 K CB -0.466 32.121 32.500 0.144 0.000 0.716 181 K HN 0.721 nan 8.250 nan 0.000 0.446 182 D N 0.112 120.592 120.400 0.133 0.000 2.104 182 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 182 D C 1.811 178.168 176.300 0.095 0.000 0.994 182 D CA 1.772 55.832 54.000 0.100 0.000 0.830 182 D CB -0.121 40.729 40.800 0.083 0.000 0.959 182 D HN 0.397 nan 8.370 nan 0.000 0.452 183 A N 0.570 123.397 122.820 0.012 0.000 1.929 183 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 183 A C 2.220 179.781 177.584 -0.039 0.000 1.176 183 A CA 1.597 53.601 52.037 -0.054 0.000 0.628 183 A CB -0.751 17.959 19.000 -0.484 0.000 0.816 183 A HN 0.232 nan 8.150 nan 0.000 0.444 184 A N 0.257 123.038 122.820 -0.065 0.000 1.898 184 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 184 A C 1.743 179.272 177.584 -0.091 0.000 1.181 184 A CA 1.861 53.845 52.037 -0.089 0.000 0.620 184 A CB -0.500 18.456 19.000 -0.073 0.000 0.819 184 A HN 0.438 nan 8.150 nan 0.000 0.442 185 D N -1.700 118.686 120.400 -0.025 0.000 2.117 185 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 185 D C 1.696 177.995 176.300 -0.001 0.000 0.982 185 D CA 1.424 55.407 54.000 -0.030 0.000 0.828 185 D CB -0.530 40.280 40.800 0.017 0.000 0.967 185 D HN 0.577 nan 8.370 nan 0.000 0.464 186 Y N 1.386 121.673 120.300 -0.021 0.000 2.224 186 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 186 Y C 2.119 178.030 175.900 0.019 0.000 1.146 186 Y CA 1.157 59.274 58.100 0.029 0.000 1.182 186 Y CB -0.141 38.389 38.460 0.117 0.000 0.983 186 Y HN -0.200 nan 8.280 nan 0.000 0.524 187 V N 0.578 120.526 119.914 0.055 0.000 2.346 187 V HA -0.214 3.905 4.120 -0.000 0.000 0.244 187 V C 2.491 178.446 176.094 -0.232 0.000 1.037 187 V CA 1.978 64.263 62.300 -0.024 0.000 1.029 187 V CB -0.676 31.170 31.823 0.038 0.000 0.663 187 V HN 0.309 nan 8.190 nan 0.000 0.454 188 R N 0.281 120.499 120.500 -0.469 0.000 2.117 188 R HA -0.216 4.124 4.340 -0.000 0.000 0.243 188 R C 1.591 177.656 176.300 -0.392 0.000 1.143 188 R CA 2.143 57.752 56.100 -0.819 0.000 0.968 188 R CB -0.230 29.717 30.300 -0.589 0.000 0.863 188 R HN 0.472 nan 8.270 nan 0.000 0.444 189 D N -0.501 119.757 120.400 -0.235 0.000 2.350 189 D HA 0.082 4.722 4.640 -0.000 0.000 0.213 189 D C 0.659 176.870 176.300 -0.148 0.000 1.031 189 D CA 0.533 54.442 54.000 -0.151 0.000 0.861 189 D CB 0.247 40.971 40.800 -0.127 0.000 0.926 189 D HN 0.353 nan 8.370 nan 0.000 0.520 190 G N 0.659 109.350 108.800 -0.181 0.000 2.570 190 G HA2 0.230 4.189 3.960 -0.000 0.000 0.276 190 G HA3 0.230 4.189 3.960 -0.000 0.000 0.276 190 G C 0.456 175.340 174.900 -0.026 0.000 1.346 190 G CA -0.410 44.586 45.100 -0.174 0.000 1.034 190 G HN 0.210 nan 8.290 nan 0.000 0.512 191 N N -2.005 116.691 118.700 -0.007 0.000 2.604 191 N HA 0.124 4.864 4.740 -0.000 0.000 0.297 191 N C 1.098 176.660 175.510 0.086 0.000 1.266 191 N CA -0.184 52.888 53.050 0.036 0.000 0.961 191 N CB 0.574 39.070 38.487 0.014 0.000 1.166 191 N HN 0.665 nan 8.380 nan 0.000 0.601 192 E N -0.740 119.509 120.200 0.081 0.000 2.401 192 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 192 E C 0.522 177.243 176.600 0.202 0.000 1.023 192 E CA 0.863 57.331 56.400 0.113 0.000 0.859 192 E CB -0.232 29.498 29.700 0.050 0.000 0.780 192 E HN 0.508 nan 8.360 nan 0.000 0.523 193 R N 0.239 120.838 120.500 0.165 0.000 2.359 193 R HA 0.255 4.595 4.340 -0.000 0.000 0.231 193 R C -0.328 176.173 176.300 0.335 0.000 0.913 193 R CA -0.219 56.004 56.100 0.205 0.000 1.075 193 R CB 0.331 30.671 30.300 0.066 0.000 1.087 193 R HN 0.085 nan 8.270 nan 0.000 0.515 194 L N -0.009 121.366 121.223 0.254 0.000 2.385 194 L HA 0.722 5.061 4.340 -0.000 0.000 0.273 194 L C -1.118 175.694 176.870 -0.095 0.000 0.990 194 L CA -0.615 54.288 54.840 0.106 0.000 0.821 194 L CB 1.746 43.849 42.059 0.074 0.000 1.279 194 L HN 0.008 nan 8.230 nan 0.000 0.412 195 A N 3.508 126.098 122.820 -0.383 0.000 2.504 195 A HA 1.065 5.385 4.320 -0.000 0.000 0.285 195 A C -1.470 175.890 177.584 -0.373 0.000 1.261 195 A CA -0.141 51.556 52.037 -0.566 0.000 0.741 195 A CB 1.542 19.758 19.000 -1.308 0.000 1.327 195 A HN 1.435 nan 8.150 nan 0.000 0.441 196 A N -0.486 122.018 122.820 -0.526 0.000 2.574 196 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 196 A C -0.270 176.917 177.584 -0.661 0.000 1.062 196 A CA 0.186 51.986 52.037 -0.396 0.000 0.686 196 A CB 0.904 19.780 19.000 -0.206 0.000 1.285 196 A HN 1.955 nan 8.150 nan 0.000 0.403 197 T N -0.698 113.618 114.554 -0.397 0.000 2.943 197 T HA 0.829 5.179 4.350 -0.000 0.000 0.284 197 T C -0.252 174.419 174.700 -0.049 0.000 1.015 197 T CA -0.540 61.416 62.100 -0.240 0.000 1.042 197 T CB 0.894 69.763 68.868 0.002 0.000 1.055 197 T HN 0.579 nan 8.240 nan 0.000 0.500 198 I N 1.645 122.299 120.570 0.140 0.000 2.656 198 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 198 I C 0.527 176.908 176.117 0.440 0.000 1.144 198 I CA -1.068 60.381 61.300 0.249 0.000 1.038 198 I CB 2.689 40.862 38.000 0.288 0.000 1.244 198 I HN 0.951 nan 8.210 nan 0.000 0.420 199 T N 1.813 116.574 114.554 0.345 0.000 2.849 199 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 199 T C -1.667 173.146 174.700 0.189 0.000 1.004 199 T CA -1.548 60.728 62.100 0.293 0.000 1.021 199 T CB 1.384 70.360 68.868 0.181 0.000 1.013 199 T HN 0.374 nan 8.240 nan 0.000 0.527 200 P HA -0.220 nan 4.420 nan 0.000 0.215 200 P C 1.783 178.965 177.300 -0.196 0.000 1.157 200 P CA 1.429 64.282 63.100 -0.411 0.000 0.868 200 P CB -0.023 31.350 31.700 -0.546 0.000 0.788 201 Q N -0.382 119.251 119.800 -0.278 0.000 2.124 201 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 201 Q C 1.917 177.852 176.000 -0.108 0.000 0.977 201 Q CA 1.550 57.270 55.803 -0.138 0.000 0.850 201 Q CB -1.544 27.024 28.738 -0.283 0.000 0.901 201 Q HN 0.449 nan 8.270 nan 0.000 0.429 202 H N 0.373 119.459 119.070 0.027 0.000 2.524 202 H HA 0.132 4.688 4.556 -0.000 0.000 0.282 202 H C 2.094 177.446 175.328 0.040 0.000 1.016 202 H CA 0.860 56.940 56.048 0.053 0.000 1.270 202 H CB 0.328 30.106 29.762 0.027 0.000 1.394 202 H HN 0.250 nan 8.280 nan 0.000 0.568 203 L N -0.528 120.745 121.223 0.083 0.000 2.168 203 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 203 L C 2.405 179.226 176.870 -0.081 0.000 1.078 203 L CA 0.489 55.337 54.840 0.012 0.000 0.780 203 L CB -0.123 41.948 42.059 0.020 0.000 0.939 203 L HN 0.121 nan 8.230 nan 0.000 0.451 204 M N -1.310 118.162 119.600 -0.212 0.000 2.349 204 M HA 0.053 4.532 4.480 -0.000 0.000 0.266 204 M C -0.019 175.914 176.300 -0.612 0.000 1.076 204 M CA 1.367 56.361 55.300 -0.510 0.000 1.126 204 M CB 0.243 32.289 32.600 -0.924 0.000 1.392 204 M HN -0.023 nan 8.290 nan 0.000 0.440 205 F N -0.330 119.584 119.950 -0.060 0.000 2.620 205 F HA 0.359 4.886 4.527 -0.000 0.000 0.320 205 F C -0.035 175.872 175.800 0.178 0.000 1.069 205 F CA -1.413 56.539 58.000 -0.079 0.000 0.953 205 F CB 1.424 40.371 39.000 -0.088 0.000 1.322 205 F HN 0.033 nan 8.300 nan 0.000 0.479 206 N N -0.876 118.215 118.700 0.651 0.000 2.966 206 N HA 0.370 5.110 4.740 -0.000 0.000 0.314 206 N C 0.300 176.000 175.510 0.316 0.000 1.397 206 N CA -1.070 52.210 53.050 0.383 0.000 0.776 206 N CB 0.805 39.449 38.487 0.261 0.000 1.576 206 N HN 0.567 nan 8.380 nan 0.000 0.592 207 R N -0.612 120.016 120.500 0.213 0.000 2.152 207 R HA -0.034 4.305 4.340 -0.000 0.000 0.232 207 R C 0.331 176.680 176.300 0.081 0.000 1.117 207 R CA 1.271 57.479 56.100 0.181 0.000 0.981 207 R CB -0.820 29.606 30.300 0.211 0.000 0.870 207 R HN 0.437 nan 8.270 nan 0.000 0.451 208 N N 1.141 119.837 118.700 -0.007 0.000 2.137 208 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 208 N C 1.307 176.717 175.510 -0.166 0.000 1.017 208 N CA 1.620 54.596 53.050 -0.123 0.000 0.859 208 N CB -0.367 37.989 38.487 -0.218 0.000 1.002 208 N HN 0.544 nan 8.380 nan 0.000 0.428 209 H N -0.924 118.140 119.070 -0.008 0.000 2.423 209 H HA 0.063 4.619 4.556 -0.000 0.000 0.297 209 H C 1.921 177.153 175.328 -0.160 0.000 1.075 209 H CA 1.110 57.083 56.048 -0.125 0.000 1.342 209 H CB 0.013 29.614 29.762 -0.267 0.000 1.395 209 H HN 0.187 nan 8.280 nan 0.000 0.530 210 M N -0.092 119.523 119.600 0.025 0.000 2.419 210 M HA 0.023 4.502 4.480 -0.000 0.000 0.264 210 M C 0.478 176.786 176.300 0.014 0.000 1.082 210 M CA 1.370 56.682 55.300 0.020 0.000 1.119 210 M CB 0.503 33.155 32.600 0.087 0.000 1.398 210 M HN 0.257 nan 8.290 nan 0.000 0.453 211 L N -1.151 120.076 121.223 0.007 0.000 3.128 211 L HA 0.291 4.631 4.340 -0.000 0.000 0.277 211 L C -0.210 176.650 176.870 -0.017 0.000 1.171 211 L CA -0.498 54.344 54.840 0.004 0.000 1.008 211 L CB 1.329 43.405 42.059 0.028 0.000 1.442 211 L HN -0.147 nan 8.230 nan 0.000 0.584 212 V N 0.803 120.696 119.914 -0.034 0.000 2.509 212 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 212 V C 1.279 177.354 176.094 -0.032 0.000 1.047 212 V CA 0.428 62.704 62.300 -0.040 0.000 0.952 212 V CB 0.961 32.745 31.823 -0.065 0.000 0.988 212 V HN 0.497 nan 8.190 nan 0.000 0.469 213 G N 3.170 111.955 108.800 -0.025 0.000 2.189 213 G HA2 0.087 4.047 3.960 -0.000 0.000 0.267 213 G HA3 0.087 4.047 3.960 -0.000 0.000 0.267 213 G C 0.641 175.531 174.900 -0.017 0.000 0.975 213 G CA 0.102 45.191 45.100 -0.019 0.000 0.644 213 G HN 2.124 nan 8.290 nan 0.000 0.537 214 G N -2.776 106.013 108.800 -0.019 0.000 2.353 214 G HA2 0.486 4.446 3.960 -0.000 0.000 0.308 214 G HA3 0.486 4.446 3.960 -0.000 0.000 0.308 214 G C -0.911 173.977 174.900 -0.021 0.000 1.418 214 G CA 0.220 45.309 45.100 -0.019 0.000 0.966 214 G HN 1.643 nan 8.290 nan 0.000 0.638 215 V N 0.471 120.369 119.914 -0.027 0.000 2.427 215 V HA 0.802 4.922 4.120 -0.000 0.000 0.286 215 V C 0.136 176.209 176.094 -0.036 0.000 1.034 215 V CA -0.795 61.485 62.300 -0.034 0.000 0.893 215 V CB 1.093 32.884 31.823 -0.053 0.000 0.982 215 V HN 0.694 nan 8.190 nan 0.000 0.452 216 R N 7.468 127.952 120.500 -0.026 0.000 2.312 216 R HA 0.353 4.693 4.340 -0.000 0.000 0.310 216 R C -1.950 174.339 176.300 -0.018 0.000 1.064 216 R CA -1.693 54.400 56.100 -0.013 0.000 0.983 216 R CB 1.341 31.636 30.300 -0.008 0.000 1.139 216 R HN 0.582 nan 8.270 nan 0.000 0.536 217 P HA -0.186 nan 4.420 nan 0.000 0.219 217 P C 0.548 177.784 177.300 -0.108 0.000 1.146 217 P CA 1.310 64.312 63.100 -0.163 0.000 0.808 217 P CB 0.193 31.692 31.700 -0.336 0.000 0.779 218 H N -1.107 118.015 119.070 0.087 0.000 2.547 218 H HA 0.154 4.710 4.556 -0.000 0.000 0.272 218 H C 1.787 177.215 175.328 0.166 0.000 0.989 218 H CA 0.653 56.776 56.048 0.126 0.000 1.214 218 H CB -0.176 29.646 29.762 0.100 0.000 1.389 218 H HN 0.230 nan 8.280 nan 0.000 0.577 219 L N -0.196 121.145 121.223 0.198 0.000 2.585 219 L HA 0.027 4.367 4.340 -0.000 0.000 0.226 219 L C 0.364 177.317 176.870 0.138 0.000 1.113 219 L CA -0.206 54.729 54.840 0.158 0.000 0.876 219 L CB -0.035 42.041 42.059 0.029 0.000 1.072 219 L HN 0.079 nan 8.230 nan 0.000 0.468 220 Y N 2.404 122.710 120.300 0.010 0.000 2.436 220 Y HA 0.316 4.866 4.550 -0.000 0.000 0.336 220 Y C 0.190 176.086 175.900 -0.007 0.000 1.049 220 Y CA -1.318 56.772 58.100 -0.017 0.000 1.294 220 Y CB 0.353 38.780 38.460 -0.056 0.000 1.179 220 Y HN 0.228 nan 8.280 nan 0.000 0.520 221 C N 5.340 124.321 119.300 -0.531 0.000 3.320 221 C HA 0.789 5.248 4.460 -0.000 0.000 0.335 221 C C -1.629 173.095 174.990 -0.442 0.000 1.430 221 C CA -1.632 57.120 59.018 -0.444 0.000 1.271 221 C CB 0.891 28.525 27.740 -0.176 0.000 1.609 221 C HN 0.816 nan 8.230 nan 0.000 0.457 222 L N 1.224 122.277 121.223 -0.283 0.000 2.362 222 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 222 L C -2.397 174.298 176.870 -0.293 0.000 1.002 222 L CA -1.772 52.950 54.840 -0.196 0.000 0.818 222 L CB 2.191 44.198 42.059 -0.086 0.000 1.298 222 L HN 0.485 nan 8.230 nan 0.000 0.420 223 P HA 0.098 nan 4.420 nan 0.000 0.269 223 P C -0.341 176.910 177.300 -0.083 0.000 1.215 223 P CA -0.251 62.707 63.100 -0.236 0.000 0.780 223 P CB 0.699 32.212 31.700 -0.312 0.000 0.898 224 I N 1.857 122.373 120.570 -0.089 0.000 2.692 224 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 224 I C 0.121 176.335 176.117 0.161 0.000 1.159 224 I CA -0.056 61.224 61.300 -0.032 0.000 1.423 224 I CB 0.159 38.021 38.000 -0.230 0.000 1.380 224 I HN 0.152 nan 8.210 nan 0.000 0.580 225 L N 7.812 129.173 121.223 0.229 0.000 2.525 225 L HA 0.052 4.391 4.340 -0.000 0.000 0.278 225 L C 0.373 177.473 176.870 0.384 0.000 1.218 225 L CA 0.310 55.327 54.840 0.295 0.000 0.878 225 L CB -0.182 42.007 42.059 0.217 0.000 1.127 225 L HN 0.582 nan 8.230 nan 0.000 0.492 226 K N 3.164 123.769 120.400 0.341 0.000 2.380 226 K HA 0.520 4.840 4.320 -0.000 0.000 0.243 226 K C -0.227 176.527 176.600 0.257 0.000 1.071 226 K CA -1.059 55.430 56.287 0.336 0.000 0.942 226 K CB 0.602 33.227 32.500 0.208 0.000 1.324 226 K HN 0.405 nan 8.250 nan 0.000 0.517 227 R N 1.339 121.982 120.500 0.238 0.000 2.811 227 R HA -0.024 4.316 4.340 -0.000 0.000 0.265 227 R C 1.429 177.812 176.300 0.138 0.000 1.026 227 R CA 0.124 56.306 56.100 0.138 0.000 1.142 227 R CB 0.129 30.485 30.300 0.093 0.000 1.027 227 R HN 0.655 nan 8.270 nan 0.000 0.465 228 N N 1.839 120.582 118.700 0.071 0.000 2.137 228 N HA -0.230 4.509 4.740 -0.000 0.000 0.190 228 N C 1.671 177.189 175.510 0.013 0.000 1.017 228 N CA 1.339 54.426 53.050 0.062 0.000 0.859 228 N CB 0.026 38.535 38.487 0.037 0.000 1.002 228 N HN 0.562 nan 8.380 nan 0.000 0.428 229 I N 0.634 121.161 120.570 -0.071 0.000 2.454 229 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 229 I C 1.955 177.954 176.117 -0.196 0.000 1.156 229 I CA 1.142 62.346 61.300 -0.161 0.000 1.433 229 I CB -0.160 37.696 38.000 -0.241 0.000 1.082 229 I HN 0.266 nan 8.210 nan 0.000 0.432 230 H N -0.162 118.925 119.070 0.029 0.000 2.343 230 H HA -0.147 4.408 4.556 -0.000 0.000 0.303 230 H C 1.991 177.340 175.328 0.034 0.000 1.068 230 H CA 1.447 57.513 56.048 0.030 0.000 1.359 230 H CB -0.424 29.368 29.762 0.050 0.000 1.402 230 H HN 0.484 nan 8.280 nan 0.000 0.515 231 Q N 0.704 120.606 119.800 0.169 0.000 2.045 231 Q HA -0.193 4.146 4.340 -0.000 0.000 0.206 231 Q C 2.030 178.064 176.000 0.056 0.000 0.991 231 Q CA 1.467 57.345 55.803 0.124 0.000 0.851 231 Q CB 0.249 29.071 28.738 0.139 0.000 0.911 231 Q HN 0.338 nan 8.270 nan 0.000 0.418 232 Q N -0.241 119.576 119.800 0.030 0.000 2.124 232 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 232 Q C 1.969 177.958 176.000 -0.019 0.000 0.977 232 Q CA 1.421 57.222 55.803 -0.004 0.000 0.850 232 Q CB -0.548 28.181 28.738 -0.015 0.000 0.901 232 Q HN 0.500 nan 8.270 nan 0.000 0.429 233 A N 0.676 123.489 122.820 -0.012 0.000 1.940 233 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 233 A C 2.229 179.797 177.584 -0.027 0.000 1.176 233 A CA 1.189 53.214 52.037 -0.019 0.000 0.631 233 A CB -0.630 18.372 19.000 0.003 0.000 0.814 233 A HN 0.328 nan 8.150 nan 0.000 0.446 234 L N -1.452 119.766 121.223 -0.008 0.000 2.072 234 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 234 L C 2.816 179.649 176.870 -0.062 0.000 1.079 234 L CA 1.244 56.072 54.840 -0.020 0.000 0.752 234 L CB -0.461 41.609 42.059 0.019 0.000 0.906 234 L HN 0.300 nan 8.230 nan 0.000 0.436 235 R N -0.250 120.207 120.500 -0.073 0.000 2.081 235 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 235 R C 2.258 178.464 176.300 -0.158 0.000 1.131 235 R CA 1.017 57.033 56.100 -0.141 0.000 0.960 235 R CB -0.253 29.982 30.300 -0.108 0.000 0.856 235 R HN 0.249 nan 8.270 nan 0.000 0.436 236 E N 0.797 120.937 120.200 -0.100 0.000 2.110 236 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 236 E C 1.922 178.469 176.600 -0.088 0.000 0.988 236 E CA 0.875 57.224 56.400 -0.085 0.000 0.804 236 E CB -0.061 29.603 29.700 -0.060 0.000 0.745 236 E HN 0.137 nan 8.360 nan 0.000 0.458 237 L N 0.563 121.734 121.223 -0.086 0.000 2.056 237 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 237 L C 2.490 179.348 176.870 -0.021 0.000 1.078 237 L CA 1.421 56.221 54.840 -0.067 0.000 0.749 237 L CB -0.613 41.403 42.059 -0.072 0.000 0.901 237 L HN 0.052 nan 8.230 nan 0.000 0.433 238 V N -2.392 117.465 119.914 -0.096 0.000 2.427 238 V HA -0.065 4.054 4.120 -0.000 0.000 0.248 238 V C 2.457 178.445 176.094 -0.178 0.000 1.051 238 V CA 1.384 63.594 62.300 -0.149 0.000 1.048 238 V CB -1.874 29.652 31.823 -0.495 0.000 0.666 238 V HN 0.391 nan 8.190 nan 0.000 0.456 239 A N 1.532 124.200 122.820 -0.252 0.000 2.066 239 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 239 A C 2.516 180.100 177.584 0.001 0.000 1.157 239 A CA 1.897 53.861 52.037 -0.122 0.000 0.670 239 A CB -0.843 18.073 19.000 -0.139 0.000 0.804 239 A HN 0.921 nan 8.150 nan 0.000 0.453 240 S N -1.592 114.078 115.700 -0.050 0.000 2.423 240 S HA 0.249 4.719 4.470 -0.000 0.000 0.231 240 S C 1.632 176.094 174.600 -0.230 0.000 1.014 240 S CA 1.415 59.581 58.200 -0.056 0.000 0.965 240 S CB -0.523 62.667 63.200 -0.016 0.000 0.785 240 S HN 1.888 nan 8.310 nan 0.000 0.495 241 G N 0.219 108.833 108.800 -0.309 0.000 2.176 241 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 241 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 241 G C -0.065 174.777 174.900 -0.097 0.000 0.986 241 G CA -0.154 44.618 45.100 -0.546 0.000 0.643 241 G HN 0.629 nan 8.290 nan 0.000 0.522 242 F N 2.704 122.592 119.950 -0.104 0.000 2.568 242 F HA 0.185 4.712 4.527 0.000 0.000 0.394 242 F C 1.294 177.109 175.800 0.024 0.000 1.032 242 F CA 0.679 58.660 58.000 -0.031 0.000 1.242 242 F CB 0.626 39.611 39.000 -0.026 0.000 0.966 242 F HN 0.274 nan 8.300 nan 0.000 0.560 243 N N 4.677 122.995 118.700 -0.637 0.000 2.235 243 N HA 0.048 4.788 4.740 -0.000 0.000 0.209 243 N C 0.283 175.542 175.510 -0.418 0.000 1.122 243 N CA 0.173 53.005 53.050 -0.364 0.000 0.845 243 N CB -0.060 38.306 38.487 -0.202 0.000 1.004 243 N HN 0.702 nan 8.380 nan 0.000 0.499 244 R N 0.053 120.031 120.500 -0.869 0.000 2.652 244 R HA 0.288 4.628 4.340 -0.000 0.000 0.372 244 R C -0.755 175.389 176.300 -0.261 0.000 1.104 244 R CA -0.192 55.633 56.100 -0.458 0.000 1.072 244 R CB 1.034 31.068 30.300 -0.443 0.000 1.367 244 R HN 0.038 nan 8.270 nan 0.000 0.577 245 V N 1.673 121.527 119.914 -0.100 0.000 2.555 245 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 245 V C -1.283 174.784 176.094 -0.044 0.000 1.038 245 V CA -0.712 61.541 62.300 -0.077 0.000 0.887 245 V CB 1.155 33.130 31.823 0.253 0.000 0.991 245 V HN 0.230 nan 8.190 nan 0.000 0.434 246 F N 3.660 123.464 119.950 -0.244 0.000 2.664 246 F HA 0.594 5.121 4.527 -0.000 0.000 0.317 246 F C -0.759 174.464 175.800 -0.961 0.000 1.108 246 F CA -1.480 56.063 58.000 -0.762 0.000 0.957 246 F CB 1.462 40.145 39.000 -0.528 0.000 1.365 246 F HN 0.472 nan 8.300 nan 0.000 0.475 247 L N 1.847 122.441 121.223 -1.047 0.000 2.534 247 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 247 L C -0.001 176.960 176.870 0.151 0.000 1.178 247 L CA 0.501 55.020 54.840 -0.535 0.000 0.907 247 L CB -0.097 41.731 42.059 -0.384 0.000 1.164 247 L HN 0.968 nan 8.230 nan 0.000 0.482 248 G N 1.936 110.876 108.800 0.234 0.000 2.704 248 G HA2 0.296 4.256 3.960 -0.000 0.000 0.279 248 G HA3 0.296 4.256 3.960 -0.000 0.000 0.279 248 G C 0.517 175.584 174.900 0.278 0.000 1.510 248 G CA 0.244 45.524 45.100 0.299 0.000 1.144 248 G HN 0.704 nan 8.290 nan 0.000 0.564 249 T N -0.485 114.202 114.554 0.222 0.000 2.904 249 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 249 T C 1.170 175.924 174.700 0.089 0.000 1.059 249 T CA 1.163 63.368 62.100 0.176 0.000 1.137 249 T CB -0.131 68.786 68.868 0.081 0.000 0.879 249 T HN 0.644 nan 8.240 nan 0.000 0.467 250 D N 0.968 121.434 120.400 0.110 0.000 2.751 250 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 250 D C -0.149 176.283 176.300 0.220 0.000 1.149 250 D CA 0.682 54.776 54.000 0.156 0.000 0.682 250 D CB -1.786 38.990 40.800 -0.040 0.000 1.068 250 D HN 0.562 nan 8.370 nan 0.000 0.429 251 S N -0.390 115.422 115.700 0.186 0.000 2.544 251 S HA 0.437 4.906 4.470 -0.000 0.000 0.290 251 S C 0.199 174.996 174.600 0.329 0.000 1.276 251 S CA 0.486 58.806 58.200 0.199 0.000 1.075 251 S CB 0.395 63.694 63.200 0.165 0.000 0.849 251 S HN 0.714 nan 8.310 nan 0.000 0.494 252 A N 7.073 130.065 122.820 0.286 0.000 3.156 252 A HA 0.492 4.812 4.320 -0.000 0.000 0.311 252 A C -2.899 174.721 177.584 0.060 0.000 1.129 252 A CA -1.194 50.942 52.037 0.165 0.000 0.809 252 A CB 0.861 19.922 19.000 0.103 0.000 1.257 252 A HN 0.633 nan 8.150 nan 0.000 0.491 253 P HA 0.306 nan 4.420 nan 0.000 0.276 253 P C -0.864 176.195 177.300 -0.401 0.000 1.235 253 P CA 0.565 63.553 63.100 -0.186 0.000 0.772 253 P CB 0.674 32.069 31.700 -0.509 0.000 0.871 254 H N 0.620 119.687 119.070 -0.006 0.000 2.747 254 H HA 0.466 5.022 4.556 -0.000 0.000 0.371 254 H C 0.048 175.380 175.328 0.007 0.000 1.161 254 H CA -0.865 55.185 56.048 0.003 0.000 1.167 254 H CB 2.321 32.102 29.762 0.032 0.000 1.732 254 H HN 0.480 nan 8.280 nan 0.000 0.544 255 A N 1.508 124.401 122.820 0.123 0.000 2.466 255 A HA 0.020 4.340 4.320 -0.000 0.000 0.238 255 A C 1.772 179.433 177.584 0.128 0.000 1.074 255 A CA 0.025 52.119 52.037 0.095 0.000 0.774 255 A CB 0.213 19.266 19.000 0.089 0.000 1.015 255 A HN 0.943 nan 8.150 nan 0.000 0.498 256 R N 0.211 120.775 120.500 0.108 0.000 2.103 256 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 256 R C 1.074 177.338 176.300 -0.060 0.000 1.142 256 R CA 2.462 58.596 56.100 0.058 0.000 0.960 256 R CB -0.368 29.915 30.300 -0.029 0.000 0.858 256 R HN 0.938 nan 8.270 nan 0.000 0.439 257 H N -0.948 118.164 119.070 0.070 0.000 2.547 257 H HA 0.162 4.718 4.556 -0.000 0.000 0.266 257 H C 1.557 176.898 175.328 0.021 0.000 0.988 257 H CA 0.511 56.582 56.048 0.038 0.000 1.147 257 H CB 0.374 30.153 29.762 0.029 0.000 1.365 257 H HN 0.206 nan 8.280 nan 0.000 0.589 258 R N -0.022 120.545 120.500 0.111 0.000 2.210 258 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 258 R C 1.444 177.734 176.300 -0.017 0.000 1.010 258 R CA 0.406 56.538 56.100 0.053 0.000 1.008 258 R CB 0.348 30.699 30.300 0.084 0.000 0.923 258 R HN 0.103 nan 8.270 nan 0.000 0.469 259 K N 1.097 121.488 120.400 -0.015 0.000 2.044 259 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 259 K C 0.588 177.082 176.600 -0.176 0.000 1.049 259 K CA 1.115 57.331 56.287 -0.119 0.000 0.945 259 K CB 0.133 32.539 32.500 -0.156 0.000 0.724 259 K HN 0.212 nan 8.250 nan 0.000 0.440 260 E N 2.171 122.284 120.200 -0.145 0.000 2.341 260 E HA 0.062 4.412 4.350 -0.000 0.000 0.279 260 E C -0.319 176.255 176.600 -0.043 0.000 1.395 260 E CA -0.345 55.976 56.400 -0.131 0.000 1.648 260 E CB 0.311 29.916 29.700 -0.157 0.000 1.524 260 E HN 0.176 nan 8.360 nan 0.000 0.462 261 S N -0.968 114.705 115.700 -0.045 0.000 2.806 261 S HA 0.246 4.715 4.470 -0.000 0.000 0.315 261 S C 1.267 175.840 174.600 -0.043 0.000 1.127 261 S CA -0.414 57.779 58.200 -0.013 0.000 0.918 261 S CB 1.348 64.547 63.200 -0.002 0.000 1.240 261 S HN 0.173 nan 8.310 nan 0.000 0.552 262 S N -1.321 114.359 115.700 -0.033 0.000 2.474 262 S HA -0.007 4.463 4.470 -0.000 0.000 0.235 262 S C 0.703 175.261 174.600 -0.070 0.000 0.997 262 S CA 0.401 58.573 58.200 -0.048 0.000 0.949 262 S CB -0.940 62.241 63.200 -0.033 0.000 0.766 262 S HN 0.924 nan 8.310 nan 0.000 0.517 263 C N 2.313 121.569 119.300 -0.072 0.000 3.123 263 C HA 0.701 5.161 4.460 -0.000 0.000 0.284 263 C C 0.671 175.601 174.990 -0.101 0.000 1.076 263 C CA -0.711 58.252 59.018 -0.093 0.000 1.416 263 C CB -0.378 27.323 27.740 -0.066 0.000 1.841 263 C HN 0.579 nan 8.230 nan 0.000 0.501 264 G N 3.345 112.056 108.800 -0.149 0.000 2.403 264 G HA2 0.434 4.394 3.960 -0.000 0.000 0.259 264 G HA3 0.434 4.394 3.960 -0.000 0.000 0.259 264 G C 0.227 175.087 174.900 -0.068 0.000 1.244 264 G CA -0.047 44.975 45.100 -0.131 0.000 0.849 264 G HN 0.934 nan 8.290 nan 0.000 0.532 265 C N 1.484 120.700 119.300 -0.141 0.000 2.644 265 C HA 0.545 5.005 4.460 -0.000 0.000 0.417 265 C C 1.330 176.207 174.990 -0.189 0.000 1.304 265 C CA -0.498 58.349 59.018 -0.285 0.000 2.035 265 C CB -0.187 27.046 27.740 -0.846 0.000 2.673 265 C HN 0.915 nan 8.230 nan 0.000 0.602 266 A N 2.637 125.380 122.820 -0.127 0.000 2.425 266 A HA 0.643 4.963 4.320 -0.000 0.000 0.249 266 A C 0.571 178.095 177.584 -0.101 0.000 1.084 266 A CA 0.533 52.395 52.037 -0.291 0.000 0.781 266 A CB -0.235 18.471 19.000 -0.488 0.000 1.019 266 A HN 2.048 nan 8.150 nan 0.000 0.490 267 G N -0.006 108.774 108.800 -0.034 0.000 2.542 267 G HA2 0.298 4.258 3.960 -0.000 0.000 0.391 267 G HA3 0.298 4.258 3.960 -0.000 0.000 0.391 267 G C -0.878 174.131 174.900 0.180 0.000 1.551 267 G CA -0.498 44.681 45.100 0.132 0.000 0.946 267 G HN 1.132 nan 8.290 nan 0.000 0.662 268 C N 2.496 121.861 119.300 0.108 0.000 2.295 268 C HA 0.559 5.019 4.460 -0.000 0.000 0.331 268 C C 0.448 175.543 174.990 0.176 0.000 1.280 268 C CA -0.570 58.520 59.018 0.120 0.000 1.746 268 C CB 0.198 27.863 27.740 -0.124 0.000 2.328 268 C HN 0.664 nan 8.230 nan 0.000 0.521 269 F N 5.796 125.804 119.950 0.098 0.000 2.566 269 F HA 0.252 4.779 4.527 -0.000 0.000 0.349 269 F C 0.997 176.844 175.800 0.079 0.000 1.245 269 F CA -0.691 57.344 58.000 0.060 0.000 1.169 269 F CB -0.103 38.919 39.000 0.036 0.000 1.470 269 F HN 0.726 nan 8.300 nan 0.000 0.634 270 N N 2.959 121.503 118.700 -0.260 0.000 2.184 270 N HA 0.131 4.870 4.740 -0.000 0.000 0.206 270 N C 1.368 176.718 175.510 -0.268 0.000 1.151 270 N CA 0.516 53.429 53.050 -0.229 0.000 0.878 270 N CB -0.385 37.851 38.487 -0.418 0.000 1.014 270 N HN 0.334 nan 8.380 nan 0.000 0.512 271 A N 1.814 124.369 122.820 -0.441 0.000 1.908 271 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 271 A C -0.121 177.407 177.584 -0.094 0.000 1.181 271 A CA 1.381 53.303 52.037 -0.192 0.000 0.627 271 A CB -1.560 17.388 19.000 -0.086 0.000 0.818 271 A HN 0.288 nan 8.150 nan 0.000 0.445 272 P HA -0.122 nan 4.420 nan 0.000 0.216 272 P C 1.252 178.584 177.300 0.052 0.000 1.150 272 P CA 2.190 65.270 63.100 -0.034 0.000 0.843 272 P CB -0.173 31.390 31.700 -0.228 0.000 0.787 273 T N -5.904 108.664 114.554 0.024 0.000 3.040 273 T HA 0.490 4.840 4.350 -0.000 0.000 0.266 273 T C 1.625 176.407 174.700 0.136 0.000 1.005 273 T CA 0.317 62.475 62.100 0.096 0.000 0.906 273 T CB -0.349 68.576 68.868 0.095 0.000 1.082 273 T HN -0.048 nan 8.240 nan 0.000 0.531 274 A N 1.774 124.668 122.820 0.124 0.000 1.898 274 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 274 A C 2.139 179.835 177.584 0.185 0.000 1.181 274 A CA 1.245 53.314 52.037 0.052 0.000 0.620 274 A CB -0.752 18.283 19.000 0.060 0.000 0.819 274 A HN 0.424 nan 8.150 nan 0.000 0.442 275 L N 0.085 121.533 121.223 0.376 0.000 2.056 275 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 275 L C 2.407 179.508 176.870 0.385 0.000 1.078 275 L CA 2.282 57.422 54.840 0.499 0.000 0.749 275 L CB -1.067 41.183 42.059 0.318 0.000 0.901 275 L HN 0.296 nan 8.230 nan 0.000 0.433 276 G N -1.697 107.254 108.800 0.252 0.000 2.422 276 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 276 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 276 G C 1.556 176.563 174.900 0.179 0.000 1.146 276 G CA 0.903 46.136 45.100 0.221 0.000 0.769 276 G HN 0.484 nan 8.290 nan 0.000 0.547 277 S N -0.061 115.723 115.700 0.139 0.000 2.355 277 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 277 S C 2.007 176.658 174.600 0.084 0.000 1.031 277 S CA 0.957 59.196 58.200 0.066 0.000 0.993 277 S CB -0.499 62.716 63.200 0.025 0.000 0.859 277 S HN 0.543 nan 8.310 nan 0.000 0.453 278 Y N 1.876 122.298 120.300 0.203 0.000 2.128 278 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 278 Y C 2.809 178.775 175.900 0.110 0.000 1.154 278 Y CA 0.758 59.033 58.100 0.293 0.000 1.149 278 Y CB -0.566 38.221 38.460 0.544 0.000 0.976 278 Y HN 0.288 nan 8.280 nan 0.000 0.505 279 A N -0.174 122.580 122.820 -0.109 0.000 1.892 279 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 279 A C 2.236 179.529 177.584 -0.486 0.000 1.188 279 A CA 2.518 53.989 52.037 -0.943 0.000 0.631 279 A CB -1.358 16.884 19.000 -1.264 0.000 0.822 279 A HN 0.438 nan 8.150 nan 0.000 0.447 280 T N -0.491 114.015 114.554 -0.081 0.000 2.720 280 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 280 T C 1.880 176.611 174.700 0.051 0.000 1.037 280 T CA 1.596 63.769 62.100 0.123 0.000 1.144 280 T CB -0.424 68.539 68.868 0.159 0.000 0.864 280 T HN 0.180 nan 8.240 nan 0.000 0.444 281 V N 0.603 120.543 119.914 0.043 0.000 2.295 281 V HA -0.118 4.001 4.120 -0.000 0.000 0.246 281 V C 2.093 178.152 176.094 -0.059 0.000 1.049 281 V CA 1.646 63.937 62.300 -0.015 0.000 1.024 281 V CB -0.750 31.057 31.823 -0.027 0.000 0.648 281 V HN 0.400 nan 8.190 nan 0.000 0.447 282 F N 0.431 120.314 119.950 -0.112 0.000 2.134 282 F HA -0.170 4.357 4.527 0.000 0.000 0.299 282 F C 2.523 178.265 175.800 -0.097 0.000 1.097 282 F CA 2.073 60.008 58.000 -0.108 0.000 1.264 282 F CB -0.340 38.573 39.000 -0.146 0.000 1.001 282 F HN 0.191 nan 8.300 nan 0.000 0.479 283 E N 0.454 120.681 120.200 0.045 0.000 2.031 283 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 283 E C 2.058 178.697 176.600 0.066 0.000 0.994 283 E CA 1.472 57.913 56.400 0.069 0.000 0.800 283 E CB -0.136 29.668 29.700 0.174 0.000 0.752 283 E HN 0.466 nan 8.360 nan 0.000 0.447 284 E N -0.384 119.846 120.200 0.049 0.000 2.130 284 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 284 E C 1.631 178.232 176.600 0.002 0.000 0.998 284 E CA 1.076 57.490 56.400 0.023 0.000 0.806 284 E CB 0.001 29.704 29.700 0.004 0.000 0.738 284 E HN 0.322 nan 8.360 nan 0.000 0.459 285 M N 0.659 120.246 119.600 -0.022 0.000 2.568 285 M HA 0.036 4.515 4.480 -0.000 0.000 0.226 285 M C -0.183 176.121 176.300 0.006 0.000 1.148 285 M CA 0.227 55.505 55.300 -0.037 0.000 1.007 285 M CB -0.508 32.019 32.600 -0.121 0.000 1.651 285 M HN -0.014 nan 8.290 nan 0.000 0.488 286 N N 1.263 119.981 118.700 0.030 0.000 2.725 286 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 286 N C 0.159 175.708 175.510 0.064 0.000 1.031 286 N CA 0.945 54.021 53.050 0.044 0.000 0.720 286 N CB -1.290 37.218 38.487 0.035 0.000 0.930 286 N HN 0.553 nan 8.380 nan 0.000 0.543 287 A N -0.797 122.082 122.820 0.097 0.000 2.538 287 A HA 0.335 4.655 4.320 -0.000 0.000 0.276 287 A C 1.437 179.173 177.584 0.254 0.000 0.908 287 A CA -0.411 51.733 52.037 0.177 0.000 1.042 287 A CB 0.180 19.314 19.000 0.223 0.000 1.218 287 A HN 0.193 nan 8.150 nan 0.000 0.517 288 L N 0.362 121.664 121.223 0.133 0.000 2.261 288 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 288 L C 2.979 179.881 176.870 0.053 0.000 1.114 288 L CA 1.640 56.525 54.840 0.076 0.000 0.777 288 L CB -0.139 41.900 42.059 -0.034 0.000 0.910 288 L HN 0.772 nan 8.230 nan 0.000 0.440 289 Q N -0.545 119.221 119.800 -0.057 0.000 2.364 289 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 289 Q C 1.004 176.907 176.000 -0.162 0.000 0.977 289 Q CA 1.476 57.185 55.803 -0.158 0.000 0.885 289 Q CB -0.309 28.266 28.738 -0.271 0.000 0.941 289 Q HN 0.595 nan 8.270 nan 0.000 0.464 290 H N -1.131 118.055 119.070 0.194 0.000 2.586 290 H HA 0.116 4.672 4.556 -0.000 0.000 0.273 290 H C 1.084 176.468 175.328 0.093 0.000 0.997 290 H CA -0.198 55.979 56.048 0.215 0.000 1.177 290 H CB -0.076 29.890 29.762 0.341 0.000 1.471 290 H HN 0.208 nan 8.280 nan 0.000 0.538 291 F N 2.486 122.305 119.950 -0.218 0.000 2.075 291 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 291 F C 2.451 178.042 175.800 -0.348 0.000 1.113 291 F CA 1.769 59.304 58.000 -0.775 0.000 1.218 291 F CB -0.041 38.568 39.000 -0.652 0.000 0.984 291 F HN 0.112 nan 8.300 nan 0.000 0.472 292 E N 0.098 120.136 120.200 -0.271 0.000 2.085 292 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 292 E C 2.243 178.732 176.600 -0.185 0.000 0.994 292 E CA 1.263 57.496 56.400 -0.278 0.000 0.801 292 E CB -0.373 29.281 29.700 -0.078 0.000 0.743 292 E HN 0.460 nan 8.360 nan 0.000 0.453 293 A N 0.573 123.364 122.820 -0.048 0.000 1.877 293 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 293 A C 2.028 179.622 177.584 0.016 0.000 1.186 293 A CA 1.316 53.358 52.037 0.010 0.000 0.620 293 A CB -0.973 18.081 19.000 0.090 0.000 0.822 293 A HN 0.530 nan 8.150 nan 0.000 0.443 294 F N 0.636 120.520 119.950 -0.110 0.000 2.091 294 F HA -0.291 4.236 4.527 -0.001 0.000 0.299 294 F C 2.347 178.068 175.800 -0.132 0.000 1.103 294 F CA 2.041 59.999 58.000 -0.070 0.000 1.228 294 F CB -0.505 38.466 39.000 -0.048 0.000 0.984 294 F HN 0.308 nan 8.300 nan 0.000 0.477 295 C N -0.862 118.284 119.300 -0.257 0.000 2.475 295 C HA 0.047 4.507 4.460 -0.000 0.000 0.279 295 C C 2.345 177.254 174.990 -0.135 0.000 1.322 295 C CA 1.272 60.111 59.018 -0.299 0.000 1.734 295 C CB -0.880 26.550 27.740 -0.517 0.000 2.005 295 C HN 0.550 nan 8.230 nan 0.000 0.495 296 S N -1.239 114.382 115.700 -0.132 0.000 2.787 296 S HA 0.204 4.674 4.470 -0.000 0.000 0.255 296 S C 0.914 175.482 174.600 -0.053 0.000 1.051 296 S CA 0.046 58.204 58.200 -0.070 0.000 1.124 296 S CB 0.618 63.748 63.200 -0.117 0.000 1.104 296 S HN 0.371 nan 8.310 nan 0.000 0.623 297 V N 1.071 120.940 119.914 -0.076 0.000 3.165 297 V HA 0.140 4.260 4.120 -0.000 0.000 0.231 297 V C 1.455 177.466 176.094 -0.137 0.000 1.365 297 V CA 0.234 62.486 62.300 -0.080 0.000 1.286 297 V CB -0.296 31.501 31.823 -0.043 0.000 1.081 297 V HN 0.226 nan 8.190 nan 0.000 0.477 298 N N 1.959 120.572 118.700 -0.145 0.000 2.142 298 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 298 N C 1.874 177.097 175.510 -0.478 0.000 1.023 298 N CA 1.764 54.726 53.050 -0.148 0.000 0.852 298 N CB -0.647 37.858 38.487 0.031 0.000 0.998 298 N HN 0.482 nan 8.380 nan 0.000 0.424 299 G N 2.128 110.317 108.800 -1.019 0.000 2.511 299 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 299 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 299 G C -0.768 173.329 174.900 -1.338 0.000 1.218 299 G CA 0.752 44.491 45.100 -2.267 0.000 0.788 299 G HN 0.320 nan 8.290 nan 0.000 0.560 300 P HA -0.145 nan 4.420 nan 0.000 0.216 300 P C 1.838 179.019 177.300 -0.198 0.000 1.153 300 P CA 1.703 64.636 63.100 -0.278 0.000 0.858 300 P CB -0.097 31.568 31.700 -0.058 0.000 0.789 301 Q N -1.711 117.973 119.800 -0.193 0.000 2.084 301 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 301 Q C 2.003 177.939 176.000 -0.107 0.000 0.978 301 Q CA 1.346 57.079 55.803 -0.117 0.000 0.844 301 Q CB -0.618 28.070 28.738 -0.084 0.000 0.898 301 Q HN 0.110 nan 8.270 nan 0.000 0.426 302 F N -0.134 119.646 119.950 -0.283 0.000 2.102 302 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 302 F C 1.406 177.064 175.800 -0.236 0.000 1.105 302 F CA 1.417 59.276 58.000 -0.236 0.000 1.239 302 F CB -0.295 38.581 39.000 -0.208 0.000 0.991 302 F HN 0.124 nan 8.300 nan 0.000 0.474 303 Y N 0.474 120.590 120.300 -0.307 0.000 2.616 303 Y HA 0.164 4.714 4.550 -0.000 0.000 0.296 303 Y C 1.881 177.680 175.900 -0.168 0.000 1.154 303 Y CA 0.689 58.652 58.100 -0.227 0.000 1.325 303 Y CB -0.648 37.699 38.460 -0.188 0.000 1.007 303 Y HN 0.214 nan 8.280 nan 0.000 0.542 304 G N 0.732 109.497 108.800 -0.057 0.000 2.225 304 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.264 304 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.264 304 G C -0.309 174.590 174.900 -0.002 0.000 1.060 304 G CA 0.172 45.242 45.100 -0.049 0.000 0.833 304 G HN 0.281 nan 8.290 nan 0.000 0.498 305 L N -0.393 120.839 121.223 0.016 0.000 2.322 305 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 305 L C -1.846 175.025 176.870 0.001 0.000 1.012 305 L CA -2.700 52.156 54.840 0.027 0.000 0.815 305 L CB 1.676 43.787 42.059 0.087 0.000 1.295 305 L HN -0.119 nan 8.230 nan 0.000 0.438 306 P HA 0.066 nan 4.420 nan 0.000 0.269 306 P C -0.667 176.621 177.300 -0.019 0.000 1.215 306 P CA -0.388 62.700 63.100 -0.021 0.000 0.780 306 P CB 0.521 32.204 31.700 -0.029 0.000 0.898 307 V N -0.381 119.513 119.914 -0.032 0.000 2.881 307 V HA 0.265 4.385 4.120 -0.000 0.000 0.303 307 V C 0.456 176.504 176.094 -0.076 0.000 1.070 307 V CA -0.768 61.506 62.300 -0.045 0.000 1.074 307 V CB 0.004 31.796 31.823 -0.052 0.000 1.012 307 V HN 0.344 nan 8.190 nan 0.000 0.482 308 N N 2.782 121.419 118.700 -0.106 0.000 2.441 308 N HA 0.076 4.815 4.740 -0.000 0.000 0.251 308 N C 0.283 175.649 175.510 -0.239 0.000 1.242 308 N CA 0.560 53.515 53.050 -0.158 0.000 0.898 308 N CB 0.789 39.170 38.487 -0.176 0.000 1.100 308 N HN 1.030 nan 8.380 nan 0.000 0.443 309 D N -2.285 117.977 120.400 -0.229 0.000 2.402 309 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 309 D C 0.172 176.265 176.300 -0.345 0.000 1.128 309 D CA -0.267 53.586 54.000 -0.245 0.000 0.833 309 D CB -0.180 40.562 40.800 -0.096 0.000 0.971 309 D HN 0.431 nan 8.370 nan 0.000 0.503 310 T N -2.849 111.441 114.554 -0.440 0.000 2.938 310 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 310 T C -0.419 173.795 174.700 -0.811 0.000 1.028 310 T CA -0.836 61.017 62.100 -0.412 0.000 1.005 310 T CB 1.250 70.031 68.868 -0.145 0.000 1.157 310 T HN -0.066 nan 8.240 nan 0.000 0.550 311 F N 0.150 120.083 119.950 -0.027 0.000 2.577 311 F HA 0.735 5.262 4.527 -0.000 0.000 0.318 311 F C 0.055 175.836 175.800 -0.032 0.000 1.065 311 F CA -1.353 56.629 58.000 -0.029 0.000 0.929 311 F CB 1.853 40.843 39.000 -0.017 0.000 1.237 311 F HN 0.793 nan 8.300 nan 0.000 0.468 312 I N -1.787 118.855 120.570 0.119 0.000 3.108 312 I HA 0.758 4.927 4.170 -0.000 0.000 0.312 312 I C -1.409 174.764 176.117 0.093 0.000 1.095 312 I CA -0.879 60.459 61.300 0.065 0.000 1.000 312 I CB 2.634 40.625 38.000 -0.014 0.000 1.229 312 I HN 0.521 nan 8.210 nan 0.000 0.454 313 E N 2.079 122.327 120.200 0.079 0.000 2.256 313 E HA 0.666 5.016 4.350 -0.000 0.000 0.267 313 E C -1.643 175.030 176.600 0.122 0.000 0.892 313 E CA -0.817 55.643 56.400 0.101 0.000 0.775 313 E CB 3.061 32.815 29.700 0.090 0.000 1.207 313 E HN 0.453 nan 8.360 nan 0.000 0.420 314 L N 2.326 123.653 121.223 0.174 0.000 2.341 314 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 314 L C -0.962 176.146 176.870 0.396 0.000 1.005 314 L CA -0.952 54.049 54.840 0.269 0.000 0.818 314 L CB 1.804 44.004 42.059 0.236 0.000 1.259 314 L HN 0.254 nan 8.230 nan 0.000 0.418 315 V N 2.142 122.254 119.914 0.330 0.000 2.513 315 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 315 V C 0.348 176.426 176.094 -0.026 0.000 1.035 315 V CA -0.806 61.597 62.300 0.171 0.000 0.889 315 V CB 1.587 33.446 31.823 0.059 0.000 0.988 315 V HN 0.666 nan 8.190 nan 0.000 0.440 316 R N 2.921 123.130 120.500 -0.484 0.000 4.164 316 R HA 0.201 4.541 4.340 -0.000 0.000 0.195 316 R C -0.208 175.813 176.300 -0.464 0.000 1.712 316 R CA 0.125 55.627 56.100 -0.998 0.000 1.457 316 R CB -0.128 29.363 30.300 -1.349 0.000 1.387 316 R HN 0.787 nan 8.270 nan 0.000 0.785 317 E N 1.150 121.187 120.200 -0.272 0.000 2.210 317 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 317 E C -1.033 175.494 176.600 -0.122 0.000 0.883 317 E CA -0.730 55.575 56.400 -0.159 0.000 0.761 317 E CB 1.989 31.639 29.700 -0.084 0.000 1.156 317 E HN 0.346 nan 8.360 nan 0.000 0.412 318 E N 2.563 122.699 120.200 -0.107 0.000 2.059 318 E HA -0.037 4.313 4.350 -0.000 0.000 0.262 318 E C -0.420 176.159 176.600 -0.035 0.000 1.230 318 E CA 0.254 56.611 56.400 -0.071 0.000 0.951 318 E CB 0.401 30.061 29.700 -0.066 0.000 1.038 318 E HN 0.147 nan 8.360 nan 0.000 0.425 319 Q N 3.033 122.825 119.800 -0.014 0.000 2.340 319 Q HA 0.116 4.456 4.340 -0.000 0.000 0.259 319 Q C -0.522 175.484 176.000 0.010 0.000 0.964 319 Q CA -0.386 55.422 55.803 0.007 0.000 0.900 319 Q CB 1.261 30.016 28.738 0.028 0.000 1.228 319 Q HN 0.510 nan 8.270 nan 0.000 0.449 320 Q N 1.585 121.389 119.800 0.007 0.000 2.327 320 Q HA 0.242 4.582 4.340 -0.000 0.000 0.254 320 Q C -0.452 175.555 176.000 0.012 0.000 0.952 320 Q CA -0.243 55.562 55.803 0.003 0.000 0.884 320 Q CB 1.493 30.231 28.738 -0.000 0.000 1.224 320 Q HN 0.387 nan 8.270 nan 0.000 0.422 321 V N 2.024 121.938 119.914 0.001 0.000 2.546 321 V HA 0.230 4.349 4.120 -0.000 0.000 0.284 321 V C 0.301 176.398 176.094 0.006 0.000 1.050 321 V CA -0.507 61.795 62.300 0.003 0.000 0.981 321 V CB 1.150 32.957 31.823 -0.026 0.000 0.990 321 V HN 0.891 nan 8.190 nan 0.000 0.474 322 A N 3.866 126.701 122.820 0.026 0.000 2.520 322 A HA 0.173 4.493 4.320 -0.000 0.000 0.235 322 A C 1.298 178.887 177.584 0.008 0.000 1.065 322 A CA -0.131 51.924 52.037 0.031 0.000 0.764 322 A CB 0.097 19.135 19.000 0.064 0.000 1.002 322 A HN 0.903 nan 8.150 nan 0.000 0.502 323 E N 0.435 120.638 120.200 0.004 0.000 2.077 323 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 323 E C 0.851 177.442 176.600 -0.016 0.000 0.989 323 E CA 1.685 58.077 56.400 -0.014 0.000 0.800 323 E CB -0.146 29.550 29.700 -0.006 0.000 0.746 323 E HN 0.838 nan 8.360 nan 0.000 0.452 324 S N -1.144 114.563 115.700 0.012 0.000 2.625 324 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 324 S C -0.628 174.004 174.600 0.054 0.000 1.161 324 S CA -0.954 57.260 58.200 0.022 0.000 0.820 324 S CB 1.556 64.768 63.200 0.020 0.000 1.137 324 S HN 0.020 nan 8.310 nan 0.000 0.470 325 I N 1.429 122.037 120.570 0.063 0.000 2.447 325 I HA 0.595 4.765 4.170 -0.000 0.000 0.287 325 I C 0.421 176.580 176.117 0.070 0.000 1.023 325 I CA -0.932 60.423 61.300 0.093 0.000 1.083 325 I CB 1.781 39.850 38.000 0.116 0.000 1.245 325 I HN 0.989 nan 8.210 nan 0.000 0.434 326 A N 7.417 130.283 122.820 0.076 0.000 2.531 326 A HA 0.566 4.886 4.320 -0.000 0.000 0.236 326 A C -0.335 177.279 177.584 0.051 0.000 1.062 326 A CA 0.454 52.526 52.037 0.059 0.000 0.760 326 A CB 0.231 19.265 19.000 0.057 0.000 0.995 326 A HN 0.698 nan 8.150 nan 0.000 0.501 327 L N 0.729 121.974 121.223 0.037 0.000 2.230 327 L HA 0.439 4.778 4.340 -0.000 0.000 0.255 327 L C 1.451 178.337 176.870 0.028 0.000 1.039 327 L CA -0.753 54.103 54.840 0.026 0.000 0.846 327 L CB 1.397 43.463 42.059 0.013 0.000 1.419 327 L HN 0.776 nan 8.230 nan 0.000 0.435 328 T N -1.671 112.896 114.554 0.022 0.000 2.821 328 T HA -0.058 4.291 4.350 -0.000 0.000 0.267 328 T C -0.026 174.686 174.700 0.020 0.000 1.046 328 T CA 1.146 63.258 62.100 0.020 0.000 1.139 328 T CB -0.149 68.729 68.868 0.017 0.000 0.871 328 T HN 0.429 nan 8.240 nan 0.000 0.454 329 D N -0.180 120.233 120.400 0.022 0.000 2.738 329 D HA 0.447 5.087 4.640 -0.000 0.000 0.237 329 D C -0.667 175.656 176.300 0.040 0.000 1.123 329 D CA -0.305 53.709 54.000 0.025 0.000 0.856 329 D CB 1.425 42.235 40.800 0.016 0.000 1.552 329 D HN -0.076 nan 8.370 nan 0.000 0.480 330 D N -0.107 120.325 120.400 0.053 0.000 4.658 330 D HA -0.163 4.476 4.640 -0.000 0.000 0.304 330 D C -0.837 175.512 176.300 0.081 0.000 2.363 330 D CA 1.523 55.582 54.000 0.097 0.000 1.179 330 D CB -0.558 40.322 40.800 0.132 0.000 1.091 330 D HN 0.471 nan 8.370 nan 0.000 1.274 331 T N -2.208 112.402 114.554 0.093 0.000 2.831 331 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 331 T C -0.837 173.887 174.700 0.040 0.000 1.070 331 T CA -0.870 61.265 62.100 0.058 0.000 1.010 331 T CB 1.515 70.418 68.868 0.058 0.000 1.264 331 T HN 0.559 nan 8.240 nan 0.000 0.532 332 L N 1.394 122.626 121.223 0.016 0.000 2.349 332 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 332 L C -1.104 175.782 176.870 0.026 0.000 0.996 332 L CA -0.830 54.004 54.840 -0.010 0.000 0.825 332 L CB 1.743 43.729 42.059 -0.122 0.000 1.243 332 L HN 0.681 nan 8.230 nan 0.000 0.412 333 V N 7.535 127.463 119.914 0.023 0.000 2.364 333 V HA 0.449 4.569 4.120 -0.000 0.000 0.272 333 V C -1.891 174.224 176.094 0.035 0.000 1.036 333 V CA -1.297 60.957 62.300 -0.076 0.000 0.880 333 V CB 0.936 32.508 31.823 -0.418 0.000 0.991 333 V HN 0.707 nan 8.190 nan 0.000 0.460 334 P HA 0.120 nan 4.420 nan 0.000 0.274 334 P C -0.308 177.040 177.300 0.080 0.000 1.231 334 P CA -0.511 62.661 63.100 0.121 0.000 0.790 334 P CB 0.572 32.273 31.700 0.002 0.000 0.951 335 F N 4.257 124.192 119.950 -0.024 0.000 2.623 335 F HA -0.051 4.475 4.527 -0.001 0.000 0.386 335 F C 1.146 176.942 175.800 -0.007 0.000 1.068 335 F CA 0.455 58.456 58.000 0.002 0.000 1.265 335 F CB -0.515 38.478 39.000 -0.011 0.000 1.026 335 F HN 0.287 nan 8.300 nan 0.000 0.568 336 L N 3.823 124.741 121.223 -0.508 0.000 3.898 336 L HA -0.251 4.089 4.340 -0.000 0.000 0.407 336 L C 0.599 177.362 176.870 -0.178 0.000 1.207 336 L CA 0.121 54.728 54.840 -0.388 0.000 0.931 336 L CB -2.439 39.350 42.059 -0.450 0.000 2.014 336 L HN 0.872 nan 8.230 nan 0.000 0.858 337 A N 0.258 122.996 122.820 -0.138 0.000 2.531 337 A HA 0.444 4.764 4.320 -0.000 0.000 0.236 337 A C 1.687 179.227 177.584 -0.074 0.000 1.062 337 A CA 0.990 52.971 52.037 -0.094 0.000 0.760 337 A CB 0.269 19.200 19.000 -0.115 0.000 0.995 337 A HN 1.583 nan 8.150 nan 0.000 0.501 338 G N 1.070 109.842 108.800 -0.047 0.000 2.175 338 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 338 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 338 G C 0.188 175.068 174.900 -0.034 0.000 0.979 338 G CA 1.083 46.164 45.100 -0.032 0.000 0.663 338 G HN 1.001 nan 8.290 nan 0.000 0.533 339 E N -0.083 120.089 120.200 -0.047 0.000 2.267 339 E HA 0.673 5.023 4.350 -0.000 0.000 0.258 339 E C 0.394 176.974 176.600 -0.034 0.000 1.074 339 E CA -0.055 56.318 56.400 -0.046 0.000 0.915 339 E CB 0.692 30.349 29.700 -0.072 0.000 1.186 339 E HN 0.096 nan 8.360 nan 0.000 0.439 340 T N 0.797 115.334 114.554 -0.029 0.000 2.806 340 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 340 T C -0.572 174.114 174.700 -0.024 0.000 0.966 340 T CA -0.645 61.441 62.100 -0.024 0.000 1.060 340 T CB 0.711 69.564 68.868 -0.024 0.000 0.927 340 T HN 0.151 nan 8.240 nan 0.000 0.485 341 V N 3.612 123.519 119.914 -0.011 0.000 2.713 341 V HA 0.465 4.584 4.120 -0.000 0.000 0.307 341 V C 1.419 177.515 176.094 0.004 0.000 1.052 341 V CA -0.827 61.480 62.300 0.012 0.000 0.967 341 V CB 1.885 33.734 31.823 0.044 0.000 1.019 341 V HN 0.826 nan 8.190 nan 0.000 0.459 342 R N 0.809 121.322 120.500 0.022 0.000 2.237 342 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 342 R C -0.648 175.515 176.300 -0.228 0.000 0.956 342 R CA 0.306 56.350 56.100 -0.092 0.000 1.029 342 R CB 0.412 30.674 30.300 -0.062 0.000 0.972 342 R HN 0.684 nan 8.270 nan 0.000 0.493 343 W N 0.393 121.686 121.300 -0.012 0.000 2.785 343 W HA 0.359 5.018 4.660 -0.001 0.000 0.333 343 W C -0.594 175.935 176.519 0.015 0.000 1.062 343 W CA -0.452 56.890 57.345 -0.005 0.000 1.233 343 W CB 1.991 31.439 29.460 -0.020 0.000 1.413 343 W HN -0.105 nan 8.180 nan 0.000 0.489 344 S N 0.217 116.075 115.700 0.263 0.000 2.569 344 S HA 0.713 5.183 4.470 -0.000 0.000 0.280 344 S C -1.161 173.542 174.600 0.172 0.000 1.111 344 S CA -1.046 57.259 58.200 0.176 0.000 0.887 344 S CB 1.333 64.592 63.200 0.098 0.000 1.095 344 S HN 0.196 nan 8.310 nan 0.000 0.476 345 V N 2.574 122.563 119.914 0.125 0.000 2.508 345 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 345 V C 0.814 176.950 176.094 0.071 0.000 1.041 345 V CA -0.175 62.181 62.300 0.092 0.000 1.016 345 V CB 0.596 32.446 31.823 0.046 0.000 0.984 345 V HN 0.907 nan 8.190 nan 0.000 0.478 346 K N 0.000 120.444 120.400 0.073 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.320 56.287 0.056 0.000 0.838 346 K CB 0.000 32.539 32.500 0.065 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543