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 1s64_1_H DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.904 176.870 0.057 0.000 1.165 18 L CA 0.000 54.857 54.840 0.029 0.000 0.813 18 L CB 0.000 42.073 42.059 0.023 0.000 0.961 19 D N 1.046 121.482 120.400 0.059 0.000 2.616 19 D HA 0.426 5.066 4.640 -0.000 0.000 0.260 19 D C -0.391 176.016 176.300 0.177 0.000 1.158 19 D CA -0.564 53.504 54.000 0.112 0.000 1.085 19 D CB 1.000 41.853 40.800 0.088 0.000 1.222 19 D HN 0.142 nan 8.370 nan 0.000 0.626 20 F N 0.597 120.578 119.950 0.052 0.000 2.439 20 F HA 0.245 4.772 4.527 -0.000 0.000 0.356 20 F C -0.195 175.616 175.800 0.020 0.000 1.161 20 F CA -1.153 56.904 58.000 0.094 0.000 1.151 20 F CB -0.084 38.992 39.000 0.127 0.000 1.222 20 F HN 0.087 nan 8.300 nan 0.000 0.558 21 L N 7.448 128.392 121.223 -0.466 0.000 2.544 21 L HA 0.102 4.442 4.340 -0.000 0.000 0.240 21 L C 1.990 178.267 176.870 -0.988 0.000 1.421 21 L CA 0.508 54.954 54.840 -0.655 0.000 1.206 21 L CB -1.509 40.155 42.059 -0.658 0.000 1.463 21 L HN 0.643 nan 8.230 nan 0.000 0.437 22 R N 0.384 120.331 120.500 -0.923 0.000 2.133 22 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 22 R C 1.406 177.494 176.300 -0.354 0.000 1.137 22 R CA 2.245 57.944 56.100 -0.668 0.000 0.947 22 R CB 0.100 30.266 30.300 -0.224 0.000 0.865 22 R HN 0.494 nan 8.270 nan 0.000 0.437 23 D N -0.146 120.087 120.400 -0.278 0.000 2.092 23 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 23 D C 2.084 178.253 176.300 -0.217 0.000 0.994 23 D CA 1.282 55.173 54.000 -0.181 0.000 0.828 23 D CB -0.307 40.407 40.800 -0.144 0.000 0.963 23 D HN 0.338 nan 8.370 nan 0.000 0.450 24 R N -0.130 120.162 120.500 -0.347 0.000 2.117 24 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 24 R C 2.214 178.327 176.300 -0.311 0.000 1.143 24 R CA 1.037 56.927 56.100 -0.349 0.000 0.968 24 R CB -0.276 29.743 30.300 -0.469 0.000 0.863 24 R HN 0.420 nan 8.270 nan 0.000 0.444 25 H N -0.557 118.340 119.070 -0.287 0.000 2.428 25 H HA -0.017 4.539 4.556 -0.000 0.000 0.296 25 H C 2.218 177.432 175.328 -0.189 0.000 1.062 25 H CA 0.980 56.825 56.048 -0.338 0.000 1.350 25 H CB -0.185 29.366 29.762 -0.352 0.000 1.403 25 H HN -0.004 nan 8.280 nan 0.000 0.533 26 V N 0.681 120.621 119.914 0.042 0.000 2.358 26 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 26 V C 2.726 178.883 176.094 0.104 0.000 1.047 26 V CA 1.717 64.097 62.300 0.134 0.000 1.035 26 V CB -0.477 31.393 31.823 0.078 0.000 0.658 26 V HN 0.231 nan 8.190 nan 0.000 0.452 27 R N -0.900 119.616 120.500 0.026 0.000 2.075 27 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 27 R C 2.049 178.364 176.300 0.025 0.000 1.126 27 R CA 1.667 57.773 56.100 0.009 0.000 0.963 27 R CB -1.291 28.990 30.300 -0.031 0.000 0.858 27 R HN 0.728 nan 8.270 nan 0.000 0.435 28 F N 0.463 120.330 119.950 -0.139 0.000 2.091 28 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 28 F C 1.919 177.663 175.800 -0.095 0.000 1.103 28 F CA 1.741 59.637 58.000 -0.174 0.000 1.228 28 F CB -0.394 38.432 39.000 -0.290 0.000 0.984 28 F HN 0.140 nan 8.300 nan 0.000 0.477 29 F N 0.309 120.394 119.950 0.225 0.000 2.234 29 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 29 F C 2.509 178.274 175.800 -0.057 0.000 1.087 29 F CA 0.966 59.019 58.000 0.089 0.000 1.340 29 F CB -0.479 38.597 39.000 0.126 0.000 1.031 29 F HN 0.054 nan 8.300 nan 0.000 0.500 30 Q N 0.130 120.006 119.800 0.127 0.000 2.084 30 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 30 Q C 2.196 178.157 176.000 -0.064 0.000 0.978 30 Q CA 1.327 57.140 55.803 0.018 0.000 0.844 30 Q CB -0.302 28.438 28.738 0.003 0.000 0.898 30 Q HN 0.381 nan 8.270 nan 0.000 0.426 31 R N -0.029 120.399 120.500 -0.121 0.000 2.105 31 R HA -0.125 4.214 4.340 -0.000 0.000 0.239 31 R C 2.426 178.589 176.300 -0.228 0.000 1.135 31 R CA 1.476 57.461 56.100 -0.191 0.000 0.967 31 R CB -0.367 29.776 30.300 -0.262 0.000 0.861 31 R HN 0.295 nan 8.270 nan 0.000 0.442 32 C N 0.118 119.270 119.300 -0.246 0.000 2.422 32 C HA -0.034 4.426 4.460 -0.000 0.000 0.279 32 C C 1.997 176.894 174.990 -0.155 0.000 1.305 32 C CA 0.338 59.230 59.018 -0.210 0.000 1.757 32 C CB -0.658 27.028 27.740 -0.091 0.000 1.962 32 C HN 0.392 nan 8.230 nan 0.000 0.499 33 L N 0.559 121.702 121.223 -0.134 0.000 2.554 33 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 33 L C 1.981 178.735 176.870 -0.193 0.000 1.137 33 L CA 1.338 56.075 54.840 -0.171 0.000 0.863 33 L CB -1.440 40.531 42.059 -0.146 0.000 0.985 33 L HN 0.573 nan 8.230 nan 0.000 0.451 34 Q N -1.027 118.675 119.800 -0.163 0.000 2.349 34 Q HA 0.235 4.575 4.340 -0.000 0.000 0.455 34 Q C -0.253 175.663 176.000 -0.140 0.000 1.031 34 Q CA 0.054 55.768 55.803 -0.147 0.000 0.693 34 Q CB 0.297 28.963 28.738 -0.119 0.000 3.634 34 Q HN 0.047 nan 8.270 nan 0.000 0.358 35 V N 1.603 121.447 119.914 -0.115 0.000 2.540 35 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 35 V C -0.809 175.235 176.094 -0.082 0.000 1.035 35 V CA -0.564 61.684 62.300 -0.087 0.000 0.873 35 V CB 1.663 33.450 31.823 -0.061 0.000 0.992 35 V HN 0.290 nan 8.190 nan 0.000 0.428 36 L N 4.907 126.099 121.223 -0.052 0.000 2.334 36 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 36 L C -2.341 174.593 176.870 0.107 0.000 1.013 36 L CA -1.823 53.006 54.840 -0.018 0.000 0.816 36 L CB 1.571 43.590 42.059 -0.067 0.000 1.278 36 L HN 0.419 nan 8.230 nan 0.000 0.431 37 P HA 0.037 nan 4.420 nan 0.000 0.272 37 P C 0.383 177.784 177.300 0.168 0.000 1.230 37 P CA -0.391 62.813 63.100 0.174 0.000 0.788 37 P CB 0.662 32.472 31.700 0.183 0.000 0.949 38 E N 1.334 121.575 120.200 0.069 0.000 2.396 38 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 38 E C 1.873 178.462 176.600 -0.018 0.000 1.023 38 E CA 0.727 57.151 56.400 0.040 0.000 0.857 38 E CB 0.022 29.734 29.700 0.020 0.000 0.775 38 E HN 0.368 nan 8.360 nan 0.000 0.525 39 R N 0.040 120.471 120.500 -0.115 0.000 2.341 39 R HA -0.130 4.210 4.340 -0.000 0.000 0.213 39 R C 0.806 176.808 176.300 -0.497 0.000 1.082 39 R CA 1.375 57.281 56.100 -0.325 0.000 1.017 39 R CB -1.063 28.955 30.300 -0.470 0.000 0.860 39 R HN 0.320 nan 8.270 nan 0.000 0.473 40 Y N 0.104 120.420 120.300 0.026 0.000 2.720 40 Y HA 0.116 4.666 4.550 -0.000 0.000 0.277 40 Y C 2.276 178.194 175.900 0.031 0.000 1.144 40 Y CA 0.037 58.157 58.100 0.034 0.000 1.221 40 Y CB 0.438 38.914 38.460 0.028 0.000 1.163 40 Y HN 0.342 nan 8.280 nan 0.000 0.537 41 S N -0.829 114.925 115.700 0.090 0.000 2.400 41 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 41 S C 2.046 176.681 174.600 0.058 0.000 1.025 41 S CA 1.442 59.684 58.200 0.069 0.000 0.993 41 S CB -0.747 62.475 63.200 0.036 0.000 0.808 41 S HN 0.498 nan 8.310 nan 0.000 0.478 42 S N 1.462 117.197 115.700 0.058 0.000 2.595 42 S HA 0.167 4.637 4.470 -0.000 0.000 0.235 42 S C 1.414 176.049 174.600 0.058 0.000 0.974 42 S CA 0.481 58.710 58.200 0.049 0.000 0.942 42 S CB -0.737 62.497 63.200 0.056 0.000 0.766 42 S HN 0.575 nan 8.310 nan 0.000 0.536 43 L N 0.385 121.662 121.223 0.089 0.000 2.607 43 L HA 0.261 4.601 4.340 -0.000 0.000 0.228 43 L C 2.483 179.378 176.870 0.042 0.000 1.123 43 L CA 0.241 55.133 54.840 0.087 0.000 0.890 43 L CB -0.260 41.882 42.059 0.138 0.000 1.103 43 L HN 0.234 nan 8.230 nan 0.000 0.468 44 E N 1.327 121.539 120.200 0.021 0.000 2.048 44 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 44 E C 2.005 178.560 176.600 -0.075 0.000 1.021 44 E CA 2.449 58.849 56.400 0.000 0.000 0.825 44 E CB -0.238 29.454 29.700 -0.014 0.000 0.756 44 E HN 0.413 nan 8.360 nan 0.000 0.454 45 T N -2.285 112.129 114.554 -0.233 0.000 3.163 45 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 45 T C 0.926 175.514 174.700 -0.186 0.000 1.156 45 T CA 0.668 62.544 62.100 -0.373 0.000 1.072 45 T CB -0.351 68.174 68.868 -0.572 0.000 0.937 45 T HN 0.141 nan 8.240 nan 0.000 0.528 46 S N -0.663 114.981 115.700 -0.094 0.000 2.901 46 S HA 0.418 4.888 4.470 -0.000 0.000 0.248 46 S C 0.990 175.590 174.600 0.001 0.000 1.021 46 S CA -0.987 57.168 58.200 -0.074 0.000 1.090 46 S CB 0.230 63.390 63.200 -0.066 0.000 1.039 46 S HN 0.325 nan 8.310 nan 0.000 0.514 47 R N 0.086 120.625 120.500 0.066 0.000 2.115 47 R HA 0.139 4.479 4.340 -0.000 0.000 0.226 47 R C 1.916 178.331 176.300 0.191 0.000 1.100 47 R CA 0.931 57.117 56.100 0.144 0.000 0.980 47 R CB -0.369 30.079 30.300 0.247 0.000 0.875 47 R HN 0.402 nan 8.270 nan 0.000 0.445 48 L N 1.044 122.360 121.223 0.155 0.000 2.131 48 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 48 L C 2.234 179.073 176.870 -0.052 0.000 1.092 48 L CA 2.214 57.114 54.840 0.100 0.000 0.759 48 L CB -0.768 41.244 42.059 -0.079 0.000 0.903 48 L HN 0.273 nan 8.230 nan 0.000 0.435 49 T N -3.794 110.667 114.554 -0.156 0.000 3.023 49 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 49 T C 1.914 176.328 174.700 -0.476 0.000 1.093 49 T CA 0.788 62.663 62.100 -0.376 0.000 1.129 49 T CB -0.375 68.262 68.868 -0.385 0.000 0.899 49 T HN 0.182 nan 8.240 nan 0.000 0.491 50 I N 2.159 122.629 120.570 -0.166 0.000 2.353 50 I HA 0.097 4.267 4.170 -0.000 0.000 0.248 50 I C 3.061 179.148 176.117 -0.051 0.000 1.119 50 I CA 0.921 62.209 61.300 -0.021 0.000 1.417 50 I CB -1.677 36.359 38.000 0.060 0.000 1.078 50 I HN 0.380 nan 8.210 nan 0.000 0.421 51 A N 0.758 123.552 122.820 -0.043 0.000 1.902 51 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 51 A C 2.297 179.792 177.584 -0.149 0.000 1.181 51 A CA 1.355 53.361 52.037 -0.051 0.000 0.623 51 A CB -1.064 18.005 19.000 0.115 0.000 0.818 51 A HN 0.383 nan 8.150 nan 0.000 0.443 52 F N -0.065 119.671 119.950 -0.356 0.000 2.095 52 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 52 F C 1.974 177.421 175.800 -0.588 0.000 1.104 52 F CA 1.760 59.458 58.000 -0.503 0.000 1.232 52 F CB -0.488 38.120 39.000 -0.653 0.000 0.987 52 F HN 0.253 nan 8.300 nan 0.000 0.475 53 F N 0.190 119.797 119.950 -0.572 0.000 2.161 53 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 53 F C 2.582 177.827 175.800 -0.926 0.000 1.089 53 F CA 0.572 58.062 58.000 -0.850 0.000 1.282 53 F CB -0.783 38.062 39.000 -0.258 0.000 1.010 53 F HN 0.145 nan 8.300 nan 0.000 0.485 54 A N 0.300 122.863 122.820 -0.427 0.000 1.898 54 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 54 A C 2.135 179.353 177.584 -0.611 0.000 1.183 54 A CA 0.962 52.680 52.037 -0.532 0.000 0.622 54 A CB -0.846 18.090 19.000 -0.107 0.000 0.824 54 A HN 0.327 nan 8.150 nan 0.000 0.444 55 L N -1.039 119.902 121.223 -0.471 0.000 2.023 55 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 55 L C 2.877 179.468 176.870 -0.465 0.000 1.073 55 L CA 1.534 56.149 54.840 -0.375 0.000 0.745 55 L CB -0.553 41.340 42.059 -0.278 0.000 0.900 55 L HN 0.450 nan 8.230 nan 0.000 0.435 56 S N -0.069 115.202 115.700 -0.715 0.000 2.399 56 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 56 S C 1.927 176.281 174.600 -0.410 0.000 1.022 56 S CA 1.301 59.095 58.200 -0.676 0.000 0.983 56 S CB -0.354 62.045 63.200 -1.335 0.000 0.803 56 S HN 0.538 nan 8.310 nan 0.000 0.480 57 G N 1.050 109.461 108.800 -0.648 0.000 2.403 57 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 57 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 57 G C 1.377 176.112 174.900 -0.275 0.000 1.154 57 G CA 0.562 45.321 45.100 -0.568 0.000 0.784 57 G HN 0.509 nan 8.290 nan 0.000 0.538 58 L N 0.322 121.356 121.223 -0.314 0.000 2.109 58 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 58 L C 2.540 179.394 176.870 -0.026 0.000 1.086 58 L CA 1.125 55.948 54.840 -0.029 0.000 0.760 58 L CB -0.265 41.771 42.059 -0.038 0.000 0.910 58 L HN 0.156 nan 8.230 nan 0.000 0.437 59 D N 0.268 120.610 120.400 -0.097 0.000 2.117 59 D HA -0.252 4.388 4.640 -0.000 0.000 0.197 59 D C 2.132 178.416 176.300 -0.027 0.000 0.987 59 D CA 1.413 55.375 54.000 -0.064 0.000 0.829 59 D CB 0.077 40.816 40.800 -0.102 0.000 0.961 59 D HN 0.029 nan 8.370 nan 0.000 0.460 60 M N -0.330 119.252 119.600 -0.030 0.000 2.279 60 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 60 M C 1.539 177.865 176.300 0.043 0.000 1.062 60 M CA 1.058 56.350 55.300 -0.013 0.000 1.099 60 M CB -0.049 32.519 32.600 -0.053 0.000 1.394 60 M HN 0.076 nan 8.290 nan 0.000 0.426 61 L N -1.263 120.016 121.223 0.093 0.000 2.628 61 L HA 0.125 4.465 4.340 -0.000 0.000 0.229 61 L C 0.083 177.012 176.870 0.097 0.000 1.137 61 L CA -0.191 54.737 54.840 0.147 0.000 0.909 61 L CB -0.361 41.837 42.059 0.233 0.000 1.137 61 L HN 0.242 nan 8.230 nan 0.000 0.470 62 D N 0.625 121.058 120.400 0.056 0.000 2.812 62 D HA -0.204 4.436 4.640 -0.000 0.000 0.237 62 D C 0.113 176.437 176.300 0.040 0.000 1.162 62 D CA 0.668 54.690 54.000 0.037 0.000 0.740 62 D CB -0.680 40.143 40.800 0.037 0.000 1.000 62 D HN 0.201 nan 8.370 nan 0.000 0.416 63 S N 0.338 116.060 115.700 0.038 0.000 3.073 63 S HA 0.175 4.645 4.470 -0.000 0.000 0.252 63 S C 1.390 176.002 174.600 0.019 0.000 0.953 63 S CA -0.602 57.620 58.200 0.037 0.000 1.105 63 S CB 0.230 63.469 63.200 0.065 0.000 1.070 63 S HN 0.419 nan 8.310 nan 0.000 0.574 64 L N 2.238 123.461 121.223 0.001 0.000 2.549 64 L HA -0.088 4.252 4.340 -0.000 0.000 0.229 64 L C 2.256 179.121 176.870 -0.008 0.000 1.158 64 L CA 1.096 55.927 54.840 -0.015 0.000 0.842 64 L CB -0.182 41.862 42.059 -0.026 0.000 0.952 64 L HN 0.506 nan 8.230 nan 0.000 0.452 65 D N 0.031 120.432 120.400 0.001 0.000 2.269 65 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 65 D C 1.701 178.001 176.300 -0.001 0.000 0.963 65 D CA 1.251 55.252 54.000 0.001 0.000 0.864 65 D CB -0.288 40.515 40.800 0.004 0.000 0.936 65 D HN 0.349 nan 8.370 nan 0.000 0.505 66 V N -0.341 119.574 119.914 0.001 0.000 3.623 66 V HA 0.127 4.247 4.120 -0.000 0.000 0.274 66 V C 0.699 176.787 176.094 -0.010 0.000 1.244 66 V CA 0.179 62.478 62.300 -0.001 0.000 1.182 66 V CB -1.223 30.604 31.823 0.007 0.000 0.925 66 V HN 0.213 nan 8.190 nan 0.000 0.462 67 V N -2.525 117.381 119.914 -0.013 0.000 3.007 67 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 67 V C -0.325 175.761 176.094 -0.013 0.000 1.120 67 V CA -0.963 61.324 62.300 -0.021 0.000 0.980 67 V CB 1.899 33.703 31.823 -0.032 0.000 1.033 67 V HN 0.226 nan 8.190 nan 0.000 0.429 68 N N 2.629 121.321 118.700 -0.013 0.000 2.508 68 N HA 0.213 4.953 4.740 -0.000 0.000 0.253 68 N C 0.947 176.466 175.510 0.014 0.000 1.145 68 N CA 0.044 53.094 53.050 0.001 0.000 0.973 68 N CB 0.766 39.254 38.487 0.002 0.000 1.305 68 N HN 0.825 nan 8.380 nan 0.000 0.506 69 K N 1.460 121.870 120.400 0.016 0.000 2.127 69 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 69 K C 1.586 178.220 176.600 0.056 0.000 1.047 69 K CA 2.185 58.488 56.287 0.028 0.000 0.927 69 K CB -0.116 32.397 32.500 0.022 0.000 0.716 69 K HN 0.639 nan 8.250 nan 0.000 0.450 70 D N 1.787 122.222 120.400 0.058 0.000 2.117 70 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 70 D C 1.677 178.043 176.300 0.109 0.000 0.982 70 D CA 1.476 55.525 54.000 0.081 0.000 0.828 70 D CB -0.381 40.457 40.800 0.064 0.000 0.967 70 D HN 0.165 nan 8.370 nan 0.000 0.464 71 D N 0.093 120.546 120.400 0.090 0.000 2.097 71 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 71 D C 2.299 178.703 176.300 0.174 0.000 0.989 71 D CA 0.590 54.657 54.000 0.112 0.000 0.827 71 D CB -0.286 40.546 40.800 0.054 0.000 0.966 71 D HN 0.530 nan 8.370 nan 0.000 0.456 72 I N 0.949 121.600 120.570 0.134 0.000 2.286 72 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 72 I C 2.440 178.714 176.117 0.263 0.000 1.115 72 I CA 0.673 62.089 61.300 0.194 0.000 1.392 72 I CB -0.178 37.879 38.000 0.095 0.000 1.065 72 I HN -0.041 nan 8.210 nan 0.000 0.418 73 I N 0.462 121.145 120.570 0.189 0.000 2.286 73 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 73 I C 2.529 178.817 176.117 0.286 0.000 1.115 73 I CA 1.163 62.575 61.300 0.186 0.000 1.392 73 I CB -0.378 37.737 38.000 0.192 0.000 1.065 73 I HN 0.238 nan 8.210 nan 0.000 0.418 74 E N -0.048 120.338 120.200 0.310 0.000 2.072 74 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 74 E C 1.721 178.534 176.600 0.355 0.000 0.985 74 E CA 1.158 57.762 56.400 0.340 0.000 0.801 74 E CB -0.472 29.432 29.700 0.340 0.000 0.750 74 E HN 0.603 nan 8.360 nan 0.000 0.452 75 W N 1.846 123.280 121.300 0.224 0.000 2.335 75 W HA -0.137 4.523 4.660 -0.000 0.000 0.311 75 W C 2.004 178.589 176.519 0.111 0.000 1.213 75 W CA 1.459 58.935 57.345 0.218 0.000 1.274 75 W CB -0.475 29.082 29.460 0.163 0.000 1.148 75 W HN -0.058 nan 8.180 nan 0.000 0.498 76 I N -0.612 119.969 120.570 0.018 0.000 2.179 76 I HA -0.367 3.803 4.170 -0.000 0.000 0.242 76 I C 2.095 178.118 176.117 -0.156 0.000 1.088 76 I CA 1.452 62.600 61.300 -0.253 0.000 1.357 76 I CB -0.866 37.038 38.000 -0.161 0.000 1.051 76 I HN -0.065 nan 8.210 nan 0.000 0.409 77 Y N 1.045 121.334 120.300 -0.018 0.000 2.403 77 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 77 Y C 2.904 178.655 175.900 -0.249 0.000 1.143 77 Y CA 1.301 59.369 58.100 -0.053 0.000 1.257 77 Y CB -0.576 37.864 38.460 -0.034 0.000 0.984 77 Y HN 0.270 nan 8.280 nan 0.000 0.550 78 S N -1.044 114.523 115.700 -0.222 0.000 2.515 78 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 78 S C 1.510 175.881 174.600 -0.383 0.000 0.987 78 S CA 0.614 58.534 58.200 -0.465 0.000 0.936 78 S CB -0.608 62.111 63.200 -0.803 0.000 0.766 78 S HN 0.484 nan 8.310 nan 0.000 0.528 79 L N 0.518 121.528 121.223 -0.356 0.000 2.592 79 L HA 0.278 4.617 4.340 -0.000 0.000 0.227 79 L C 1.302 177.940 176.870 -0.386 0.000 1.127 79 L CA -0.019 54.631 54.840 -0.317 0.000 0.884 79 L CB -0.182 41.690 42.059 -0.311 0.000 1.065 79 L HN 0.408 nan 8.230 nan 0.000 0.457 80 Q N 1.430 120.872 119.800 -0.596 0.000 2.296 80 Q HA 0.190 4.530 4.340 -0.000 0.000 0.262 80 Q C -0.716 174.955 176.000 -0.548 0.000 0.981 80 Q CA -0.264 54.920 55.803 -1.031 0.000 0.905 80 Q CB 1.443 29.548 28.738 -1.055 0.000 1.186 80 Q HN -0.015 nan 8.270 nan 0.000 0.399 81 V N 6.941 126.571 119.914 -0.473 0.000 2.356 81 V HA 0.166 4.286 4.120 -0.000 0.000 0.258 81 V C 0.216 176.163 176.094 -0.244 0.000 1.065 81 V CA -0.131 62.001 62.300 -0.279 0.000 0.935 81 V CB 0.083 31.788 31.823 -0.197 0.000 1.061 81 V HN 0.723 nan 8.190 nan 0.000 0.484 82 L N 7.859 128.958 121.223 -0.206 0.000 2.399 82 L HA 0.498 4.838 4.340 -0.000 0.000 0.265 82 L C -1.838 174.961 176.870 -0.118 0.000 1.089 82 L CA -1.823 52.921 54.840 -0.161 0.000 0.802 82 L CB 1.408 43.377 42.059 -0.150 0.000 1.180 82 L HN 0.389 nan 8.230 nan 0.000 0.454 83 P HA 0.077 nan 4.420 nan 0.000 0.271 83 P C -0.534 176.724 177.300 -0.071 0.000 1.216 83 P CA -0.364 62.689 63.100 -0.078 0.000 0.776 83 P CB 0.708 32.366 31.700 -0.070 0.000 0.881 84 T N -1.742 112.775 114.554 -0.062 0.000 2.766 84 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 84 T C 1.748 176.419 174.700 -0.049 0.000 1.024 84 T CA 0.287 62.355 62.100 -0.054 0.000 1.018 84 T CB -0.282 68.558 68.868 -0.047 0.000 1.002 84 T HN 0.460 nan 8.240 nan 0.000 0.532 85 E N 1.135 121.308 120.200 -0.045 0.000 2.065 85 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 85 E C 1.542 178.119 176.600 -0.038 0.000 1.016 85 E CA 1.935 58.311 56.400 -0.040 0.000 0.818 85 E CB -1.404 28.274 29.700 -0.036 0.000 0.749 85 E HN 0.978 nan 8.360 nan 0.000 0.453 86 D N -0.449 119.928 120.400 -0.037 0.000 2.352 86 D HA -0.044 4.596 4.640 -0.000 0.000 0.232 86 D C 0.291 176.569 176.300 -0.037 0.000 1.055 86 D CA 0.330 54.309 54.000 -0.035 0.000 0.891 86 D CB -0.579 40.201 40.800 -0.033 0.000 0.897 86 D HN 0.517 nan 8.370 nan 0.000 0.529 87 R N 0.025 120.500 120.500 -0.041 0.000 3.387 87 R HA -0.171 4.169 4.340 -0.000 0.000 0.254 87 R C 0.470 176.745 176.300 -0.041 0.000 1.006 87 R CA 0.904 56.978 56.100 -0.044 0.000 0.677 87 R CB -2.874 27.401 30.300 -0.042 0.000 1.063 87 R HN 0.442 nan 8.270 nan 0.000 0.453 88 S N -0.143 115.532 115.700 -0.042 0.000 2.597 88 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 88 S C 0.865 175.439 174.600 -0.044 0.000 0.955 88 S CA 0.036 58.212 58.200 -0.041 0.000 0.933 88 S CB 0.147 63.323 63.200 -0.040 0.000 0.788 88 S HN 0.555 nan 8.310 nan 0.000 0.488 89 N N 0.967 119.639 118.700 -0.047 0.000 2.365 89 N HA 0.206 4.946 4.740 -0.000 0.000 0.257 89 N C 0.772 176.251 175.510 -0.051 0.000 1.287 89 N CA -0.398 52.621 53.050 -0.050 0.000 0.882 89 N CB -0.498 37.956 38.487 -0.054 0.000 1.250 89 N HN 0.313 nan 8.380 nan 0.000 0.507 90 L N 0.354 121.548 121.223 -0.047 0.000 2.042 90 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 90 L C 0.870 177.715 176.870 -0.041 0.000 1.076 90 L CA 1.611 56.423 54.840 -0.046 0.000 0.749 90 L CB -0.317 41.718 42.059 -0.041 0.000 0.893 90 L HN 0.059 nan 8.230 nan 0.000 0.432 91 D N -0.345 120.033 120.400 -0.036 0.000 2.403 91 D HA -0.118 4.522 4.640 -0.000 0.000 0.227 91 D C 1.626 177.907 176.300 -0.032 0.000 0.995 91 D CA 0.850 54.831 54.000 -0.031 0.000 0.928 91 D CB 0.005 40.787 40.800 -0.030 0.000 0.887 91 D HN 0.208 nan 8.370 nan 0.000 0.529 92 R N -0.774 119.701 120.500 -0.040 0.000 2.565 92 R HA 0.238 4.577 4.340 -0.000 0.000 0.347 92 R C -0.298 175.971 176.300 -0.052 0.000 1.010 92 R CA -0.231 55.843 56.100 -0.042 0.000 1.126 92 R CB 0.520 30.794 30.300 -0.044 0.000 1.331 92 R HN 0.124 nan 8.270 nan 0.000 0.552 93 C N 0.328 119.594 119.300 -0.057 0.000 2.520 93 C HA 0.792 5.252 4.460 -0.000 0.000 0.376 93 C C 1.385 176.341 174.990 -0.056 0.000 1.268 93 C CA 0.040 59.011 59.018 -0.078 0.000 2.414 93 C CB 0.932 28.623 27.740 -0.082 0.000 2.521 93 C HN 0.759 nan 8.230 nan 0.000 0.618 94 G N 0.422 109.168 108.800 -0.090 0.000 2.384 94 G HA2 0.284 4.244 3.960 -0.000 0.000 0.150 94 G HA3 0.284 4.244 3.960 -0.000 0.000 0.150 94 G C -1.653 173.194 174.900 -0.089 0.000 1.269 94 G CA -0.497 44.619 45.100 0.027 0.000 1.094 94 G HN 0.434 nan 8.290 nan 0.000 0.467 95 F N 1.291 121.197 119.950 -0.075 0.000 2.563 95 F HA 0.764 5.291 4.527 -0.000 0.000 0.316 95 F C 0.812 176.567 175.800 -0.075 0.000 1.076 95 F CA -0.730 57.208 58.000 -0.104 0.000 0.921 95 F CB 2.152 41.065 39.000 -0.145 0.000 1.209 95 F HN 0.413 nan 8.300 nan 0.000 0.462 96 R N 0.141 120.664 120.500 0.038 0.000 2.549 96 R HA 0.484 4.824 4.340 -0.000 0.000 0.267 96 R C 1.026 177.347 176.300 0.036 0.000 1.045 96 R CA -0.276 55.847 56.100 0.039 0.000 1.115 96 R CB 0.586 30.867 30.300 -0.031 0.000 1.121 96 R HN 0.909 nan 8.270 nan 0.000 0.543 97 G N -0.194 108.649 108.800 0.072 0.000 2.511 97 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 97 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 97 G C 0.257 175.191 174.900 0.057 0.000 1.133 97 G CA 0.856 45.959 45.100 0.006 0.000 0.792 97 G HN 0.633 nan 8.290 nan 0.000 0.539 98 S N -1.902 113.885 115.700 0.146 0.000 2.671 98 S HA 0.337 4.806 4.470 -0.000 0.000 0.270 98 S C 0.256 174.964 174.600 0.180 0.000 1.166 98 S CA 0.464 58.779 58.200 0.190 0.000 0.868 98 S CB 0.691 64.062 63.200 0.286 0.000 1.190 98 S HN 0.519 nan 8.310 nan 0.000 0.494 99 S N 0.274 116.085 115.700 0.185 0.000 2.618 99 S HA 0.153 4.623 4.470 -0.000 0.000 0.242 99 S C 1.217 175.851 174.600 0.057 0.000 0.972 99 S CA 0.113 58.357 58.200 0.072 0.000 1.004 99 S CB -1.337 61.937 63.200 0.124 0.000 0.778 99 S HN 1.032 nan 8.310 nan 0.000 0.459 100 Y N 0.500 120.822 120.300 0.037 0.000 2.465 100 Y HA 0.108 4.658 4.550 -0.000 0.000 0.289 100 Y C 1.355 177.267 175.900 0.019 0.000 1.150 100 Y CA 0.187 58.308 58.100 0.035 0.000 1.293 100 Y CB -0.742 37.737 38.460 0.032 0.000 0.977 100 Y HN 0.327 nan 8.280 nan 0.000 0.556 101 L N 0.382 121.255 121.223 -0.584 0.000 2.492 101 L HA 0.181 4.521 4.340 -0.000 0.000 0.223 101 L C 1.845 178.627 176.870 -0.147 0.000 1.132 101 L CA 0.906 55.483 54.840 -0.439 0.000 0.850 101 L CB -0.567 41.107 42.059 -0.642 0.000 0.966 101 L HN 0.639 nan 8.230 nan 0.000 0.454 102 G N 0.801 109.551 108.800 -0.084 0.000 2.132 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.234 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.234 102 G C 0.254 175.162 174.900 0.014 0.000 0.989 102 G CA -0.279 44.824 45.100 0.004 0.000 0.676 102 G HN 0.268 nan 8.290 nan 0.000 0.522 103 I N 2.775 123.325 120.570 -0.034 0.000 2.556 103 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 103 I C -0.825 175.301 176.117 0.016 0.000 1.114 103 I CA -1.601 59.691 61.300 -0.014 0.000 1.418 103 I CB 0.609 38.561 38.000 -0.081 0.000 1.394 103 I HN 0.021 nan 8.210 nan 0.000 0.552 104 P HA -0.097 nan 4.420 nan 0.000 0.261 104 P C -0.385 176.969 177.300 0.090 0.000 1.183 104 P CA -0.067 63.078 63.100 0.075 0.000 0.761 104 P CB 0.253 31.987 31.700 0.057 0.000 0.785 105 F N 3.893 123.847 119.950 0.007 0.000 2.548 105 F HA -0.053 4.474 4.527 -0.000 0.000 0.403 105 F C 0.539 176.340 175.800 0.002 0.000 1.004 105 F CA 1.018 59.025 58.000 0.013 0.000 1.177 105 F CB -0.040 38.983 39.000 0.039 0.000 0.974 105 F HN 0.373 nan 8.300 nan 0.000 0.541 106 N N 7.492 125.873 118.700 -0.532 0.000 2.664 106 N HA 0.271 5.011 4.740 -0.000 0.000 0.268 106 N C -2.880 172.350 175.510 -0.468 0.000 1.222 106 N CA -1.721 51.119 53.050 -0.350 0.000 0.805 106 N CB 1.332 39.713 38.487 -0.177 0.000 1.399 106 N HN 0.160 nan 8.380 nan 0.000 0.547 107 P HA 0.087 nan 4.420 nan 0.000 0.237 107 P C -0.713 176.481 177.300 -0.177 0.000 1.701 107 P CA 0.178 63.117 63.100 -0.268 0.000 0.955 107 P CB -0.587 31.056 31.700 -0.094 0.000 1.937 108 S N -1.230 114.358 115.700 -0.187 0.000 3.631 108 S HA -0.216 4.254 4.470 -0.000 0.000 0.366 108 S C 1.293 175.782 174.600 -0.186 0.000 0.993 108 S CA 1.585 59.675 58.200 -0.184 0.000 1.167 108 S CB -1.662 61.424 63.200 -0.191 0.000 0.909 108 S HN 0.745 nan 8.310 nan 0.000 0.478 109 K N 0.119 120.432 120.400 -0.145 0.000 2.183 109 K HA 0.508 4.828 4.320 -0.000 0.000 0.218 109 K C 0.814 177.359 176.600 -0.090 0.000 1.025 109 K CA 1.129 57.350 56.287 -0.109 0.000 0.944 109 K CB -1.298 31.158 32.500 -0.073 0.000 0.936 109 K HN 0.917 nan 8.250 nan 0.000 0.460 110 N N 1.078 119.733 118.700 -0.075 0.000 2.294 110 N HA 0.515 5.255 4.740 -0.000 0.000 0.248 110 N C -0.604 174.861 175.510 -0.074 0.000 1.300 110 N CA -0.436 52.576 53.050 -0.063 0.000 0.925 110 N CB -1.023 37.436 38.487 -0.047 0.000 1.188 110 N HN 0.702 nan 8.380 nan 0.000 0.512 111 P HA 0.515 nan 4.420 nan 0.000 0.291 111 P C 0.598 177.853 177.300 -0.075 0.000 1.287 111 P CA 0.970 64.029 63.100 -0.068 0.000 0.767 111 P CB -0.267 31.400 31.700 -0.055 0.000 1.290 112 G N -1.547 107.209 108.800 -0.074 0.000 2.322 112 G HA2 0.562 4.522 3.960 -0.000 0.000 0.309 112 G HA3 0.562 4.522 3.960 -0.000 0.000 0.309 112 G C 0.272 175.139 174.900 -0.056 0.000 1.121 112 G CA 0.906 45.959 45.100 -0.077 0.000 0.886 112 G HN 0.804 nan 8.290 nan 0.000 0.447 113 T N 1.046 115.570 114.554 -0.050 0.000 2.775 113 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 113 T C 0.893 175.590 174.700 -0.004 0.000 0.909 113 T CA 0.228 62.313 62.100 -0.025 0.000 1.081 113 T CB -0.023 68.837 68.868 -0.015 0.000 0.891 113 T HN 1.214 nan 8.240 nan 0.000 0.544 114 A N 3.789 126.603 122.820 -0.010 0.000 2.587 114 A HA 0.443 4.763 4.320 -0.000 0.000 0.235 114 A C 0.289 177.901 177.584 0.047 0.000 1.044 114 A CA 0.237 52.274 52.037 -0.001 0.000 0.754 114 A CB -0.140 18.844 19.000 -0.027 0.000 0.968 114 A HN 0.985 nan 8.150 nan 0.000 0.509 115 H N 3.131 122.162 119.070 -0.065 0.000 3.042 115 H HA 0.322 4.877 4.556 -0.000 0.000 0.345 115 H C -2.425 172.850 175.328 -0.088 0.000 1.052 115 H CA -1.423 54.593 56.048 -0.054 0.000 1.311 115 H CB 1.931 31.668 29.762 -0.042 0.000 1.810 115 H HN 0.360 nan 8.280 nan 0.000 0.505 116 P HA -0.123 nan 4.420 nan 0.000 0.217 116 P C -0.009 177.054 177.300 -0.396 0.000 1.148 116 P CA 1.512 64.460 63.100 -0.253 0.000 0.834 116 P CB 0.095 31.586 31.700 -0.347 0.000 0.783 117 Y N -2.611 117.915 120.300 0.376 0.000 2.707 117 Y HA 0.276 4.826 4.550 -0.000 0.000 0.249 117 Y C 0.151 176.037 175.900 -0.023 0.000 1.166 117 Y CA -0.977 57.215 58.100 0.154 0.000 1.184 117 Y CB 0.035 38.587 38.460 0.153 0.000 1.240 117 Y HN -0.160 nan 8.280 nan 0.000 0.547 118 D N 1.434 121.834 120.400 -0.001 0.000 2.280 118 D HA 0.482 5.122 4.640 -0.000 0.000 0.243 118 D C -0.239 176.016 176.300 -0.075 0.000 1.129 118 D CA 0.119 54.018 54.000 -0.168 0.000 0.848 118 D CB 0.794 41.418 40.800 -0.293 0.000 1.107 118 D HN 0.155 nan 8.370 nan 0.000 0.471 119 S N 1.518 117.184 115.700 -0.056 0.000 2.615 119 S HA 0.764 5.234 4.470 -0.000 0.000 0.269 119 S C 0.155 174.746 174.600 -0.014 0.000 1.161 119 S CA -0.860 57.318 58.200 -0.036 0.000 0.817 119 S CB 0.867 64.060 63.200 -0.011 0.000 1.131 119 S HN 0.447 nan 8.310 nan 0.000 0.467 120 G N -0.039 108.752 108.800 -0.014 0.000 2.580 120 G HA2 0.498 4.457 3.960 -0.000 0.000 0.278 120 G HA3 0.498 4.457 3.960 -0.000 0.000 0.278 120 G C -0.821 174.121 174.900 0.069 0.000 1.212 120 G CA -0.293 44.825 45.100 0.029 0.000 0.939 120 G HN 0.866 nan 8.290 nan 0.000 0.513 121 H N 0.756 119.821 119.070 -0.007 0.000 2.658 121 H HA 0.227 4.782 4.556 -0.000 0.000 0.337 121 H C 1.083 176.371 175.328 -0.067 0.000 1.009 121 H CA -0.707 55.312 56.048 -0.049 0.000 1.231 121 H CB 1.747 31.495 29.762 -0.024 0.000 1.508 121 H HN 0.388 nan 8.280 nan 0.000 0.517 122 I N 4.009 124.433 120.570 -0.244 0.000 2.185 122 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 122 I C 1.954 178.110 176.117 0.065 0.000 1.088 122 I CA 1.983 63.201 61.300 -0.137 0.000 1.347 122 I CB -0.070 37.748 38.000 -0.302 0.000 1.041 122 I HN 0.714 nan 8.210 nan 0.000 0.415 123 A N -0.170 122.809 122.820 0.264 0.000 2.066 123 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 123 A C 2.112 179.775 177.584 0.132 0.000 1.157 123 A CA 1.197 53.424 52.037 0.317 0.000 0.670 123 A CB -0.291 18.959 19.000 0.417 0.000 0.804 123 A HN 0.434 nan 8.150 nan 0.000 0.453 124 M N -0.849 118.834 119.600 0.137 0.000 2.287 124 M HA -0.013 4.467 4.480 -0.000 0.000 0.266 124 M C 2.047 178.296 176.300 -0.084 0.000 1.079 124 M CA 1.596 56.881 55.300 -0.026 0.000 1.146 124 M CB -1.965 30.651 32.600 0.025 0.000 1.374 124 M HN 0.330 nan 8.290 nan 0.000 0.435 125 T N 0.469 115.038 114.554 0.024 0.000 2.746 125 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 125 T C 1.697 176.288 174.700 -0.181 0.000 1.039 125 T CA 1.488 63.575 62.100 -0.023 0.000 1.142 125 T CB -0.461 68.460 68.868 0.089 0.000 0.866 125 T HN 0.350 nan 8.240 nan 0.000 0.444 126 Y N 2.959 123.129 120.300 -0.218 0.000 2.109 126 Y HA -0.187 4.363 4.550 -0.000 0.000 0.285 126 Y C 2.714 178.396 175.900 -0.363 0.000 1.131 126 Y CA 1.876 59.815 58.100 -0.268 0.000 1.121 126 Y CB -1.255 37.068 38.460 -0.228 0.000 0.987 126 Y HN 0.295 nan 8.280 nan 0.000 0.495 127 T N -1.989 112.024 114.554 -0.902 0.000 2.881 127 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 127 T C 2.195 176.528 174.700 -0.612 0.000 1.068 127 T CA 1.074 62.534 62.100 -1.066 0.000 1.131 127 T CB -1.314 67.019 68.868 -0.892 0.000 0.871 127 T HN 0.435 nan 8.240 nan 0.000 0.479 128 G N 1.928 110.373 108.800 -0.591 0.000 2.434 128 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 128 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 128 G C 1.490 175.956 174.900 -0.723 0.000 1.202 128 G CA 0.684 45.343 45.100 -0.735 0.000 0.788 128 G HN 0.502 nan 8.290 nan 0.000 0.539 129 L N 0.606 121.402 121.223 -0.710 0.000 2.042 129 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 129 L C 3.109 179.823 176.870 -0.260 0.000 1.076 129 L CA 1.361 55.945 54.840 -0.426 0.000 0.749 129 L CB -0.501 41.408 42.059 -0.250 0.000 0.893 129 L HN 0.343 nan 8.230 nan 0.000 0.432 130 S N -0.927 114.607 115.700 -0.277 0.000 2.370 130 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 130 S C 2.165 176.715 174.600 -0.083 0.000 1.033 130 S CA 1.649 59.756 58.200 -0.156 0.000 1.011 130 S CB -0.307 62.704 63.200 -0.314 0.000 0.852 130 S HN 0.509 nan 8.310 nan 0.000 0.457 131 C N 1.013 120.235 119.300 -0.129 0.000 2.446 131 C HA 0.079 4.539 4.460 -0.000 0.000 0.277 131 C C 2.516 177.438 174.990 -0.114 0.000 1.275 131 C CA 0.517 59.476 59.018 -0.098 0.000 1.727 131 C CB -1.550 26.130 27.740 -0.101 0.000 2.010 131 C HN 0.584 nan 8.230 nan 0.000 0.486 132 L N 0.425 121.545 121.223 -0.171 0.000 2.012 132 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 132 L C 2.396 179.231 176.870 -0.059 0.000 1.073 132 L CA 1.664 56.422 54.840 -0.137 0.000 0.748 132 L CB -0.568 41.363 42.059 -0.213 0.000 0.891 132 L HN 0.364 nan 8.230 nan 0.000 0.431 133 I N -0.198 120.339 120.570 -0.055 0.000 2.226 133 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 133 I C 2.429 178.525 176.117 -0.035 0.000 1.100 133 I CA 1.481 62.763 61.300 -0.031 0.000 1.374 133 I CB -0.258 37.724 38.000 -0.029 0.000 1.057 133 I HN 0.186 nan 8.210 nan 0.000 0.413 134 I N 0.565 121.106 120.570 -0.048 0.000 2.264 134 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 134 I C 2.203 178.291 176.117 -0.049 0.000 1.111 134 I CA 1.478 62.742 61.300 -0.059 0.000 1.382 134 I CB -0.269 37.670 38.000 -0.101 0.000 1.060 134 I HN 0.233 nan 8.210 nan 0.000 0.418 135 L N 0.157 121.356 121.223 -0.040 0.000 2.552 135 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 135 L C 1.690 178.561 176.870 0.002 0.000 1.146 135 L CA 0.765 55.594 54.840 -0.018 0.000 0.858 135 L CB -0.290 41.766 42.059 -0.007 0.000 0.969 135 L HN 0.538 nan 8.230 nan 0.000 0.451 136 G N -0.803 107.998 108.800 0.001 0.000 2.213 136 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 136 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 136 G C 0.237 175.160 174.900 0.038 0.000 0.992 136 G CA 0.042 45.150 45.100 0.014 0.000 0.632 136 G HN 0.355 nan 8.290 nan 0.000 0.511 137 D N 1.184 121.618 120.400 0.057 0.000 2.390 137 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 137 D C 1.134 177.501 176.300 0.112 0.000 1.189 137 D CA 0.862 54.928 54.000 0.110 0.000 0.887 137 D CB 0.623 41.515 40.800 0.154 0.000 1.198 137 D HN 0.429 nan 8.370 nan 0.000 0.444 138 D N 0.768 121.260 120.400 0.154 0.000 2.363 138 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 138 D C 0.864 177.339 176.300 0.291 0.000 1.093 138 D CA -0.354 53.752 54.000 0.177 0.000 0.837 138 D CB 0.005 40.899 40.800 0.156 0.000 0.948 138 D HN 0.223 nan 8.370 nan 0.000 0.507 139 L N 0.401 121.801 121.223 0.294 0.000 4.232 139 L HA -0.290 4.050 4.340 -0.000 0.000 0.415 139 L C 1.717 178.748 176.870 0.269 0.000 1.168 139 L CA 1.013 56.054 54.840 0.334 0.000 0.966 139 L CB -2.953 39.330 42.059 0.374 0.000 2.052 139 L HN 0.357 nan 8.230 nan 0.000 0.887 140 S N -1.580 114.247 115.700 0.212 0.000 2.402 140 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 140 S C 1.716 176.330 174.600 0.022 0.000 1.021 140 S CA 1.090 59.347 58.200 0.096 0.000 0.974 140 S CB -0.156 63.087 63.200 0.071 0.000 0.800 140 S HN 0.622 nan 8.310 nan 0.000 0.484 141 R N 0.716 121.214 120.500 -0.003 0.000 2.310 141 R HA 0.302 4.642 4.340 -0.000 0.000 0.202 141 R C -0.475 175.860 176.300 0.058 0.000 0.933 141 R CA -0.030 55.962 56.100 -0.179 0.000 1.054 141 R CB 0.091 29.910 30.300 -0.803 0.000 0.985 141 R HN 0.252 nan 8.270 nan 0.000 0.489 142 V N 2.001 122.055 119.914 0.233 0.000 2.432 142 V HA -0.003 4.117 4.120 -0.000 0.000 0.271 142 V C 0.191 176.320 176.094 0.058 0.000 1.046 142 V CA -0.516 61.929 62.300 0.242 0.000 0.945 142 V CB 1.262 33.246 31.823 0.267 0.000 0.992 142 V HN 0.107 nan 8.190 nan 0.000 0.471 143 D N 5.048 125.456 120.400 0.013 0.000 2.498 143 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 143 D C 1.246 177.518 176.300 -0.048 0.000 1.188 143 D CA -0.029 53.943 54.000 -0.046 0.000 1.028 143 D CB 0.512 41.271 40.800 -0.067 0.000 1.087 143 D HN 0.531 nan 8.370 nan 0.000 0.510 144 K N 1.625 121.976 120.400 -0.082 0.000 2.059 144 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 144 K C 1.579 178.121 176.600 -0.097 0.000 1.050 144 K CA 0.953 57.174 56.287 -0.110 0.000 0.927 144 K CB 0.221 32.587 32.500 -0.223 0.000 0.714 144 K HN 0.331 nan 8.250 nan 0.000 0.447 145 E N 0.475 120.615 120.200 -0.100 0.000 2.153 145 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 145 E C 2.059 178.623 176.600 -0.060 0.000 0.988 145 E CA 1.168 57.520 56.400 -0.080 0.000 0.811 145 E CB -0.125 29.529 29.700 -0.077 0.000 0.746 145 E HN 0.361 nan 8.360 nan 0.000 0.466 146 A N 0.638 123.423 122.820 -0.059 0.000 1.873 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 146 A C 2.638 180.198 177.584 -0.041 0.000 1.186 146 A CA 1.292 53.297 52.037 -0.054 0.000 0.616 146 A CB -0.879 18.081 19.000 -0.066 0.000 0.823 146 A HN 0.337 nan 8.150 nan 0.000 0.442 147 C N -0.579 118.704 119.300 -0.029 0.000 2.413 147 C HA -0.089 4.370 4.460 -0.000 0.000 0.276 147 C C 2.653 177.632 174.990 -0.018 0.000 1.236 147 C CA 1.101 60.117 59.018 -0.004 0.000 1.735 147 C CB -1.540 26.221 27.740 0.035 0.000 2.031 147 C HN 0.623 nan 8.230 nan 0.000 0.474 148 L N 0.959 122.161 121.223 -0.035 0.000 2.083 148 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 148 L C 2.865 179.728 176.870 -0.012 0.000 1.083 148 L CA 1.537 56.357 54.840 -0.034 0.000 0.752 148 L CB -0.787 41.241 42.059 -0.052 0.000 0.899 148 L HN 0.344 nan 8.230 nan 0.000 0.433 149 A N 0.391 123.200 122.820 -0.020 0.000 1.898 149 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 149 A C 2.418 179.998 177.584 -0.006 0.000 1.181 149 A CA 1.643 53.672 52.037 -0.014 0.000 0.620 149 A CB -1.163 17.821 19.000 -0.026 0.000 0.819 149 A HN 0.428 nan 8.150 nan 0.000 0.442 150 G N -0.403 108.390 108.800 -0.011 0.000 2.418 150 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 150 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 150 G C 1.583 176.493 174.900 0.017 0.000 1.158 150 G CA 0.906 46.002 45.100 -0.007 0.000 0.771 150 G HN 0.403 nan 8.290 nan 0.000 0.545 151 L N -0.160 121.081 121.223 0.029 0.000 1.989 151 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 151 L C 3.246 180.220 176.870 0.173 0.000 1.071 151 L CA 1.291 56.181 54.840 0.083 0.000 0.749 151 L CB -0.291 41.788 42.059 0.035 0.000 0.890 151 L HN 0.205 nan 8.230 nan 0.000 0.431 152 R N -0.505 120.062 120.500 0.111 0.000 2.103 152 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 152 R C 2.164 178.481 176.300 0.028 0.000 1.142 152 R CA 1.529 57.680 56.100 0.085 0.000 0.960 152 R CB -0.524 29.799 30.300 0.040 0.000 0.858 152 R HN 0.444 nan 8.270 nan 0.000 0.439 153 A N 0.786 123.616 122.820 0.017 0.000 2.070 153 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 153 A C 2.020 179.590 177.584 -0.023 0.000 1.159 153 A CA 1.036 53.065 52.037 -0.013 0.000 0.656 153 A CB -0.316 18.676 19.000 -0.014 0.000 0.800 153 A HN 0.206 nan 8.150 nan 0.000 0.453 154 L N -1.033 120.203 121.223 0.022 0.000 2.418 154 L HA 0.029 4.369 4.340 -0.000 0.000 0.218 154 L C 1.430 178.224 176.870 -0.126 0.000 1.125 154 L CA 0.059 54.916 54.840 0.028 0.000 0.835 154 L CB -0.230 41.926 42.059 0.162 0.000 0.953 154 L HN 0.508 nan 8.230 nan 0.000 0.454 155 Q N 1.414 120.992 119.800 -0.369 0.000 2.314 155 Q HA 0.312 4.652 4.340 -0.000 0.000 0.258 155 Q C -0.560 175.182 176.000 -0.430 0.000 0.954 155 Q CA -0.121 55.168 55.803 -0.857 0.000 0.890 155 Q CB 0.929 29.047 28.738 -1.033 0.000 1.210 155 Q HN 0.237 nan 8.270 nan 0.000 0.410 156 L N 2.281 123.266 121.223 -0.397 0.000 2.448 156 L HA 0.203 4.543 4.340 -0.000 0.000 0.258 156 L C 1.394 178.159 176.870 -0.175 0.000 1.104 156 L CA -0.923 53.788 54.840 -0.215 0.000 0.800 156 L CB 0.461 42.425 42.059 -0.159 0.000 1.241 156 L HN 0.705 nan 8.230 nan 0.000 0.472 157 E N 1.236 121.377 120.200 -0.099 0.000 2.118 157 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 157 E C 1.279 177.854 176.600 -0.041 0.000 0.992 157 E CA 1.515 57.878 56.400 -0.062 0.000 0.804 157 E CB -0.187 29.493 29.700 -0.033 0.000 0.741 157 E HN 0.726 nan 8.360 nan 0.000 0.458 158 D N -1.522 118.864 120.400 -0.024 0.000 2.363 158 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 158 D C 1.308 177.646 176.300 0.064 0.000 1.020 158 D CA 1.045 55.078 54.000 0.054 0.000 0.892 158 D CB -0.070 40.813 40.800 0.137 0.000 0.900 158 D HN 0.221 nan 8.370 nan 0.000 0.531 159 G N -0.191 108.559 108.800 -0.082 0.000 2.234 159 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.235 159 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.235 159 G C 0.544 175.276 174.900 -0.280 0.000 0.997 159 G CA 0.462 45.498 45.100 -0.106 0.000 0.623 159 G HN 0.832 nan 8.290 nan 0.000 0.514 160 S N -0.240 115.139 115.700 -0.536 0.000 2.652 160 S HA 0.817 5.287 4.470 -0.000 0.000 0.267 160 S C -0.178 174.189 174.600 -0.388 0.000 1.201 160 S CA -0.335 57.479 58.200 -0.643 0.000 0.996 160 S CB 1.262 63.734 63.200 -1.213 0.000 1.054 160 S HN 0.557 nan 8.310 nan 0.000 0.561 161 F N -1.255 118.616 119.950 -0.132 0.000 2.577 161 F HA 0.584 5.111 4.527 -0.000 0.000 0.318 161 F C 0.338 176.206 175.800 0.112 0.000 1.065 161 F CA -1.025 56.974 58.000 -0.002 0.000 0.929 161 F CB 1.500 40.524 39.000 0.041 0.000 1.237 161 F HN 0.668 nan 8.300 nan 0.000 0.468 162 C N 0.571 119.982 119.300 0.185 0.000 2.345 162 C HA 0.687 5.147 4.460 -0.000 0.000 0.370 162 C C 1.485 176.306 174.990 -0.283 0.000 1.209 162 C CA -0.040 59.014 59.018 0.060 0.000 2.133 162 C CB 1.334 29.068 27.740 -0.011 0.000 2.293 162 C HN 0.978 nan 8.230 nan 0.000 0.544 163 A N 0.441 122.872 122.820 -0.649 0.000 1.997 163 A HA 0.379 4.699 4.320 -0.000 0.000 0.212 163 A C 0.583 177.766 177.584 -0.669 0.000 1.178 163 A CA 1.137 52.501 52.037 -1.122 0.000 0.698 163 A CB -0.159 17.890 19.000 -1.586 0.000 0.842 163 A HN 1.251 nan 8.150 nan 0.000 0.458 164 V N -4.897 114.805 119.914 -0.353 0.000 2.925 164 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 164 V C -2.363 173.682 176.094 -0.082 0.000 1.104 164 V CA -1.627 60.569 62.300 -0.172 0.000 0.954 164 V CB 1.830 33.608 31.823 -0.076 0.000 1.022 164 V HN 0.059 nan 8.190 nan 0.000 0.427 165 P HA -0.117 nan 4.420 nan 0.000 0.219 165 P C 0.900 178.196 177.300 -0.007 0.000 1.146 165 P CA 1.393 64.478 63.100 -0.026 0.000 0.808 165 P CB 0.422 32.108 31.700 -0.023 0.000 0.779 166 E N -0.238 119.971 120.200 0.015 0.000 2.418 166 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 166 E C 1.104 177.725 176.600 0.035 0.000 1.026 166 E CA 0.810 57.235 56.400 0.042 0.000 0.862 166 E CB -0.594 29.160 29.700 0.090 0.000 0.799 166 E HN 0.359 nan 8.360 nan 0.000 0.518 167 G N -0.451 108.358 108.800 0.016 0.000 2.674 167 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 167 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 167 G C -0.253 174.665 174.900 0.030 0.000 1.195 167 G CA -0.478 44.633 45.100 0.019 0.000 0.776 167 G HN 0.601 nan 8.290 nan 0.000 0.654 168 S N -0.563 115.162 115.700 0.043 0.000 2.671 168 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 168 S C -0.450 174.221 174.600 0.118 0.000 1.166 168 S CA 0.110 58.357 58.200 0.080 0.000 0.868 168 S CB 1.324 64.562 63.200 0.063 0.000 1.190 168 S HN 2.058 nan 8.310 nan 0.000 0.494 169 E N 1.461 121.767 120.200 0.177 0.000 2.392 169 E HA 0.313 4.663 4.350 -0.000 0.000 0.259 169 E C -0.872 175.878 176.600 0.251 0.000 1.108 169 E CA -0.431 56.072 56.400 0.172 0.000 0.916 169 E CB 0.104 29.895 29.700 0.151 0.000 0.989 169 E HN 0.739 nan 8.360 nan 0.000 0.432 170 N N 0.851 119.648 118.700 0.161 0.000 2.295 170 N HA 0.377 5.117 4.740 -0.000 0.000 0.293 170 N C -1.383 174.157 175.510 0.050 0.000 1.040 170 N CA -0.544 52.605 53.050 0.166 0.000 0.840 170 N CB 2.035 40.566 38.487 0.072 0.000 1.468 170 N HN 0.619 nan 8.380 nan 0.000 0.478 171 D N -0.014 120.374 120.400 -0.020 0.000 2.865 171 D HA 0.133 4.773 4.640 -0.000 0.000 0.343 171 D C 0.652 176.942 176.300 -0.016 0.000 1.372 171 D CA -0.662 53.326 54.000 -0.019 0.000 0.862 171 D CB 0.463 41.218 40.800 -0.074 0.000 1.425 171 D HN 0.203 nan 8.370 nan 0.000 0.501 172 M N 0.070 119.742 119.600 0.120 0.000 2.144 172 M HA 0.033 4.513 4.480 -0.000 0.000 0.260 172 M C 1.847 178.179 176.300 0.053 0.000 1.067 172 M CA 1.812 57.206 55.300 0.156 0.000 1.095 172 M CB -0.394 32.286 32.600 0.133 0.000 1.365 172 M HN 0.462 nan 8.290 nan 0.000 0.406 173 R N -1.320 119.109 120.500 -0.119 0.000 2.103 173 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 173 R C 2.049 178.387 176.300 0.064 0.000 1.142 173 R CA 2.051 58.083 56.100 -0.114 0.000 0.960 173 R CB -0.708 29.358 30.300 -0.391 0.000 0.858 173 R HN 0.435 nan 8.270 nan 0.000 0.439 174 F N -0.560 119.454 119.950 0.108 0.000 2.615 174 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 174 F C 2.203 177.954 175.800 -0.083 0.000 1.124 174 F CA -0.198 57.824 58.000 0.035 0.000 1.451 174 F CB 0.086 39.127 39.000 0.068 0.000 1.103 174 F HN -0.172 nan 8.300 nan 0.000 0.569 175 V N -0.378 119.636 119.914 0.168 0.000 2.427 175 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 175 V C 2.032 178.126 176.094 0.001 0.000 1.051 175 V CA 1.706 64.057 62.300 0.086 0.000 1.048 175 V CB -0.715 31.244 31.823 0.228 0.000 0.666 175 V HN 0.386 nan 8.190 nan 0.000 0.456 176 Y N 0.276 120.561 120.300 -0.026 0.000 2.200 176 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 176 Y C 2.528 178.310 175.900 -0.197 0.000 1.137 176 Y CA 1.647 59.710 58.100 -0.062 0.000 1.163 176 Y CB -0.732 37.745 38.460 0.028 0.000 0.988 176 Y HN 0.239 nan 8.280 nan 0.000 0.518 177 C N 0.366 119.496 119.300 -0.283 0.000 2.432 177 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 177 C C 3.083 177.781 174.990 -0.487 0.000 1.249 177 C CA 1.242 59.976 59.018 -0.474 0.000 1.725 177 C CB -1.750 25.951 27.740 -0.066 0.000 2.028 177 C HN 0.735 nan 8.230 nan 0.000 0.477 178 A N 0.398 122.915 122.820 -0.505 0.000 1.908 178 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 178 A C 2.263 179.580 177.584 -0.445 0.000 1.181 178 A CA 2.406 54.060 52.037 -0.638 0.000 0.627 178 A CB -0.849 17.290 19.000 -1.435 0.000 0.818 178 A HN 0.564 nan 8.150 nan 0.000 0.445 179 S N -0.921 114.580 115.700 -0.331 0.000 2.356 179 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 179 S C 1.961 176.385 174.600 -0.294 0.000 1.032 179 S CA 1.453 59.577 58.200 -0.126 0.000 1.005 179 S CB -0.732 62.507 63.200 0.065 0.000 0.867 179 S HN 0.719 nan 8.310 nan 0.000 0.449 180 C N 1.304 120.307 119.300 -0.494 0.000 2.429 180 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 180 C C 2.444 177.300 174.990 -0.222 0.000 1.262 180 C CA 0.293 59.051 59.018 -0.432 0.000 1.733 180 C CB -1.381 25.829 27.740 -0.884 0.000 2.010 180 C HN 0.546 nan 8.230 nan 0.000 0.483 181 I N -0.017 120.388 120.570 -0.275 0.000 2.142 181 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 181 I C 2.592 178.545 176.117 -0.274 0.000 1.078 181 I CA 1.498 62.685 61.300 -0.188 0.000 1.343 181 I CB -0.542 37.348 38.000 -0.183 0.000 1.046 181 I HN 0.361 nan 8.210 nan 0.000 0.405 182 C N -0.244 118.760 119.300 -0.494 0.000 2.413 182 C HA -0.230 4.229 4.460 -0.000 0.000 0.277 182 C C 2.799 177.254 174.990 -0.893 0.000 1.265 182 C CA 0.755 59.273 59.018 -0.833 0.000 1.752 182 C CB -1.040 25.858 27.740 -1.404 0.000 1.998 182 C HN 0.513 nan 8.230 nan 0.000 0.489 183 Y N 0.883 120.727 120.300 -0.760 0.000 2.163 183 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 183 Y C 2.472 178.377 175.900 0.009 0.000 1.136 183 Y CA 1.718 59.668 58.100 -0.250 0.000 1.147 183 Y CB -0.370 38.086 38.460 -0.007 0.000 0.987 183 Y HN 0.233 nan 8.280 nan 0.000 0.509 184 M N -0.621 119.055 119.600 0.126 0.000 2.175 184 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 184 M C 1.625 178.100 176.300 0.292 0.000 1.063 184 M CA 1.432 56.860 55.300 0.213 0.000 1.119 184 M CB -0.249 32.441 32.600 0.150 0.000 1.377 184 M HN 0.239 nan 8.290 nan 0.000 0.415 185 L N -0.028 121.244 121.223 0.081 0.000 2.612 185 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 185 L C 0.387 177.240 176.870 -0.029 0.000 1.140 185 L CA -0.218 54.669 54.840 0.078 0.000 0.896 185 L CB -0.898 41.109 42.059 -0.086 0.000 1.065 185 L HN 0.423 nan 8.230 nan 0.000 0.447 186 N N 2.150 120.725 118.700 -0.209 0.000 2.707 186 N HA -0.272 4.468 4.740 -0.000 0.000 0.253 186 N C -0.447 174.934 175.510 -0.214 0.000 0.998 186 N CA 0.445 53.253 53.050 -0.403 0.000 0.751 186 N CB -0.803 37.160 38.487 -0.873 0.000 0.920 186 N HN 0.472 nan 8.380 nan 0.000 0.539 187 N N -0.113 118.417 118.700 -0.283 0.000 2.578 187 N HA 0.150 4.890 4.740 -0.000 0.000 0.282 187 N C -0.833 174.517 175.510 -0.267 0.000 1.119 187 N CA -0.521 52.432 53.050 -0.162 0.000 0.948 187 N CB 0.149 38.553 38.487 -0.138 0.000 1.546 187 N HN 0.258 nan 8.380 nan 0.000 0.525 188 W N 1.988 123.287 121.300 -0.002 0.000 3.400 188 W HA 0.166 4.826 4.660 -0.000 0.000 0.347 188 W C 1.856 178.388 176.519 0.023 0.000 1.218 188 W CA -0.169 57.188 57.345 0.019 0.000 1.837 188 W CB 0.157 29.636 29.460 0.032 0.000 1.067 188 W HN 0.645 nan 8.180 nan 0.000 0.701 189 S N -1.333 114.439 115.700 0.119 0.000 2.555 189 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 189 S C 1.952 176.596 174.600 0.073 0.000 0.978 189 S CA 0.851 59.105 58.200 0.089 0.000 0.934 189 S CB -0.422 62.801 63.200 0.039 0.000 0.766 189 S HN 0.265 nan 8.310 nan 0.000 0.533 190 G N 1.408 110.237 108.800 0.048 0.000 2.679 190 G HA2 0.296 4.256 3.960 -0.000 0.000 0.212 190 G HA3 0.296 4.256 3.960 -0.000 0.000 0.212 190 G C 0.369 175.365 174.900 0.161 0.000 1.137 190 G CA 0.588 45.717 45.100 0.048 0.000 0.787 190 G HN 0.754 nan 8.290 nan 0.000 0.534 191 M N -2.367 117.364 119.600 0.218 0.000 2.644 191 M HA 0.471 4.951 4.480 -0.000 0.000 0.273 191 M C -2.178 174.256 176.300 0.223 0.000 1.253 191 M CA -1.032 54.455 55.300 0.311 0.000 0.852 191 M CB 2.072 34.975 32.600 0.505 0.000 1.708 191 M HN -0.178 nan 8.290 nan 0.000 0.471 192 D N 2.198 122.694 120.400 0.161 0.000 2.494 192 D HA 0.250 4.890 4.640 -0.000 0.000 0.217 192 D C 0.697 177.069 176.300 0.119 0.000 1.153 192 D CA -0.151 53.907 54.000 0.097 0.000 0.954 192 D CB 0.832 41.651 40.800 0.032 0.000 1.034 192 D HN 0.842 nan 8.370 nan 0.000 0.518 193 M N 3.210 122.891 119.600 0.136 0.000 2.143 193 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 193 M C 1.871 178.200 176.300 0.049 0.000 1.071 193 M CA 1.589 56.951 55.300 0.104 0.000 1.088 193 M CB 0.132 32.749 32.600 0.029 0.000 1.360 193 M HN 0.259 nan 8.290 nan 0.000 0.404 194 K N 0.127 120.543 120.400 0.027 0.000 2.057 194 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 194 K C 1.796 178.409 176.600 0.022 0.000 1.049 194 K CA 1.664 57.955 56.287 0.007 0.000 0.931 194 K CB -0.016 32.484 32.500 0.001 0.000 0.714 194 K HN 0.371 nan 8.250 nan 0.000 0.440 195 K N -0.146 120.275 120.400 0.035 0.000 2.097 195 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 195 K C 2.132 178.785 176.600 0.087 0.000 1.050 195 K CA 0.985 57.297 56.287 0.041 0.000 0.938 195 K CB -0.058 32.446 32.500 0.008 0.000 0.718 195 K HN 0.197 nan 8.250 nan 0.000 0.442 196 A N 1.594 124.484 122.820 0.117 0.000 1.877 196 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 196 A C 2.100 179.786 177.584 0.171 0.000 1.186 196 A CA 1.254 53.408 52.037 0.195 0.000 0.620 196 A CB -0.573 18.588 19.000 0.269 0.000 0.822 196 A HN 0.161 nan 8.150 nan 0.000 0.443 197 I N -0.557 120.062 120.570 0.082 0.000 2.208 197 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 197 I C 2.853 178.968 176.117 -0.003 0.000 1.097 197 I CA 1.545 62.847 61.300 0.005 0.000 1.363 197 I CB -0.239 37.727 38.000 -0.057 0.000 1.051 197 I HN 0.435 nan 8.210 nan 0.000 0.413 198 S N 0.072 115.787 115.700 0.026 0.000 2.370 198 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 198 S C 2.176 176.804 174.600 0.046 0.000 1.033 198 S CA 1.420 59.632 58.200 0.019 0.000 1.011 198 S CB -0.447 62.772 63.200 0.032 0.000 0.852 198 S HN 0.499 nan 8.310 nan 0.000 0.457 199 Y N 1.764 122.067 120.300 0.004 0.000 2.181 199 Y HA -0.027 4.523 4.550 -0.000 0.000 0.288 199 Y C 1.928 177.844 175.900 0.025 0.000 1.146 199 Y CA 1.792 59.904 58.100 0.020 0.000 1.164 199 Y CB -0.373 38.114 38.460 0.044 0.000 0.982 199 Y HN 0.302 nan 8.280 nan 0.000 0.515 200 I N -0.251 120.376 120.570 0.096 0.000 2.226 200 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 200 I C 2.540 178.652 176.117 -0.008 0.000 1.100 200 I CA 1.405 62.730 61.300 0.042 0.000 1.374 200 I CB -0.446 37.605 38.000 0.085 0.000 1.057 200 I HN 0.169 nan 8.210 nan 0.000 0.413 201 R N 0.655 121.126 120.500 -0.048 0.000 2.073 201 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 201 R C 2.375 178.666 176.300 -0.016 0.000 1.134 201 R CA 1.245 57.338 56.100 -0.013 0.000 0.952 201 R CB -0.289 29.960 30.300 -0.084 0.000 0.850 201 R HN 0.324 nan 8.270 nan 0.000 0.433 202 R N 0.437 120.879 120.500 -0.097 0.000 2.293 202 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 202 R C 2.138 178.327 176.300 -0.184 0.000 1.091 202 R CA 1.382 57.405 56.100 -0.129 0.000 1.004 202 R CB -0.062 30.147 30.300 -0.152 0.000 0.865 202 R HN 0.252 nan 8.270 nan 0.000 0.469 203 S N -0.258 115.304 115.700 -0.230 0.000 2.558 203 S HA -0.006 4.464 4.470 -0.000 0.000 0.217 203 S C 0.919 175.422 174.600 -0.163 0.000 0.975 203 S CA -0.256 57.802 58.200 -0.238 0.000 0.912 203 S CB 0.005 63.038 63.200 -0.278 0.000 0.776 203 S HN 0.188 nan 8.310 nan 0.000 0.526 204 M N 3.134 122.670 119.600 -0.106 0.000 2.246 204 M HA 0.233 4.713 4.480 -0.000 0.000 0.350 204 M C 0.333 176.541 176.300 -0.152 0.000 1.406 204 M CA 0.001 55.219 55.300 -0.138 0.000 1.089 204 M CB 0.761 33.323 32.600 -0.064 0.000 1.782 204 M HN 0.333 nan 8.290 nan 0.000 0.457 205 S N 3.558 119.110 115.700 -0.246 0.000 2.681 205 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 205 S C 0.731 175.200 174.600 -0.218 0.000 1.209 205 S CA -0.449 57.603 58.200 -0.246 0.000 0.988 205 S CB 0.519 63.469 63.200 -0.417 0.000 1.006 205 S HN 0.753 nan 8.310 nan 0.000 0.558 206 Y N 0.738 120.999 120.300 -0.064 0.000 2.421 206 Y HA 0.060 4.610 4.550 -0.000 0.000 0.292 206 Y C 1.447 177.335 175.900 -0.019 0.000 1.136 206 Y CA 1.306 59.385 58.100 -0.034 0.000 1.255 206 Y CB -0.762 37.688 38.460 -0.017 0.000 0.991 206 Y HN 0.641 nan 8.280 nan 0.000 0.552 207 D N -1.118 118.839 120.400 -0.737 0.000 2.328 207 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 207 D C 0.252 176.454 176.300 -0.162 0.000 1.066 207 D CA 0.440 54.237 54.000 -0.338 0.000 0.861 207 D CB -0.625 39.966 40.800 -0.348 0.000 0.912 207 D HN 0.458 nan 8.370 nan 0.000 0.521 208 N N -1.105 117.432 118.700 -0.271 0.000 2.984 208 N HA -0.101 4.639 4.740 -0.000 0.000 0.227 208 N C 0.736 175.953 175.510 -0.489 0.000 0.903 208 N CA 1.199 54.092 53.050 -0.261 0.000 0.995 208 N CB -1.546 36.891 38.487 -0.083 0.000 1.065 208 N HN 0.486 nan 8.380 nan 0.000 0.585 209 G N 0.153 108.352 108.800 -1.003 0.000 2.580 209 G HA2 0.568 4.528 3.960 -0.000 0.000 0.278 209 G HA3 0.568 4.528 3.960 -0.000 0.000 0.278 209 G C -0.208 174.185 174.900 -0.844 0.000 1.212 209 G CA -0.322 43.863 45.100 -1.525 0.000 0.939 209 G HN 0.033 nan 8.290 nan 0.000 0.513 210 L N 0.259 121.068 121.223 -0.691 0.000 2.317 210 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 210 L C 0.764 177.442 176.870 -0.320 0.000 1.024 210 L CA -0.580 54.034 54.840 -0.375 0.000 0.810 210 L CB 1.241 43.169 42.059 -0.217 0.000 1.240 210 L HN 0.713 nan 8.230 nan 0.000 0.427 211 A N 1.976 124.660 122.820 -0.226 0.000 2.284 211 A HA 0.521 4.841 4.320 -0.000 0.000 0.317 211 A C 0.714 178.238 177.584 -0.101 0.000 1.120 211 A CA -0.348 51.596 52.037 -0.155 0.000 0.900 211 A CB 0.695 19.611 19.000 -0.140 0.000 1.319 211 A HN 0.685 nan 8.150 nan 0.000 0.494 212 Q N -0.614 119.142 119.800 -0.074 0.000 2.291 212 Q HA 0.095 4.435 4.340 -0.000 0.000 0.205 212 Q C 0.735 176.764 176.000 0.048 0.000 0.970 212 Q CA 1.368 57.154 55.803 -0.028 0.000 0.876 212 Q CB 0.026 28.725 28.738 -0.065 0.000 0.935 212 Q HN 0.903 nan 8.270 nan 0.000 0.455 213 G N -1.405 107.375 108.800 -0.034 0.000 2.576 213 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 213 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 213 G C -1.550 173.263 174.900 -0.145 0.000 1.442 213 G CA -0.371 44.678 45.100 -0.085 0.000 0.792 213 G HN 0.129 nan 8.290 nan 0.000 0.491 214 A N -0.775 121.931 122.820 -0.189 0.000 2.567 214 A HA 0.519 4.839 4.320 -0.000 0.000 0.240 214 A C 1.754 179.305 177.584 -0.054 0.000 1.053 214 A CA 1.765 53.727 52.037 -0.125 0.000 0.755 214 A CB -0.358 18.578 19.000 -0.107 0.000 0.978 214 A HN 2.839 nan 8.150 nan 0.000 0.507 215 G N 0.860 109.638 108.800 -0.037 0.000 2.267 215 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 215 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 215 G C 0.141 175.046 174.900 0.009 0.000 0.998 215 G CA 0.431 45.531 45.100 0.001 0.000 0.620 215 G HN 0.788 nan 8.290 nan 0.000 0.529 216 L N 1.253 122.465 121.223 -0.018 0.000 2.466 216 L HA 0.483 4.822 4.340 -0.000 0.000 0.257 216 L C 1.045 177.900 176.870 -0.026 0.000 1.189 216 L CA -0.692 54.139 54.840 -0.015 0.000 0.813 216 L CB 0.767 42.810 42.059 -0.028 0.000 1.118 216 L HN 0.446 nan 8.230 nan 0.000 0.471 217 E N 0.558 120.754 120.200 -0.007 0.000 2.417 217 E HA 0.088 4.438 4.350 -0.000 0.000 0.261 217 E C -0.321 176.247 176.600 -0.053 0.000 1.000 217 E CA -0.378 56.017 56.400 -0.008 0.000 0.919 217 E CB 0.607 30.329 29.700 0.037 0.000 0.955 217 E HN 0.638 nan 8.360 nan 0.000 0.455 218 S N 4.575 120.182 115.700 -0.154 0.000 2.568 218 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 218 S C -0.144 174.403 174.600 -0.089 0.000 1.338 218 S CA -0.416 57.602 58.200 -0.303 0.000 1.045 218 S CB 0.864 63.631 63.200 -0.722 0.000 0.873 218 S HN 0.679 nan 8.310 nan 0.000 0.516 219 H N 0.380 119.304 119.070 -0.243 0.000 2.961 219 H HA 0.369 4.925 4.556 -0.000 0.000 0.371 219 H C 1.141 176.499 175.328 0.049 0.000 1.190 219 H CA -0.055 55.982 56.048 -0.020 0.000 1.138 219 H CB 1.612 31.333 29.762 -0.068 0.000 1.816 219 H HN 0.720 nan 8.280 nan 0.000 0.551 220 G N 1.475 110.146 108.800 -0.215 0.000 2.442 220 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 220 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 220 G C 1.426 176.402 174.900 0.125 0.000 1.141 220 G CA 0.842 45.966 45.100 0.039 0.000 0.763 220 G HN 0.647 nan 8.290 nan 0.000 0.554 221 G N 0.900 109.780 108.800 0.133 0.000 2.404 221 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 221 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 221 G C 2.222 177.095 174.900 -0.046 0.000 1.174 221 G CA 1.760 46.732 45.100 -0.214 0.000 0.780 221 G HN 0.644 nan 8.290 nan 0.000 0.537 222 S N 0.064 115.793 115.700 0.050 0.000 2.402 222 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 222 S C 2.214 176.812 174.600 -0.003 0.000 1.021 222 S CA 1.841 60.035 58.200 -0.011 0.000 0.974 222 S CB -0.629 62.545 63.200 -0.043 0.000 0.800 222 S HN 0.244 nan 8.310 nan 0.000 0.484 223 T N 1.970 116.522 114.554 -0.004 0.000 2.777 223 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 223 T C 1.261 175.990 174.700 0.048 0.000 1.040 223 T CA 1.392 63.472 62.100 -0.033 0.000 1.141 223 T CB -0.548 68.287 68.868 -0.055 0.000 0.868 223 T HN 0.504 nan 8.240 nan 0.000 0.444 224 F N 1.505 121.465 119.950 0.017 0.000 2.102 224 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 224 F C 2.425 178.211 175.800 -0.024 0.000 1.105 224 F CA 0.774 58.792 58.000 0.030 0.000 1.239 224 F CB -0.858 38.235 39.000 0.156 0.000 0.991 224 F HN 0.152 nan 8.300 nan 0.000 0.474 225 C N 1.016 120.258 119.300 -0.096 0.000 2.413 225 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 225 C C 3.111 178.050 174.990 -0.085 0.000 1.236 225 C CA 1.318 60.224 59.018 -0.187 0.000 1.735 225 C CB -1.979 25.776 27.740 0.025 0.000 2.031 225 C HN 0.751 nan 8.230 nan 0.000 0.474 226 G N 0.574 109.360 108.800 -0.023 0.000 2.414 226 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 226 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 226 G C 1.381 176.298 174.900 0.029 0.000 1.188 226 G CA 0.773 45.901 45.100 0.046 0.000 0.783 226 G HN 0.362 nan 8.290 nan 0.000 0.537 227 I N 2.008 122.560 120.570 -0.030 0.000 2.179 227 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 227 I C 3.290 179.353 176.117 -0.090 0.000 1.088 227 I CA 1.228 62.518 61.300 -0.017 0.000 1.357 227 I CB -1.409 36.570 38.000 -0.035 0.000 1.051 227 I HN 0.260 nan 8.210 nan 0.000 0.409 228 A N 0.315 122.955 122.820 -0.300 0.000 1.908 228 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 228 A C 2.599 180.182 177.584 -0.002 0.000 1.181 228 A CA 2.152 54.033 52.037 -0.259 0.000 0.627 228 A CB -0.783 17.787 19.000 -0.716 0.000 0.818 228 A HN 0.427 nan 8.150 nan 0.000 0.445 229 S N -0.144 115.594 115.700 0.064 0.000 2.356 229 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 229 S C 1.832 176.482 174.600 0.083 0.000 1.032 229 S CA 1.482 59.762 58.200 0.133 0.000 1.005 229 S CB -0.461 62.832 63.200 0.156 0.000 0.867 229 S HN 0.520 nan 8.310 nan 0.000 0.449 230 L N 0.656 121.905 121.223 0.044 0.000 2.046 230 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 230 L C 2.598 179.470 176.870 0.003 0.000 1.077 230 L CA 0.901 55.745 54.840 0.005 0.000 0.747 230 L CB -0.754 41.315 42.059 0.016 0.000 0.896 230 L HN 0.424 nan 8.230 nan 0.000 0.432 231 C N -0.529 118.786 119.300 0.025 0.000 2.429 231 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 231 C C 2.653 177.674 174.990 0.051 0.000 1.262 231 C CA 0.175 59.214 59.018 0.035 0.000 1.733 231 C CB -0.768 26.994 27.740 0.037 0.000 2.010 231 C HN 0.395 nan 8.230 nan 0.000 0.483 232 L N 0.378 121.637 121.223 0.060 0.000 2.131 232 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 232 L C 2.356 179.371 176.870 0.242 0.000 1.092 232 L CA 1.827 56.735 54.840 0.112 0.000 0.759 232 L CB -0.700 41.442 42.059 0.138 0.000 0.903 232 L HN 0.388 nan 8.230 nan 0.000 0.435 233 M N -1.690 117.891 119.600 -0.031 0.000 2.558 233 M HA 0.203 4.683 4.480 -0.000 0.000 0.255 233 M C 1.276 177.429 176.300 -0.246 0.000 1.113 233 M CA 0.740 55.770 55.300 -0.452 0.000 1.097 233 M CB -0.194 32.115 32.600 -0.485 0.000 1.426 233 M HN 0.325 nan 8.290 nan 0.000 0.488 234 G N 2.129 110.889 108.800 -0.066 0.000 2.246 234 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 234 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 234 G C 0.308 175.172 174.900 -0.060 0.000 1.055 234 G CA 0.207 45.291 45.100 -0.026 0.000 0.851 234 G HN 0.537 nan 8.290 nan 0.000 0.500 235 K N -0.628 119.728 120.400 -0.073 0.000 2.619 235 K HA 0.317 4.637 4.320 -0.000 0.000 0.201 235 K C 1.938 178.503 176.600 -0.058 0.000 1.090 235 K CA -0.524 55.715 56.287 -0.079 0.000 1.063 235 K CB 0.370 32.794 32.500 -0.125 0.000 0.810 235 K HN 0.350 nan 8.250 nan 0.000 0.506 236 L N 1.492 122.708 121.223 -0.011 0.000 1.971 236 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 236 L C 1.831 178.734 176.870 0.055 0.000 1.072 236 L CA 1.888 56.754 54.840 0.043 0.000 0.758 236 L CB 0.032 42.135 42.059 0.073 0.000 0.889 236 L HN 0.294 nan 8.230 nan 0.000 0.433 237 E N -0.288 119.938 120.200 0.043 0.000 2.118 237 E HA -0.304 4.045 4.350 -0.000 0.000 0.195 237 E C 1.880 178.491 176.600 0.018 0.000 0.992 237 E CA 1.445 57.872 56.400 0.045 0.000 0.804 237 E CB -0.213 29.507 29.700 0.033 0.000 0.741 237 E HN 0.614 nan 8.360 nan 0.000 0.458 238 E N 0.708 120.897 120.200 -0.019 0.000 2.152 238 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 238 E C 2.002 178.552 176.600 -0.084 0.000 0.983 238 E CA 0.795 57.168 56.400 -0.044 0.000 0.818 238 E CB 0.335 30.000 29.700 -0.058 0.000 0.758 238 E HN 0.023 nan 8.360 nan 0.000 0.467 239 V N 0.252 120.075 119.914 -0.152 0.000 2.446 239 V HA 0.009 4.129 4.120 -0.000 0.000 0.244 239 V C 0.724 176.588 176.094 -0.383 0.000 1.039 239 V CA 0.952 63.054 62.300 -0.330 0.000 1.045 239 V CB -0.166 31.340 31.823 -0.529 0.000 0.681 239 V HN 0.107 nan 8.190 nan 0.000 0.459 240 F N 0.581 120.524 119.950 -0.012 0.000 2.469 240 F HA 0.479 5.006 4.527 -0.000 0.000 0.332 240 F C 0.875 176.673 175.800 -0.003 0.000 1.103 240 F CA -0.758 57.236 58.000 -0.010 0.000 0.979 240 F CB 1.567 40.561 39.000 -0.011 0.000 1.137 240 F HN -0.013 nan 8.300 nan 0.000 0.463 241 S N 1.173 117.001 115.700 0.212 0.000 2.608 241 S HA 0.055 4.525 4.470 -0.000 0.000 0.261 241 S C 1.112 175.772 174.600 0.099 0.000 1.314 241 S CA -0.466 57.803 58.200 0.114 0.000 0.992 241 S CB 1.221 64.471 63.200 0.083 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.578 120.817 120.200 0.065 0.000 2.077 242 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 242 E C 2.073 178.696 176.600 0.037 0.000 0.989 242 E CA 1.387 57.818 56.400 0.050 0.000 0.800 242 E CB -0.182 29.541 29.700 0.039 0.000 0.746 242 E HN 0.577 nan 8.360 nan 0.000 0.452 243 K N 0.511 120.931 120.400 0.034 0.000 2.057 243 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 243 K C 1.863 178.468 176.600 0.008 0.000 1.049 243 K CA 1.846 58.146 56.287 0.021 0.000 0.931 243 K CB -0.350 32.163 32.500 0.023 0.000 0.714 243 K HN 0.389 nan 8.250 nan 0.000 0.440 244 E N 0.104 120.313 120.200 0.016 0.000 2.051 244 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 244 E C 2.210 178.738 176.600 -0.121 0.000 0.991 244 E CA 1.738 58.115 56.400 -0.038 0.000 0.799 244 E CB -0.222 29.505 29.700 0.046 0.000 0.748 244 E HN 0.331 nan 8.360 nan 0.000 0.449 245 L N 1.310 122.498 121.223 -0.059 0.000 2.131 245 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 245 L C 2.056 178.906 176.870 -0.034 0.000 1.092 245 L CA 0.629 55.429 54.840 -0.066 0.000 0.759 245 L CB -0.422 41.651 42.059 0.023 0.000 0.903 245 L HN 0.175 nan 8.230 nan 0.000 0.435 246 N N 0.230 118.924 118.700 -0.010 0.000 2.188 246 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 246 N C 1.938 177.450 175.510 0.004 0.000 1.018 246 N CA 1.119 54.173 53.050 0.007 0.000 0.858 246 N CB -0.137 38.355 38.487 0.010 0.000 0.989 246 N HN 0.372 nan 8.380 nan 0.000 0.426 247 R N 0.595 121.085 120.500 -0.018 0.000 2.075 247 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 247 R C 2.310 178.615 176.300 0.008 0.000 1.126 247 R CA 0.736 56.831 56.100 -0.007 0.000 0.963 247 R CB -0.221 30.058 30.300 -0.034 0.000 0.858 247 R HN 0.214 nan 8.270 nan 0.000 0.435 248 I N 1.101 121.632 120.570 -0.065 0.000 2.226 248 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 248 I C 2.079 178.245 176.117 0.082 0.000 1.100 248 I CA 1.432 62.701 61.300 -0.052 0.000 1.374 248 I CB -0.247 37.621 38.000 -0.219 0.000 1.057 248 I HN 0.133 nan 8.210 nan 0.000 0.413 249 K N 0.424 120.857 120.400 0.055 0.000 2.063 249 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 249 K C 2.251 178.915 176.600 0.107 0.000 1.048 249 K CA 1.421 57.764 56.287 0.093 0.000 0.928 249 K CB -0.247 32.299 32.500 0.078 0.000 0.713 249 K HN 0.087 nan 8.250 nan 0.000 0.442 250 R N 0.614 121.166 120.500 0.086 0.000 2.073 250 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 250 R C 1.879 178.225 176.300 0.078 0.000 1.134 250 R CA 1.647 57.786 56.100 0.066 0.000 0.952 250 R CB -0.784 29.546 30.300 0.051 0.000 0.850 250 R HN 0.381 nan 8.270 nan 0.000 0.433 251 W N -0.058 121.224 121.300 -0.030 0.000 2.335 251 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 251 W C 2.048 178.566 176.519 -0.001 0.000 1.213 251 W CA 1.804 59.127 57.345 -0.035 0.000 1.274 251 W CB -0.593 28.821 29.460 -0.076 0.000 1.148 251 W HN 0.165 nan 8.180 nan 0.000 0.498 252 C N -0.212 119.253 119.300 0.274 0.000 2.436 252 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 252 C C 2.680 177.702 174.990 0.054 0.000 1.241 252 C CA 1.202 60.330 59.018 0.183 0.000 1.721 252 C CB -1.545 26.352 27.740 0.262 0.000 2.043 252 C HN 0.446 nan 8.230 nan 0.000 0.472 253 I N 0.524 121.141 120.570 0.078 0.000 2.700 253 I HA -0.158 4.012 4.170 -0.000 0.000 0.261 253 I C 2.009 178.096 176.117 -0.050 0.000 1.219 253 I CA 1.137 62.482 61.300 0.075 0.000 1.463 253 I CB -0.078 37.972 38.000 0.084 0.000 1.092 253 I HN 0.287 nan 8.210 nan 0.000 0.452 254 M N -0.298 119.217 119.600 -0.143 0.000 2.619 254 M HA -0.013 4.467 4.480 -0.000 0.000 0.251 254 M C 1.719 177.846 176.300 -0.288 0.000 1.106 254 M CA 0.817 55.987 55.300 -0.216 0.000 1.086 254 M CB -0.812 31.637 32.600 -0.251 0.000 1.465 254 M HN 0.158 nan 8.290 nan 0.000 0.506 255 R N 0.353 120.685 120.500 -0.280 0.000 2.235 255 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 255 R C 0.896 176.906 176.300 -0.484 0.000 1.059 255 R CA 0.217 56.156 56.100 -0.268 0.000 0.997 255 R CB -0.621 29.646 30.300 -0.056 0.000 0.884 255 R HN 0.536 nan 8.270 nan 0.000 0.462 256 Q N 1.078 120.561 119.800 -0.529 0.000 2.296 256 Q HA -0.011 4.329 4.340 -0.000 0.000 0.262 256 Q C 0.203 175.846 176.000 -0.595 0.000 0.981 256 Q CA 0.060 55.328 55.803 -0.891 0.000 0.905 256 Q CB 0.880 29.041 28.738 -0.962 0.000 1.186 256 Q HN -0.019 nan 8.270 nan 0.000 0.399 257 Q N 2.734 122.192 119.800 -0.570 0.000 2.511 257 Q HA 0.109 4.449 4.340 -0.000 0.000 0.236 257 Q C 0.222 176.053 176.000 -0.281 0.000 0.893 257 Q CA 1.399 56.969 55.803 -0.388 0.000 0.947 257 Q CB 0.550 29.062 28.738 -0.377 0.000 1.110 257 Q HN 0.862 nan 8.270 nan 0.000 0.591 258 N N -0.997 117.520 118.700 -0.305 0.000 2.539 258 N HA 0.073 4.813 4.740 -0.000 0.000 0.326 258 N C 0.789 176.188 175.510 -0.184 0.000 0.622 258 N CA 0.439 53.391 53.050 -0.165 0.000 1.237 258 N CB -0.253 38.198 38.487 -0.061 0.000 1.806 258 N HN 0.106 nan 8.380 nan 0.000 1.552 259 G N -0.973 107.648 108.800 -0.299 0.000 2.641 259 G HA2 0.562 4.522 3.960 -0.000 0.000 0.239 259 G HA3 0.562 4.522 3.960 -0.000 0.000 0.239 259 G C -1.417 173.316 174.900 -0.277 0.000 1.402 259 G CA -0.283 44.692 45.100 -0.207 0.000 1.046 259 G HN 0.123 nan 8.290 nan 0.000 0.565 260 Y N -0.652 119.582 120.300 -0.111 0.000 2.485 260 Y HA 0.445 4.995 4.550 -0.000 0.000 0.345 260 Y C 0.640 176.575 175.900 0.058 0.000 0.998 260 Y CA -0.868 57.198 58.100 -0.056 0.000 1.059 260 Y CB 1.741 40.245 38.460 0.073 0.000 1.234 260 Y HN 0.719 nan 8.280 nan 0.000 0.461 261 H N -1.493 117.585 119.070 0.014 0.000 2.615 261 H HA 0.610 5.166 4.556 -0.000 0.000 0.346 261 H C 0.486 175.442 175.328 -0.619 0.000 1.200 261 H CA -0.855 55.115 56.048 -0.131 0.000 1.264 261 H CB 1.946 31.633 29.762 -0.126 0.000 1.699 261 H HN 0.814 nan 8.280 nan 0.000 0.567 262 G N 0.086 108.270 108.800 -1.027 0.000 2.683 262 G HA2 0.075 4.035 3.960 -0.000 0.000 0.213 262 G HA3 0.075 4.035 3.960 -0.000 0.000 0.213 262 G C 0.233 174.655 174.900 -0.797 0.000 1.142 262 G CA -0.224 43.934 45.100 -1.570 0.000 0.793 262 G HN 0.762 nan 8.290 nan 0.000 0.534 263 R N -1.419 118.668 120.500 -0.688 0.000 2.690 263 R HA 0.382 4.721 4.340 -0.000 0.000 0.269 263 R C -3.503 172.308 176.300 -0.815 0.000 1.037 263 R CA -2.007 53.813 56.100 -0.466 0.000 0.877 263 R CB 0.257 30.477 30.300 -0.133 0.000 1.255 263 R HN -0.246 nan 8.270 nan 0.000 0.467 264 P HA -0.093 nan 4.420 nan 0.000 0.263 264 P C -0.504 176.649 177.300 -0.245 0.000 1.168 264 P CA 0.484 63.394 63.100 -0.317 0.000 0.759 264 P CB 0.221 31.859 31.700 -0.103 0.000 0.782 265 N N -0.688 117.949 118.700 -0.106 0.000 2.708 265 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 265 N C -0.313 175.169 175.510 -0.046 0.000 1.123 265 N CA 1.319 54.349 53.050 -0.034 0.000 0.739 265 N CB -0.702 37.772 38.487 -0.021 0.000 1.113 265 N HN 0.485 nan 8.380 nan 0.000 0.561 266 K N 0.526 120.859 120.400 -0.113 0.000 2.259 266 K HA 0.477 4.797 4.320 -0.000 0.000 0.249 266 K C -2.189 174.477 176.600 0.110 0.000 0.942 266 K CA -1.483 54.783 56.287 -0.034 0.000 0.816 266 K CB 1.935 34.372 32.500 -0.105 0.000 1.155 266 K HN -0.086 nan 8.250 nan 0.000 0.428 267 P HA 0.010 nan 4.420 nan 0.000 0.272 267 P C 0.193 177.651 177.300 0.264 0.000 1.223 267 P CA -0.436 62.746 63.100 0.136 0.000 0.784 267 P CB 0.515 32.233 31.700 0.029 0.000 0.923 268 V N -0.946 119.072 119.914 0.175 0.000 3.096 268 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 268 V C 0.045 176.394 176.094 0.425 0.000 1.088 268 V CA 0.011 62.408 62.300 0.160 0.000 1.129 268 V CB 0.487 32.136 31.823 -0.290 0.000 1.014 268 V HN 0.623 nan 8.190 nan 0.000 0.486 269 D N 1.460 122.136 120.400 0.460 0.000 2.970 269 D HA 0.312 4.952 4.640 -0.000 0.000 0.230 269 D C 0.805 177.331 176.300 0.376 0.000 1.276 269 D CA -0.013 54.247 54.000 0.434 0.000 0.910 269 D CB 2.224 43.270 40.800 0.411 0.000 1.590 269 D HN 0.652 nan 8.370 nan 0.000 0.551 270 T N 1.921 116.733 114.554 0.430 0.000 2.653 270 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 270 T C 2.025 176.790 174.700 0.110 0.000 1.037 270 T CA 2.398 64.704 62.100 0.344 0.000 1.159 270 T CB -0.653 68.358 68.868 0.239 0.000 0.859 270 T HN 0.786 nan 8.240 nan 0.000 0.449 271 C N 0.493 119.780 119.300 -0.021 0.000 2.409 271 C HA -0.075 4.385 4.460 -0.000 0.000 0.284 271 C C 2.222 176.994 174.990 -0.363 0.000 1.354 271 C CA -0.100 58.704 59.018 -0.358 0.000 1.787 271 C CB -2.077 25.274 27.740 -0.647 0.000 1.900 271 C HN 0.507 nan 8.230 nan 0.000 0.520 272 Y N 2.028 122.421 120.300 0.155 0.000 2.509 272 Y HA 0.007 4.556 4.550 -0.000 0.000 0.293 272 Y C 2.839 178.682 175.900 -0.094 0.000 1.133 272 Y CA 1.288 59.489 58.100 0.169 0.000 1.283 272 Y CB -0.795 37.798 38.460 0.222 0.000 1.001 272 Y HN 0.356 nan 8.280 nan 0.000 0.555 273 S N -0.436 115.264 115.700 0.000 0.000 2.442 273 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 273 S C 1.686 176.086 174.600 -0.335 0.000 1.007 273 S CA 1.212 59.294 58.200 -0.197 0.000 0.965 273 S CB -0.394 62.807 63.200 0.001 0.000 0.773 273 S HN 0.538 nan 8.310 nan 0.000 0.504 274 F N 0.051 119.749 119.950 -0.419 0.000 2.315 274 F HA 0.204 4.731 4.527 -0.000 0.000 0.284 274 F C 1.575 177.084 175.800 -0.485 0.000 1.049 274 F CA 0.036 57.733 58.000 -0.505 0.000 1.323 274 F CB -0.598 38.086 39.000 -0.528 0.000 1.113 274 F HN 0.151 nan 8.300 nan 0.000 0.544 275 W N 0.516 121.550 121.300 -0.444 0.000 2.301 275 W HA -0.245 4.415 4.660 -0.000 0.000 0.325 275 W C 2.343 178.695 176.519 -0.279 0.000 1.250 275 W CA 1.794 58.857 57.345 -0.471 0.000 1.261 275 W CB -1.016 28.375 29.460 -0.115 0.000 1.157 275 W HN -0.164 nan 8.180 nan 0.000 0.473 276 V N 0.255 120.199 119.914 0.050 0.000 2.346 276 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 276 V C 2.392 178.348 176.094 -0.230 0.000 1.037 276 V CA 1.934 64.224 62.300 -0.017 0.000 1.029 276 V CB -1.661 30.165 31.823 0.005 0.000 0.663 276 V HN 0.380 nan 8.190 nan 0.000 0.454 277 G N 0.129 108.604 108.800 -0.541 0.000 2.469 277 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 277 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 277 G C 1.737 176.239 174.900 -0.664 0.000 1.150 277 G CA 1.231 45.949 45.100 -0.636 0.000 0.763 277 G HN 0.610 nan 8.290 nan 0.000 0.561 278 A N -0.010 122.377 122.820 -0.722 0.000 1.969 278 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 278 A C 2.524 180.005 177.584 -0.171 0.000 1.169 278 A CA 2.341 54.024 52.037 -0.590 0.000 0.635 278 A CB -0.723 17.624 19.000 -1.088 0.000 0.810 278 A HN 0.310 nan 8.150 nan 0.000 0.445 279 T N 0.493 115.027 114.554 -0.033 0.000 2.737 279 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 279 T C 1.807 176.536 174.700 0.048 0.000 1.038 279 T CA 1.371 63.513 62.100 0.071 0.000 1.144 279 T CB -0.367 68.587 68.868 0.143 0.000 0.866 279 T HN 0.368 nan 8.240 nan 0.000 0.434 280 L N 0.679 121.936 121.223 0.057 0.000 2.079 280 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 280 L C 2.626 179.582 176.870 0.143 0.000 1.081 280 L CA 1.243 56.175 54.840 0.152 0.000 0.752 280 L CB -0.421 41.819 42.059 0.302 0.000 0.896 280 L HN 0.190 nan 8.230 nan 0.000 0.433 281 K N 0.796 121.216 120.400 0.033 0.000 2.057 281 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 281 K C 1.955 178.572 176.600 0.027 0.000 1.050 281 K CA 1.413 57.715 56.287 0.024 0.000 0.935 281 K CB -0.259 32.148 32.500 -0.154 0.000 0.715 281 K HN 0.173 nan 8.250 nan 0.000 0.439 282 L N 0.313 121.544 121.223 0.012 0.000 2.201 282 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 282 L C 1.724 178.621 176.870 0.045 0.000 1.105 282 L CA 0.765 55.620 54.840 0.024 0.000 0.775 282 L CB -0.201 41.869 42.059 0.018 0.000 0.913 282 L HN 0.177 nan 8.230 nan 0.000 0.440 283 L N -0.616 120.644 121.223 0.063 0.000 2.611 283 L HA 0.042 4.381 4.340 -0.000 0.000 0.229 283 L C 0.616 177.540 176.870 0.090 0.000 1.137 283 L CA 0.060 54.946 54.840 0.076 0.000 0.901 283 L CB -0.173 41.935 42.059 0.082 0.000 1.098 283 L HN 0.194 nan 8.230 nan 0.000 0.456 284 K N 0.478 120.929 120.400 0.085 0.000 3.160 284 K HA -0.201 4.119 4.320 -0.000 0.000 0.280 284 K C 0.635 177.286 176.600 0.085 0.000 1.154 284 K CA 1.038 57.371 56.287 0.077 0.000 0.822 284 K CB -1.517 31.023 32.500 0.066 0.000 1.239 284 K HN 0.600 nan 8.250 nan 0.000 0.489 285 I N -4.340 116.308 120.570 0.131 0.000 4.160 285 I HA 0.182 4.352 4.170 -0.000 0.000 0.325 285 I C 1.231 177.430 176.117 0.136 0.000 1.455 285 I CA -0.671 60.724 61.300 0.159 0.000 1.142 285 I CB 0.087 38.273 38.000 0.309 0.000 1.262 285 I HN -0.011 nan 8.210 nan 0.000 0.483 286 F N 3.384 123.345 119.950 0.019 0.000 2.216 286 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 286 F C 2.539 178.414 175.800 0.125 0.000 1.085 286 F CA 2.328 60.378 58.000 0.082 0.000 1.326 286 F CB -0.115 38.914 39.000 0.048 0.000 1.027 286 F HN 0.379 nan 8.300 nan 0.000 0.497 287 Q N -1.279 118.426 119.800 -0.158 0.000 2.297 287 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 287 Q C 1.185 176.872 176.000 -0.521 0.000 0.981 287 Q CA 2.003 57.572 55.803 -0.389 0.000 0.876 287 Q CB -1.112 27.318 28.738 -0.514 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.108 122.340 120.300 -0.113 0.000 2.466 288 Y HA 0.122 4.672 4.550 -0.000 0.000 0.272 288 Y C 1.106 176.935 175.900 -0.118 0.000 1.169 288 Y CA -0.092 57.938 58.100 -0.116 0.000 1.285 288 Y CB 0.453 38.880 38.460 -0.054 0.000 1.078 288 Y HN 0.166 nan 8.280 nan 0.000 0.523 289 T N -1.834 112.691 114.554 -0.048 0.000 2.824 289 T HA 0.065 4.415 4.350 -0.000 0.000 0.277 289 T C 0.079 174.777 174.700 -0.003 0.000 0.975 289 T CA -0.988 61.106 62.100 -0.010 0.000 0.966 289 T CB 1.157 70.022 68.868 -0.005 0.000 1.054 289 T HN 0.094 nan 8.240 nan 0.000 0.533 290 N N 0.593 119.316 118.700 0.038 0.000 2.415 290 N HA 0.135 4.875 4.740 -0.000 0.000 0.246 290 N C 0.352 175.993 175.510 0.219 0.000 1.078 290 N CA -0.479 52.606 53.050 0.058 0.000 0.942 290 N CB -0.212 38.276 38.487 0.001 0.000 1.140 290 N HN 0.712 nan 8.380 nan 0.000 0.501 291 F N 1.480 121.378 119.950 -0.087 0.000 2.113 291 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 291 F C 2.184 177.993 175.800 0.016 0.000 1.103 291 F CA 0.546 58.523 58.000 -0.039 0.000 1.248 291 F CB 0.246 39.215 39.000 -0.052 0.000 0.999 291 F HN 0.477 nan 8.300 nan 0.000 0.475 292 E N 1.343 121.670 120.200 0.213 0.000 2.058 292 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 292 E C 1.838 178.503 176.600 0.109 0.000 0.997 292 E CA 1.698 58.176 56.400 0.131 0.000 0.801 292 E CB -0.203 29.549 29.700 0.086 0.000 0.746 292 E HN 0.221 nan 8.360 nan 0.000 0.450 293 K N -0.074 120.380 120.400 0.091 0.000 2.148 293 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 293 K C 2.036 178.709 176.600 0.122 0.000 1.050 293 K CA 1.157 57.492 56.287 0.080 0.000 0.942 293 K CB -0.210 32.306 32.500 0.027 0.000 0.724 293 K HN 0.098 nan 8.250 nan 0.000 0.446 294 N N 1.705 120.486 118.700 0.135 0.000 2.135 294 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 294 N C 1.738 177.365 175.510 0.195 0.000 1.027 294 N CA 1.258 54.429 53.050 0.202 0.000 0.849 294 N CB -0.012 38.639 38.487 0.274 0.000 1.002 294 N HN 0.056 nan 8.380 nan 0.000 0.425 295 R N 0.201 120.777 120.500 0.126 0.000 2.091 295 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 295 R C 1.987 178.353 176.300 0.110 0.000 1.136 295 R CA 1.867 58.018 56.100 0.085 0.000 0.959 295 R CB -0.499 29.837 30.300 0.060 0.000 0.856 295 R HN 0.366 nan 8.270 nan 0.000 0.437 296 N N -0.593 118.180 118.700 0.121 0.000 2.104 296 N HA -0.264 4.475 4.740 -0.000 0.000 0.190 296 N C 1.733 177.314 175.510 0.118 0.000 1.024 296 N CA 1.667 54.784 53.050 0.111 0.000 0.853 296 N CB -0.341 38.209 38.487 0.105 0.000 1.008 296 N HN 0.352 nan 8.380 nan 0.000 0.424 297 Y N 0.858 121.211 120.300 0.089 0.000 2.114 297 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 297 Y C 1.982 177.964 175.900 0.136 0.000 1.143 297 Y CA 1.674 59.839 58.100 0.108 0.000 1.135 297 Y CB -0.395 38.129 38.460 0.106 0.000 0.980 297 Y HN 0.127 nan 8.280 nan 0.000 0.499 298 I N -0.005 120.636 120.570 0.118 0.000 2.118 298 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 298 I C 2.352 178.545 176.117 0.127 0.000 1.070 298 I CA 1.815 63.152 61.300 0.061 0.000 1.327 298 I CB -0.668 37.341 38.000 0.015 0.000 1.034 298 I HN 0.269 nan 8.210 nan 0.000 0.405 299 L N 0.568 121.889 121.223 0.164 0.000 2.191 299 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 299 L C 2.662 179.585 176.870 0.088 0.000 1.103 299 L CA 1.496 56.477 54.840 0.235 0.000 0.769 299 L CB -0.680 41.489 42.059 0.183 0.000 0.908 299 L HN 0.407 nan 8.230 nan 0.000 0.438 300 S N -1.530 114.151 115.700 -0.033 0.000 2.515 300 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 300 S C 1.676 176.211 174.600 -0.109 0.000 0.987 300 S CA 0.983 59.131 58.200 -0.087 0.000 0.936 300 S CB -0.578 62.543 63.200 -0.130 0.000 0.766 300 S HN 0.554 nan 8.310 nan 0.000 0.528 301 T N -1.867 112.629 114.554 -0.096 0.000 3.105 301 T HA 0.267 4.617 4.350 -0.000 0.000 0.253 301 T C 0.335 175.031 174.700 -0.006 0.000 1.047 301 T CA -0.496 61.584 62.100 -0.034 0.000 0.944 301 T CB -0.221 68.636 68.868 -0.017 0.000 1.016 301 T HN 0.446 nan 8.240 nan 0.000 0.544 302 Q N 1.727 121.475 119.800 -0.086 0.000 2.332 302 Q HA 0.100 4.440 4.340 -0.000 0.000 0.263 302 Q C -0.704 175.144 176.000 -0.253 0.000 0.979 302 Q CA -0.253 55.313 55.803 -0.395 0.000 0.885 302 Q CB 0.563 29.090 28.738 -0.352 0.000 1.218 302 Q HN 0.299 nan 8.270 nan 0.000 0.405 303 D N 3.739 123.962 120.400 -0.295 0.000 2.428 303 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 303 D C 0.400 176.583 176.300 -0.196 0.000 1.123 303 D CA -0.041 53.854 54.000 -0.175 0.000 0.869 303 D CB 0.579 41.298 40.800 -0.136 0.000 1.032 303 D HN 0.580 nan 8.370 nan 0.000 0.506 304 R N 2.463 122.870 120.500 -0.155 0.000 2.241 304 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 304 R C 1.520 177.736 176.300 -0.140 0.000 1.101 304 R CA 0.285 56.288 56.100 -0.163 0.000 0.995 304 R CB 0.346 30.577 30.300 -0.116 0.000 0.870 304 R HN 0.484 nan 8.270 nan 0.000 0.463 305 L N 0.320 121.482 121.223 -0.102 0.000 2.185 305 L HA -0.018 4.322 4.340 -0.000 0.000 0.198 305 L C 2.057 178.885 176.870 -0.070 0.000 1.079 305 L CA 1.427 56.222 54.840 -0.075 0.000 0.780 305 L CB -0.454 41.579 42.059 -0.042 0.000 0.955 305 L HN 0.044 nan 8.230 nan 0.000 0.462 306 V N -1.802 118.084 119.914 -0.047 0.000 3.590 306 V HA 0.486 4.606 4.120 -0.000 0.000 0.265 306 V C 0.924 177.050 176.094 0.054 0.000 1.239 306 V CA 0.548 62.856 62.300 0.014 0.000 1.117 306 V CB -0.353 31.510 31.823 0.067 0.000 0.818 306 V HN 0.611 nan 8.190 nan 0.000 0.451 307 G N -0.667 108.067 108.800 -0.109 0.000 2.685 307 G HA2 0.394 4.354 3.960 -0.000 0.000 0.387 307 G HA3 0.394 4.354 3.960 -0.000 0.000 0.387 307 G C 0.527 175.122 174.900 -0.507 0.000 1.324 307 G CA -0.293 44.663 45.100 -0.239 0.000 0.878 307 G HN 2.454 nan 8.290 nan 0.000 0.527 308 G N -2.165 106.221 108.800 -0.690 0.000 2.828 308 G HA2 0.346 4.306 3.960 -0.000 0.000 0.463 308 G HA3 0.346 4.306 3.960 -0.000 0.000 0.463 308 G C -0.413 173.977 174.900 -0.851 0.000 1.394 308 G CA 0.312 44.600 45.100 -1.353 0.000 0.862 308 G HN 1.806 nan 8.290 nan 0.000 0.540 309 F N 0.137 119.783 119.950 -0.506 0.000 2.561 309 F HA 0.810 5.337 4.527 -0.000 0.000 0.321 309 F C 0.871 176.584 175.800 -0.145 0.000 1.065 309 F CA 0.088 57.941 58.000 -0.244 0.000 0.934 309 F CB 2.090 40.974 39.000 -0.194 0.000 1.215 309 F HN 0.952 nan 8.300 nan 0.000 0.471 310 A N 1.711 124.572 122.820 0.068 0.000 2.284 310 A HA 0.534 4.854 4.320 -0.000 0.000 0.317 310 A C 0.864 178.352 177.584 -0.160 0.000 1.120 310 A CA -0.607 51.389 52.037 -0.068 0.000 0.900 310 A CB 1.122 20.099 19.000 -0.038 0.000 1.319 310 A HN 0.859 nan 8.150 nan 0.000 0.494 311 K N -1.133 118.948 120.400 -0.532 0.000 2.243 311 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 311 K C -0.552 175.863 176.600 -0.308 0.000 1.051 311 K CA 0.489 56.418 56.287 -0.596 0.000 0.970 311 K CB 0.133 31.905 32.500 -1.214 0.000 0.755 311 K HN 0.611 nan 8.250 nan 0.000 0.465 312 W N 2.037 123.392 121.300 0.091 0.000 2.962 312 W HA 0.397 5.057 4.660 -0.000 0.000 0.341 312 W C -2.666 173.870 176.519 0.028 0.000 1.155 312 W CA -2.998 54.427 57.345 0.132 0.000 1.165 312 W CB 0.184 29.720 29.460 0.127 0.000 1.435 312 W HN -0.235 nan 8.180 nan 0.000 0.546 313 P HA 0.134 nan 4.420 nan 0.000 0.271 313 P C 0.263 177.634 177.300 0.119 0.000 1.218 313 P CA 1.202 64.358 63.100 0.093 0.000 0.780 313 P CB 0.290 32.016 31.700 0.044 0.000 0.901 314 D N -1.323 119.121 120.400 0.073 0.000 2.772 314 D HA -0.157 4.483 4.640 -0.000 0.000 0.233 314 D C 0.153 176.508 176.300 0.091 0.000 1.143 314 D CA 1.274 55.316 54.000 0.070 0.000 0.700 314 D CB -1.938 38.895 40.800 0.055 0.000 1.076 314 D HN 0.567 nan 8.370 nan 0.000 0.430 315 S N -2.326 113.442 115.700 0.114 0.000 2.638 315 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 315 S C -0.403 174.285 174.600 0.147 0.000 1.096 315 S CA -0.402 57.865 58.200 0.111 0.000 0.953 315 S CB 1.237 64.552 63.200 0.191 0.000 1.107 315 S HN 0.533 nan 8.310 nan 0.000 0.503 316 H N 2.369 121.475 119.070 0.060 0.000 2.803 316 H HA 0.268 4.824 4.556 -0.000 0.000 0.330 316 H C -1.896 173.452 175.328 0.033 0.000 1.057 316 H CA -1.489 54.594 56.048 0.058 0.000 1.458 316 H CB 0.696 30.512 29.762 0.090 0.000 1.470 316 H HN 0.435 nan 8.280 nan 0.000 0.560 317 P HA 0.076 nan 4.420 nan 0.000 0.276 317 P C -1.065 176.368 177.300 0.221 0.000 1.244 317 P CA -0.421 62.732 63.100 0.088 0.000 0.801 317 P CB 1.573 33.241 31.700 -0.053 0.000 1.006 318 D N -1.315 119.231 120.400 0.243 0.000 2.596 318 D HA 0.452 5.092 4.640 -0.000 0.000 0.262 318 D C 0.850 177.398 176.300 0.414 0.000 1.210 318 D CA -0.966 53.254 54.000 0.367 0.000 0.873 318 D CB 0.364 41.344 40.800 0.300 0.000 1.408 318 D HN 0.178 nan 8.370 nan 0.000 0.441 319 A N 0.297 123.389 122.820 0.453 0.000 1.908 319 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 319 A C 2.010 179.653 177.584 0.098 0.000 1.181 319 A CA 1.695 54.027 52.037 0.491 0.000 0.627 319 A CB -1.035 18.271 19.000 0.510 0.000 0.818 319 A HN 0.646 nan 8.150 nan 0.000 0.445 320 L N -1.425 119.709 121.223 -0.148 0.000 1.989 320 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 320 L C 2.484 179.171 176.870 -0.304 0.000 1.071 320 L CA 2.320 56.730 54.840 -0.717 0.000 0.749 320 L CB -0.392 41.515 42.059 -0.253 0.000 0.890 320 L HN 0.550 nan 8.230 nan 0.000 0.431 321 H N -0.697 118.349 119.070 -0.040 0.000 2.495 321 H HA 0.032 4.588 4.556 -0.000 0.000 0.287 321 H C 2.112 177.408 175.328 -0.054 0.000 1.033 321 H CA 1.016 57.048 56.048 -0.026 0.000 1.307 321 H CB -0.135 29.612 29.762 -0.026 0.000 1.401 321 H HN 0.518 nan 8.280 nan 0.000 0.555 322 A N 0.182 123.052 122.820 0.083 0.000 1.873 322 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 322 A C 2.065 179.684 177.584 0.058 0.000 1.186 322 A CA 1.405 53.486 52.037 0.073 0.000 0.616 322 A CB -0.886 18.016 19.000 -0.164 0.000 0.823 322 A HN 0.508 nan 8.150 nan 0.000 0.442 323 Y N -0.558 119.694 120.300 -0.079 0.000 2.163 323 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 323 Y C 1.917 177.445 175.900 -0.620 0.000 1.136 323 Y CA 1.726 59.631 58.100 -0.326 0.000 1.147 323 Y CB -0.536 37.545 38.460 -0.631 0.000 0.987 323 Y HN 0.276 nan 8.280 nan 0.000 0.509 324 F N -0.273 119.309 119.950 -0.614 0.000 2.234 324 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 324 F C 2.571 177.972 175.800 -0.664 0.000 1.087 324 F CA 1.075 58.595 58.000 -0.801 0.000 1.340 324 F CB -0.786 37.755 39.000 -0.765 0.000 1.031 324 F HN 0.133 nan 8.300 nan 0.000 0.500 325 G N 0.303 108.810 108.800 -0.489 0.000 2.418 325 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 325 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 325 G C 1.721 176.126 174.900 -0.824 0.000 1.158 325 G CA 0.787 45.436 45.100 -0.752 0.000 0.771 325 G HN 0.335 nan 8.290 nan 0.000 0.545 326 I N 0.272 120.400 120.570 -0.736 0.000 2.252 326 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 326 I C 2.672 178.484 176.117 -0.509 0.000 1.102 326 I CA 0.554 61.543 61.300 -0.519 0.000 1.385 326 I CB -0.152 37.712 38.000 -0.226 0.000 1.064 326 I HN 0.183 nan 8.210 nan 0.000 0.414 327 C N 0.730 119.635 119.300 -0.659 0.000 2.435 327 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 327 C C 2.899 177.720 174.990 -0.283 0.000 1.321 327 C CA 0.903 59.577 59.018 -0.573 0.000 1.752 327 C CB -1.680 25.441 27.740 -1.032 0.000 1.959 327 C HN 0.666 nan 8.230 nan 0.000 0.500 328 G N 0.332 108.958 108.800 -0.290 0.000 2.404 328 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.215 328 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.215 328 G C 1.409 176.156 174.900 -0.255 0.000 1.174 328 G CA 0.548 45.515 45.100 -0.223 0.000 0.780 328 G HN 0.333 nan 8.290 nan 0.000 0.537 329 L N 1.301 122.335 121.223 -0.315 0.000 2.046 329 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 329 L C 3.070 179.778 176.870 -0.270 0.000 1.077 329 L CA 1.924 56.578 54.840 -0.309 0.000 0.747 329 L CB -1.085 40.708 42.059 -0.443 0.000 0.896 329 L HN 0.336 nan 8.230 nan 0.000 0.432 330 S N -0.920 114.619 115.700 -0.269 0.000 2.383 330 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 330 S C 2.007 176.512 174.600 -0.159 0.000 1.030 330 S CA 0.805 58.886 58.200 -0.198 0.000 1.002 330 S CB -0.140 62.945 63.200 -0.191 0.000 0.829 330 S HN 0.248 nan 8.310 nan 0.000 0.467 331 L N 1.298 122.394 121.223 -0.212 0.000 2.131 331 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 331 L C 2.205 179.021 176.870 -0.090 0.000 1.092 331 L CA 1.730 56.411 54.840 -0.265 0.000 0.759 331 L CB -0.943 40.709 42.059 -0.679 0.000 0.903 331 L HN 0.501 nan 8.230 nan 0.000 0.435 332 M N -1.369 118.136 119.600 -0.157 0.000 2.495 332 M HA 0.082 4.562 4.480 -0.000 0.000 0.237 332 M C -0.457 175.821 176.300 -0.037 0.000 1.131 332 M CA 0.029 55.165 55.300 -0.274 0.000 1.032 332 M CB 0.122 32.352 32.600 -0.616 0.000 1.513 332 M HN 0.088 nan 8.290 nan 0.000 0.488 333 E N 1.848 122.017 120.200 -0.051 0.000 6.165 333 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 333 E C -0.447 176.128 176.600 -0.042 0.000 1.399 333 E CA 0.181 56.566 56.400 -0.025 0.000 1.382 333 E CB -0.524 29.199 29.700 0.038 0.000 0.979 333 E HN 0.260 nan 8.360 nan 0.000 0.311 334 E N 1.503 121.642 120.200 -0.102 0.000 2.221 334 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 334 E C -0.742 175.811 176.600 -0.078 0.000 0.933 334 E CA -0.668 55.657 56.400 -0.125 0.000 0.809 334 E CB 1.766 31.294 29.700 -0.287 0.000 1.190 334 E HN 0.216 nan 8.360 nan 0.000 0.406 335 S N 2.673 118.359 115.700 -0.023 0.000 2.670 335 S HA 0.307 4.777 4.470 -0.000 0.000 0.308 335 S C 0.771 175.416 174.600 0.074 0.000 1.232 335 S CA 1.307 59.529 58.200 0.037 0.000 1.126 335 S CB -0.997 62.248 63.200 0.073 0.000 0.897 335 S HN 0.988 nan 8.310 nan 0.000 0.508 336 G N 4.494 113.333 108.800 0.065 0.000 2.182 336 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 336 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 336 G C -0.097 174.861 174.900 0.097 0.000 1.042 336 G CA 0.185 45.343 45.100 0.097 0.000 0.775 336 G HN 0.753 nan 8.290 nan 0.000 0.501 337 I N 0.381 120.964 120.570 0.021 0.000 2.468 337 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 337 I C 1.048 177.150 176.117 -0.025 0.000 1.038 337 I CA -1.160 60.133 61.300 -0.011 0.000 1.083 337 I CB 1.427 39.353 38.000 -0.124 0.000 1.223 337 I HN 0.117 nan 8.210 nan 0.000 0.443 338 C N 4.513 123.808 119.300 -0.008 0.000 2.692 338 C HA 0.209 4.669 4.460 -0.000 0.000 0.409 338 C C 1.301 176.275 174.990 -0.027 0.000 1.284 338 C CA -0.368 58.644 59.018 -0.009 0.000 1.909 338 C CB -0.523 27.216 27.740 -0.001 0.000 2.713 338 C HN 0.847 nan 8.230 nan 0.000 0.649 339 K N 1.455 121.848 120.400 -0.011 0.000 2.326 339 K HA 0.492 4.812 4.320 -0.000 0.000 0.275 339 K C -0.383 176.219 176.600 0.003 0.000 1.018 339 K CA -0.173 56.108 56.287 -0.010 0.000 0.962 339 K CB 0.420 32.922 32.500 0.004 0.000 0.953 339 K HN 0.862 nan 8.250 nan 0.000 0.475 340 V N 3.269 123.185 119.914 0.004 0.000 2.483 340 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 340 V C -0.334 175.843 176.094 0.138 0.000 1.035 340 V CA -0.815 61.518 62.300 0.055 0.000 0.896 340 V CB 1.482 33.310 31.823 0.010 0.000 0.986 340 V HN 0.987 nan 8.190 nan 0.000 0.447 341 H N 9.489 128.611 119.070 0.087 0.000 3.157 341 H HA 0.321 4.877 4.556 -0.000 0.000 0.260 341 H C -1.686 173.754 175.328 0.186 0.000 1.232 341 H CA -1.878 54.236 56.048 0.110 0.000 1.488 341 H CB 1.368 31.195 29.762 0.107 0.000 1.548 341 H HN 0.556 nan 8.280 nan 0.000 0.487 342 P HA -0.210 nan 4.420 nan 0.000 0.217 342 P C 0.972 178.579 177.300 0.511 0.000 1.148 342 P CA 1.817 65.121 63.100 0.340 0.000 0.834 342 P CB 0.290 32.042 31.700 0.086 0.000 0.783 343 A N -1.111 122.027 122.820 0.529 0.000 1.943 343 A HA 0.042 4.362 4.320 -0.000 0.000 0.213 343 A C 2.107 179.930 177.584 0.399 0.000 1.181 343 A CA 0.586 52.860 52.037 0.395 0.000 0.653 343 A CB -1.112 18.038 19.000 0.251 0.000 0.833 343 A HN 0.137 nan 8.150 nan 0.000 0.451 344 L N -0.666 120.665 121.223 0.179 0.000 2.446 344 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 344 L C 0.719 177.802 176.870 0.356 0.000 1.116 344 L CA 1.133 55.994 54.840 0.034 0.000 0.844 344 L CB -0.742 41.057 42.059 -0.434 0.000 0.970 344 L HN 0.595 nan 8.230 nan 0.000 0.457 345 N N -0.698 118.294 118.700 0.485 0.000 2.780 345 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 345 N C -0.687 175.044 175.510 0.367 0.000 1.102 345 N CA 0.954 54.299 53.050 0.492 0.000 0.697 345 N CB -1.203 37.687 38.487 0.671 0.000 1.028 345 N HN 0.224 nan 8.380 nan 0.000 0.554 346 V N -3.341 116.724 119.914 0.252 0.000 3.130 346 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 346 V C 0.666 176.831 176.094 0.118 0.000 1.158 346 V CA -0.444 61.957 62.300 0.168 0.000 1.029 346 V CB 1.493 33.399 31.823 0.138 0.000 1.057 346 V HN 0.470 nan 8.190 nan 0.000 0.436 347 S N 0.592 116.325 115.700 0.056 0.000 2.566 347 S HA 0.082 4.551 4.470 -0.000 0.000 0.280 347 S C 1.460 176.109 174.600 0.082 0.000 1.343 347 S CA 0.469 58.696 58.200 0.044 0.000 1.036 347 S CB 0.739 63.943 63.200 0.005 0.000 0.866 347 S HN 1.864 nan 8.310 nan 0.000 0.526 348 T N 0.043 114.650 114.554 0.088 0.000 2.759 348 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 348 T C 1.780 176.522 174.700 0.070 0.000 1.042 348 T CA 1.265 63.428 62.100 0.105 0.000 1.140 348 T CB -0.529 68.379 68.868 0.068 0.000 0.864 348 T HN 0.736 nan 8.240 nan 0.000 0.455 349 R N 1.133 121.656 120.500 0.038 0.000 2.103 349 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 349 R C 2.357 178.664 176.300 0.011 0.000 1.142 349 R CA 2.107 58.218 56.100 0.018 0.000 0.960 349 R CB -0.959 29.345 30.300 0.007 0.000 0.858 349 R HN 0.497 nan 8.270 nan 0.000 0.439 350 T N 0.414 114.976 114.554 0.014 0.000 2.708 350 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 350 T C 1.919 176.618 174.700 -0.001 0.000 1.037 350 T CA 1.798 63.898 62.100 -0.000 0.000 1.146 350 T CB -0.304 68.567 68.868 0.005 0.000 0.865 350 T HN 0.509 nan 8.240 nan 0.000 0.435 351 S N 1.914 117.639 115.700 0.042 0.000 2.399 351 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 351 S C 1.858 176.471 174.600 0.022 0.000 1.022 351 S CA 0.701 58.937 58.200 0.060 0.000 0.983 351 S CB -0.371 62.960 63.200 0.218 0.000 0.803 351 S HN 0.389 nan 8.310 nan 0.000 0.480 352 E N 1.870 122.083 120.200 0.022 0.000 2.023 352 E HA -0.152 4.197 4.350 -0.000 0.000 0.196 352 E C 2.246 178.810 176.600 -0.060 0.000 1.003 352 E CA 1.101 57.498 56.400 -0.006 0.000 0.809 352 E CB -0.450 29.251 29.700 0.002 0.000 0.755 352 E HN 0.581 nan 8.360 nan 0.000 0.449 353 R N 0.469 120.930 120.500 -0.066 0.000 2.091 353 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 353 R C 2.492 178.680 176.300 -0.187 0.000 1.136 353 R CA 1.110 57.150 56.100 -0.100 0.000 0.959 353 R CB -0.380 29.877 30.300 -0.073 0.000 0.856 353 R HN 0.092 nan 8.270 nan 0.000 0.437 354 L N 1.083 122.176 121.223 -0.216 0.000 2.127 354 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 354 L C 2.739 179.238 176.870 -0.618 0.000 1.089 354 L CA 2.404 56.993 54.840 -0.419 0.000 0.757 354 L CB -0.815 41.040 42.059 -0.340 0.000 0.899 354 L HN 0.172 nan 8.230 nan 0.000 0.434 355 R N -0.288 120.007 120.500 -0.341 0.000 2.075 355 R HA -0.159 4.181 4.340 -0.000 0.000 0.230 355 R C 1.977 178.149 176.300 -0.214 0.000 1.140 355 R CA 1.868 57.821 56.100 -0.245 0.000 0.928 355 R CB -1.899 28.348 30.300 -0.089 0.000 0.834 355 R HN 0.566 nan 8.270 nan 0.000 0.429 356 D N 0.882 121.182 120.400 -0.167 0.000 2.116 356 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 356 D C 2.062 178.233 176.300 -0.214 0.000 0.998 356 D CA 1.546 55.463 54.000 -0.139 0.000 0.836 356 D CB -0.431 40.307 40.800 -0.103 0.000 0.951 356 D HN 0.348 nan 8.370 nan 0.000 0.449 357 L N 0.329 121.359 121.223 -0.323 0.000 2.013 357 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 357 L C 2.484 178.860 176.870 -0.823 0.000 1.073 357 L CA 1.586 56.108 54.840 -0.529 0.000 0.753 357 L CB -0.261 41.468 42.059 -0.550 0.000 0.890 357 L HN 0.214 nan 8.230 nan 0.000 0.432 358 H N -1.550 117.067 119.070 -0.755 0.000 2.353 358 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 358 H C 2.452 177.627 175.328 -0.254 0.000 1.090 358 H CA 1.106 56.796 56.048 -0.597 0.000 1.327 358 H CB 0.075 29.647 29.762 -0.316 0.000 1.383 358 H HN 0.518 nan 8.280 nan 0.000 0.508 359 Q N 1.072 120.837 119.800 -0.057 0.000 2.084 359 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 359 Q C 2.433 178.435 176.000 0.003 0.000 0.978 359 Q CA 1.908 57.706 55.803 -0.009 0.000 0.844 359 Q CB -1.007 27.719 28.738 -0.020 0.000 0.898 359 Q HN 0.665 nan 8.270 nan 0.000 0.426 360 S N -1.266 114.401 115.700 -0.055 0.000 2.402 360 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 360 S C 1.720 176.410 174.600 0.150 0.000 1.021 360 S CA 0.959 59.166 58.200 0.011 0.000 0.974 360 S CB -0.531 62.650 63.200 -0.031 0.000 0.800 360 S HN 0.777 nan 8.310 nan 0.000 0.484 361 W N 2.725 124.045 121.300 0.034 0.000 2.468 361 W HA 0.252 4.912 4.660 -0.000 0.000 0.262 361 W C 1.395 177.917 176.519 0.005 0.000 1.241 361 W CA 0.296 57.650 57.345 0.015 0.000 1.232 361 W CB -1.029 28.432 29.460 0.002 0.000 1.124 361 W HN 0.485 nan 8.180 nan 0.000 0.597 362 K N 1.518 122.047 120.400 0.216 0.000 2.219 362 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 362 K C 0.227 176.881 176.600 0.091 0.000 1.104 362 K CA 0.308 56.671 56.287 0.127 0.000 0.925 362 K CB -0.406 32.151 32.500 0.095 0.000 1.261 362 K HN 0.154 nan 8.250 nan 0.000 0.445 363 T N 0.000 114.601 114.554 0.078 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.134 62.100 0.057 0.000 1.349 363 T CB 0.000 68.904 68.868 0.061 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658