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 3jx8_1_C DATA FIRST_RESID 23 DATA SEQUENCE DKRIDGNGNP ETREIKISDY DEITFVGSAD FEYEQSDKAP YLSVTIDENL DATA SEQUENCE FDYLVTEVEG GTLKIYPKSI KKGFNNNSYD LRPTVYKIKS NSKELKELNT DATA SEQUENCE VGSGSFIISK PTKVNRXEIN XAGSGNVELR GPVKGYKLEC NXAGSGNIIA DATA SEQUENCE KDIQLDNLSC SLASSGEIEV IGTVDRASFN VAGSGEIKAF DCQARKAECN DATA SEQUENCE IASSGEISVY ATQILDANIV GSGEIHYKGD PEISKSIXGS GSINKVK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.386 176.300 0.143 0.000 2.045 23 D CA 0.000 54.067 54.000 0.112 0.000 0.868 23 D CB 0.000 40.831 40.800 0.051 0.000 0.688 24 K N -0.670 119.769 120.400 0.064 0.000 2.240 24 K HA 0.243 4.563 4.320 -0.001 0.000 0.202 24 K C 1.368 178.014 176.600 0.077 0.000 1.053 24 K CA -0.105 56.205 56.287 0.038 0.000 0.973 24 K CB 0.978 33.464 32.500 -0.024 0.000 0.924 24 K HN 0.192 nan 8.250 nan 0.000 0.477 25 R N 1.972 122.483 120.500 0.019 0.000 2.254 25 R HA 0.225 4.564 4.340 -0.001 0.000 0.318 25 R C -1.007 175.240 176.300 -0.087 0.000 1.031 25 R CA -0.227 55.859 56.100 -0.023 0.000 0.905 25 R CB 0.533 30.817 30.300 -0.028 0.000 1.050 25 R HN 0.021 nan 8.270 nan 0.000 0.456 26 I N 4.061 124.530 120.570 -0.170 0.000 2.418 26 I HA 0.279 4.448 4.170 -0.001 0.000 0.287 26 I C -0.672 175.309 176.117 -0.226 0.000 1.008 26 I CA -0.822 60.294 61.300 -0.307 0.000 1.104 26 I CB 1.698 39.260 38.000 -0.731 0.000 1.264 26 I HN 0.584 nan 8.210 nan 0.000 0.438 27 D N 4.447 124.747 120.400 -0.167 0.000 2.177 27 D HA 0.349 4.989 4.640 -0.001 0.000 0.247 27 D C 0.644 176.871 176.300 -0.121 0.000 1.063 27 D CA -0.035 53.893 54.000 -0.119 0.000 0.867 27 D CB 2.263 43.017 40.800 -0.078 0.000 1.168 27 D HN 0.689 nan 8.370 nan 0.000 0.445 28 G N 1.237 109.971 108.800 -0.110 0.000 2.353 28 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.239 28 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.239 28 G C 1.052 175.913 174.900 -0.065 0.000 1.295 28 G CA -0.375 44.665 45.100 -0.100 0.000 0.884 28 G HN 0.487 nan 8.290 nan 0.000 0.537 29 N N 1.060 119.729 118.700 -0.052 0.000 2.461 29 N HA 0.111 4.850 4.740 -0.001 0.000 0.188 29 N C 1.535 177.032 175.510 -0.021 0.000 1.134 29 N CA 0.711 53.743 53.050 -0.031 0.000 0.878 29 N CB 0.153 38.630 38.487 -0.017 0.000 0.972 29 N HN 1.228 nan 8.380 nan 0.000 0.456 30 G N -0.260 108.525 108.800 -0.025 0.000 2.159 30 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.256 30 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.256 30 G C -0.618 174.278 174.900 -0.006 0.000 0.977 30 G CA 0.012 45.104 45.100 -0.014 0.000 0.652 30 G HN 0.474 nan 8.290 nan 0.000 0.531 31 N N 1.698 120.396 118.700 -0.003 0.000 2.707 31 N HA 0.472 5.211 4.740 -0.001 0.000 0.235 31 N C -2.931 172.590 175.510 0.018 0.000 1.028 31 N CA -1.294 51.762 53.050 0.010 0.000 0.906 31 N CB 1.760 40.256 38.487 0.015 0.000 1.131 31 N HN 0.146 nan 8.380 nan 0.000 0.509 32 P HA 0.139 nan 4.420 nan 0.000 0.276 32 P C -0.389 176.952 177.300 0.069 0.000 1.230 32 P CA -0.005 63.113 63.100 0.030 0.000 0.776 32 P CB 1.124 32.840 31.700 0.027 0.000 0.888 33 E N 1.541 121.817 120.200 0.127 0.000 2.248 33 E HA 0.398 4.747 4.350 -0.001 0.000 0.267 33 E C -1.134 175.617 176.600 0.252 0.000 0.877 33 E CA -0.620 55.891 56.400 0.185 0.000 0.759 33 E CB 1.181 31.027 29.700 0.243 0.000 1.182 33 E HN 0.213 nan 8.360 nan 0.000 0.418 34 T N 4.171 118.815 114.554 0.150 0.000 2.767 34 T HA 0.458 4.808 4.350 -0.001 0.000 0.284 34 T C -0.442 174.288 174.700 0.051 0.000 0.973 34 T CA -0.558 61.623 62.100 0.135 0.000 0.996 34 T CB 0.728 69.646 68.868 0.083 0.000 0.927 34 T HN 0.342 nan 8.240 nan 0.000 0.456 35 R N 2.277 122.793 120.500 0.026 0.000 2.534 35 R HA 0.339 4.679 4.340 -0.001 0.000 0.301 35 R C -0.490 175.754 176.300 -0.093 0.000 0.961 35 R CA -0.764 55.261 56.100 -0.125 0.000 0.871 35 R CB 2.047 32.117 30.300 -0.382 0.000 1.170 35 R HN 0.621 nan 8.270 nan 0.000 0.446 36 E N 3.468 123.609 120.200 -0.099 0.000 2.229 36 E HA 0.234 4.584 4.350 -0.001 0.000 0.283 36 E C -0.393 176.118 176.600 -0.148 0.000 1.030 36 E CA -0.150 56.161 56.400 -0.148 0.000 0.836 36 E CB 1.341 31.008 29.700 -0.055 0.000 1.068 36 E HN 0.330 nan 8.360 nan 0.000 0.401 37 I N 2.221 122.682 120.570 -0.182 0.000 2.378 37 I HA 0.090 4.259 4.170 -0.001 0.000 0.291 37 I C 0.161 176.221 176.117 -0.094 0.000 0.992 37 I CA -0.770 60.455 61.300 -0.124 0.000 1.154 37 I CB 1.626 39.562 38.000 -0.107 0.000 1.315 37 I HN 0.124 nan 8.210 nan 0.000 0.448 38 K N 7.664 128.033 120.400 -0.052 0.000 2.379 38 K HA 0.489 4.809 4.320 -0.001 0.000 0.284 38 K C -0.637 175.967 176.600 0.007 0.000 1.044 38 K CA 0.005 56.284 56.287 -0.012 0.000 0.974 38 K CB 0.003 32.502 32.500 -0.003 0.000 0.962 38 K HN 0.585 nan 8.250 nan 0.000 0.474 39 I N -0.023 120.572 120.570 0.041 0.000 2.894 39 I HA 0.618 4.788 4.170 -0.001 0.000 0.302 39 I C 0.014 176.195 176.117 0.108 0.000 1.188 39 I CA -0.897 60.450 61.300 0.079 0.000 1.014 39 I CB 2.557 40.627 38.000 0.116 0.000 1.242 39 I HN 0.643 nan 8.210 nan 0.000 0.430 40 S N 1.277 117.049 115.700 0.120 0.000 2.713 40 S HA 0.407 4.876 4.470 -0.001 0.000 0.277 40 S C -0.339 174.368 174.600 0.178 0.000 1.168 40 S CA -0.556 57.716 58.200 0.120 0.000 0.994 40 S CB 1.238 64.493 63.200 0.091 0.000 1.054 40 S HN 0.791 nan 8.310 nan 0.000 0.555 41 D N 0.040 120.513 120.400 0.121 0.000 2.400 41 D HA 0.327 4.967 4.640 -0.001 0.000 0.238 41 D C -0.765 175.640 176.300 0.174 0.000 1.157 41 D CA 0.303 54.352 54.000 0.081 0.000 0.889 41 D CB 0.116 40.928 40.800 0.020 0.000 1.199 41 D HN 0.583 nan 8.370 nan 0.000 0.436 42 Y N -0.528 119.834 120.300 0.104 0.000 2.534 42 Y HA 0.419 4.968 4.550 -0.001 0.000 0.345 42 Y C -0.518 175.439 175.900 0.095 0.000 1.031 42 Y CA -1.046 57.111 58.100 0.095 0.000 1.022 42 Y CB 1.322 39.845 38.460 0.105 0.000 1.292 42 Y HN 0.237 nan 8.280 nan 0.000 0.459 43 D N -0.622 119.903 120.400 0.208 0.000 2.469 43 D HA 0.194 4.833 4.640 -0.001 0.000 0.215 43 D C -0.359 176.024 176.300 0.139 0.000 1.154 43 D CA 0.034 54.108 54.000 0.123 0.000 0.832 43 D CB 0.698 41.541 40.800 0.072 0.000 1.008 43 D HN 0.724 nan 8.370 nan 0.000 0.506 44 E N 0.069 120.397 120.200 0.214 0.000 2.343 44 E HA 0.539 4.889 4.350 -0.001 0.000 0.278 44 E C -1.483 175.171 176.600 0.091 0.000 0.910 44 E CA -0.768 55.695 56.400 0.105 0.000 0.757 44 E CB 2.027 31.768 29.700 0.069 0.000 1.218 44 E HN -0.005 nan 8.360 nan 0.000 0.435 45 I N 2.445 123.006 120.570 -0.015 0.000 2.498 45 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 45 I C -0.704 175.408 176.117 -0.008 0.000 1.032 45 I CA -0.665 60.607 61.300 -0.047 0.000 1.073 45 I CB 2.383 40.305 38.000 -0.130 0.000 1.251 45 I HN 0.407 nan 8.210 nan 0.000 0.426 46 T N 6.305 120.906 114.554 0.079 0.000 2.821 46 T HA 0.376 4.726 4.350 -0.001 0.000 0.307 46 T C -0.851 174.023 174.700 0.290 0.000 1.034 46 T CA -0.240 61.936 62.100 0.126 0.000 0.953 46 T CB 0.315 69.257 68.868 0.123 0.000 0.968 46 T HN 0.271 nan 8.240 nan 0.000 0.462 47 F N 5.244 125.250 119.950 0.093 0.000 2.460 47 F HA 0.671 5.197 4.527 -0.001 0.000 0.341 47 F C -1.228 174.668 175.800 0.161 0.000 1.130 47 F CA -1.460 56.657 58.000 0.195 0.000 0.962 47 F CB 0.882 40.029 39.000 0.244 0.000 1.171 47 F HN 0.227 nan 8.300 nan 0.000 0.436 48 V N 6.329 126.175 119.914 -0.113 0.000 2.448 48 V HA 0.958 5.077 4.120 -0.001 0.000 0.295 48 V C 0.194 176.093 176.094 -0.324 0.000 1.025 48 V CA 0.060 62.193 62.300 -0.278 0.000 0.859 48 V CB 0.707 32.532 31.823 0.003 0.000 0.988 48 V HN 1.232 nan 8.190 nan 0.000 0.431 49 G N 3.624 112.139 108.800 -0.475 0.000 2.325 49 G HA2 0.146 4.106 3.960 -0.001 0.000 0.285 49 G HA3 0.146 4.106 3.960 -0.001 0.000 0.285 49 G C 0.206 175.053 174.900 -0.089 0.000 1.303 49 G CA 0.044 45.076 45.100 -0.112 0.000 0.970 49 G HN 1.144 nan 8.290 nan 0.000 0.490 50 S N -0.503 115.298 115.700 0.169 0.000 2.556 50 S HA 0.629 5.099 4.470 -0.001 0.000 0.216 50 S C 1.245 175.935 174.600 0.150 0.000 0.970 50 S CA 1.308 59.604 58.200 0.161 0.000 0.912 50 S CB 0.168 63.479 63.200 0.184 0.000 0.790 50 S HN 2.162 nan 8.310 nan 0.000 0.504 51 A N 1.675 124.492 122.820 -0.006 0.000 2.448 51 A HA 0.361 4.681 4.320 -0.001 0.000 0.239 51 A C -0.225 177.354 177.584 -0.008 0.000 1.080 51 A CA -0.192 51.627 52.037 -0.363 0.000 0.779 51 A CB -0.051 18.214 19.000 -1.226 0.000 1.026 51 A HN 0.366 nan 8.150 nan 0.000 0.499 52 D N 0.754 121.114 120.400 -0.067 0.000 2.339 52 D HA 0.383 5.022 4.640 -0.001 0.000 0.241 52 D C -1.189 175.060 176.300 -0.084 0.000 1.183 52 D CA 0.576 54.567 54.000 -0.016 0.000 0.859 52 D CB 0.481 41.278 40.800 -0.004 0.000 1.067 52 D HN 0.281 nan 8.370 nan 0.000 0.484 53 F N 2.252 122.032 119.950 -0.282 0.000 2.402 53 F HA 0.267 4.794 4.527 -0.001 0.000 0.355 53 F C 0.116 175.632 175.800 -0.474 0.000 1.123 53 F CA -1.116 56.614 58.000 -0.450 0.000 1.021 53 F CB 0.986 39.569 39.000 -0.695 0.000 1.160 53 F HN 0.125 nan 8.300 nan 0.000 0.451 54 E N 5.805 126.051 120.200 0.075 0.000 2.134 54 E HA 0.225 4.574 4.350 -0.001 0.000 0.278 54 E C -1.757 174.904 176.600 0.101 0.000 0.959 54 E CA -0.615 55.774 56.400 -0.019 0.000 0.783 54 E CB 1.933 31.624 29.700 -0.015 0.000 1.095 54 E HN 0.585 nan 8.360 nan 0.000 0.399 55 Y N 2.285 122.460 120.300 -0.207 0.000 2.499 55 Y HA 0.369 4.918 4.550 -0.001 0.000 0.347 55 Y C -1.041 174.853 175.900 -0.009 0.000 0.987 55 Y CA -0.674 57.391 58.100 -0.057 0.000 1.044 55 Y CB 1.523 39.881 38.460 -0.170 0.000 1.245 55 Y HN 0.360 nan 8.280 nan 0.000 0.461 56 E N 3.756 123.383 120.200 -0.955 0.000 2.356 56 E HA 0.223 4.572 4.350 -0.001 0.000 0.275 56 E C -1.501 174.516 176.600 -0.970 0.000 0.904 56 E CA -0.963 55.019 56.400 -0.697 0.000 0.757 56 E CB 2.237 31.752 29.700 -0.309 0.000 1.232 56 E HN 0.734 nan 8.360 nan 0.000 0.442 57 Q N 0.762 120.325 119.800 -0.395 0.000 2.314 57 Q HA 0.451 4.790 4.340 -0.001 0.000 0.258 57 Q C -0.294 175.622 176.000 -0.141 0.000 0.954 57 Q CA 0.084 55.793 55.803 -0.157 0.000 0.890 57 Q CB 1.245 30.005 28.738 0.036 0.000 1.210 57 Q HN 0.336 nan 8.270 nan 0.000 0.410 58 S N 0.940 116.575 115.700 -0.109 0.000 2.537 58 S HA 0.163 4.632 4.470 -0.001 0.000 0.270 58 S C -0.693 173.876 174.600 -0.051 0.000 1.142 58 S CA -0.726 57.425 58.200 -0.080 0.000 0.870 58 S CB 1.277 64.419 63.200 -0.097 0.000 1.112 58 S HN 0.592 nan 8.310 nan 0.000 0.466 59 D N 1.996 122.373 120.400 -0.038 0.000 2.355 59 D HA 0.117 4.756 4.640 -0.001 0.000 0.218 59 D C 0.359 176.645 176.300 -0.023 0.000 1.004 59 D CA 0.532 54.517 54.000 -0.025 0.000 0.880 59 D CB 0.262 41.051 40.800 -0.019 0.000 0.911 59 D HN 0.457 nan 8.370 nan 0.000 0.528 60 K N 0.685 121.066 120.400 -0.031 0.000 2.156 60 K HA 0.353 4.672 4.320 -0.001 0.000 0.242 60 K C 0.387 176.983 176.600 -0.006 0.000 1.033 60 K CA -0.422 55.850 56.287 -0.025 0.000 0.878 60 K CB 0.585 33.058 32.500 -0.044 0.000 1.057 60 K HN -0.113 nan 8.250 nan 0.000 0.505 61 A N 2.493 125.319 122.820 0.009 0.000 2.531 61 A HA 0.141 4.460 4.320 -0.001 0.000 0.236 61 A C -2.022 175.606 177.584 0.074 0.000 1.062 61 A CA -0.983 51.077 52.037 0.038 0.000 0.760 61 A CB -0.636 18.393 19.000 0.048 0.000 0.995 61 A HN 0.412 nan 8.150 nan 0.000 0.501 62 P HA 0.178 nan 4.420 nan 0.000 0.267 62 P C -1.067 176.375 177.300 0.237 0.000 1.200 62 P CA 0.634 63.813 63.100 0.132 0.000 0.772 62 P CB 0.247 32.018 31.700 0.119 0.000 0.855 63 Y N 2.465 122.834 120.300 0.116 0.000 2.482 63 Y HA 0.553 5.102 4.550 -0.001 0.000 0.334 63 Y C -1.987 173.995 175.900 0.137 0.000 1.091 63 Y CA -1.233 56.923 58.100 0.094 0.000 1.027 63 Y CB 1.595 40.083 38.460 0.046 0.000 1.306 63 Y HN 0.274 nan 8.280 nan 0.000 0.446 64 L N 5.099 125.971 121.223 -0.585 0.000 2.438 64 L HA 0.761 5.101 4.340 -0.001 0.000 0.270 64 L C -1.482 174.970 176.870 -0.696 0.000 0.972 64 L CA -0.194 54.370 54.840 -0.459 0.000 0.831 64 L CB 2.000 43.950 42.059 -0.182 0.000 1.273 64 L HN 0.578 nan 8.230 nan 0.000 0.405 65 S N 4.051 119.459 115.700 -0.488 0.000 2.557 65 S HA 0.906 5.375 4.470 -0.001 0.000 0.291 65 S C -1.544 172.984 174.600 -0.120 0.000 1.116 65 S CA -0.437 57.606 58.200 -0.260 0.000 0.992 65 S CB 1.496 64.636 63.200 -0.100 0.000 1.028 65 S HN 0.472 nan 8.310 nan 0.000 0.484 66 V N 4.174 124.087 119.914 -0.002 0.000 2.531 66 V HA 0.549 4.668 4.120 -0.001 0.000 0.301 66 V C -0.375 175.847 176.094 0.213 0.000 1.034 66 V CA -0.589 61.771 62.300 0.100 0.000 0.865 66 V CB 2.040 33.991 31.823 0.213 0.000 0.995 66 V HN 0.950 nan 8.190 nan 0.000 0.424 67 T N 6.543 121.184 114.554 0.146 0.000 2.786 67 T HA 0.772 5.122 4.350 -0.001 0.000 0.283 67 T C -0.545 174.184 174.700 0.049 0.000 0.992 67 T CA -0.140 62.040 62.100 0.133 0.000 0.954 67 T CB 1.069 69.992 68.868 0.092 0.000 0.934 67 T HN 0.570 nan 8.240 nan 0.000 0.440 68 I N 1.527 122.019 120.570 -0.131 0.000 3.093 68 I HA 0.333 4.502 4.170 -0.001 0.000 0.308 68 I C -1.258 174.695 176.117 -0.272 0.000 1.303 68 I CA -1.115 59.991 61.300 -0.322 0.000 0.975 68 I CB 2.295 39.842 38.000 -0.756 0.000 1.286 68 I HN 0.463 nan 8.210 nan 0.000 0.459 69 D N 3.861 124.129 120.400 -0.220 0.000 2.583 69 D HA -0.063 4.577 4.640 -0.001 0.000 0.232 69 D C 1.031 177.258 176.300 -0.122 0.000 1.128 69 D CA 0.563 54.486 54.000 -0.128 0.000 0.859 69 D CB 0.671 41.399 40.800 -0.119 0.000 1.169 69 D HN 0.576 nan 8.370 nan 0.000 0.481 70 E N 2.587 122.797 120.200 0.016 0.000 2.118 70 E HA -0.341 4.008 4.350 -0.001 0.000 0.195 70 E C 1.170 177.848 176.600 0.130 0.000 0.992 70 E CA 1.027 57.515 56.400 0.146 0.000 0.804 70 E CB -0.286 29.484 29.700 0.117 0.000 0.741 70 E HN 0.531 nan 8.360 nan 0.000 0.458 71 N N 1.662 120.389 118.700 0.046 0.000 2.459 71 N HA -0.134 4.605 4.740 -0.001 0.000 0.181 71 N C 1.799 177.367 175.510 0.097 0.000 1.046 71 N CA 0.818 53.908 53.050 0.067 0.000 0.904 71 N CB -0.333 38.178 38.487 0.039 0.000 0.964 71 N HN 0.345 nan 8.380 nan 0.000 0.444 72 L N -0.990 120.213 121.223 -0.033 0.000 2.446 72 L HA 0.158 4.497 4.340 -0.001 0.000 0.219 72 L C 1.572 178.398 176.870 -0.073 0.000 1.116 72 L CA 0.114 54.910 54.840 -0.073 0.000 0.844 72 L CB -0.360 41.527 42.059 -0.288 0.000 0.970 72 L HN -0.135 nan 8.230 nan 0.000 0.457 73 F N 0.966 120.894 119.950 -0.037 0.000 2.154 73 F HA -0.269 4.258 4.527 -0.001 0.000 0.301 73 F C 2.202 177.950 175.800 -0.086 0.000 1.087 73 F CA 1.419 59.381 58.000 -0.063 0.000 1.274 73 F CB -0.483 38.478 39.000 -0.066 0.000 1.009 73 F HN 0.158 nan 8.300 nan 0.000 0.485 74 D N -1.361 119.072 120.400 0.055 0.000 2.265 74 D HA -0.197 4.442 4.640 -0.001 0.000 0.208 74 D C 1.287 177.335 176.300 -0.421 0.000 0.977 74 D CA 1.327 55.199 54.000 -0.214 0.000 0.871 74 D CB -0.338 40.227 40.800 -0.392 0.000 0.925 74 D HN 0.375 nan 8.370 nan 0.000 0.485 75 Y N -0.621 119.586 120.300 -0.155 0.000 2.555 75 Y HA 0.281 4.831 4.550 -0.001 0.000 0.259 75 Y C 0.296 176.151 175.900 -0.075 0.000 1.179 75 Y CA -0.523 57.442 58.100 -0.225 0.000 1.230 75 Y CB 0.558 38.761 38.460 -0.427 0.000 1.146 75 Y HN -0.155 nan 8.280 nan 0.000 0.526 76 L N 0.035 121.282 121.223 0.040 0.000 2.362 76 L HA 0.634 4.973 4.340 -0.001 0.000 0.271 76 L C -0.717 176.122 176.870 -0.051 0.000 1.002 76 L CA -1.149 53.698 54.840 0.012 0.000 0.818 76 L CB 1.796 43.848 42.059 -0.013 0.000 1.298 76 L HN -0.260 nan 8.230 nan 0.000 0.420 77 V N 2.432 122.222 119.914 -0.207 0.000 2.439 77 V HA 0.628 4.748 4.120 -0.001 0.000 0.282 77 V C -0.080 175.865 176.094 -0.249 0.000 1.039 77 V CA -0.264 61.843 62.300 -0.321 0.000 0.913 77 V CB 1.467 32.835 31.823 -0.758 0.000 0.983 77 V HN 0.879 nan 8.190 nan 0.000 0.460 78 T N 1.701 116.183 114.554 -0.120 0.000 3.089 78 T HA 0.686 5.036 4.350 -0.001 0.000 0.340 78 T C -0.840 173.829 174.700 -0.051 0.000 1.008 78 T CA -0.685 61.381 62.100 -0.057 0.000 1.096 78 T CB 0.762 69.640 68.868 0.017 0.000 1.024 78 T HN 0.907 nan 8.240 nan 0.000 0.477 79 E N 1.051 121.221 120.200 -0.050 0.000 2.429 79 E HA 0.619 4.968 4.350 -0.001 0.000 0.280 79 E C -1.910 174.683 176.600 -0.012 0.000 1.068 79 E CA -1.251 55.134 56.400 -0.025 0.000 0.837 79 E CB 1.615 31.307 29.700 -0.014 0.000 1.357 79 E HN 0.255 nan 8.360 nan 0.000 0.455 80 V N 0.966 120.888 119.914 0.012 0.000 2.435 80 V HA 0.478 4.597 4.120 -0.001 0.000 0.290 80 V C -0.468 175.660 176.094 0.057 0.000 1.030 80 V CA -0.236 62.087 62.300 0.039 0.000 0.881 80 V CB 1.190 33.070 31.823 0.096 0.000 0.983 80 V HN 0.725 nan 8.190 nan 0.000 0.445 81 E N 3.853 124.092 120.200 0.066 0.000 2.291 81 E HA 0.504 4.853 4.350 -0.001 0.000 0.276 81 E C 0.289 176.931 176.600 0.071 0.000 0.896 81 E CA -0.045 56.394 56.400 0.065 0.000 0.774 81 E CB 1.795 31.533 29.700 0.062 0.000 1.227 81 E HN 1.000 nan 8.360 nan 0.000 0.413 82 G N 2.804 111.643 108.800 0.066 0.000 2.273 82 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.280 82 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.280 82 G C 0.937 175.885 174.900 0.079 0.000 1.047 82 G CA 0.665 45.803 45.100 0.064 0.000 0.869 82 G HN 1.713 nan 8.290 nan 0.000 0.502 83 G N -2.242 106.619 108.800 0.102 0.000 2.168 83 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.257 83 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.257 83 G C 0.294 175.299 174.900 0.175 0.000 0.997 83 G CA 1.091 46.276 45.100 0.141 0.000 0.708 83 G HN 1.738 nan 8.290 nan 0.000 0.520 84 T N 0.485 115.118 114.554 0.131 0.000 2.809 84 T HA 0.523 4.872 4.350 -0.001 0.000 0.284 84 T C -0.124 174.587 174.700 0.019 0.000 0.992 84 T CA -0.560 61.598 62.100 0.096 0.000 0.957 84 T CB 2.067 70.979 68.868 0.073 0.000 0.942 84 T HN 0.598 nan 8.240 nan 0.000 0.439 85 L N 3.983 125.112 121.223 -0.157 0.000 2.360 85 L HA 0.435 4.774 4.340 -0.001 0.000 0.276 85 L C -0.277 176.566 176.870 -0.046 0.000 1.121 85 L CA 0.433 55.094 54.840 -0.299 0.000 0.845 85 L CB -0.060 41.469 42.059 -0.882 0.000 1.143 85 L HN 0.499 nan 8.230 nan 0.000 0.452 86 K N 6.965 127.384 120.400 0.032 0.000 2.535 86 K HA 0.557 4.877 4.320 -0.001 0.000 0.253 86 K C -1.318 175.338 176.600 0.094 0.000 0.953 86 K CA -0.285 56.104 56.287 0.171 0.000 0.863 86 K CB 1.450 34.092 32.500 0.237 0.000 1.111 86 K HN 0.564 nan 8.250 nan 0.000 0.431 87 I N 4.938 125.649 120.570 0.234 0.000 2.468 87 I HA 0.391 4.560 4.170 -0.001 0.000 0.284 87 I C -1.261 175.055 176.117 0.331 0.000 1.038 87 I CA -0.950 60.462 61.300 0.186 0.000 1.083 87 I CB 0.881 39.048 38.000 0.277 0.000 1.223 87 I HN 0.597 nan 8.210 nan 0.000 0.443 88 Y N 4.442 124.867 120.300 0.208 0.000 2.662 88 Y HA 0.608 5.157 4.550 -0.001 0.000 0.334 88 Y C -3.304 172.686 175.900 0.149 0.000 1.185 88 Y CA -3.113 55.086 58.100 0.165 0.000 1.074 88 Y CB 0.467 38.990 38.460 0.105 0.000 1.330 88 Y HN 0.180 nan 8.280 nan 0.000 0.458 89 P HA 0.183 nan 4.420 nan 0.000 0.271 89 P C -0.804 176.732 177.300 0.393 0.000 1.216 89 P CA -0.253 63.021 63.100 0.291 0.000 0.776 89 P CB 0.769 32.625 31.700 0.261 0.000 0.881 90 K N 1.143 121.762 120.400 0.365 0.000 2.336 90 K HA 0.172 4.492 4.320 -0.001 0.000 0.262 90 K C 0.472 177.263 176.600 0.319 0.000 0.992 90 K CA -0.029 56.482 56.287 0.373 0.000 0.927 90 K CB 0.070 32.783 32.500 0.355 0.000 0.956 90 K HN 0.432 nan 8.250 nan 0.000 0.495 91 S N 1.392 117.205 115.700 0.188 0.000 2.568 91 S HA 0.060 4.530 4.470 -0.001 0.000 0.282 91 S C 0.629 175.140 174.600 -0.149 0.000 1.338 91 S CA -0.481 57.724 58.200 0.010 0.000 1.045 91 S CB 0.203 63.420 63.200 0.029 0.000 0.873 91 S HN 0.311 nan 8.310 nan 0.000 0.516 92 I N 2.315 122.632 120.570 -0.421 0.000 2.598 92 I HA 0.020 4.190 4.170 -0.001 0.000 0.284 92 I C 0.855 176.846 176.117 -0.210 0.000 1.140 92 I CA 0.027 60.938 61.300 -0.647 0.000 1.420 92 I CB 0.269 37.925 38.000 -0.573 0.000 1.387 92 I HN 0.545 nan 8.210 nan 0.000 0.553 93 K N 7.468 127.869 120.400 0.001 0.000 2.466 93 K HA -0.093 4.227 4.320 -0.001 0.000 0.278 93 K C 0.306 176.883 176.600 -0.038 0.000 1.048 93 K CA 0.203 56.526 56.287 0.060 0.000 1.088 93 K CB 0.248 32.835 32.500 0.145 0.000 0.884 93 K HN 0.454 nan 8.250 nan 0.000 0.478 94 K N 1.505 121.883 120.400 -0.036 0.000 3.341 94 K HA -0.172 4.147 4.320 -0.001 0.000 0.305 94 K C 0.563 176.842 176.600 -0.534 0.000 1.270 94 K CA 1.155 57.378 56.287 -0.106 0.000 0.897 94 K CB -1.970 30.506 32.500 -0.040 0.000 1.264 94 K HN 0.909 nan 8.250 nan 0.000 0.468 95 G N -0.235 108.290 108.800 -0.458 0.000 3.189 95 G HA2 0.262 4.221 3.960 -0.001 0.000 0.225 95 G HA3 0.262 4.221 3.960 -0.001 0.000 0.225 95 G C 0.348 174.952 174.900 -0.494 0.000 1.159 95 G CA -0.042 44.681 45.100 -0.628 0.000 0.763 95 G HN 0.209 nan 8.290 nan 0.000 0.549 96 F N -0.156 119.783 119.950 -0.019 0.000 3.018 96 F HA -0.217 4.310 4.527 -0.001 0.000 0.287 96 F C 0.835 176.626 175.800 -0.016 0.000 0.813 96 F CA 0.044 58.036 58.000 -0.013 0.000 1.209 96 F CB -2.786 36.206 39.000 -0.012 0.000 1.321 96 F HN 0.371 nan 8.300 nan 0.000 0.477 97 N N -1.166 117.592 118.700 0.096 0.000 2.714 97 N HA -0.238 4.501 4.740 -0.001 0.000 0.250 97 N C 0.723 176.244 175.510 0.018 0.000 1.117 97 N CA 1.103 54.178 53.050 0.041 0.000 0.719 97 N CB -1.145 37.373 38.487 0.051 0.000 1.081 97 N HN 0.565 nan 8.380 nan 0.000 0.557 98 N N 0.660 119.363 118.700 0.005 0.000 2.463 98 N HA -0.023 4.717 4.740 -0.001 0.000 0.181 98 N C 0.106 175.587 175.510 -0.048 0.000 1.078 98 N CA 0.743 53.787 53.050 -0.010 0.000 0.902 98 N CB 0.182 38.670 38.487 0.002 0.000 0.970 98 N HN 0.717 nan 8.380 nan 0.000 0.451 99 N N -1.932 116.720 118.700 -0.080 0.000 3.185 99 N HA 0.299 5.039 4.740 -0.001 0.000 0.238 99 N C -1.405 174.024 175.510 -0.134 0.000 1.451 99 N CA -0.820 52.172 53.050 -0.098 0.000 0.888 99 N CB 0.864 39.283 38.487 -0.113 0.000 1.413 99 N HN -0.095 nan 8.380 nan 0.000 0.511 100 S N -1.866 113.760 115.700 -0.123 0.000 2.667 100 S HA 0.635 5.104 4.470 -0.001 0.000 0.292 100 S C -1.218 173.295 174.600 -0.145 0.000 1.126 100 S CA -0.861 57.260 58.200 -0.131 0.000 0.881 100 S CB 0.647 63.858 63.200 0.019 0.000 1.132 100 S HN 0.451 nan 8.310 nan 0.000 0.492 101 Y N 1.076 121.407 120.300 0.051 0.000 2.497 101 Y HA 0.276 4.826 4.550 -0.001 0.000 0.334 101 Y C 0.785 176.678 175.900 -0.011 0.000 1.199 101 Y CA 0.215 58.324 58.100 0.015 0.000 1.425 101 Y CB 0.317 38.798 38.460 0.035 0.000 1.291 101 Y HN 0.705 nan 8.280 nan 0.000 0.562 102 D N 3.939 124.406 120.400 0.112 0.000 2.441 102 D HA 0.216 4.855 4.640 -0.001 0.000 0.221 102 D C -1.047 175.255 176.300 0.004 0.000 1.156 102 D CA -0.148 53.878 54.000 0.043 0.000 0.896 102 D CB -0.054 40.754 40.800 0.013 0.000 1.028 102 D HN 0.423 nan 8.370 nan 0.000 0.509 103 L N 4.135 125.355 121.223 -0.005 0.000 2.292 103 L HA 0.465 4.804 4.340 -0.001 0.000 0.284 103 L C 0.741 177.575 176.870 -0.060 0.000 1.065 103 L CA -0.746 54.047 54.840 -0.078 0.000 0.806 103 L CB 1.043 43.043 42.059 -0.098 0.000 1.175 103 L HN 0.106 nan 8.230 nan 0.000 0.431 104 R N 3.383 123.830 120.500 -0.088 0.000 2.587 104 R HA 0.345 4.685 4.340 -0.001 0.000 0.283 104 R C -2.558 173.699 176.300 -0.070 0.000 1.472 104 R CA -1.890 54.178 56.100 -0.055 0.000 1.578 104 R CB 0.657 30.929 30.300 -0.047 0.000 1.130 104 R HN 0.332 nan 8.270 nan 0.000 0.602 105 P HA 0.083 nan 4.420 nan 0.000 0.274 105 P C 0.811 178.093 177.300 -0.029 0.000 1.231 105 P CA -0.082 62.965 63.100 -0.088 0.000 0.790 105 P CB 0.935 32.563 31.700 -0.121 0.000 0.951 106 T N -1.805 112.730 114.554 -0.032 0.000 3.035 106 T HA 0.152 4.501 4.350 -0.001 0.000 0.259 106 T C 0.625 175.335 174.700 0.015 0.000 1.078 106 T CA 0.411 62.508 62.100 -0.006 0.000 1.132 106 T CB -0.129 68.732 68.868 -0.012 0.000 0.900 106 T HN 0.214 nan 8.240 nan 0.000 0.480 107 V N 1.064 120.988 119.914 0.016 0.000 2.808 107 V HA 0.597 4.717 4.120 -0.001 0.000 0.308 107 V C -1.871 174.290 176.094 0.112 0.000 1.099 107 V CA -1.177 61.156 62.300 0.055 0.000 0.920 107 V CB 2.134 33.979 31.823 0.037 0.000 1.014 107 V HN 0.333 nan 8.190 nan 0.000 0.425 108 Y N 3.949 124.237 120.300 -0.021 0.000 2.287 108 Y HA 0.590 5.139 4.550 -0.001 0.000 0.325 108 Y C -0.835 175.057 175.900 -0.012 0.000 1.139 108 Y CA -1.527 56.556 58.100 -0.029 0.000 1.167 108 Y CB 1.608 40.064 38.460 -0.007 0.000 1.158 108 Y HN 0.682 nan 8.280 nan 0.000 0.434 109 K N 6.709 127.187 120.400 0.131 0.000 2.464 109 K HA 0.745 5.065 4.320 -0.001 0.000 0.253 109 K C -1.484 175.046 176.600 -0.117 0.000 0.933 109 K CA -0.862 55.397 56.287 -0.047 0.000 0.801 109 K CB 3.001 35.500 32.500 -0.002 0.000 1.271 109 K HN 0.516 nan 8.250 nan 0.000 0.430 110 I N 1.274 121.667 120.570 -0.296 0.000 2.582 110 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 110 I C -0.964 174.923 176.117 -0.384 0.000 1.066 110 I CA -0.887 60.130 61.300 -0.473 0.000 1.053 110 I CB 2.244 39.597 38.000 -1.079 0.000 1.241 110 I HN 0.196 nan 8.210 nan 0.000 0.421 111 K N 3.004 123.267 120.400 -0.228 0.000 2.426 111 K HA 0.777 5.096 4.320 -0.001 0.000 0.254 111 K C -0.946 175.681 176.600 0.046 0.000 0.936 111 K CA -0.739 55.531 56.287 -0.028 0.000 0.801 111 K CB 2.202 34.765 32.500 0.105 0.000 1.139 111 K HN 0.679 nan 8.250 nan 0.000 0.424 112 S N 1.817 117.648 115.700 0.218 0.000 2.570 112 S HA 0.604 5.074 4.470 -0.001 0.000 0.270 112 S C -1.801 173.009 174.600 0.350 0.000 1.149 112 S CA -0.859 57.557 58.200 0.359 0.000 0.837 112 S CB 0.843 64.329 63.200 0.478 0.000 1.124 112 S HN 0.890 nan 8.310 nan 0.000 0.465 113 N N 0.433 119.319 118.700 0.310 0.000 2.416 113 N HA 0.678 5.417 4.740 -0.001 0.000 0.276 113 N C -1.219 174.320 175.510 0.048 0.000 1.261 113 N CA -0.617 52.445 53.050 0.021 0.000 0.790 113 N CB 1.900 40.330 38.487 -0.095 0.000 1.554 113 N HN 0.665 nan 8.380 nan 0.000 0.481 114 S N -0.273 115.359 115.700 -0.114 0.000 2.705 114 S HA 0.423 4.892 4.470 -0.001 0.000 0.280 114 S C 0.386 174.918 174.600 -0.114 0.000 1.174 114 S CA -0.714 57.315 58.200 -0.285 0.000 0.823 114 S CB 2.074 64.715 63.200 -0.933 0.000 1.162 114 S HN 0.426 nan 8.310 nan 0.000 0.487 115 K N 0.495 120.835 120.400 -0.100 0.000 2.103 115 K HA 0.249 4.569 4.320 -0.001 0.000 0.204 115 K C 0.478 177.088 176.600 0.016 0.000 1.052 115 K CA 1.210 57.477 56.287 -0.034 0.000 0.945 115 K CB -0.386 32.099 32.500 -0.025 0.000 0.722 115 K HN 0.790 nan 8.250 nan 0.000 0.443 116 E N -0.071 120.152 120.200 0.039 0.000 2.352 116 E HA 0.221 4.570 4.350 -0.001 0.000 0.280 116 E C -1.846 174.820 176.600 0.110 0.000 0.930 116 E CA -0.547 55.905 56.400 0.086 0.000 0.765 116 E CB 1.428 31.157 29.700 0.050 0.000 1.219 116 E HN -0.105 nan 8.360 nan 0.000 0.434 117 L N 4.916 126.223 121.223 0.139 0.000 2.301 117 L HA 0.416 4.755 4.340 -0.001 0.000 0.278 117 L C 0.311 177.198 176.870 0.028 0.000 1.022 117 L CA 0.078 54.944 54.840 0.044 0.000 0.854 117 L CB 0.750 42.758 42.059 -0.085 0.000 1.226 117 L HN 0.609 nan 8.230 nan 0.000 0.429 118 K N 2.434 122.848 120.400 0.024 0.000 2.137 118 K HA 0.106 4.425 4.320 -0.001 0.000 0.202 118 K C 0.023 176.618 176.600 -0.007 0.000 1.052 118 K CA 0.692 56.991 56.287 0.020 0.000 0.961 118 K CB 0.470 32.987 32.500 0.028 0.000 0.741 118 K HN 0.602 nan 8.250 nan 0.000 0.452 119 E N 0.845 121.029 120.200 -0.028 0.000 2.291 119 E HA 0.219 4.568 4.350 -0.001 0.000 0.276 119 E C -2.037 174.494 176.600 -0.115 0.000 0.896 119 E CA -0.569 55.795 56.400 -0.059 0.000 0.774 119 E CB 1.464 31.145 29.700 -0.032 0.000 1.227 119 E HN -0.103 nan 8.360 nan 0.000 0.413 120 L N 4.511 125.625 121.223 -0.182 0.000 2.313 120 L HA 0.550 4.890 4.340 -0.001 0.000 0.283 120 L C -1.550 175.193 176.870 -0.212 0.000 1.013 120 L CA -0.391 54.275 54.840 -0.291 0.000 0.816 120 L CB 1.420 43.152 42.059 -0.546 0.000 1.236 120 L HN 0.450 nan 8.230 nan 0.000 0.419 121 N N 3.311 121.915 118.700 -0.160 0.000 2.518 121 N HA 0.314 5.053 4.740 -0.001 0.000 0.254 121 N C -1.138 174.321 175.510 -0.086 0.000 0.979 121 N CA -0.254 52.732 53.050 -0.107 0.000 0.930 121 N CB 1.901 40.350 38.487 -0.065 0.000 1.152 121 N HN 0.626 nan 8.380 nan 0.000 0.505 122 T N 1.136 115.629 114.554 -0.102 0.000 2.841 122 T HA 0.597 4.947 4.350 -0.001 0.000 0.283 122 T C -1.078 173.556 174.700 -0.109 0.000 1.000 122 T CA -0.429 61.629 62.100 -0.070 0.000 0.977 122 T CB 0.901 69.756 68.868 -0.021 0.000 0.979 122 T HN 0.044 nan 8.240 nan 0.000 0.446 123 V N 4.089 123.894 119.914 -0.182 0.000 2.623 123 V HA 0.920 5.039 4.120 -0.001 0.000 0.304 123 V C 0.665 176.639 176.094 -0.201 0.000 1.054 123 V CA 0.224 62.434 62.300 -0.150 0.000 0.882 123 V CB 1.046 32.798 31.823 -0.118 0.000 1.002 123 V HN 1.408 nan 8.190 nan 0.000 0.424 124 G N 3.655 112.379 108.800 -0.127 0.000 2.270 124 G HA2 0.134 4.093 3.960 -0.001 0.000 0.268 124 G HA3 0.134 4.093 3.960 -0.001 0.000 0.268 124 G C 0.216 175.085 174.900 -0.052 0.000 1.312 124 G CA 0.148 45.184 45.100 -0.105 0.000 1.050 124 G HN 1.410 nan 8.290 nan 0.000 0.474 125 S N -0.403 115.283 115.700 -0.023 0.000 2.554 125 S HA 0.564 5.033 4.470 -0.001 0.000 0.226 125 S C 1.202 175.835 174.600 0.054 0.000 0.980 125 S CA 0.986 59.197 58.200 0.018 0.000 0.939 125 S CB 0.409 63.624 63.200 0.025 0.000 0.832 125 S HN 1.825 nan 8.310 nan 0.000 0.486 126 G N 1.076 109.919 108.800 0.070 0.000 2.525 126 G HA2 0.522 4.482 3.960 -0.001 0.000 0.287 126 G HA3 0.522 4.482 3.960 -0.001 0.000 0.287 126 G C -0.783 174.250 174.900 0.221 0.000 1.350 126 G CA -0.424 44.781 45.100 0.174 0.000 1.039 126 G HN 0.479 nan 8.290 nan 0.000 0.513 127 S N -1.366 114.498 115.700 0.273 0.000 2.594 127 S HA 0.610 5.079 4.470 -0.001 0.000 0.296 127 S C -1.731 173.034 174.600 0.275 0.000 1.124 127 S CA -0.700 57.637 58.200 0.229 0.000 1.011 127 S CB 1.060 64.340 63.200 0.133 0.000 1.016 127 S HN 0.519 nan 8.310 nan 0.000 0.485 128 F N 5.784 125.798 119.950 0.108 0.000 2.427 128 F HA 0.701 5.227 4.527 -0.001 0.000 0.348 128 F C -0.966 174.845 175.800 0.019 0.000 1.125 128 F CA -0.805 57.205 58.000 0.016 0.000 0.989 128 F CB 0.900 39.866 39.000 -0.057 0.000 1.165 128 F HN 0.545 nan 8.300 nan 0.000 0.442 129 I N 7.491 127.925 120.570 -0.226 0.000 2.466 129 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 129 I C -0.840 175.211 176.117 -0.110 0.000 1.026 129 I CA -0.692 60.567 61.300 -0.068 0.000 1.078 129 I CB 2.078 40.057 38.000 -0.035 0.000 1.249 129 I HN 0.410 nan 8.210 nan 0.000 0.429 130 I N 4.674 125.270 120.570 0.042 0.000 2.378 130 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 130 I C 0.528 176.673 176.117 0.046 0.000 0.992 130 I CA 0.040 61.383 61.300 0.072 0.000 1.154 130 I CB 1.945 40.056 38.000 0.185 0.000 1.315 130 I HN 0.576 nan 8.210 nan 0.000 0.448 131 S N 3.684 119.393 115.700 0.014 0.000 2.520 131 S HA 0.211 4.680 4.470 -0.001 0.000 0.219 131 S C 0.539 175.143 174.600 0.007 0.000 1.028 131 S CA -0.115 58.091 58.200 0.010 0.000 0.921 131 S CB 0.327 63.525 63.200 -0.004 0.000 0.844 131 S HN 0.521 nan 8.310 nan 0.000 0.495 132 K N 1.897 122.296 120.400 -0.001 0.000 2.095 132 K HA 0.400 4.720 4.320 -0.001 0.000 0.252 132 K C -2.964 173.643 176.600 0.011 0.000 0.977 132 K CA -2.377 53.907 56.287 -0.004 0.000 0.900 132 K CB 0.273 32.757 32.500 -0.026 0.000 1.060 132 K HN -0.113 nan 8.250 nan 0.000 0.449 133 P HA -0.050 nan 4.420 nan 0.000 0.263 133 P C -1.067 176.246 177.300 0.022 0.000 1.175 133 P CA 0.440 63.551 63.100 0.018 0.000 0.761 133 P CB 0.407 32.114 31.700 0.012 0.000 0.794 134 T N 3.311 117.887 114.554 0.036 0.000 2.937 134 T HA 0.313 4.662 4.350 -0.001 0.000 0.297 134 T C -0.562 174.169 174.700 0.051 0.000 0.991 134 T CA -0.766 61.364 62.100 0.050 0.000 0.990 134 T CB 1.154 70.068 68.868 0.077 0.000 0.991 134 T HN 0.204 nan 8.240 nan 0.000 0.440 135 K N 3.144 123.573 120.400 0.048 0.000 2.240 135 K HA 0.655 4.974 4.320 -0.001 0.000 0.271 135 K C -0.413 176.223 176.600 0.060 0.000 1.018 135 K CA -0.673 55.643 56.287 0.048 0.000 0.874 135 K CB 0.642 33.164 32.500 0.037 0.000 1.098 135 K HN 0.503 nan 8.250 nan 0.000 0.458 136 V N 1.529 121.483 119.914 0.067 0.000 2.680 136 V HA 0.400 4.520 4.120 -0.001 0.000 0.309 136 V C 0.155 176.305 176.094 0.094 0.000 1.052 136 V CA -0.929 61.417 62.300 0.077 0.000 0.908 136 V CB 1.670 33.538 31.823 0.075 0.000 1.001 136 V HN 0.856 nan 8.190 nan 0.000 0.431 137 N N 3.957 122.713 118.700 0.093 0.000 2.288 137 N HA 0.204 4.944 4.740 -0.001 0.000 0.199 137 N C 0.726 176.349 175.510 0.189 0.000 1.043 137 N CA 0.993 54.115 53.050 0.120 0.000 0.947 137 N CB 0.190 38.712 38.487 0.058 0.000 1.140 137 N HN 0.836 nan 8.380 nan 0.000 0.490 141 I N 4.162 124.692 120.570 -0.066 0.000 2.378 141 I HA 0.449 4.618 4.170 -0.001 0.000 0.291 141 I C 0.002 176.070 176.117 -0.082 0.000 0.992 141 I CA -0.729 60.509 61.300 -0.103 0.000 1.154 141 I CB 1.271 39.217 38.000 -0.090 0.000 1.315 141 I HN 0.403 nan 8.210 nan 0.000 0.448 145 G N 0.295 109.078 108.800 -0.029 0.000 2.352 145 G HA2 0.421 4.380 3.960 -0.001 0.000 0.324 145 G HA3 0.421 4.380 3.960 -0.001 0.000 0.324 145 G C 0.646 175.539 174.900 -0.012 0.000 1.249 145 G CA 0.411 45.497 45.100 -0.024 0.000 1.053 145 G HN 2.210 nan 8.290 nan 0.000 0.492 146 S N -0.391 115.306 115.700 -0.006 0.000 2.539 146 S HA 0.554 5.024 4.470 -0.001 0.000 0.221 146 S C 1.378 175.987 174.600 0.016 0.000 0.987 146 S CA 1.100 59.303 58.200 0.004 0.000 0.929 146 S CB 0.475 63.678 63.200 0.005 0.000 0.832 146 S HN 1.885 nan 8.310 nan 0.000 0.492 147 G N 2.246 111.058 108.800 0.020 0.000 2.504 147 G HA2 0.476 4.436 3.960 -0.001 0.000 0.257 147 G HA3 0.476 4.436 3.960 -0.001 0.000 0.257 147 G C -0.379 174.554 174.900 0.054 0.000 1.451 147 G CA -0.624 44.503 45.100 0.045 0.000 1.059 147 G HN 0.603 nan 8.290 nan 0.000 0.550 148 N N -2.300 116.452 118.700 0.086 0.000 2.396 148 N HA 0.421 5.160 4.740 -0.001 0.000 0.275 148 N C -1.868 173.721 175.510 0.131 0.000 1.218 148 N CA -0.531 52.571 53.050 0.087 0.000 0.812 148 N CB 2.249 40.781 38.487 0.075 0.000 1.592 148 N HN 0.310 nan 8.380 nan 0.000 0.480 149 V N 0.449 120.430 119.914 0.112 0.000 2.540 149 V HA 0.439 4.559 4.120 -0.001 0.000 0.302 149 V C -0.550 175.620 176.094 0.126 0.000 1.035 149 V CA -0.605 61.787 62.300 0.153 0.000 0.873 149 V CB 1.553 33.430 31.823 0.089 0.000 0.992 149 V HN 0.693 nan 8.190 nan 0.000 0.428 150 E N 5.166 125.455 120.200 0.148 0.000 2.216 150 E HA 0.462 4.812 4.350 -0.001 0.000 0.260 150 E C -1.317 175.354 176.600 0.117 0.000 0.880 150 E CA -0.626 55.838 56.400 0.107 0.000 0.765 150 E CB 2.477 32.225 29.700 0.080 0.000 1.174 150 E HN 0.521 nan 8.360 nan 0.000 0.417 151 L N 4.057 125.341 121.223 0.102 0.000 2.328 151 L HA 0.354 4.694 4.340 -0.001 0.000 0.280 151 L C 1.361 178.274 176.870 0.072 0.000 1.111 151 L CA -0.221 54.678 54.840 0.098 0.000 0.909 151 L CB 0.019 42.134 42.059 0.093 0.000 1.277 151 L HN 0.401 nan 8.230 nan 0.000 0.433 152 R N 1.583 122.120 120.500 0.062 0.000 2.127 152 R HA 0.075 4.414 4.340 -0.001 0.000 0.217 152 R C 1.236 177.561 176.300 0.041 0.000 1.074 152 R CA 0.488 56.615 56.100 0.046 0.000 0.991 152 R CB 0.148 30.470 30.300 0.037 0.000 0.895 152 R HN 0.660 nan 8.270 nan 0.000 0.450 153 G N 1.819 110.644 108.800 0.042 0.000 2.562 153 G HA2 0.278 4.238 3.960 -0.001 0.000 0.275 153 G HA3 0.278 4.238 3.960 -0.001 0.000 0.275 153 G C -2.546 172.378 174.900 0.040 0.000 1.196 153 G CA -1.208 43.913 45.100 0.035 0.000 0.908 153 G HN -0.096 nan 8.290 nan 0.000 0.524 154 P HA 0.205 nan 4.420 nan 0.000 0.267 154 P C -0.471 176.854 177.300 0.041 0.000 1.209 154 P CA -0.171 62.951 63.100 0.036 0.000 0.763 154 P CB 1.044 32.761 31.700 0.029 0.000 0.816 155 V N 5.025 124.966 119.914 0.045 0.000 2.417 155 V HA 0.454 4.574 4.120 -0.001 0.000 0.291 155 V C 0.241 176.360 176.094 0.042 0.000 1.024 155 V CA -0.301 62.028 62.300 0.049 0.000 0.861 155 V CB 1.477 33.333 31.823 0.055 0.000 0.985 155 V HN 0.452 nan 8.190 nan 0.000 0.436 156 K N 2.751 123.177 120.400 0.043 0.000 2.482 156 K HA 0.761 5.081 4.320 -0.001 0.000 0.251 156 K C -0.170 176.459 176.600 0.048 0.000 0.936 156 K CA 0.159 56.469 56.287 0.039 0.000 0.791 156 K CB 2.222 34.743 32.500 0.035 0.000 1.213 156 K HN 0.999 nan 8.250 nan 0.000 0.428 157 G N 2.033 110.863 108.800 0.050 0.000 2.356 157 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.266 157 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.266 157 G C -1.013 173.947 174.900 0.100 0.000 1.312 157 G CA -0.250 44.899 45.100 0.082 0.000 0.922 157 G HN 0.517 nan 8.290 nan 0.000 0.480 158 Y N 1.116 121.419 120.300 0.005 0.000 2.153 158 Y HA 0.498 5.048 4.550 -0.001 0.000 0.289 158 Y C 1.154 177.051 175.900 -0.005 0.000 1.119 158 Y CA 2.216 60.316 58.100 -0.001 0.000 1.116 158 Y CB 0.177 38.636 38.460 -0.001 0.000 1.004 158 Y HN 0.537 nan 8.280 nan 0.000 0.501 159 K N 0.577 120.892 120.400 -0.143 0.000 2.513 159 K HA 0.450 4.769 4.320 -0.001 0.000 0.251 159 K C -2.404 174.159 176.600 -0.061 0.000 0.939 159 K CA -0.858 55.297 56.287 -0.221 0.000 0.793 159 K CB 1.526 33.879 32.500 -0.244 0.000 1.241 159 K HN 0.141 nan 8.250 nan 0.000 0.431 160 L N 2.906 124.088 121.223 -0.068 0.000 2.346 160 L HA 0.526 4.865 4.340 -0.001 0.000 0.276 160 L C -1.271 175.579 176.870 -0.033 0.000 1.006 160 L CA -0.001 54.825 54.840 -0.025 0.000 0.817 160 L CB 1.769 43.826 42.059 -0.002 0.000 1.272 160 L HN 0.775 nan 8.230 nan 0.000 0.421 161 E N 4.192 124.381 120.200 -0.020 0.000 2.216 161 E HA 0.427 4.776 4.350 -0.001 0.000 0.260 161 E C -1.783 174.810 176.600 -0.011 0.000 0.880 161 E CA -0.587 55.801 56.400 -0.020 0.000 0.765 161 E CB 1.143 30.828 29.700 -0.025 0.000 1.174 161 E HN 0.760 nan 8.360 nan 0.000 0.417 162 C N 5.362 124.666 119.300 0.005 0.000 2.271 162 C HA 0.555 5.014 4.460 -0.001 0.000 0.323 162 C C -0.076 174.918 174.990 0.008 0.000 1.245 162 C CA -0.968 58.055 59.018 0.008 0.000 1.548 162 C CB -0.800 26.958 27.740 0.031 0.000 2.214 162 C HN 0.682 nan 8.230 nan 0.000 0.477 166 G N 0.341 109.133 108.800 -0.013 0.000 2.320 166 G HA2 0.517 4.477 3.960 -0.001 0.000 0.274 166 G HA3 0.517 4.477 3.960 -0.001 0.000 0.274 166 G C 0.593 175.488 174.900 -0.008 0.000 1.324 166 G CA 0.418 45.511 45.100 -0.012 0.000 0.957 166 G HN 1.922 nan 8.290 nan 0.000 0.481 167 S N -0.679 115.018 115.700 -0.006 0.000 2.540 167 S HA 0.507 4.976 4.470 -0.001 0.000 0.218 167 S C 1.408 176.008 174.600 0.001 0.000 0.977 167 S CA 1.111 59.309 58.200 -0.003 0.000 0.918 167 S CB 0.376 63.575 63.200 -0.002 0.000 0.806 167 S HN 1.689 nan 8.310 nan 0.000 0.496 168 G N 2.226 111.028 108.800 0.002 0.000 2.546 168 G HA2 0.476 4.435 3.960 -0.001 0.000 0.239 168 G HA3 0.476 4.435 3.960 -0.001 0.000 0.239 168 G C -0.326 174.579 174.900 0.009 0.000 1.476 168 G CA -0.455 44.651 45.100 0.009 0.000 1.064 168 G HN 0.623 nan 8.290 nan 0.000 0.561 169 N N -1.865 116.845 118.700 0.017 0.000 2.591 169 N HA 0.406 5.145 4.740 -0.001 0.000 0.263 169 N C -1.851 173.674 175.510 0.026 0.000 1.308 169 N CA -0.626 52.434 53.050 0.017 0.000 0.837 169 N CB 1.865 40.361 38.487 0.015 0.000 1.548 169 N HN 0.371 nan 8.380 nan 0.000 0.493 170 I N 1.062 121.646 120.570 0.022 0.000 2.498 170 I HA 0.507 4.677 4.170 -0.001 0.000 0.290 170 I C -0.655 175.480 176.117 0.031 0.000 1.032 170 I CA -0.903 60.416 61.300 0.031 0.000 1.073 170 I CB 2.339 40.353 38.000 0.024 0.000 1.251 170 I HN 0.553 nan 8.210 nan 0.000 0.426 171 I N 5.092 125.687 120.570 0.042 0.000 2.582 171 I HA 0.762 4.932 4.170 -0.001 0.000 0.292 171 I C -0.928 175.220 176.117 0.051 0.000 1.066 171 I CA -0.394 60.929 61.300 0.039 0.000 1.053 171 I CB 1.716 39.737 38.000 0.035 0.000 1.241 171 I HN 0.679 nan 8.210 nan 0.000 0.421 172 A N 6.910 129.760 122.820 0.050 0.000 2.323 172 A HA 0.460 4.779 4.320 -0.001 0.000 0.305 172 A C 0.166 177.783 177.584 0.053 0.000 1.275 172 A CA -0.638 51.433 52.037 0.057 0.000 0.804 172 A CB 0.721 19.757 19.000 0.060 0.000 1.152 172 A HN 0.862 nan 8.150 nan 0.000 0.487 173 K N 0.658 121.089 120.400 0.051 0.000 2.418 173 K HA 0.027 4.346 4.320 -0.001 0.000 0.195 173 K C -0.447 176.182 176.600 0.048 0.000 1.035 173 K CA 0.647 56.963 56.287 0.047 0.000 1.003 173 K CB 0.368 32.894 32.500 0.043 0.000 0.793 173 K HN 0.653 nan 8.250 nan 0.000 0.494 174 D N 0.890 121.319 120.400 0.050 0.000 2.474 174 D HA 0.099 4.739 4.640 -0.001 0.000 0.234 174 D C -1.199 175.129 176.300 0.046 0.000 1.323 174 D CA -0.368 53.660 54.000 0.047 0.000 0.915 174 D CB 0.174 40.999 40.800 0.041 0.000 1.487 174 D HN 0.130 nan 8.370 nan 0.000 0.524 175 I N -0.730 119.869 120.570 0.048 0.000 2.603 175 I HA 0.693 4.863 4.170 -0.001 0.000 0.300 175 I C -1.026 175.112 176.117 0.035 0.000 1.017 175 I CA -0.720 60.606 61.300 0.043 0.000 1.098 175 I CB 2.310 40.338 38.000 0.047 0.000 1.279 175 I HN 0.120 nan 8.210 nan 0.000 0.437 176 Q N 6.266 126.083 119.800 0.027 0.000 2.444 176 Q HA 0.613 4.952 4.340 -0.001 0.000 0.251 176 Q C -2.289 173.718 176.000 0.011 0.000 0.939 176 Q CA -0.509 55.305 55.803 0.019 0.000 0.740 176 Q CB 1.692 30.444 28.738 0.022 0.000 1.308 176 Q HN 0.858 nan 8.270 nan 0.000 0.461 177 L N 2.058 123.277 121.223 -0.007 0.000 2.393 177 L HA 0.458 4.797 4.340 -0.001 0.000 0.260 177 L C 0.166 177.000 176.870 -0.060 0.000 1.002 177 L CA -0.846 53.974 54.840 -0.032 0.000 0.818 177 L CB 2.025 44.054 42.059 -0.050 0.000 1.369 177 L HN 0.544 nan 8.230 nan 0.000 0.412 178 D N -0.009 120.334 120.400 -0.095 0.000 2.162 178 D HA 0.024 4.664 4.640 -0.001 0.000 0.203 178 D C -0.081 176.095 176.300 -0.207 0.000 0.967 178 D CA 1.312 55.236 54.000 -0.128 0.000 0.840 178 D CB 0.289 41.022 40.800 -0.111 0.000 0.972 178 D HN 0.401 nan 8.370 nan 0.000 0.482 179 N N 0.192 118.717 118.700 -0.293 0.000 2.260 179 N HA 0.366 5.106 4.740 -0.001 0.000 0.293 179 N C -1.483 173.898 175.510 -0.215 0.000 1.058 179 N CA -0.538 52.340 53.050 -0.287 0.000 0.824 179 N CB 2.983 41.219 38.487 -0.418 0.000 1.551 179 N HN -0.042 nan 8.380 nan 0.000 0.475 180 L N 0.997 122.107 121.223 -0.188 0.000 2.410 180 L HA 0.611 4.950 4.340 -0.001 0.000 0.270 180 L C -0.868 175.892 176.870 -0.184 0.000 0.983 180 L CA -0.296 54.459 54.840 -0.142 0.000 0.822 180 L CB 1.946 43.951 42.059 -0.090 0.000 1.285 180 L HN 0.540 nan 8.230 nan 0.000 0.409 181 S N 4.575 120.208 115.700 -0.113 0.000 2.672 181 S HA 0.752 5.222 4.470 -0.001 0.000 0.291 181 S C -1.299 173.293 174.600 -0.012 0.000 1.145 181 S CA -0.424 57.713 58.200 -0.106 0.000 1.013 181 S CB 0.674 63.818 63.200 -0.094 0.000 1.017 181 S HN 0.778 nan 8.310 nan 0.000 0.487 182 C N 3.762 123.096 119.300 0.056 0.000 2.369 182 C HA 0.836 5.296 4.460 -0.001 0.000 0.322 182 C C -0.098 174.952 174.990 0.099 0.000 1.258 182 C CA -0.623 58.470 59.018 0.125 0.000 1.487 182 C CB 0.768 28.667 27.740 0.265 0.000 2.165 182 C HN 0.867 nan 8.230 nan 0.000 0.483 183 S N 2.628 118.359 115.700 0.051 0.000 2.561 183 S HA 0.719 5.188 4.470 -0.001 0.000 0.303 183 S C -1.087 173.525 174.600 0.020 0.000 1.110 183 S CA -0.450 57.769 58.200 0.032 0.000 1.034 183 S CB 1.489 64.695 63.200 0.011 0.000 1.010 183 S HN 0.624 nan 8.310 nan 0.000 0.482 184 L N 3.433 124.666 121.223 0.017 0.000 2.376 184 L HA 0.878 5.217 4.340 -0.001 0.000 0.275 184 L C -0.529 176.341 176.870 -0.001 0.000 0.987 184 L CA -0.569 54.274 54.840 0.005 0.000 0.828 184 L CB 0.902 42.962 42.059 0.002 0.000 1.249 184 L HN 0.740 nan 8.230 nan 0.000 0.409 185 A N 3.464 126.281 122.820 -0.005 0.000 2.324 185 A HA 0.895 5.215 4.320 -0.001 0.000 0.330 185 A C 0.386 177.965 177.584 -0.009 0.000 1.165 185 A CA 0.423 52.455 52.037 -0.007 0.000 0.813 185 A CB 1.134 20.129 19.000 -0.009 0.000 1.197 185 A HN 1.286 nan 8.150 nan 0.000 0.484 186 S N -0.108 115.587 115.700 -0.008 0.000 3.786 186 S HA -0.213 4.256 4.470 -0.001 0.000 0.632 186 S C 1.089 175.685 174.600 -0.008 0.000 2.181 186 S CA 1.304 59.499 58.200 -0.008 0.000 2.807 186 S CB -1.609 61.585 63.200 -0.009 0.000 0.312 186 S HN 2.382 nan 8.310 nan 0.000 1.420 187 S N 0.692 116.388 115.700 -0.007 0.000 2.554 187 S HA 0.517 4.986 4.470 -0.001 0.000 0.226 187 S C 1.012 175.608 174.600 -0.007 0.000 0.980 187 S CA 0.628 58.824 58.200 -0.007 0.000 0.939 187 S CB 0.315 63.512 63.200 -0.005 0.000 0.832 187 S HN 1.268 nan 8.310 nan 0.000 0.486 188 G N 1.017 109.813 108.800 -0.007 0.000 2.514 188 G HA2 0.497 4.456 3.960 -0.001 0.000 0.245 188 G HA3 0.497 4.456 3.960 -0.001 0.000 0.245 188 G C -0.608 174.285 174.900 -0.011 0.000 1.488 188 G CA -0.539 44.557 45.100 -0.007 0.000 1.063 188 G HN 0.468 nan 8.290 nan 0.000 0.557 189 E N -1.465 118.729 120.200 -0.011 0.000 2.335 189 E HA 0.442 4.792 4.350 -0.001 0.000 0.280 189 E C -1.546 175.044 176.600 -0.017 0.000 0.918 189 E CA -0.571 55.817 56.400 -0.019 0.000 0.765 189 E CB 1.841 31.531 29.700 -0.017 0.000 1.218 189 E HN 0.313 nan 8.360 nan 0.000 0.425 190 I N 3.189 123.740 120.570 -0.031 0.000 2.436 190 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 190 I C -0.516 175.569 176.117 -0.054 0.000 1.010 190 I CA -0.637 60.648 61.300 -0.024 0.000 1.098 190 I CB 1.983 39.978 38.000 -0.008 0.000 1.266 190 I HN 0.500 nan 8.210 nan 0.000 0.434 191 E N 6.563 126.745 120.200 -0.030 0.000 2.210 191 E HA 0.665 5.015 4.350 -0.001 0.000 0.266 191 E C -1.567 175.030 176.600 -0.004 0.000 0.883 191 E CA -0.738 55.640 56.400 -0.037 0.000 0.761 191 E CB 2.211 31.901 29.700 -0.017 0.000 1.156 191 E HN 0.452 nan 8.360 nan 0.000 0.412 192 V N 2.060 121.971 119.914 -0.006 0.000 2.709 192 V HA 0.700 4.819 4.120 -0.001 0.000 0.308 192 V C -0.631 175.499 176.094 0.060 0.000 1.062 192 V CA -0.748 61.579 62.300 0.045 0.000 0.901 192 V CB 1.445 33.326 31.823 0.097 0.000 1.003 192 V HN 0.673 nan 8.190 nan 0.000 0.425 193 I N 3.939 124.552 120.570 0.072 0.000 2.534 193 I HA 0.921 5.090 4.170 -0.001 0.000 0.288 193 I C 0.612 176.778 176.117 0.080 0.000 1.077 193 I CA 0.261 61.610 61.300 0.082 0.000 1.051 193 I CB 1.868 39.908 38.000 0.068 0.000 1.234 193 I HN 1.247 nan 8.210 nan 0.000 0.425 194 G N 3.910 112.764 108.800 0.091 0.000 2.384 194 G HA2 0.213 4.173 3.960 -0.001 0.000 0.150 194 G HA3 0.213 4.173 3.960 -0.001 0.000 0.150 194 G C -0.821 174.118 174.900 0.064 0.000 1.269 194 G CA -0.010 45.133 45.100 0.072 0.000 1.094 194 G HN 0.720 nan 8.290 nan 0.000 0.467 195 T N -1.822 112.755 114.554 0.039 0.000 2.921 195 T HA 0.833 5.182 4.350 -0.001 0.000 0.297 195 T C -0.542 174.158 174.700 -0.001 0.000 1.013 195 T CA 0.115 62.221 62.100 0.010 0.000 0.990 195 T CB 1.355 70.225 68.868 0.003 0.000 1.023 195 T HN 2.207 nan 8.240 nan 0.000 0.447 196 V N 0.390 120.291 119.914 -0.022 0.000 2.971 196 V HA 0.624 4.743 4.120 -0.001 0.000 0.309 196 V C 0.466 176.522 176.094 -0.063 0.000 1.130 196 V CA -0.790 61.485 62.300 -0.041 0.000 0.964 196 V CB 1.863 33.661 31.823 -0.042 0.000 1.029 196 V HN 0.884 nan 8.190 nan 0.000 0.427 197 D N 2.195 122.553 120.400 -0.071 0.000 2.085 197 D HA 0.060 4.699 4.640 -0.001 0.000 0.199 197 D C 0.816 177.062 176.300 -0.090 0.000 0.981 197 D CA 1.411 55.369 54.000 -0.071 0.000 0.834 197 D CB 0.345 41.111 40.800 -0.058 0.000 0.992 197 D HN 0.684 nan 8.370 nan 0.000 0.457 198 R N -0.436 119.992 120.500 -0.118 0.000 2.561 198 R HA 0.750 5.090 4.340 -0.001 0.000 0.297 198 R C -1.208 174.968 176.300 -0.207 0.000 0.969 198 R CA -0.762 55.251 56.100 -0.144 0.000 0.879 198 R CB 2.355 32.577 30.300 -0.130 0.000 1.178 198 R HN 0.062 nan 8.270 nan 0.000 0.445 199 A N 1.319 123.971 122.820 -0.280 0.000 2.386 199 A HA 0.622 4.941 4.320 -0.001 0.000 0.311 199 A C -0.952 176.276 177.584 -0.593 0.000 1.068 199 A CA -0.614 51.115 52.037 -0.513 0.000 0.743 199 A CB 2.116 20.701 19.000 -0.692 0.000 1.258 199 A HN 0.493 nan 8.150 nan 0.000 0.429 200 S N 1.204 116.508 115.700 -0.659 0.000 2.659 200 S HA 0.738 5.208 4.470 -0.001 0.000 0.312 200 S C -1.699 172.632 174.600 -0.447 0.000 1.114 200 S CA -0.339 57.586 58.200 -0.459 0.000 1.063 200 S CB -0.080 62.980 63.200 -0.234 0.000 0.996 200 S HN 0.427 nan 8.310 nan 0.000 0.478 201 F N 4.254 124.185 119.950 -0.032 0.000 2.449 201 F HA 0.553 5.080 4.527 -0.001 0.000 0.342 201 F C 0.485 176.265 175.800 -0.033 0.000 1.127 201 F CA -1.113 56.868 58.000 -0.031 0.000 0.975 201 F CB 1.553 40.535 39.000 -0.031 0.000 1.146 201 F HN 0.464 nan 8.300 nan 0.000 0.444 202 N N 2.605 121.396 118.700 0.152 0.000 2.295 202 N HA 0.608 5.347 4.740 -0.001 0.000 0.293 202 N C -1.697 173.841 175.510 0.046 0.000 1.040 202 N CA -0.455 52.635 53.050 0.067 0.000 0.840 202 N CB 3.180 41.686 38.487 0.032 0.000 1.468 202 N HN 0.225 nan 8.380 nan 0.000 0.478 203 V N 0.812 120.739 119.914 0.022 0.000 2.577 203 V HA 0.687 4.806 4.120 -0.001 0.000 0.303 203 V C -0.599 175.495 176.094 -0.001 0.000 1.042 203 V CA -0.775 61.528 62.300 0.005 0.000 0.872 203 V CB 1.619 33.438 31.823 -0.008 0.000 0.998 203 V HN 0.828 nan 8.190 nan 0.000 0.423 204 A N 3.579 126.397 122.820 -0.003 0.000 2.586 204 A HA 0.953 5.272 4.320 -0.001 0.000 0.320 204 A C 0.297 177.877 177.584 -0.007 0.000 1.281 204 A CA 0.261 52.294 52.037 -0.005 0.000 0.775 204 A CB 0.655 19.652 19.000 -0.005 0.000 1.122 204 A HN 1.834 nan 8.150 nan 0.000 0.470 205 G N 0.302 109.097 108.800 -0.008 0.000 2.278 205 G HA2 0.330 4.289 3.960 -0.001 0.000 0.265 205 G HA3 0.330 4.289 3.960 -0.001 0.000 0.265 205 G C 0.624 175.519 174.900 -0.009 0.000 1.329 205 G CA 0.406 45.501 45.100 -0.008 0.000 1.017 205 G HN 1.537 nan 8.290 nan 0.000 0.472 206 S N -0.382 115.313 115.700 -0.008 0.000 2.535 206 S HA 0.501 4.970 4.470 -0.001 0.000 0.214 206 S C 1.453 176.048 174.600 -0.008 0.000 0.980 206 S CA 1.125 59.322 58.200 -0.007 0.000 0.907 206 S CB 0.194 63.392 63.200 -0.004 0.000 0.790 206 S HN 1.826 nan 8.310 nan 0.000 0.510 207 G N 0.839 109.632 108.800 -0.011 0.000 2.529 207 G HA2 0.440 4.399 3.960 -0.001 0.000 0.277 207 G HA3 0.440 4.399 3.960 -0.001 0.000 0.277 207 G C -0.671 174.216 174.900 -0.022 0.000 1.383 207 G CA -0.530 44.561 45.100 -0.014 0.000 1.050 207 G HN 0.484 nan 8.290 nan 0.000 0.526 208 E N -1.495 118.686 120.200 -0.032 0.000 2.308 208 E HA 0.434 4.783 4.350 -0.001 0.000 0.275 208 E C -1.182 175.370 176.600 -0.080 0.000 0.890 208 E CA -0.644 55.725 56.400 -0.051 0.000 0.754 208 E CB 1.794 31.469 29.700 -0.043 0.000 1.207 208 E HN 0.308 nan 8.360 nan 0.000 0.426 209 I N 3.882 124.376 120.570 -0.127 0.000 2.354 209 I HA 0.310 4.480 4.170 -0.001 0.000 0.292 209 I C -0.327 175.619 176.117 -0.284 0.000 0.989 209 I CA -0.676 60.498 61.300 -0.208 0.000 1.188 209 I CB 1.469 39.304 38.000 -0.275 0.000 1.342 209 I HN 0.277 nan 8.210 nan 0.000 0.457 210 K N 5.895 126.141 120.400 -0.256 0.000 2.404 210 K HA 0.590 4.909 4.320 -0.001 0.000 0.257 210 K C -0.031 176.412 176.600 -0.261 0.000 1.026 210 K CA -0.209 55.926 56.287 -0.252 0.000 0.951 210 K CB 1.648 34.068 32.500 -0.134 0.000 1.203 210 K HN 0.739 nan 8.250 nan 0.000 0.446 211 A N 3.045 125.660 122.820 -0.343 0.000 2.592 211 A HA 0.177 4.496 4.320 -0.001 0.000 0.290 211 A C 0.449 178.060 177.584 0.045 0.000 0.998 211 A CA -0.324 51.580 52.037 -0.222 0.000 0.983 211 A CB -0.069 18.572 19.000 -0.598 0.000 1.240 211 A HN 0.580 nan 8.150 nan 0.000 0.535 212 F N 0.724 120.690 119.950 0.026 0.000 2.250 212 F HA -0.096 4.431 4.527 -0.001 0.000 0.301 212 F C 1.241 177.128 175.800 0.145 0.000 1.077 212 F CA 1.669 59.715 58.000 0.076 0.000 1.348 212 F CB -0.082 38.916 39.000 -0.003 0.000 1.040 212 F HN 0.268 nan 8.300 nan 0.000 0.509 213 D N -1.652 118.932 120.400 0.308 0.000 2.388 213 D HA 0.076 4.716 4.640 -0.001 0.000 0.221 213 D C -0.415 176.027 176.300 0.237 0.000 1.133 213 D CA 0.172 54.322 54.000 0.250 0.000 0.831 213 D CB 0.083 40.976 40.800 0.154 0.000 0.962 213 D HN 0.060 nan 8.370 nan 0.000 0.502 214 C N 1.647 121.104 119.300 0.262 0.000 2.294 214 C HA 0.361 4.820 4.460 -0.001 0.000 0.319 214 C C -0.038 175.049 174.990 0.162 0.000 1.164 214 C CA -0.780 58.356 59.018 0.196 0.000 1.497 214 C CB -0.682 27.176 27.740 0.196 0.000 2.061 214 C HN 0.205 nan 8.230 nan 0.000 0.438 215 Q N 4.231 124.041 119.800 0.018 0.000 2.324 215 Q HA 0.498 4.838 4.340 -0.001 0.000 0.257 215 Q C 0.027 175.895 176.000 -0.220 0.000 1.080 215 Q CA -0.003 55.583 55.803 -0.361 0.000 0.907 215 Q CB 0.635 29.152 28.738 -0.367 0.000 1.274 215 Q HN 0.917 nan 8.270 nan 0.000 0.434 216 A N 4.338 127.041 122.820 -0.195 0.000 2.312 216 A HA 0.296 4.615 4.320 -0.001 0.000 0.326 216 A C 0.548 178.052 177.584 -0.132 0.000 1.172 216 A CA -0.629 51.347 52.037 -0.102 0.000 0.821 216 A CB 1.198 20.185 19.000 -0.022 0.000 1.166 216 A HN 1.041 nan 8.150 nan 0.000 0.493 217 R N 0.883 121.325 120.500 -0.097 0.000 2.055 217 R HA 0.020 4.359 4.340 -0.001 0.000 0.226 217 R C -0.160 176.109 176.300 -0.053 0.000 1.135 217 R CA 1.256 57.312 56.100 -0.073 0.000 0.959 217 R CB -0.037 30.229 30.300 -0.056 0.000 0.854 217 R HN 0.685 nan 8.270 nan 0.000 0.431 218 K N -0.013 120.350 120.400 -0.061 0.000 2.345 218 K HA 0.523 4.843 4.320 -0.001 0.000 0.255 218 K C -1.567 174.983 176.600 -0.084 0.000 0.934 218 K CA -0.627 55.625 56.287 -0.059 0.000 0.801 218 K CB 2.297 34.761 32.500 -0.060 0.000 1.137 218 K HN 0.165 nan 8.250 nan 0.000 0.424 219 A N 2.213 124.993 122.820 -0.066 0.000 2.435 219 A HA 0.451 4.771 4.320 -0.001 0.000 0.304 219 A C -1.297 176.240 177.584 -0.079 0.000 1.064 219 A CA -0.651 51.327 52.037 -0.099 0.000 0.727 219 A CB 1.545 20.544 19.000 -0.001 0.000 1.284 219 A HN 0.781 nan 8.150 nan 0.000 0.415 220 E N 0.887 121.016 120.200 -0.118 0.000 2.187 220 E HA 0.547 4.896 4.350 -0.001 0.000 0.268 220 E C -1.584 174.999 176.600 -0.028 0.000 0.896 220 E CA -0.447 55.910 56.400 -0.072 0.000 0.766 220 E CB 1.370 31.018 29.700 -0.087 0.000 1.142 220 E HN 0.685 nan 8.360 nan 0.000 0.408 221 C N 4.382 123.694 119.300 0.020 0.000 2.369 221 C HA 0.548 5.007 4.460 -0.001 0.000 0.322 221 C C -0.607 174.398 174.990 0.025 0.000 1.258 221 C CA -0.938 58.124 59.018 0.072 0.000 1.487 221 C CB 0.359 28.152 27.740 0.089 0.000 2.165 221 C HN 0.647 nan 8.230 nan 0.000 0.483 222 N N 3.117 121.835 118.700 0.031 0.000 2.410 222 N HA 0.590 5.329 4.740 -0.001 0.000 0.287 222 N C -1.358 174.157 175.510 0.007 0.000 1.044 222 N CA -0.240 52.815 53.050 0.008 0.000 0.881 222 N CB 1.934 40.422 38.487 0.002 0.000 1.405 222 N HN 0.567 nan 8.380 nan 0.000 0.490 223 I N 1.309 121.875 120.570 -0.006 0.000 2.436 223 I HA 0.500 4.670 4.170 -0.001 0.000 0.289 223 I C -0.145 175.965 176.117 -0.012 0.000 1.010 223 I CA -0.892 60.401 61.300 -0.012 0.000 1.098 223 I CB 1.895 39.880 38.000 -0.025 0.000 1.266 223 I HN 0.389 nan 8.210 nan 0.000 0.434 224 A N 4.580 127.394 122.820 -0.009 0.000 2.303 224 A HA 0.800 5.119 4.320 -0.001 0.000 0.320 224 A C 0.124 177.703 177.584 -0.009 0.000 1.192 224 A CA -0.035 51.996 52.037 -0.009 0.000 0.821 224 A CB 1.470 20.466 19.000 -0.007 0.000 1.188 224 A HN 0.858 nan 8.150 nan 0.000 0.492 225 S N 0.928 116.623 115.700 -0.009 0.000 3.864 225 S HA -0.215 4.254 4.470 -0.001 0.000 0.633 225 S C 1.100 175.694 174.600 -0.010 0.000 2.048 225 S CA 1.344 59.539 58.200 -0.008 0.000 2.651 225 S CB -1.620 61.575 63.200 -0.007 0.000 0.315 225 S HN 2.336 nan 8.310 nan 0.000 1.413 226 S N 1.033 116.728 115.700 -0.008 0.000 2.557 226 S HA 0.524 4.993 4.470 -0.001 0.000 0.223 226 S C 0.959 175.554 174.600 -0.009 0.000 0.969 226 S CA 0.617 58.813 58.200 -0.007 0.000 0.927 226 S CB 0.157 63.355 63.200 -0.002 0.000 0.806 226 S HN 1.375 nan 8.310 nan 0.000 0.489 227 G N 0.740 109.531 108.800 -0.014 0.000 2.611 227 G HA2 0.476 4.436 3.960 -0.001 0.000 0.273 227 G HA3 0.476 4.436 3.960 -0.001 0.000 0.273 227 G C -0.728 174.153 174.900 -0.032 0.000 1.305 227 G CA -0.537 44.552 45.100 -0.018 0.000 1.010 227 G HN 0.450 nan 8.290 nan 0.000 0.509 228 E N -1.373 118.804 120.200 -0.039 0.000 2.314 228 E HA 0.533 4.882 4.350 -0.001 0.000 0.272 228 E C -1.148 175.397 176.600 -0.092 0.000 0.884 228 E CA -0.626 55.737 56.400 -0.061 0.000 0.753 228 E CB 1.871 31.575 29.700 0.007 0.000 1.213 228 E HN 0.339 nan 8.360 nan 0.000 0.432 229 I N 2.097 122.583 120.570 -0.141 0.000 2.545 229 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 229 I C -0.722 175.269 176.117 -0.211 0.000 1.040 229 I CA -0.753 60.444 61.300 -0.173 0.000 1.068 229 I CB 2.310 40.241 38.000 -0.115 0.000 1.251 229 I HN 0.325 nan 8.210 nan 0.000 0.424 230 S N 4.680 120.162 115.700 -0.363 0.000 2.530 230 S HA 0.588 5.058 4.470 -0.001 0.000 0.322 230 S C -0.731 173.543 174.600 -0.542 0.000 1.085 230 S CA -0.537 57.244 58.200 -0.699 0.000 1.096 230 S CB 1.861 64.216 63.200 -1.408 0.000 0.988 230 S HN 0.388 nan 8.310 nan 0.000 0.466 231 V N 4.580 124.427 119.914 -0.112 0.000 2.876 231 V HA 0.685 4.805 4.120 -0.001 0.000 0.312 231 V C -2.088 174.315 176.094 0.517 0.000 1.085 231 V CA -0.681 61.729 62.300 0.185 0.000 0.945 231 V CB 2.130 34.100 31.823 0.244 0.000 1.017 231 V HN 0.816 nan 8.190 nan 0.000 0.428 232 Y N 5.569 126.062 120.300 0.322 0.000 2.363 232 Y HA 0.831 5.381 4.550 -0.001 0.000 0.325 232 Y C -0.277 175.759 175.900 0.226 0.000 0.984 232 Y CA -1.129 57.148 58.100 0.295 0.000 1.248 232 Y CB 1.092 39.707 38.460 0.258 0.000 1.116 232 Y HN 0.871 nan 8.280 nan 0.000 0.470 233 A N 3.611 126.640 122.820 0.349 0.000 2.343 233 A HA 0.543 4.862 4.320 -0.001 0.000 0.316 233 A C 0.729 178.380 177.584 0.112 0.000 1.104 233 A CA -0.007 52.100 52.037 0.116 0.000 0.768 233 A CB 0.830 19.900 19.000 0.117 0.000 1.213 233 A HN 0.814 nan 8.150 nan 0.000 0.456 234 T N -0.764 113.779 114.554 -0.018 0.000 3.044 234 T HA 0.022 4.372 4.350 -0.001 0.000 0.255 234 T C 1.350 176.081 174.700 0.052 0.000 1.073 234 T CA 1.332 63.452 62.100 0.033 0.000 1.125 234 T CB 0.051 68.897 68.868 -0.037 0.000 0.908 234 T HN 0.631 nan 8.240 nan 0.000 0.480 235 Q N -0.688 119.126 119.800 0.023 0.000 2.619 235 Q HA 0.367 4.706 4.340 -0.001 0.000 0.230 235 Q C -0.462 175.547 176.000 0.015 0.000 0.871 235 Q CA 0.035 55.850 55.803 0.019 0.000 0.934 235 Q CB 0.988 29.726 28.738 0.000 0.000 1.183 235 Q HN 0.331 nan 8.270 nan 0.000 0.631 236 I N 2.307 122.876 120.570 -0.001 0.000 2.533 236 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 236 I C -1.340 174.760 176.117 -0.027 0.000 1.056 236 I CA -0.813 60.477 61.300 -0.016 0.000 1.057 236 I CB 1.904 39.889 38.000 -0.025 0.000 1.240 236 I HN 0.178 nan 8.210 nan 0.000 0.423 237 L N 6.253 127.444 121.223 -0.053 0.000 2.406 237 L HA 0.549 4.888 4.340 -0.001 0.000 0.272 237 L C -1.073 175.737 176.870 -0.099 0.000 0.980 237 L CA -0.107 54.682 54.840 -0.085 0.000 0.831 237 L CB 1.543 43.503 42.059 -0.166 0.000 1.253 237 L HN 0.446 nan 8.230 nan 0.000 0.406 238 D N 4.475 124.831 120.400 -0.074 0.000 2.427 238 D HA 0.647 5.287 4.640 -0.001 0.000 0.226 238 D C -0.968 175.296 176.300 -0.061 0.000 1.076 238 D CA -0.039 53.922 54.000 -0.066 0.000 0.849 238 D CB 1.594 42.364 40.800 -0.052 0.000 1.052 238 D HN 0.720 nan 8.370 nan 0.000 0.515 239 A N 4.471 127.246 122.820 -0.074 0.000 2.273 239 A HA 0.586 4.905 4.320 -0.001 0.000 0.315 239 A C -0.601 176.957 177.584 -0.043 0.000 1.256 239 A CA -0.817 51.182 52.037 -0.064 0.000 0.851 239 A CB 0.547 19.485 19.000 -0.103 0.000 1.172 239 A HN 0.579 nan 8.150 nan 0.000 0.508 240 N N 2.429 121.112 118.700 -0.029 0.000 2.352 240 N HA 0.556 5.295 4.740 -0.001 0.000 0.291 240 N C -1.485 174.013 175.510 -0.020 0.000 1.040 240 N CA -0.205 52.831 53.050 -0.023 0.000 0.864 240 N CB 2.187 40.663 38.487 -0.020 0.000 1.440 240 N HN 0.543 nan 8.380 nan 0.000 0.483 241 I N 1.287 121.846 120.570 -0.019 0.000 2.533 241 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 241 I C -0.634 175.475 176.117 -0.014 0.000 1.056 241 I CA -1.004 60.284 61.300 -0.019 0.000 1.057 241 I CB 2.515 40.501 38.000 -0.023 0.000 1.240 241 I HN 0.044 nan 8.210 nan 0.000 0.423 242 V N 5.353 125.259 119.914 -0.013 0.000 2.325 242 V HA 0.885 5.004 4.120 -0.001 0.000 0.280 242 V C 0.426 176.515 176.094 -0.009 0.000 1.016 242 V CA -0.047 62.247 62.300 -0.010 0.000 0.818 242 V CB 0.522 32.340 31.823 -0.009 0.000 1.019 242 V HN 1.145 nan 8.190 nan 0.000 0.434 243 G N 4.137 112.932 108.800 -0.008 0.000 2.250 243 G HA2 0.014 3.974 3.960 -0.001 0.000 0.252 243 G HA3 0.014 3.974 3.960 -0.001 0.000 0.252 243 G C 0.385 175.281 174.900 -0.007 0.000 1.325 243 G CA 0.094 45.190 45.100 -0.007 0.000 1.091 243 G HN 1.068 nan 8.290 nan 0.000 0.476 244 S N -0.068 115.628 115.700 -0.006 0.000 2.540 244 S HA 0.533 5.002 4.470 -0.001 0.000 0.218 244 S C 1.335 175.931 174.600 -0.008 0.000 0.977 244 S CA 1.034 59.232 58.200 -0.004 0.000 0.918 244 S CB 0.340 63.541 63.200 0.000 0.000 0.806 244 S HN 1.843 nan 8.310 nan 0.000 0.496 245 G N 0.836 109.626 108.800 -0.016 0.000 2.683 245 G HA2 0.491 4.451 3.960 -0.001 0.000 0.260 245 G HA3 0.491 4.451 3.960 -0.001 0.000 0.260 245 G C -0.632 174.236 174.900 -0.053 0.000 1.238 245 G CA -0.569 44.513 45.100 -0.029 0.000 0.934 245 G HN 0.477 nan 8.290 nan 0.000 0.534 246 E N -1.140 118.999 120.200 -0.102 0.000 2.314 246 E HA 0.410 4.759 4.350 -0.001 0.000 0.272 246 E C -1.055 175.325 176.600 -0.368 0.000 0.884 246 E CA -0.505 55.771 56.400 -0.208 0.000 0.753 246 E CB 2.636 32.210 29.700 -0.210 0.000 1.213 246 E HN 0.281 nan 8.360 nan 0.000 0.432 247 I N 3.071 123.442 120.570 -0.331 0.000 2.389 247 I HA 0.267 4.436 4.170 -0.001 0.000 0.288 247 I C -0.608 175.363 176.117 -0.243 0.000 0.999 247 I CA -0.777 60.363 61.300 -0.267 0.000 1.129 247 I CB 0.933 38.890 38.000 -0.073 0.000 1.288 247 I HN 0.349 nan 8.210 nan 0.000 0.444 248 H N 6.528 125.672 119.070 0.123 0.000 2.511 248 H HA 0.382 4.937 4.556 -0.001 0.000 0.328 248 H C -1.197 174.371 175.328 0.401 0.000 1.044 248 H CA -0.564 55.624 56.048 0.234 0.000 1.212 248 H CB 1.400 31.294 29.762 0.220 0.000 1.428 248 H HN 0.542 nan 8.280 nan 0.000 0.483 249 Y N 0.905 121.422 120.300 0.361 0.000 2.536 249 Y HA 0.585 5.135 4.550 -0.001 0.000 0.347 249 Y C -0.715 175.350 175.900 0.275 0.000 1.000 249 Y CA -1.259 57.056 58.100 0.358 0.000 1.051 249 Y CB 1.683 40.274 38.460 0.219 0.000 1.259 249 Y HN 0.547 nan 8.280 nan 0.000 0.468 250 K N 1.672 122.261 120.400 0.315 0.000 2.378 250 K HA 0.928 5.248 4.320 -0.001 0.000 0.244 250 K C -0.179 176.571 176.600 0.250 0.000 1.039 250 K CA -0.776 55.510 56.287 -0.002 0.000 0.863 250 K CB 1.937 34.237 32.500 -0.334 0.000 1.326 250 K HN 1.609 nan 8.250 nan 0.000 0.460 251 G N 0.478 109.353 108.800 0.125 0.000 2.710 251 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.668 251 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.668 251 G C -1.365 173.670 174.900 0.226 0.000 1.320 251 G CA -0.261 45.026 45.100 0.312 0.000 0.860 251 G HN 0.688 nan 8.290 nan 0.000 0.538 252 D N 1.659 122.184 120.400 0.209 0.000 2.943 252 D HA 0.314 4.953 4.640 -0.001 0.000 0.347 252 D C -1.828 174.572 176.300 0.166 0.000 1.305 252 D CA -0.535 53.569 54.000 0.175 0.000 0.870 252 D CB 1.100 41.965 40.800 0.108 0.000 1.081 252 D HN 0.419 nan 8.370 nan 0.000 0.492 253 P HA 0.160 nan 4.420 nan 0.000 0.274 253 P C -0.110 177.241 177.300 0.085 0.000 1.256 253 P CA -0.281 62.887 63.100 0.114 0.000 0.795 253 P CB 1.536 33.292 31.700 0.093 0.000 1.038 254 E N 0.280 120.504 120.200 0.039 0.000 2.257 254 E HA 0.296 4.645 4.350 -0.001 0.000 0.278 254 E C -0.221 176.363 176.600 -0.026 0.000 1.049 254 E CA -0.295 56.115 56.400 0.017 0.000 0.876 254 E CB 0.414 30.120 29.700 0.010 0.000 1.035 254 E HN 0.362 nan 8.360 nan 0.000 0.419 255 I N 2.242 122.783 120.570 -0.048 0.000 2.392 255 I HA 0.186 4.355 4.170 -0.001 0.000 0.295 255 I C -0.717 175.354 176.117 -0.076 0.000 0.985 255 I CA -0.379 60.845 61.300 -0.126 0.000 1.221 255 I CB 1.172 39.014 38.000 -0.264 0.000 1.366 255 I HN 0.366 nan 8.210 nan 0.000 0.467 256 S N 7.032 122.685 115.700 -0.080 0.000 2.433 256 S HA 0.459 4.929 4.470 -0.001 0.000 0.310 256 S C -0.758 173.807 174.600 -0.059 0.000 1.097 256 S CA -0.780 57.388 58.200 -0.053 0.000 1.103 256 S CB 1.174 64.349 63.200 -0.042 0.000 0.992 256 S HN 0.468 nan 8.310 nan 0.000 0.469 257 K N 1.621 121.997 120.400 -0.041 0.000 2.164 257 K HA 0.663 4.983 4.320 -0.001 0.000 0.258 257 K C -0.539 176.048 176.600 -0.022 0.000 0.951 257 K CA -0.616 55.650 56.287 -0.034 0.000 0.844 257 K CB 1.754 34.244 32.500 -0.016 0.000 1.099 257 K HN 0.482 nan 8.250 nan 0.000 0.435 258 S N 3.610 119.297 115.700 -0.021 0.000 2.614 258 S HA 0.450 4.919 4.470 -0.001 0.000 0.259 258 S C -1.034 173.559 174.600 -0.013 0.000 1.118 258 S CA -0.665 57.526 58.200 -0.015 0.000 1.065 258 S CB 0.155 63.344 63.200 -0.017 0.000 1.121 258 S HN 0.560 nan 8.310 nan 0.000 0.458 262 S N -0.711 114.990 115.700 0.001 0.000 2.593 262 S HA 0.395 4.865 4.470 -0.001 0.000 0.217 262 S C 1.324 175.927 174.600 0.005 0.000 0.966 262 S CA 0.765 58.967 58.200 0.004 0.000 0.914 262 S CB -0.119 63.084 63.200 0.005 0.000 0.776 262 S HN 1.361 nan 8.310 nan 0.000 0.523 263 G N 1.335 110.135 108.800 -0.000 0.000 2.631 263 G HA2 0.482 4.442 3.960 -0.001 0.000 0.271 263 G HA3 0.482 4.442 3.960 -0.001 0.000 0.271 263 G C -0.286 174.614 174.900 0.000 0.000 1.302 263 G CA 0.073 45.170 45.100 -0.004 0.000 1.002 263 G HN 1.000 nan 8.290 nan 0.000 0.519 264 S N -1.959 113.737 115.700 -0.006 0.000 2.565 264 S HA 0.635 5.104 4.470 -0.001 0.000 0.269 264 S C -1.121 173.480 174.600 0.001 0.000 1.153 264 S CA -0.885 57.321 58.200 0.010 0.000 0.835 264 S CB 1.522 64.739 63.200 0.029 0.000 1.122 264 S HN 0.564 nan 8.310 nan 0.000 0.462 265 I N 2.687 123.282 120.570 0.042 0.000 2.465 265 I HA 0.511 4.680 4.170 -0.001 0.000 0.291 265 I C -1.022 175.188 176.117 0.154 0.000 1.014 265 I CA -0.624 60.728 61.300 0.087 0.000 1.093 265 I CB 1.869 39.926 38.000 0.096 0.000 1.267 265 I HN 0.852 nan 8.210 nan 0.000 0.431 266 N N 5.667 124.497 118.700 0.216 0.000 2.287 266 N HA 0.296 5.035 4.740 -0.001 0.000 0.289 266 N C -1.499 174.073 175.510 0.103 0.000 1.066 266 N CA -0.964 52.194 53.050 0.181 0.000 0.841 266 N CB 2.534 41.118 38.487 0.161 0.000 1.599 266 N HN 0.476 nan 8.380 nan 0.000 0.476 267 K N 1.293 121.603 120.400 -0.150 0.000 2.172 267 K HA 0.449 4.769 4.320 -0.001 0.000 0.276 267 K C -0.328 176.099 176.600 -0.288 0.000 1.013 267 K CA -0.633 55.291 56.287 -0.606 0.000 0.913 267 K CB 0.916 32.992 32.500 -0.708 0.000 1.055 267 K HN 0.524 nan 8.250 nan 0.000 0.461 268 V N -0.756 118.988 119.914 -0.284 0.000 2.960 268 V HA 0.529 4.648 4.120 -0.001 0.000 0.315 268 V C -0.124 175.804 176.094 -0.277 0.000 1.087 268 V CA -1.132 61.033 62.300 -0.225 0.000 0.982 268 V CB 1.500 33.194 31.823 -0.216 0.000 1.039 268 V HN 0.564 nan 8.190 nan 0.000 0.437 269 K N 0.000 120.257 120.400 -0.239 0.000 2.780 269 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 269 K CA 0.000 56.149 56.287 -0.231 0.000 0.838 269 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543