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 2ih2_1_A DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTAYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VGEASKYPIH DATA SEQUENCE VFKAVKDLYK KAFSTWKGKY NLYGAFLEKA VRLLKPGGVL VFVVPATWLV DATA SEQUENCE LEDFALLREF LAREGKTSVY YLGEVFPQKK VSAVVIRFQK SGKGLSLWDT DATA SEQUENCE QESESGFTPI LWAEYPHWEG EIIRFETEET RKLEISGMPL GDLFHIRFAA DATA SEQUENCE RSPEFKKHPA VRKEPGPGLV PVLTGRNLKP GWVDYEKNHS GLWMPKERAK DATA SEQUENCE ELRDFYATPH LVVAHTKGTR VVAAWDERAY PWREEFHLLP KEGVRLDPSS DATA SEQUENCE LVQWLNSEAM QKHVRTLYRD FVPHLTLRML ERLPVRREYG FHT 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.047 176.094 -0.078 0.000 1.182 21 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 21 V CB 0.000 31.667 31.823 -0.261 0.000 1.184 22 E N 2.354 122.540 120.200 -0.022 0.000 2.359 22 E HA 0.828 5.170 4.350 -0.014 0.000 0.266 22 E C -1.133 175.560 176.600 0.156 0.000 0.920 22 E CA -0.770 55.661 56.400 0.051 0.000 0.788 22 E CB 2.575 32.305 29.700 0.051 0.000 1.279 22 E HN 0.456 nan 8.360 nan 0.000 0.438 23 T N 3.233 117.881 114.554 0.157 0.000 2.771 23 T HA 0.381 4.723 4.350 -0.014 0.000 0.281 23 T C -2.471 172.266 174.700 0.062 0.000 0.982 23 T CA -1.392 60.847 62.100 0.232 0.000 0.978 23 T CB 1.243 70.241 68.868 0.216 0.000 0.930 23 T HN 0.382 nan 8.240 nan 0.000 0.447 24 P HA 0.083 nan 4.420 nan 0.000 0.266 24 P C -1.627 175.656 177.300 -0.029 0.000 1.195 24 P CA -1.225 61.861 63.100 -0.023 0.000 0.768 24 P CB 0.274 31.935 31.700 -0.065 0.000 0.838 25 P HA -0.202 nan 4.420 nan 0.000 0.218 25 P C 1.048 178.351 177.300 0.006 0.000 1.148 25 P CA 1.589 64.667 63.100 -0.036 0.000 0.822 25 P CB 0.002 31.684 31.700 -0.030 0.000 0.784 26 E N 0.106 120.340 120.200 0.057 0.000 2.208 26 E HA -0.054 4.287 4.350 -0.014 0.000 0.193 26 E C 2.044 178.813 176.600 0.283 0.000 0.988 26 E CA 0.745 57.238 56.400 0.154 0.000 0.828 26 E CB -1.495 28.274 29.700 0.114 0.000 0.763 26 E HN 0.124 nan 8.360 nan 0.000 0.478 27 V N 1.752 121.763 119.914 0.162 0.000 2.307 27 V HA -0.212 3.900 4.120 -0.014 0.000 0.245 27 V C 2.701 178.855 176.094 0.099 0.000 1.045 27 V CA 1.431 63.753 62.300 0.036 0.000 1.024 27 V CB -0.467 31.277 31.823 -0.132 0.000 0.651 27 V HN 0.079 nan 8.190 nan 0.000 0.449 28 V N 0.440 120.353 119.914 -0.002 0.000 2.282 28 V HA -0.319 3.793 4.120 -0.014 0.000 0.249 28 V C 2.322 178.428 176.094 0.019 0.000 1.057 28 V CA 2.412 64.641 62.300 -0.118 0.000 1.032 28 V CB -0.791 30.780 31.823 -0.420 0.000 0.645 28 V HN 0.555 nan 8.190 nan 0.000 0.447 29 D N -0.654 119.772 120.400 0.043 0.000 2.123 29 D HA -0.181 4.450 4.640 -0.014 0.000 0.196 29 D C 1.866 178.243 176.300 0.128 0.000 0.992 29 D CA 1.339 55.381 54.000 0.070 0.000 0.833 29 D CB -0.382 40.460 40.800 0.070 0.000 0.954 29 D HN 0.458 nan 8.370 nan 0.000 0.455 30 F N 1.077 121.046 119.950 0.032 0.000 2.102 30 F HA -0.145 4.374 4.527 -0.015 0.000 0.298 30 F C 2.300 178.066 175.800 -0.056 0.000 1.105 30 F CA 1.298 59.292 58.000 -0.011 0.000 1.239 30 F CB -0.378 38.604 39.000 -0.029 0.000 0.991 30 F HN -0.140 nan 8.300 nan 0.000 0.474 31 M N -0.676 118.840 119.600 -0.138 0.000 2.117 31 M HA -0.195 4.277 4.480 -0.014 0.000 0.262 31 M C 2.052 178.316 176.300 -0.059 0.000 1.065 31 M CA 1.493 56.690 55.300 -0.172 0.000 1.114 31 M CB -0.632 32.056 32.600 0.147 0.000 1.361 31 M HN 0.026 nan 8.290 nan 0.000 0.408 32 V N 0.266 120.229 119.914 0.082 0.000 2.407 32 V HA -0.238 3.874 4.120 -0.014 0.000 0.248 32 V C 2.558 178.720 176.094 0.113 0.000 1.055 32 V CA 2.080 64.491 62.300 0.184 0.000 1.049 32 V CB -0.902 31.034 31.823 0.188 0.000 0.662 32 V HN 0.646 nan 8.190 nan 0.000 0.455 33 S N 0.016 115.700 115.700 -0.027 0.000 2.419 33 S HA -0.109 4.353 4.470 -0.014 0.000 0.233 33 S C 1.738 176.265 174.600 -0.123 0.000 1.016 33 S CA 1.439 59.603 58.200 -0.060 0.000 0.974 33 S CB -0.488 62.669 63.200 -0.072 0.000 0.786 33 S HN 0.580 nan 8.310 nan 0.000 0.492 34 L N 0.788 121.860 121.223 -0.250 0.000 2.567 34 L HA 0.412 4.744 4.340 -0.014 0.000 0.225 34 L C 1.227 178.039 176.870 -0.097 0.000 1.119 34 L CA 0.082 54.761 54.840 -0.269 0.000 0.871 34 L CB -0.366 41.380 42.059 -0.522 0.000 1.036 34 L HN 0.357 nan 8.230 nan 0.000 0.459 35 A N 1.260 124.088 122.820 0.014 0.000 2.310 35 A HA 0.578 4.890 4.320 -0.014 0.000 0.299 35 A C -0.142 177.509 177.584 0.112 0.000 1.147 35 A CA -0.287 51.800 52.037 0.084 0.000 0.818 35 A CB 0.475 19.589 19.000 0.190 0.000 1.096 35 A HN 0.334 nan 8.150 nan 0.000 0.495 36 E N 0.175 120.402 120.200 0.044 0.000 2.413 36 E HA 0.770 5.112 4.350 -0.014 0.000 0.277 36 E C -0.988 175.618 176.600 0.010 0.000 0.958 36 E CA -1.011 55.401 56.400 0.020 0.000 0.779 36 E CB 2.050 31.755 29.700 0.009 0.000 1.278 36 E HN 1.119 nan 8.360 nan 0.000 0.456 37 A N 1.703 124.572 122.820 0.083 0.000 2.574 37 A HA 0.662 4.974 4.320 -0.014 0.000 0.297 37 A C -2.769 174.956 177.584 0.235 0.000 1.062 37 A CA -1.284 50.818 52.037 0.108 0.000 0.686 37 A CB 1.226 20.233 19.000 0.011 0.000 1.285 37 A HN 0.575 nan 8.150 nan 0.000 0.403 38 P HA 0.270 nan 4.420 nan 0.000 0.272 38 P C -0.216 177.157 177.300 0.121 0.000 1.230 38 P CA -0.464 62.708 63.100 0.120 0.000 0.788 38 P CB 0.471 32.205 31.700 0.055 0.000 0.949 39 R N 0.611 121.106 120.500 -0.008 0.000 2.537 39 R HA 0.187 4.519 4.340 -0.014 0.000 0.281 39 R C 1.314 177.522 176.300 -0.153 0.000 0.988 39 R CA 1.506 57.492 56.100 -0.189 0.000 1.077 39 R CB -0.900 29.317 30.300 -0.138 0.000 0.932 39 R HN 0.858 nan 8.270 nan 0.000 0.409 40 G N 2.419 111.067 108.800 -0.254 0.000 2.168 40 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.263 40 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.263 40 G C 0.427 175.314 174.900 -0.022 0.000 0.977 40 G CA 0.109 45.138 45.100 -0.118 0.000 0.659 40 G HN 0.976 nan 8.290 nan 0.000 0.533 41 G N -0.573 108.265 108.800 0.064 0.000 2.594 41 G HA2 0.486 4.438 3.960 -0.014 0.000 0.243 41 G HA3 0.486 4.438 3.960 -0.014 0.000 0.243 41 G C 0.222 175.167 174.900 0.074 0.000 1.229 41 G CA -0.488 44.668 45.100 0.094 0.000 0.843 41 G HN 0.567 nan 8.290 nan 0.000 0.578 42 R N -0.287 120.238 120.500 0.042 0.000 2.221 42 R HA 0.409 4.741 4.340 -0.014 0.000 0.327 42 R C -0.836 175.585 176.300 0.203 0.000 1.033 42 R CA -0.430 55.725 56.100 0.093 0.000 0.887 42 R CB 1.617 31.879 30.300 -0.064 0.000 1.057 42 R HN 0.215 nan 8.270 nan 0.000 0.455 43 V N 5.321 125.302 119.914 0.112 0.000 2.444 43 V HA 0.334 4.446 4.120 -0.014 0.000 0.294 43 V C -0.890 175.255 176.094 0.085 0.000 1.022 43 V CA -0.853 61.416 62.300 -0.052 0.000 0.850 43 V CB 1.587 33.155 31.823 -0.426 0.000 0.992 43 V HN 0.482 nan 8.190 nan 0.000 0.426 44 L N 4.217 125.419 121.223 -0.035 0.000 2.362 44 L HA 0.654 4.986 4.340 -0.014 0.000 0.275 44 L C -0.336 176.463 176.870 -0.118 0.000 0.998 44 L CA -0.067 54.675 54.840 -0.164 0.000 0.820 44 L CB 1.861 43.519 42.059 -0.669 0.000 1.270 44 L HN 0.782 nan 8.230 nan 0.000 0.415 45 E N 6.409 126.556 120.200 -0.087 0.000 2.102 45 E HA 0.477 4.819 4.350 -0.014 0.000 0.263 45 E C -2.539 173.922 176.600 -0.232 0.000 0.894 45 E CA -2.212 54.116 56.400 -0.121 0.000 0.746 45 E CB 1.302 30.989 29.700 -0.023 0.000 1.129 45 E HN 0.429 nan 8.360 nan 0.000 0.416 46 P HA 0.104 nan 4.420 nan 0.000 0.274 46 P C -0.748 176.343 177.300 -0.348 0.000 1.231 46 P CA 0.160 62.907 63.100 -0.588 0.000 0.790 46 P CB 1.093 32.095 31.700 -1.163 0.000 0.951 47 A N 1.453 124.151 122.820 -0.203 0.000 2.687 47 A HA -0.244 4.068 4.320 -0.014 0.000 0.299 47 A C 1.418 178.898 177.584 -0.172 0.000 1.497 47 A CA 1.002 52.952 52.037 -0.146 0.000 0.751 47 A CB -2.392 16.447 19.000 -0.268 0.000 1.048 47 A HN 0.798 nan 8.150 nan 0.000 0.464 48 C N -2.727 116.486 119.300 -0.145 0.000 2.464 48 C HA 0.473 4.925 4.460 -0.014 0.000 0.278 48 C C 2.314 177.234 174.990 -0.117 0.000 1.375 48 C CA 0.733 59.675 59.018 -0.127 0.000 1.761 48 C CB -1.260 26.411 27.740 -0.115 0.000 1.944 48 C HN 2.658 nan 8.230 nan 0.000 0.509 49 A N 2.351 125.124 122.820 -0.079 0.000 5.236 49 A HA -0.405 3.906 4.320 -0.014 0.000 0.326 49 A C 1.369 178.946 177.584 -0.012 0.000 1.825 49 A CA 2.562 54.586 52.037 -0.021 0.000 0.710 49 A CB -2.480 16.543 19.000 0.038 0.000 1.383 49 A HN 1.401 nan 8.150 nan 0.000 0.386 50 H N 0.135 119.173 119.070 -0.053 0.000 2.547 50 H HA 0.453 5.000 4.556 -0.014 0.000 0.266 50 H C 1.273 176.566 175.328 -0.058 0.000 0.988 50 H CA 1.040 57.050 56.048 -0.062 0.000 1.147 50 H CB -0.431 29.297 29.762 -0.056 0.000 1.365 50 H HN 2.408 nan 8.280 nan 0.000 0.589 51 G N 1.462 110.015 108.800 -0.411 0.000 2.291 51 G HA2 -0.217 3.735 3.960 -0.014 0.000 0.271 51 G HA3 -0.217 3.735 3.960 -0.014 0.000 0.271 51 G C -1.245 173.512 174.900 -0.238 0.000 1.099 51 G CA 0.050 45.006 45.100 -0.239 0.000 0.919 51 G HN 0.486 nan 8.290 nan 0.000 0.496 52 P HA -0.082 nan 4.420 nan 0.000 0.218 52 P C 1.551 178.748 177.300 -0.171 0.000 1.149 52 P CA 0.893 63.816 63.100 -0.296 0.000 0.817 52 P CB -0.037 31.442 31.700 -0.368 0.000 0.785 53 F N -0.261 119.661 119.950 -0.045 0.000 2.206 53 F HA -0.022 4.497 4.527 -0.014 0.000 0.298 53 F C 2.634 178.513 175.800 0.131 0.000 1.090 53 F CA 0.861 58.887 58.000 0.042 0.000 1.323 53 F CB -1.193 37.817 39.000 0.016 0.000 1.028 53 F HN -0.276 nan 8.300 nan 0.000 0.492 54 L N -0.245 121.161 121.223 0.305 0.000 2.012 54 L HA -0.246 4.086 4.340 -0.014 0.000 0.210 54 L C 2.543 179.569 176.870 0.261 0.000 1.073 54 L CA 1.537 56.583 54.840 0.344 0.000 0.748 54 L CB -0.697 41.561 42.059 0.332 0.000 0.891 54 L HN 0.069 nan 8.230 nan 0.000 0.431 55 R N -0.054 120.593 120.500 0.245 0.000 2.073 55 R HA -0.136 4.196 4.340 -0.014 0.000 0.234 55 R C 2.454 178.797 176.300 0.071 0.000 1.134 55 R CA 1.407 57.633 56.100 0.210 0.000 0.952 55 R CB -0.545 29.859 30.300 0.174 0.000 0.850 55 R HN 0.369 nan 8.270 nan 0.000 0.433 56 A N 0.596 123.459 122.820 0.071 0.000 1.898 56 A HA -0.167 4.145 4.320 -0.014 0.000 0.216 56 A C 1.973 179.610 177.584 0.087 0.000 1.181 56 A CA 0.975 53.033 52.037 0.035 0.000 0.620 56 A CB -0.586 18.404 19.000 -0.017 0.000 0.819 56 A HN 0.340 nan 8.150 nan 0.000 0.442 57 F N 0.403 120.406 119.950 0.088 0.000 2.134 57 F HA -0.144 4.375 4.527 -0.013 0.000 0.299 57 F C 2.389 178.278 175.800 0.147 0.000 1.097 57 F CA 2.026 60.134 58.000 0.180 0.000 1.264 57 F CB -0.179 38.967 39.000 0.243 0.000 1.001 57 F HN 0.188 nan 8.300 nan 0.000 0.479 58 R N 0.110 120.686 120.500 0.127 0.000 2.081 58 R HA -0.219 4.112 4.340 -0.014 0.000 0.235 58 R C 2.230 178.437 176.300 -0.155 0.000 1.131 58 R CA 1.811 57.847 56.100 -0.107 0.000 0.960 58 R CB -0.411 29.426 30.300 -0.771 0.000 0.856 58 R HN 0.229 nan 8.270 nan 0.000 0.436 59 E N 0.096 120.203 120.200 -0.155 0.000 2.118 59 E HA -0.138 4.204 4.350 -0.014 0.000 0.195 59 E C 1.513 178.001 176.600 -0.186 0.000 0.992 59 E CA 1.773 58.087 56.400 -0.143 0.000 0.804 59 E CB -0.105 29.535 29.700 -0.100 0.000 0.741 59 E HN 0.461 nan 8.360 nan 0.000 0.458 60 A N -1.248 121.399 122.820 -0.288 0.000 1.975 60 A HA -0.009 4.303 4.320 -0.014 0.000 0.215 60 A C 1.307 178.503 177.584 -0.646 0.000 1.170 60 A CA 1.290 53.030 52.037 -0.494 0.000 0.656 60 A CB -0.328 18.281 19.000 -0.653 0.000 0.821 60 A HN 0.386 nan 8.150 nan 0.000 0.449 61 H N -1.981 116.902 119.070 -0.311 0.000 2.986 61 H HA 0.440 4.988 4.556 -0.014 0.000 0.267 61 H C 1.073 176.453 175.328 0.086 0.000 1.072 61 H CA 0.290 56.212 56.048 -0.211 0.000 1.202 61 H CB 0.774 30.175 29.762 -0.602 0.000 1.535 61 H HN 0.732 nan 8.280 nan 0.000 0.522 62 G N 0.390 109.273 108.800 0.139 0.000 2.660 62 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.247 62 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.247 62 G C 0.917 176.002 174.900 0.309 0.000 1.328 62 G CA 0.008 45.198 45.100 0.151 0.000 0.884 62 G HN 0.380 nan 8.290 nan 0.000 0.531 63 T N -2.479 112.181 114.554 0.175 0.000 3.040 63 T HA 0.577 4.919 4.350 -0.014 0.000 0.250 63 T C 1.513 176.342 174.700 0.214 0.000 1.058 63 T CA 1.407 63.633 62.100 0.210 0.000 0.988 63 T CB 0.514 69.400 68.868 0.029 0.000 0.993 63 T HN 2.116 nan 8.240 nan 0.000 0.519 64 A N 1.198 123.999 122.820 -0.032 0.000 3.074 64 A HA 0.597 4.909 4.320 -0.014 0.000 0.251 64 A C -0.876 176.328 177.584 -0.632 0.000 1.695 64 A CA -0.551 51.324 52.037 -0.270 0.000 1.343 64 A CB -1.097 17.719 19.000 -0.307 0.000 1.078 64 A HN 0.619 nan 8.150 nan 0.000 0.644 65 Y N -1.805 118.476 120.300 -0.032 0.000 2.625 65 Y HA 0.526 5.069 4.550 -0.013 0.000 0.338 65 Y C 0.168 175.901 175.900 -0.279 0.000 1.123 65 Y CA -1.111 56.831 58.100 -0.262 0.000 1.046 65 Y CB 1.511 39.605 38.460 -0.610 0.000 1.299 65 Y HN 0.338 nan 8.280 nan 0.000 0.464 66 R N 1.752 122.214 120.500 -0.063 0.000 2.204 66 R HA 0.470 4.801 4.340 -0.014 0.000 0.341 66 R C -1.883 174.429 176.300 0.021 0.000 1.035 66 R CA -0.288 55.839 56.100 0.045 0.000 0.887 66 R CB -0.009 30.342 30.300 0.085 0.000 1.114 66 R HN 0.497 nan 8.270 nan 0.000 0.473 67 F N 3.918 124.068 119.950 0.333 0.000 2.411 67 F HA 0.343 4.861 4.527 -0.014 0.000 0.350 67 F C 0.002 175.971 175.800 0.281 0.000 1.114 67 F CA -0.464 57.740 58.000 0.339 0.000 1.135 67 F CB 1.552 40.862 39.000 0.516 0.000 1.120 67 F HN 0.068 nan 8.300 nan 0.000 0.495 68 V N 2.190 122.341 119.914 0.396 0.000 2.709 68 V HA 0.820 4.932 4.120 -0.014 0.000 0.308 68 V C -0.016 176.152 176.094 0.123 0.000 1.062 68 V CA -0.904 61.560 62.300 0.272 0.000 0.901 68 V CB 1.838 33.894 31.823 0.387 0.000 1.003 68 V HN 0.890 nan 8.190 nan 0.000 0.425 69 G N 2.163 110.981 108.800 0.029 0.000 2.495 69 G HA2 0.681 4.633 3.960 -0.014 0.000 0.318 69 G HA3 0.681 4.633 3.960 -0.014 0.000 0.318 69 G C -1.480 173.315 174.900 -0.175 0.000 1.257 69 G CA -0.615 44.440 45.100 -0.075 0.000 0.962 69 G HN 0.562 nan 8.290 nan 0.000 0.483 70 V N 1.219 120.981 119.914 -0.254 0.000 2.487 70 V HA 0.677 4.788 4.120 -0.014 0.000 0.298 70 V C -0.601 175.385 176.094 -0.179 0.000 1.028 70 V CA -0.664 61.441 62.300 -0.326 0.000 0.860 70 V CB 1.585 33.092 31.823 -0.527 0.000 0.991 70 V HN 0.877 nan 8.190 nan 0.000 0.427 71 E N 3.174 123.297 120.200 -0.128 0.000 2.304 71 E HA 0.428 4.770 4.350 -0.014 0.000 0.277 71 E C -0.221 176.365 176.600 -0.023 0.000 0.898 71 E CA -0.511 55.853 56.400 -0.060 0.000 0.764 71 E CB 1.995 31.658 29.700 -0.062 0.000 1.216 71 E HN 0.511 nan 8.360 nan 0.000 0.419 72 I N 1.857 122.440 120.570 0.021 0.000 2.876 72 I HA 0.109 4.271 4.170 -0.014 0.000 0.264 72 I C -0.057 176.078 176.117 0.030 0.000 1.204 72 I CA 0.502 61.829 61.300 0.046 0.000 1.485 72 I CB 0.510 38.568 38.000 0.095 0.000 1.103 72 I HN 0.455 nan 8.210 nan 0.000 0.446 73 D N 1.029 121.437 120.400 0.014 0.000 2.373 73 D HA 0.177 4.809 4.640 -0.014 0.000 0.227 73 D C -1.679 174.622 176.300 0.001 0.000 1.091 73 D CA -2.682 51.323 54.000 0.009 0.000 0.840 73 D CB 1.488 42.289 40.800 0.002 0.000 1.060 73 D HN 0.012 nan 8.370 nan 0.000 0.502 74 P HA -0.142 nan 4.420 nan 0.000 0.219 74 P C 0.752 178.050 177.300 -0.004 0.000 1.146 74 P CA 0.967 64.067 63.100 -0.000 0.000 0.808 74 P CB 0.383 32.087 31.700 0.006 0.000 0.779 75 K N -0.421 119.977 120.400 -0.004 0.000 2.288 75 K HA 0.053 4.365 4.320 -0.014 0.000 0.201 75 K C 2.039 178.633 176.600 -0.010 0.000 1.048 75 K CA 1.201 57.484 56.287 -0.007 0.000 0.956 75 K CB -0.202 32.294 32.500 -0.007 0.000 0.746 75 K HN 0.097 nan 8.250 nan 0.000 0.461 76 A N 0.957 123.771 122.820 -0.009 0.000 2.063 76 A HA 0.069 4.380 4.320 -0.014 0.000 0.211 76 A C 0.752 178.334 177.584 -0.003 0.000 1.177 76 A CA -0.218 51.815 52.037 -0.006 0.000 0.759 76 A CB 0.091 19.085 19.000 -0.011 0.000 0.857 76 A HN 0.177 nan 8.150 nan 0.000 0.468 77 L N 1.407 122.622 121.223 -0.015 0.000 2.500 77 L HA 0.389 4.720 4.340 -0.014 0.000 0.272 77 L C -1.035 175.821 176.870 -0.024 0.000 1.149 77 L CA 0.452 55.276 54.840 -0.026 0.000 0.897 77 L CB 0.190 42.228 42.059 -0.034 0.000 1.178 77 L HN 0.194 nan 8.230 nan 0.000 0.473 78 D N 4.807 125.193 120.400 -0.024 0.000 2.668 78 D HA 0.265 4.897 4.640 -0.014 0.000 0.247 78 D C -1.242 175.022 176.300 -0.062 0.000 1.268 78 D CA -0.192 53.790 54.000 -0.030 0.000 0.842 78 D CB 0.121 40.919 40.800 -0.003 0.000 1.399 78 D HN 0.441 nan 8.370 nan 0.000 0.530 79 L N 1.800 122.950 121.223 -0.123 0.000 2.344 79 L HA 0.652 4.984 4.340 -0.014 0.000 0.272 79 L C -1.709 174.962 176.870 -0.331 0.000 1.035 79 L CA -1.851 52.847 54.840 -0.236 0.000 0.807 79 L CB 1.177 43.091 42.059 -0.243 0.000 1.237 79 L HN 0.143 nan 8.230 nan 0.000 0.442 80 P HA 0.122 nan 4.420 nan 0.000 0.272 80 P C -2.089 174.832 177.300 -0.631 0.000 1.230 80 P CA -1.122 61.575 63.100 -0.673 0.000 0.788 80 P CB -0.047 30.953 31.700 -1.167 0.000 0.949 81 P HA -0.131 nan 4.420 nan 0.000 0.225 81 P C 1.005 178.286 177.300 -0.032 0.000 1.148 81 P CA 1.353 64.371 63.100 -0.137 0.000 0.779 81 P CB -0.307 31.379 31.700 -0.024 0.000 0.780 82 W N -0.333 121.002 121.300 0.059 0.000 2.937 82 W HA 0.478 5.130 4.660 -0.014 0.000 0.245 82 W C -0.045 176.567 176.519 0.156 0.000 1.306 82 W CA -0.247 57.157 57.345 0.098 0.000 1.470 82 W CB -0.574 28.932 29.460 0.077 0.000 1.132 82 W HN -0.120 nan 8.180 nan 0.000 0.675 83 A N 1.573 124.403 122.820 0.016 0.000 2.340 83 A HA 0.391 4.703 4.320 -0.014 0.000 0.331 83 A C -0.637 176.997 177.584 0.083 0.000 1.140 83 A CA -0.672 51.451 52.037 0.142 0.000 0.801 83 A CB 1.313 20.239 19.000 -0.123 0.000 1.234 83 A HN 0.215 nan 8.150 nan 0.000 0.469 84 E N 1.395 121.695 120.200 0.167 0.000 2.229 84 E HA 0.446 4.788 4.350 -0.014 0.000 0.283 84 E C 0.099 176.740 176.600 0.067 0.000 1.030 84 E CA -0.291 56.179 56.400 0.117 0.000 0.836 84 E CB 0.899 30.699 29.700 0.167 0.000 1.068 84 E HN 0.736 nan 8.360 nan 0.000 0.401 85 G N 4.815 113.626 108.800 0.018 0.000 2.335 85 G HA2 0.511 4.463 3.960 -0.014 0.000 0.316 85 G HA3 0.511 4.463 3.960 -0.014 0.000 0.316 85 G C -0.616 174.273 174.900 -0.018 0.000 1.129 85 G CA -0.541 44.545 45.100 -0.022 0.000 0.899 85 G HN 0.523 nan 8.290 nan 0.000 0.448 86 I N 2.007 122.535 120.570 -0.070 0.000 2.406 86 I HA 0.261 4.423 4.170 -0.014 0.000 0.290 86 I C -0.176 175.873 176.117 -0.114 0.000 0.999 86 I CA -0.615 60.636 61.300 -0.082 0.000 1.124 86 I CB 2.233 40.140 38.000 -0.155 0.000 1.289 86 I HN 0.160 nan 8.210 nan 0.000 0.441 87 L N 6.865 128.059 121.223 -0.047 0.000 2.295 87 L HA 0.693 5.025 4.340 -0.014 0.000 0.288 87 L C 0.111 176.971 176.870 -0.018 0.000 1.079 87 L CA 0.034 54.855 54.840 -0.030 0.000 0.830 87 L CB 0.404 42.464 42.059 0.002 0.000 1.200 87 L HN 0.772 nan 8.230 nan 0.000 0.438 88 A N 2.471 125.266 122.820 -0.041 0.000 2.608 88 A HA 0.376 4.688 4.320 -0.014 0.000 0.292 88 A C -1.529 176.089 177.584 0.056 0.000 1.066 88 A CA -0.726 51.316 52.037 0.009 0.000 0.676 88 A CB 1.452 20.424 19.000 -0.048 0.000 1.277 88 A HN 0.483 nan 8.150 nan 0.000 0.413 89 D N 0.895 121.375 120.400 0.134 0.000 2.338 89 D HA 0.186 4.818 4.640 -0.014 0.000 0.255 89 D C 0.803 177.229 176.300 0.211 0.000 1.237 89 D CA -0.249 53.870 54.000 0.198 0.000 0.883 89 D CB 0.156 41.102 40.800 0.243 0.000 1.087 89 D HN 0.410 nan 8.370 nan 0.000 0.485 90 F N 4.391 124.352 119.950 0.019 0.000 2.154 90 F HA -0.177 4.340 4.527 -0.015 0.000 0.301 90 F C 1.638 177.441 175.800 0.005 0.000 1.087 90 F CA 1.323 59.303 58.000 -0.034 0.000 1.274 90 F CB -0.020 38.865 39.000 -0.192 0.000 1.009 90 F HN 0.460 nan 8.300 nan 0.000 0.485 91 L N -0.310 120.836 121.223 -0.128 0.000 2.275 91 L HA -0.143 4.189 4.340 -0.014 0.000 0.215 91 L C 1.546 178.452 176.870 0.061 0.000 1.119 91 L CA 0.805 55.588 54.840 -0.096 0.000 0.790 91 L CB -0.412 41.555 42.059 -0.153 0.000 0.919 91 L HN 0.240 nan 8.230 nan 0.000 0.443 92 L N -2.487 118.802 121.223 0.110 0.000 2.906 92 L HA 0.135 4.466 4.340 -0.014 0.000 0.255 92 L C 0.060 176.997 176.870 0.111 0.000 1.166 92 L CA -0.574 54.322 54.840 0.093 0.000 0.977 92 L CB 0.168 42.316 42.059 0.149 0.000 1.313 92 L HN 0.196 nan 8.230 nan 0.000 0.549 93 W N 2.751 123.988 121.300 -0.104 0.000 2.266 93 W HA 0.211 4.862 4.660 -0.015 0.000 0.317 93 W C 0.122 176.597 176.519 -0.073 0.000 1.310 93 W CA -0.080 57.226 57.345 -0.065 0.000 1.207 93 W CB 0.723 30.155 29.460 -0.046 0.000 1.199 93 W HN -0.092 nan 8.180 nan 0.000 0.544 94 E N 7.911 127.868 120.200 -0.405 0.000 2.489 94 E HA 0.218 4.560 4.350 -0.014 0.000 0.232 94 E C -2.052 174.165 176.600 -0.637 0.000 0.990 94 E CA -1.622 54.496 56.400 -0.471 0.000 0.768 94 E CB 0.506 30.075 29.700 -0.218 0.000 1.270 94 E HN 0.371 nan 8.360 nan 0.000 0.423 95 P HA 0.158 nan 4.420 nan 0.000 0.274 95 P C 0.981 178.085 177.300 -0.327 0.000 1.246 95 P CA -0.323 62.361 63.100 -0.693 0.000 0.795 95 P CB 1.091 32.276 31.700 -0.859 0.000 1.006 96 G N -0.061 108.629 108.800 -0.184 0.000 2.448 96 G HA2 -0.095 3.857 3.960 -0.014 0.000 0.218 96 G HA3 -0.095 3.857 3.960 -0.014 0.000 0.218 96 G C 0.453 175.264 174.900 -0.148 0.000 1.135 96 G CA 0.429 45.450 45.100 -0.131 0.000 0.784 96 G HN 0.680 nan 8.290 nan 0.000 0.543 97 E N -0.594 119.485 120.200 -0.201 0.000 2.314 97 E HA 0.594 4.936 4.350 -0.014 0.000 0.272 97 E C -0.259 176.118 176.600 -0.372 0.000 0.884 97 E CA -0.910 55.344 56.400 -0.243 0.000 0.753 97 E CB 1.953 31.509 29.700 -0.239 0.000 1.213 97 E HN 0.120 nan 8.360 nan 0.000 0.432 98 A N 2.647 125.313 122.820 -0.256 0.000 2.310 98 A HA 0.497 4.809 4.320 -0.014 0.000 0.260 98 A C -0.880 176.490 177.584 -0.358 0.000 1.112 98 A CA 0.058 51.999 52.037 -0.160 0.000 0.804 98 A CB 0.176 19.159 19.000 -0.028 0.000 1.081 98 A HN 0.489 nan 8.150 nan 0.000 0.499 99 F N -1.230 118.741 119.950 0.037 0.000 2.561 99 F HA 0.327 4.847 4.527 -0.013 0.000 0.321 99 F C 1.002 176.814 175.800 0.020 0.000 1.065 99 F CA -0.541 57.485 58.000 0.045 0.000 0.934 99 F CB 2.042 41.095 39.000 0.088 0.000 1.215 99 F HN 0.675 nan 8.300 nan 0.000 0.471 100 D N 0.839 121.339 120.400 0.166 0.000 2.213 100 D HA 0.041 4.673 4.640 -0.014 0.000 0.205 100 D C -0.196 176.133 176.300 0.049 0.000 0.961 100 D CA 1.215 55.262 54.000 0.078 0.000 0.853 100 D CB 0.713 41.539 40.800 0.044 0.000 0.967 100 D HN 0.159 nan 8.370 nan 0.000 0.496 101 L N 0.720 121.968 121.223 0.040 0.000 2.464 101 L HA 0.424 4.756 4.340 -0.014 0.000 0.266 101 L C -1.813 175.021 176.870 -0.061 0.000 0.965 101 L CA -0.481 54.316 54.840 -0.072 0.000 0.833 101 L CB 2.330 44.227 42.059 -0.271 0.000 1.296 101 L HN -0.224 nan 8.230 nan 0.000 0.405 102 I N 6.379 126.905 120.570 -0.074 0.000 2.466 102 I HA 0.587 4.748 4.170 -0.014 0.000 0.289 102 I C -0.946 175.120 176.117 -0.085 0.000 1.026 102 I CA -0.694 60.554 61.300 -0.087 0.000 1.078 102 I CB 1.846 39.806 38.000 -0.067 0.000 1.249 102 I HN 0.665 nan 8.210 nan 0.000 0.429 103 L N 3.965 125.155 121.223 -0.055 0.000 2.424 103 L HA 1.125 5.457 4.340 -0.014 0.000 0.258 103 L C -0.471 176.212 176.870 -0.310 0.000 0.995 103 L CA -0.288 54.506 54.840 -0.077 0.000 0.821 103 L CB 2.406 44.405 42.059 -0.101 0.000 1.383 103 L HN 0.726 nan 8.230 nan 0.000 0.410 104 G N 1.377 109.760 108.800 -0.695 0.000 2.345 104 G HA2 0.132 4.084 3.960 -0.014 0.000 0.285 104 G HA3 0.132 4.084 3.960 -0.014 0.000 0.285 104 G C -2.272 171.959 174.900 -1.115 0.000 1.297 104 G CA -0.529 43.736 45.100 -1.392 0.000 0.875 104 G HN 0.872 nan 8.290 nan 0.000 0.506 105 N N 1.629 119.854 118.700 -0.791 0.000 2.573 105 N HA 0.566 5.297 4.740 -0.014 0.000 0.262 105 N C -2.482 172.636 175.510 -0.653 0.000 1.029 105 N CA -1.509 51.235 53.050 -0.510 0.000 0.882 105 N CB 2.253 40.682 38.487 -0.097 0.000 1.204 105 N HN 0.432 nan 8.380 nan 0.000 0.519 106 P HA 0.364 nan 4.420 nan 0.000 0.276 106 P C -2.796 174.044 177.300 -0.768 0.000 1.244 106 P CA -1.161 61.340 63.100 -0.998 0.000 0.801 106 P CB 0.121 31.220 31.700 -1.002 0.000 1.006 107 P HA 0.070 nan 4.420 nan 0.000 0.268 107 P C -0.974 176.197 177.300 -0.215 0.000 1.205 107 P CA 0.509 63.276 63.100 -0.555 0.000 0.771 107 P CB 0.051 31.491 31.700 -0.432 0.000 0.858 108 Y N 0.806 120.964 120.300 -0.237 0.000 2.387 108 Y HA 0.740 5.282 4.550 -0.014 0.000 0.336 108 Y C 1.171 177.043 175.900 -0.047 0.000 1.067 108 Y CA -1.167 56.878 58.100 -0.091 0.000 1.114 108 Y CB 1.623 40.012 38.460 -0.119 0.000 1.208 108 Y HN 0.773 nan 8.280 nan 0.000 0.458 109 G N 1.612 110.520 108.800 0.180 0.000 2.352 109 G HA2 0.248 4.200 3.960 -0.014 0.000 0.303 109 G HA3 0.248 4.200 3.960 -0.014 0.000 0.303 109 G C -1.802 173.140 174.900 0.069 0.000 1.593 109 G CA -1.183 43.986 45.100 0.114 0.000 0.963 109 G HN 0.521 nan 8.290 nan 0.000 0.685 110 I N 0.787 121.405 120.570 0.080 0.000 2.441 110 I HA 0.282 4.444 4.170 -0.014 0.000 0.287 110 I C 0.645 176.800 176.117 0.063 0.000 1.049 110 I CA -0.793 60.508 61.300 0.003 0.000 1.381 110 I CB 1.580 39.528 38.000 -0.086 0.000 1.409 110 I HN 0.217 nan 8.210 nan 0.000 0.523 111 V N 6.326 126.300 119.914 0.100 0.000 2.427 111 V HA 0.641 4.752 4.120 -0.014 0.000 0.268 111 V C 0.668 176.842 176.094 0.133 0.000 1.046 111 V CA 0.152 62.571 62.300 0.199 0.000 0.970 111 V CB 0.132 32.180 31.823 0.375 0.000 1.001 111 V HN 1.038 nan 8.190 nan 0.000 0.476 112 G N 3.597 112.532 108.800 0.224 0.000 2.430 112 G HA2 0.373 4.325 3.960 -0.014 0.000 0.300 112 G HA3 0.373 4.325 3.960 -0.014 0.000 0.300 112 G C -0.971 174.166 174.900 0.396 0.000 1.330 112 G CA -0.775 44.484 45.100 0.265 0.000 0.813 112 G HN 0.617 nan 8.290 nan 0.000 0.487 113 E N 0.001 120.411 120.200 0.351 0.000 2.502 113 E HA 0.311 4.653 4.350 -0.014 0.000 0.261 113 E C 1.559 178.250 176.600 0.152 0.000 0.974 113 E CA 0.484 57.004 56.400 0.200 0.000 0.936 113 E CB 1.006 30.799 29.700 0.155 0.000 0.926 113 E HN 0.714 nan 8.360 nan 0.000 0.459 114 A N 3.499 126.273 122.820 -0.076 0.000 2.070 114 A HA -0.179 4.133 4.320 -0.014 0.000 0.220 114 A C 2.087 179.636 177.584 -0.058 0.000 1.159 114 A CA 1.616 53.502 52.037 -0.251 0.000 0.656 114 A CB -0.587 17.987 19.000 -0.711 0.000 0.800 114 A HN 0.733 nan 8.150 nan 0.000 0.453 115 S N -1.248 114.422 115.700 -0.050 0.000 2.469 115 S HA -0.087 4.374 4.470 -0.014 0.000 0.238 115 S C 1.545 176.095 174.600 -0.084 0.000 0.998 115 S CA 1.679 59.851 58.200 -0.047 0.000 0.957 115 S CB -0.009 63.171 63.200 -0.034 0.000 0.764 115 S HN 0.459 nan 8.310 nan 0.000 0.514 116 K N -0.775 119.537 120.400 -0.146 0.000 2.548 116 K HA 0.402 4.713 4.320 -0.014 0.000 0.209 116 K C -0.854 175.392 176.600 -0.591 0.000 1.420 116 K CA -0.029 56.003 56.287 -0.424 0.000 0.985 116 K CB 0.601 32.714 32.500 -0.644 0.000 1.249 116 K HN 0.484 nan 8.250 nan 0.000 0.557 117 Y N 0.024 120.409 120.300 0.141 0.000 2.536 117 Y HA 0.344 4.862 4.550 -0.054 0.000 0.347 117 Y C -1.882 174.153 175.900 0.226 0.000 1.000 117 Y CA -2.260 55.934 58.100 0.156 0.000 1.051 117 Y CB 2.133 40.683 38.460 0.150 0.000 1.259 117 Y HN -0.141 nan 8.280 nan 0.000 0.468 118 P HA 0.049 nan 4.420 nan 0.000 0.239 118 P C -0.120 176.928 177.300 -0.420 0.000 1.188 118 P CA 1.043 64.160 63.100 0.029 0.000 0.794 118 P CB 1.123 32.841 31.700 0.029 0.000 0.937 119 I N 1.493 121.946 120.570 -0.196 0.000 2.330 119 I HA 0.246 4.408 4.170 -0.014 0.000 0.289 119 I C 0.003 176.072 176.117 -0.080 0.000 1.001 119 I CA -1.107 60.064 61.300 -0.214 0.000 1.193 119 I CB 0.052 38.070 38.000 0.031 0.000 1.345 119 I HN 0.004 nan 8.210 nan 0.000 0.461 120 H N 5.290 124.410 119.070 0.083 0.000 2.638 120 H HA 0.660 5.205 4.556 -0.017 0.000 0.317 120 H C -0.224 175.096 175.328 -0.014 0.000 1.006 120 H CA -0.873 55.200 56.048 0.041 0.000 1.222 120 H CB 1.965 31.735 29.762 0.013 0.000 1.419 120 H HN 0.461 nan 8.280 nan 0.000 0.489 121 V N -0.087 119.879 119.914 0.086 0.000 3.078 121 V HA 0.505 4.617 4.120 -0.014 0.000 0.311 121 V C -0.303 175.765 176.094 -0.044 0.000 1.138 121 V CA -1.374 60.900 62.300 -0.043 0.000 1.007 121 V CB 1.345 33.174 31.823 0.010 0.000 1.045 121 V HN 0.540 nan 8.190 nan 0.000 0.432 122 F N 1.244 121.201 119.950 0.011 0.000 2.629 122 F HA 0.159 4.678 4.527 -0.014 0.000 0.369 122 F C 1.984 177.759 175.800 -0.042 0.000 1.125 122 F CA 0.780 58.772 58.000 -0.013 0.000 1.330 122 F CB 0.581 39.563 39.000 -0.031 0.000 1.071 122 F HN 0.845 nan 8.300 nan 0.000 0.595 123 K N 2.592 123.107 120.400 0.190 0.000 2.089 123 K HA -0.282 4.030 4.320 -0.014 0.000 0.210 123 K C 2.050 178.650 176.600 -0.000 0.000 1.048 123 K CA 1.581 57.908 56.287 0.067 0.000 0.926 123 K CB -0.275 32.255 32.500 0.050 0.000 0.714 123 K HN 0.786 nan 8.250 nan 0.000 0.448 124 A N 0.487 123.313 122.820 0.011 0.000 1.940 124 A HA -0.134 4.178 4.320 -0.014 0.000 0.219 124 A C 2.224 179.741 177.584 -0.111 0.000 1.176 124 A CA 1.851 53.852 52.037 -0.060 0.000 0.631 124 A CB -0.579 18.371 19.000 -0.083 0.000 0.814 124 A HN 0.202 nan 8.150 nan 0.000 0.446 125 V N -0.057 119.800 119.914 -0.095 0.000 2.307 125 V HA -0.229 3.883 4.120 -0.014 0.000 0.245 125 V C 2.490 178.238 176.094 -0.576 0.000 1.045 125 V CA 2.224 64.342 62.300 -0.302 0.000 1.024 125 V CB -0.622 31.060 31.823 -0.235 0.000 0.651 125 V HN 0.634 nan 8.190 nan 0.000 0.449 126 K N -0.072 120.115 120.400 -0.356 0.000 2.063 126 K HA -0.247 4.065 4.320 -0.014 0.000 0.208 126 K C 1.859 178.251 176.600 -0.345 0.000 1.048 126 K CA 1.913 58.015 56.287 -0.308 0.000 0.928 126 K CB -0.232 32.221 32.500 -0.078 0.000 0.713 126 K HN 0.452 nan 8.250 nan 0.000 0.442 127 D N 0.876 121.123 120.400 -0.256 0.000 2.123 127 D HA -0.172 4.460 4.640 -0.014 0.000 0.196 127 D C 1.939 178.087 176.300 -0.254 0.000 0.992 127 D CA 0.960 54.819 54.000 -0.235 0.000 0.833 127 D CB -0.147 40.557 40.800 -0.159 0.000 0.954 127 D HN 0.238 nan 8.370 nan 0.000 0.455 128 L N -0.086 120.983 121.223 -0.256 0.000 2.083 128 L HA -0.204 4.128 4.340 -0.014 0.000 0.209 128 L C 2.442 179.213 176.870 -0.166 0.000 1.083 128 L CA 0.857 55.571 54.840 -0.209 0.000 0.752 128 L CB -0.384 41.565 42.059 -0.183 0.000 0.899 128 L HN 0.067 nan 8.230 nan 0.000 0.433 129 Y N 0.552 120.687 120.300 -0.274 0.000 2.163 129 Y HA -0.200 4.340 4.550 -0.016 0.000 0.288 129 Y C 2.560 178.169 175.900 -0.485 0.000 1.136 129 Y CA 0.683 58.618 58.100 -0.275 0.000 1.147 129 Y CB -0.791 37.555 38.460 -0.191 0.000 0.987 129 Y HN 0.109 nan 8.280 nan 0.000 0.509 130 K N 0.298 120.348 120.400 -0.584 0.000 2.063 130 K HA -0.224 4.088 4.320 -0.014 0.000 0.208 130 K C 2.185 178.594 176.600 -0.317 0.000 1.048 130 K CA 1.677 57.578 56.287 -0.644 0.000 0.928 130 K CB -0.178 31.949 32.500 -0.622 0.000 0.713 130 K HN 0.183 nan 8.250 nan 0.000 0.442 131 K N 0.781 121.011 120.400 -0.282 0.000 2.097 131 K HA -0.108 4.204 4.320 -0.014 0.000 0.206 131 K C 2.024 178.458 176.600 -0.276 0.000 1.049 131 K CA 1.217 57.368 56.287 -0.227 0.000 0.933 131 K CB -0.046 32.337 32.500 -0.195 0.000 0.717 131 K HN 0.130 nan 8.250 nan 0.000 0.442 132 A N 0.299 122.855 122.820 -0.439 0.000 2.014 132 A HA 0.035 4.347 4.320 -0.014 0.000 0.218 132 A C 0.133 177.253 177.584 -0.773 0.000 1.163 132 A CA 0.630 52.235 52.037 -0.721 0.000 0.652 132 A CB -0.068 18.248 19.000 -1.140 0.000 0.808 132 A HN 0.214 nan 8.150 nan 0.000 0.449 133 F N 0.011 119.930 119.950 -0.052 0.000 2.403 133 F HA 0.310 4.829 4.527 -0.014 0.000 0.355 133 F C 1.508 177.254 175.800 -0.089 0.000 1.119 133 F CA -0.816 57.154 58.000 -0.050 0.000 1.007 133 F CB 1.333 40.394 39.000 0.100 0.000 1.194 133 F HN 0.123 nan 8.300 nan 0.000 0.443 134 S N -0.268 115.443 115.700 0.019 0.000 2.469 134 S HA -0.167 4.295 4.470 -0.014 0.000 0.238 134 S C 1.656 176.201 174.600 -0.091 0.000 0.998 134 S CA 1.411 59.586 58.200 -0.042 0.000 0.957 134 S CB -0.776 62.403 63.200 -0.035 0.000 0.764 134 S HN 0.703 nan 8.310 nan 0.000 0.514 135 T N -3.580 110.872 114.554 -0.169 0.000 3.107 135 T HA 0.100 4.442 4.350 -0.014 0.000 0.249 135 T C 0.382 174.724 174.700 -0.596 0.000 1.096 135 T CA -0.611 61.327 62.100 -0.271 0.000 1.012 135 T CB -0.496 68.219 68.868 -0.254 0.000 0.977 135 T HN 0.524 nan 8.240 nan 0.000 0.527 136 W N 3.108 123.981 121.300 -0.713 0.000 2.322 136 W HA 0.407 5.062 4.660 -0.009 0.000 0.328 136 W C -0.179 175.923 176.519 -0.695 0.000 1.395 136 W CA -0.005 56.718 57.345 -1.038 0.000 1.267 136 W CB 0.194 29.425 29.460 -0.382 0.000 1.259 136 W HN 0.206 nan 8.180 nan 0.000 0.560 137 K N 4.765 124.688 120.400 -0.795 0.000 2.523 137 K HA 0.462 4.774 4.320 -0.014 0.000 0.257 137 K C 0.485 176.947 176.600 -0.229 0.000 0.932 137 K CA 0.187 56.293 56.287 -0.303 0.000 0.812 137 K CB 1.125 33.464 32.500 -0.269 0.000 1.326 137 K HN 0.706 nan 8.250 nan 0.000 0.433 138 G N 3.239 111.994 108.800 -0.076 0.000 2.596 138 G HA2 -0.371 3.581 3.960 -0.014 0.000 0.295 138 G HA3 -0.371 3.581 3.960 -0.014 0.000 0.295 138 G C 0.453 175.337 174.900 -0.027 0.000 1.240 138 G CA 0.536 45.602 45.100 -0.056 0.000 0.985 138 G HN 0.714 nan 8.290 nan 0.000 0.555 139 K N -1.013 119.333 120.400 -0.090 0.000 2.217 139 K HA 0.163 4.474 4.320 -0.014 0.000 0.202 139 K C 1.270 177.746 176.600 -0.207 0.000 1.051 139 K CA 0.868 57.092 56.287 -0.106 0.000 0.952 139 K CB -0.014 32.367 32.500 -0.198 0.000 0.736 139 K HN 0.575 nan 8.250 nan 0.000 0.453 140 Y N 0.362 120.301 120.300 -0.602 0.000 2.918 140 Y HA -0.398 4.141 4.550 -0.019 0.000 0.464 140 Y C -0.166 175.325 175.900 -0.681 0.000 1.212 140 Y CA 0.638 58.168 58.100 -0.951 0.000 2.442 140 Y CB -0.495 36.923 38.460 -1.738 0.000 1.248 140 Y HN 0.296 nan 8.280 nan 0.000 0.636 141 N N -0.129 117.918 118.700 -1.088 0.000 2.555 141 N HA 0.220 4.952 4.740 -0.014 0.000 0.265 141 N C 0.222 175.391 175.510 -0.568 0.000 1.135 141 N CA 0.071 52.742 53.050 -0.632 0.000 0.925 141 N CB 0.956 39.118 38.487 -0.542 0.000 1.662 141 N HN 0.678 nan 8.380 nan 0.000 0.489 142 L N 1.902 123.024 121.223 -0.168 0.000 2.089 142 L HA -0.259 4.073 4.340 -0.014 0.000 0.213 142 L C 2.230 179.122 176.870 0.037 0.000 1.079 142 L CA 1.853 56.704 54.840 0.019 0.000 0.758 142 L CB -0.597 41.526 42.059 0.107 0.000 0.891 142 L HN 0.698 nan 8.230 nan 0.000 0.433 143 Y N -0.655 119.583 120.300 -0.103 0.000 2.293 143 Y HA 0.019 4.558 4.550 -0.018 0.000 0.291 143 Y C 2.230 178.054 175.900 -0.127 0.000 1.137 143 Y CA 0.801 58.836 58.100 -0.109 0.000 1.202 143 Y CB -1.342 36.999 38.460 -0.198 0.000 0.990 143 Y HN -0.040 nan 8.280 nan 0.000 0.537 144 G N 0.745 109.138 108.800 -0.678 0.000 2.402 144 G HA2 -0.189 3.762 3.960 -0.014 0.000 0.216 144 G HA3 -0.189 3.762 3.960 -0.014 0.000 0.216 144 G C 1.858 176.622 174.900 -0.226 0.000 1.162 144 G CA 1.227 46.002 45.100 -0.541 0.000 0.777 144 G HN 0.667 nan 8.290 nan 0.000 0.539 145 A N 0.365 123.028 122.820 -0.260 0.000 1.902 145 A HA 0.095 4.407 4.320 -0.014 0.000 0.217 145 A C 2.172 179.472 177.584 -0.474 0.000 1.181 145 A CA 1.367 53.070 52.037 -0.556 0.000 0.623 145 A CB -0.580 18.129 19.000 -0.486 0.000 0.818 145 A HN 0.275 nan 8.150 nan 0.000 0.443 146 F N -0.147 119.703 119.950 -0.166 0.000 2.171 146 F HA -0.122 4.396 4.527 -0.015 0.000 0.300 146 F C 2.123 178.090 175.800 0.279 0.000 1.090 146 F CA 1.436 59.538 58.000 0.171 0.000 1.293 146 F CB -0.376 38.725 39.000 0.168 0.000 1.013 146 F HN 0.108 nan 8.300 nan 0.000 0.486 147 L N -0.424 120.975 121.223 0.293 0.000 2.017 147 L HA -0.221 4.111 4.340 -0.014 0.000 0.208 147 L C 2.514 179.347 176.870 -0.063 0.000 1.073 147 L CA 1.676 56.555 54.840 0.064 0.000 0.745 147 L CB -0.613 41.405 42.059 -0.068 0.000 0.894 147 L HN 0.149 nan 8.230 nan 0.000 0.432 148 E N 0.368 120.480 120.200 -0.147 0.000 2.051 148 E HA -0.313 4.028 4.350 -0.014 0.000 0.192 148 E C 2.162 178.735 176.600 -0.045 0.000 0.991 148 E CA 1.500 57.764 56.400 -0.226 0.000 0.799 148 E CB 0.103 29.547 29.700 -0.427 0.000 0.748 148 E HN 0.124 nan 8.360 nan 0.000 0.449 149 K N 0.792 121.155 120.400 -0.062 0.000 2.063 149 K HA -0.142 4.169 4.320 -0.014 0.000 0.208 149 K C 1.788 178.439 176.600 0.086 0.000 1.048 149 K CA 1.684 57.998 56.287 0.045 0.000 0.928 149 K CB -0.604 31.806 32.500 -0.151 0.000 0.713 149 K HN 0.203 nan 8.250 nan 0.000 0.442 150 A N 0.036 122.972 122.820 0.193 0.000 1.877 150 A HA -0.113 4.199 4.320 -0.014 0.000 0.216 150 A C 2.364 179.994 177.584 0.077 0.000 1.186 150 A CA 1.907 54.059 52.037 0.191 0.000 0.620 150 A CB -0.877 18.098 19.000 -0.043 0.000 0.822 150 A HN 0.131 nan 8.150 nan 0.000 0.443 151 V N 0.225 120.149 119.914 0.017 0.000 2.332 151 V HA -0.301 3.811 4.120 -0.014 0.000 0.248 151 V C 2.616 178.801 176.094 0.153 0.000 1.055 151 V CA 2.315 64.638 62.300 0.037 0.000 1.038 151 V CB -0.855 30.940 31.823 -0.047 0.000 0.651 151 V HN 0.533 nan 8.190 nan 0.000 0.450 152 R N -0.448 120.166 120.500 0.190 0.000 2.159 152 R HA -0.074 4.258 4.340 -0.014 0.000 0.237 152 R C 2.009 178.377 176.300 0.114 0.000 1.131 152 R CA 1.156 57.353 56.100 0.163 0.000 0.982 152 R CB -0.294 30.092 30.300 0.143 0.000 0.868 152 R HN 0.444 nan 8.270 nan 0.000 0.453 153 L N 0.754 122.055 121.223 0.130 0.000 2.591 153 L HA 0.125 4.457 4.340 -0.014 0.000 0.228 153 L C 0.535 177.546 176.870 0.235 0.000 1.133 153 L CA -0.133 54.813 54.840 0.176 0.000 0.880 153 L CB 0.080 42.279 42.059 0.233 0.000 1.033 153 L HN 0.072 nan 8.230 nan 0.000 0.450 154 L N 0.736 122.071 121.223 0.186 0.000 2.397 154 L HA 0.142 4.474 4.340 -0.014 0.000 0.271 154 L C 0.551 177.495 176.870 0.124 0.000 1.148 154 L CA -0.139 54.808 54.840 0.178 0.000 0.825 154 L CB 0.734 42.901 42.059 0.181 0.000 1.117 154 L HN 0.056 nan 8.230 nan 0.000 0.456 155 K N 3.257 123.715 120.400 0.096 0.000 2.380 155 K HA 0.134 4.446 4.320 -0.014 0.000 0.267 155 K C -2.244 174.384 176.600 0.046 0.000 0.990 155 K CA -1.437 54.878 56.287 0.047 0.000 0.946 155 K CB 0.005 32.519 32.500 0.024 0.000 0.937 155 K HN 0.282 nan 8.250 nan 0.000 0.491 156 P HA -0.104 nan 4.420 nan 0.000 0.262 156 P C 0.458 177.761 177.300 0.004 0.000 1.182 156 P CA 1.043 64.153 63.100 0.016 0.000 0.761 156 P CB 0.391 32.095 31.700 0.006 0.000 0.795 157 G N 2.036 110.828 108.800 -0.014 0.000 2.189 157 G HA2 -0.207 3.745 3.960 -0.014 0.000 0.267 157 G HA3 -0.207 3.745 3.960 -0.014 0.000 0.267 157 G C 0.695 175.581 174.900 -0.023 0.000 0.975 157 G CA -0.036 45.046 45.100 -0.031 0.000 0.644 157 G HN 0.894 nan 8.290 nan 0.000 0.537 158 G N -1.236 107.568 108.800 0.007 0.000 2.636 158 G HA2 0.558 4.510 3.960 -0.014 0.000 0.246 158 G HA3 0.558 4.510 3.960 -0.014 0.000 0.246 158 G C -0.191 174.718 174.900 0.015 0.000 1.216 158 G CA 0.360 45.477 45.100 0.029 0.000 0.854 158 G HN 1.026 nan 8.290 nan 0.000 0.572 159 V N 1.178 121.102 119.914 0.017 0.000 2.604 159 V HA 0.521 4.632 4.120 -0.014 0.000 0.305 159 V C -0.082 176.019 176.094 0.011 0.000 1.043 159 V CA -0.710 61.593 62.300 0.005 0.000 0.888 159 V CB 1.577 33.385 31.823 -0.025 0.000 0.995 159 V HN 0.740 nan 8.190 nan 0.000 0.429 160 L N 5.510 126.757 121.223 0.039 0.000 2.346 160 L HA 0.881 5.213 4.340 -0.014 0.000 0.276 160 L C -1.440 175.387 176.870 -0.071 0.000 1.006 160 L CA -0.447 54.342 54.840 -0.084 0.000 0.817 160 L CB 1.952 43.921 42.059 -0.150 0.000 1.272 160 L HN 0.466 nan 8.230 nan 0.000 0.421 161 V N 5.158 125.018 119.914 -0.090 0.000 2.447 161 V HA 0.511 4.623 4.120 -0.014 0.000 0.292 161 V C -0.871 175.303 176.094 0.133 0.000 1.021 161 V CA -0.343 61.953 62.300 -0.007 0.000 0.850 161 V CB 1.227 33.032 31.823 -0.031 0.000 1.005 161 V HN 0.526 nan 8.190 nan 0.000 0.426 162 F N 2.826 122.723 119.950 -0.089 0.000 2.577 162 F HA 0.696 5.214 4.527 -0.015 0.000 0.318 162 F C -0.032 175.741 175.800 -0.046 0.000 1.065 162 F CA -1.496 56.428 58.000 -0.127 0.000 0.929 162 F CB 2.263 41.203 39.000 -0.101 0.000 1.237 162 F HN 0.264 nan 8.300 nan 0.000 0.468 163 V N 5.073 125.053 119.914 0.110 0.000 2.398 163 V HA 0.859 4.970 4.120 -0.014 0.000 0.286 163 V C -1.156 174.992 176.094 0.089 0.000 1.026 163 V CA -0.350 62.033 62.300 0.138 0.000 0.868 163 V CB 1.309 33.265 31.823 0.223 0.000 0.982 163 V HN 0.646 nan 8.190 nan 0.000 0.443 164 V N 3.958 123.841 119.914 -0.051 0.000 3.206 164 V HA 0.764 4.876 4.120 -0.014 0.000 0.305 164 V C -2.958 172.727 176.094 -0.682 0.000 1.257 164 V CA -2.656 59.317 62.300 -0.546 0.000 1.057 164 V CB 1.781 33.252 31.823 -0.587 0.000 1.075 164 V HN 0.658 nan 8.190 nan 0.000 0.443 165 P HA 0.269 nan 4.420 nan 0.000 0.268 165 P C 0.487 177.540 177.300 -0.411 0.000 1.208 165 P CA 0.622 63.271 63.100 -0.751 0.000 0.777 165 P CB 0.723 31.916 31.700 -0.845 0.000 0.875 166 A N 1.735 124.394 122.820 -0.268 0.000 2.206 166 A HA -0.078 4.233 4.320 -0.014 0.000 0.211 166 A C 1.853 179.164 177.584 -0.456 0.000 1.158 166 A CA 1.582 53.385 52.037 -0.389 0.000 0.761 166 A CB -1.537 17.306 19.000 -0.262 0.000 0.801 166 A HN 0.627 nan 8.150 nan 0.000 0.473 167 T N -2.294 112.141 114.554 -0.197 0.000 2.867 167 T HA -0.195 4.147 4.350 -0.014 0.000 0.268 167 T C 1.789 176.424 174.700 -0.108 0.000 1.057 167 T CA 1.195 63.269 62.100 -0.043 0.000 1.136 167 T CB -0.700 68.243 68.868 0.124 0.000 0.874 167 T HN 0.842 nan 8.240 nan 0.000 0.466 168 W N 1.207 122.264 121.300 -0.404 0.000 2.468 168 W HA 0.081 4.730 4.660 -0.019 0.000 0.262 168 W C 0.919 177.408 176.519 -0.050 0.000 1.241 168 W CA -0.313 56.769 57.345 -0.438 0.000 1.232 168 W CB -1.046 28.037 29.460 -0.629 0.000 1.124 168 W HN 0.176 nan 8.180 nan 0.000 0.597 169 L N 1.778 122.454 121.223 -0.912 0.000 2.131 169 L HA -0.212 4.120 4.340 -0.014 0.000 0.210 169 L C 2.625 179.392 176.870 -0.171 0.000 1.092 169 L CA 2.563 56.928 54.840 -0.792 0.000 0.759 169 L CB -1.125 40.310 42.059 -1.040 0.000 0.903 169 L HN 0.131 nan 8.230 nan 0.000 0.435 170 V N -6.120 113.797 119.914 0.005 0.000 3.539 170 V HA 0.272 4.383 4.120 -0.014 0.000 0.262 170 V C 0.811 177.012 176.094 0.179 0.000 1.381 170 V CA -0.417 61.975 62.300 0.153 0.000 1.060 170 V CB -0.129 31.838 31.823 0.240 0.000 0.842 170 V HN -0.024 nan 8.190 nan 0.000 0.445 171 L N 1.309 122.684 121.223 0.253 0.000 2.395 171 L HA 0.426 4.758 4.340 -0.014 0.000 0.269 171 L C 1.769 178.790 176.870 0.252 0.000 1.133 171 L CA -0.292 54.715 54.840 0.277 0.000 0.812 171 L CB 0.952 43.242 42.059 0.384 0.000 1.125 171 L HN 0.113 nan 8.230 nan 0.000 0.452 172 E N 1.057 121.338 120.200 0.135 0.000 2.118 172 E HA -0.207 4.135 4.350 -0.014 0.000 0.195 172 E C 1.193 177.801 176.600 0.014 0.000 0.992 172 E CA 1.238 57.683 56.400 0.076 0.000 0.804 172 E CB 0.098 29.819 29.700 0.035 0.000 0.741 172 E HN 0.623 nan 8.360 nan 0.000 0.458 173 D N -0.607 119.742 120.400 -0.085 0.000 2.265 173 D HA -0.138 4.494 4.640 -0.014 0.000 0.208 173 D C 0.773 176.800 176.300 -0.454 0.000 0.977 173 D CA 0.684 54.481 54.000 -0.338 0.000 0.871 173 D CB -0.156 40.288 40.800 -0.592 0.000 0.925 173 D HN 0.171 nan 8.370 nan 0.000 0.485 174 F N -0.714 119.323 119.950 0.145 0.000 2.639 174 F HA 0.405 4.920 4.527 -0.019 0.000 0.302 174 F C 1.880 177.802 175.800 0.203 0.000 1.097 174 F CA -0.408 57.719 58.000 0.211 0.000 1.294 174 F CB -0.144 39.015 39.000 0.265 0.000 1.027 174 F HN -0.144 nan 8.300 nan 0.000 0.550 175 A N 0.484 123.436 122.820 0.220 0.000 1.902 175 A HA -0.134 4.178 4.320 -0.014 0.000 0.217 175 A C 2.180 179.845 177.584 0.135 0.000 1.181 175 A CA 1.538 53.676 52.037 0.168 0.000 0.623 175 A CB -0.747 18.308 19.000 0.091 0.000 0.818 175 A HN 0.414 nan 8.150 nan 0.000 0.443 176 L N -1.183 120.091 121.223 0.085 0.000 2.093 176 L HA -0.130 4.202 4.340 -0.014 0.000 0.208 176 L C 2.540 179.484 176.870 0.124 0.000 1.085 176 L CA 0.919 55.794 54.840 0.058 0.000 0.755 176 L CB -0.533 41.509 42.059 -0.027 0.000 0.904 176 L HN 0.447 nan 8.230 nan 0.000 0.435 177 L N 0.110 121.443 121.223 0.184 0.000 2.017 177 L HA -0.199 4.133 4.340 -0.014 0.000 0.208 177 L C 2.763 179.808 176.870 0.292 0.000 1.073 177 L CA 1.743 56.725 54.840 0.237 0.000 0.745 177 L CB -0.466 41.791 42.059 0.329 0.000 0.894 177 L HN 0.083 nan 8.230 nan 0.000 0.432 178 R N -0.471 120.238 120.500 0.347 0.000 2.081 178 R HA -0.165 4.167 4.340 -0.014 0.000 0.235 178 R C 2.143 178.427 176.300 -0.026 0.000 1.131 178 R CA 1.805 58.119 56.100 0.358 0.000 0.960 178 R CB -0.373 30.193 30.300 0.442 0.000 0.856 178 R HN 0.537 nan 8.270 nan 0.000 0.436 179 E N -0.157 120.037 120.200 -0.010 0.000 2.106 179 E HA -0.191 4.151 4.350 -0.014 0.000 0.192 179 E C 1.630 178.222 176.600 -0.014 0.000 0.984 179 E CA 1.052 57.392 56.400 -0.100 0.000 0.806 179 E CB -0.145 29.536 29.700 -0.031 0.000 0.750 179 E HN 0.246 nan 8.360 nan 0.000 0.458 180 F N 1.401 121.321 119.950 -0.051 0.000 2.084 180 F HA -0.163 4.356 4.527 -0.012 0.000 0.296 180 F C 1.861 177.655 175.800 -0.011 0.000 1.111 180 F CA 1.280 59.264 58.000 -0.026 0.000 1.224 180 F CB -0.172 38.816 39.000 -0.019 0.000 0.991 180 F HN -0.104 nan 8.300 nan 0.000 0.471 181 L N 0.402 121.674 121.223 0.081 0.000 2.013 181 L HA -0.270 4.062 4.340 -0.014 0.000 0.212 181 L C 2.852 179.849 176.870 0.211 0.000 1.073 181 L CA 1.384 56.268 54.840 0.074 0.000 0.753 181 L CB -1.386 40.847 42.059 0.291 0.000 0.890 181 L HN 0.306 nan 8.230 nan 0.000 0.432 182 A N 0.848 123.660 122.820 -0.013 0.000 1.940 182 A HA -0.234 4.078 4.320 -0.014 0.000 0.219 182 A C 2.366 179.949 177.584 -0.001 0.000 1.176 182 A CA 2.083 54.056 52.037 -0.107 0.000 0.631 182 A CB -0.564 18.022 19.000 -0.691 0.000 0.814 182 A HN 0.598 nan 8.150 nan 0.000 0.446 183 R N -1.486 118.975 120.500 -0.064 0.000 2.254 183 R HA 0.139 4.471 4.340 -0.014 0.000 0.195 183 R C 1.021 177.290 176.300 -0.052 0.000 0.957 183 R CA 0.870 56.940 56.100 -0.051 0.000 1.024 183 R CB -0.068 30.194 30.300 -0.064 0.000 0.952 183 R HN 0.305 nan 8.270 nan 0.000 0.484 184 E N 0.894 121.042 120.200 -0.088 0.000 2.385 184 E HA 0.163 4.505 4.350 -0.014 0.000 0.194 184 E C 0.681 177.389 176.600 0.180 0.000 1.013 184 E CA 0.956 57.328 56.400 -0.047 0.000 0.866 184 E CB 1.094 30.578 29.700 -0.360 0.000 0.832 184 E HN 0.553 nan 8.360 nan 0.000 0.500 185 G N 0.902 109.818 108.800 0.193 0.000 2.356 185 G HA2 0.197 4.149 3.960 -0.014 0.000 0.281 185 G HA3 0.197 4.149 3.960 -0.014 0.000 0.281 185 G C -1.490 173.379 174.900 -0.052 0.000 1.246 185 G CA -0.661 44.377 45.100 -0.104 0.000 0.889 185 G HN 0.043 nan 8.290 nan 0.000 0.486 186 K N -0.654 119.578 120.400 -0.279 0.000 2.156 186 K HA 0.800 5.112 4.320 -0.014 0.000 0.254 186 K C -1.238 175.353 176.600 -0.014 0.000 0.950 186 K CA -0.597 55.658 56.287 -0.055 0.000 0.849 186 K CB 2.146 34.612 32.500 -0.055 0.000 1.100 186 K HN 0.372 nan 8.250 nan 0.000 0.434 187 T N 1.245 115.905 114.554 0.177 0.000 2.848 187 T HA 0.317 4.659 4.350 -0.014 0.000 0.285 187 T C -0.992 173.791 174.700 0.138 0.000 0.995 187 T CA -0.780 61.467 62.100 0.244 0.000 0.970 187 T CB 1.627 70.713 68.868 0.364 0.000 0.976 187 T HN 0.559 nan 8.240 nan 0.000 0.441 188 S N 1.872 117.674 115.700 0.170 0.000 2.473 188 S HA 0.686 5.148 4.470 -0.014 0.000 0.307 188 S C -0.503 174.146 174.600 0.081 0.000 1.094 188 S CA -0.672 57.599 58.200 0.119 0.000 1.070 188 S CB 1.333 64.606 63.200 0.121 0.000 1.019 188 S HN 0.506 nan 8.310 nan 0.000 0.480 189 V N 4.053 123.961 119.914 -0.010 0.000 2.448 189 V HA 0.462 4.574 4.120 -0.014 0.000 0.295 189 V C -1.604 174.495 176.094 0.008 0.000 1.025 189 V CA -0.658 61.685 62.300 0.072 0.000 0.859 189 V CB 1.096 32.914 31.823 -0.008 0.000 0.988 189 V HN 0.851 nan 8.190 nan 0.000 0.431 190 Y N 3.795 124.262 120.300 0.278 0.000 2.345 190 Y HA 0.431 4.973 4.550 -0.014 0.000 0.331 190 Y C -0.289 175.769 175.900 0.264 0.000 0.959 190 Y CA -0.947 57.356 58.100 0.339 0.000 1.204 190 Y CB 1.116 39.782 38.460 0.344 0.000 1.135 190 Y HN 0.677 nan 8.280 nan 0.000 0.477 191 Y N 4.063 124.556 120.300 0.320 0.000 2.465 191 Y HA 0.208 4.748 4.550 -0.017 0.000 0.331 191 Y C 0.064 176.014 175.900 0.083 0.000 1.102 191 Y CA 0.103 58.319 58.100 0.194 0.000 1.358 191 Y CB 0.599 39.195 38.460 0.227 0.000 1.213 191 Y HN 0.745 nan 8.280 nan 0.000 0.525 192 L N 5.050 125.905 121.223 -0.613 0.000 2.349 192 L HA 0.367 4.699 4.340 -0.014 0.000 0.200 192 L C 1.410 177.787 176.870 -0.822 0.000 1.064 192 L CA 0.517 54.990 54.840 -0.611 0.000 0.821 192 L CB -0.557 41.188 42.059 -0.524 0.000 1.027 192 L HN 1.006 nan 8.230 nan 0.000 0.476 193 G N 0.676 108.812 108.800 -1.106 0.000 2.508 193 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.220 193 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.220 193 G C -0.159 174.614 174.900 -0.212 0.000 1.287 193 G CA -0.130 44.603 45.100 -0.611 0.000 0.916 193 G HN 0.229 nan 8.290 nan 0.000 0.574 194 E N 0.744 120.908 120.200 -0.061 0.000 1.972 194 E HA 0.366 4.708 4.350 -0.014 0.000 0.292 194 E C 1.618 178.211 176.600 -0.013 0.000 1.193 194 E CA 0.284 56.689 56.400 0.008 0.000 1.228 194 E CB -0.170 29.554 29.700 0.039 0.000 1.167 194 E HN 1.089 nan 8.360 nan 0.000 0.479 195 V N 0.415 120.274 119.914 -0.090 0.000 3.621 195 V HA 0.277 4.389 4.120 -0.014 0.000 0.285 195 V C 0.132 176.054 176.094 -0.286 0.000 1.346 195 V CA -0.160 62.027 62.300 -0.189 0.000 1.104 195 V CB -0.538 31.104 31.823 -0.302 0.000 0.913 195 V HN 0.227 nan 8.190 nan 0.000 0.432 196 F N 2.720 122.672 119.950 0.002 0.000 2.371 196 F HA 0.653 5.172 4.527 -0.013 0.000 0.363 196 F C -2.174 173.625 175.800 -0.002 0.000 1.122 196 F CA -2.845 55.155 58.000 -0.000 0.000 1.129 196 F CB 0.696 39.693 39.000 -0.006 0.000 1.173 196 F HN 0.014 nan 8.300 nan 0.000 0.489 197 P HA -0.019 nan 4.420 nan 0.000 0.266 197 P C -0.184 177.167 177.300 0.085 0.000 1.195 197 P CA 0.224 63.374 63.100 0.083 0.000 0.768 197 P CB 0.458 32.188 31.700 0.050 0.000 0.838 198 Q N -0.567 119.266 119.800 0.056 0.000 2.393 198 Q HA -0.237 4.095 4.340 -0.014 0.000 0.235 198 Q C -0.580 175.443 176.000 0.037 0.000 0.823 198 Q CA 1.396 57.221 55.803 0.038 0.000 1.284 198 Q CB -2.123 26.628 28.738 0.021 0.000 1.669 198 Q HN 0.468 nan 8.270 nan 0.000 0.597 199 K N 1.274 121.715 120.400 0.068 0.000 2.323 199 K HA 0.454 4.766 4.320 -0.014 0.000 0.259 199 K C -0.246 176.398 176.600 0.073 0.000 0.947 199 K CA -0.591 55.725 56.287 0.048 0.000 0.819 199 K CB 1.881 34.389 32.500 0.013 0.000 1.109 199 K HN 0.119 nan 8.250 nan 0.000 0.429 200 K N 2.537 122.966 120.400 0.048 0.000 2.184 200 K HA 0.270 4.582 4.320 -0.014 0.000 0.259 200 K C -1.068 175.569 176.600 0.061 0.000 1.119 200 K CA -0.312 56.005 56.287 0.050 0.000 0.991 200 K CB 0.287 32.805 32.500 0.030 0.000 1.522 200 K HN 0.335 nan 8.250 nan 0.000 0.405 201 V N 2.003 121.970 119.914 0.088 0.000 2.950 201 V HA 0.240 4.352 4.120 -0.014 0.000 0.295 201 V C -1.556 174.598 176.094 0.100 0.000 1.297 201 V CA -0.631 61.721 62.300 0.088 0.000 0.962 201 V CB 2.267 34.150 31.823 0.100 0.000 1.081 201 V HN 0.572 nan 8.190 nan 0.000 0.432 202 S N 5.115 120.855 115.700 0.067 0.000 2.457 202 S HA 0.872 5.334 4.470 -0.014 0.000 0.289 202 S C -0.086 174.503 174.600 -0.018 0.000 1.163 202 S CA 0.294 58.524 58.200 0.051 0.000 1.078 202 S CB 0.985 64.277 63.200 0.153 0.000 0.987 202 S HN 1.656 nan 8.310 nan 0.000 0.482 203 A N 3.814 126.584 122.820 -0.082 0.000 2.337 203 A HA 0.866 5.178 4.320 -0.014 0.000 0.331 203 A C -0.188 177.291 177.584 -0.175 0.000 1.137 203 A CA -0.659 51.325 52.037 -0.087 0.000 0.807 203 A CB 1.260 20.316 19.000 0.094 0.000 1.250 203 A HN 1.472 nan 8.150 nan 0.000 0.468 204 V N -0.943 118.924 119.914 -0.078 0.000 3.001 204 V HA 0.842 4.954 4.120 -0.014 0.000 0.314 204 V C -0.549 175.614 176.094 0.116 0.000 1.099 204 V CA -0.803 61.507 62.300 0.017 0.000 0.989 204 V CB 1.408 33.267 31.823 0.059 0.000 1.040 204 V HN 0.677 nan 8.190 nan 0.000 0.434 205 V N 3.728 123.770 119.914 0.213 0.000 2.427 205 V HA 0.501 4.613 4.120 -0.014 0.000 0.286 205 V C -0.025 176.290 176.094 0.368 0.000 1.034 205 V CA -0.349 62.102 62.300 0.251 0.000 0.893 205 V CB 1.472 33.418 31.823 0.205 0.000 0.982 205 V HN 0.883 nan 8.190 nan 0.000 0.452 206 I N 5.587 126.334 120.570 0.296 0.000 2.378 206 I HA 0.532 4.693 4.170 -0.014 0.000 0.291 206 I C 0.034 176.288 176.117 0.229 0.000 0.992 206 I CA -0.601 60.883 61.300 0.306 0.000 1.154 206 I CB 0.716 38.855 38.000 0.231 0.000 1.315 206 I HN 0.629 nan 8.210 nan 0.000 0.448 207 R N 7.806 128.477 120.500 0.285 0.000 2.246 207 R HA 0.348 4.680 4.340 -0.014 0.000 0.332 207 R C -1.978 174.455 176.300 0.223 0.000 0.974 207 R CA -0.495 55.721 56.100 0.193 0.000 0.837 207 R CB 1.058 31.470 30.300 0.186 0.000 1.145 207 R HN 0.626 nan 8.270 nan 0.000 0.467 208 F N 3.154 123.115 119.950 0.019 0.000 2.495 208 F HA 0.340 4.860 4.527 -0.012 0.000 0.327 208 F C -0.939 174.863 175.800 0.003 0.000 1.103 208 F CA -0.556 57.456 58.000 0.020 0.000 0.949 208 F CB 1.911 40.903 39.000 -0.013 0.000 1.142 208 F HN 0.474 nan 8.300 nan 0.000 0.457 209 Q N 5.336 124.637 119.800 -0.830 0.000 2.340 209 Q HA 0.271 4.603 4.340 -0.014 0.000 0.268 209 Q C -1.053 174.375 176.000 -0.953 0.000 1.031 209 Q CA -0.910 54.526 55.803 -0.612 0.000 0.804 209 Q CB 1.806 30.372 28.738 -0.287 0.000 1.286 209 Q HN 0.770 nan 8.270 nan 0.000 0.448 210 K N 2.548 122.663 120.400 -0.475 0.000 2.737 210 K HA 0.164 4.476 4.320 -0.014 0.000 0.251 210 K C -1.394 175.119 176.600 -0.145 0.000 1.280 210 K CA 0.157 56.312 56.287 -0.220 0.000 1.219 210 K CB -0.246 32.315 32.500 0.101 0.000 1.587 210 K HN 0.640 nan 8.250 nan 0.000 0.279 211 S N -0.995 114.579 115.700 -0.209 0.000 2.611 211 S HA 0.651 5.113 4.470 -0.014 0.000 0.270 211 S C 0.046 174.580 174.600 -0.109 0.000 1.131 211 S CA -0.624 57.510 58.200 -0.110 0.000 0.826 211 S CB 0.996 64.151 63.200 -0.076 0.000 1.095 211 S HN 0.559 nan 8.310 nan 0.000 0.461 212 G N 1.240 110.010 108.800 -0.051 0.000 2.601 212 G HA2 0.095 4.047 3.960 -0.014 0.000 0.252 212 G HA3 0.095 4.047 3.960 -0.014 0.000 0.252 212 G C -0.559 174.338 174.900 -0.006 0.000 1.294 212 G CA 0.667 45.751 45.100 -0.025 0.000 0.912 212 G HN 1.955 nan 8.290 nan 0.000 0.574 213 K N -1.598 118.816 120.400 0.023 0.000 2.617 213 K HA 0.743 5.055 4.320 -0.014 0.000 0.293 213 K C 0.145 176.810 176.600 0.108 0.000 1.034 213 K CA 0.104 56.439 56.287 0.079 0.000 0.884 213 K CB 1.392 33.945 32.500 0.087 0.000 1.541 213 K HN 2.804 nan 8.250 nan 0.000 0.409 214 G N -0.230 108.695 108.800 0.208 0.000 2.661 214 G HA2 0.159 4.111 3.960 -0.014 0.000 0.685 214 G HA3 0.159 4.111 3.960 -0.014 0.000 0.685 214 G C -2.017 173.039 174.900 0.260 0.000 1.298 214 G CA -0.416 44.821 45.100 0.228 0.000 0.855 214 G HN 0.878 nan 8.290 nan 0.000 0.560 215 L N -0.032 121.289 121.223 0.163 0.000 2.386 215 L HA 0.896 5.228 4.340 -0.014 0.000 0.271 215 L C 0.010 176.855 176.870 -0.041 0.000 0.993 215 L CA -0.439 54.357 54.840 -0.073 0.000 0.819 215 L CB 2.357 44.064 42.059 -0.588 0.000 1.294 215 L HN 0.904 nan 8.230 nan 0.000 0.414 216 S N 4.883 120.556 115.700 -0.046 0.000 2.502 216 S HA 0.701 5.163 4.470 -0.014 0.000 0.304 216 S C -1.137 173.386 174.600 -0.129 0.000 1.097 216 S CA -0.417 57.729 58.200 -0.090 0.000 1.045 216 S CB 1.495 64.734 63.200 0.064 0.000 1.019 216 S HN 0.612 nan 8.310 nan 0.000 0.481 217 L N 3.663 124.731 121.223 -0.258 0.000 2.296 217 L HA 0.751 5.082 4.340 -0.014 0.000 0.286 217 L C -1.952 174.782 176.870 -0.226 0.000 1.023 217 L CA -0.224 54.486 54.840 -0.217 0.000 0.812 217 L CB 0.523 42.405 42.059 -0.295 0.000 1.223 217 L HN 0.721 nan 8.230 nan 0.000 0.421 218 W N 3.660 124.923 121.300 -0.061 0.000 2.785 218 W HA 0.452 5.103 4.660 -0.015 0.000 0.333 218 W C -0.158 176.573 176.519 0.353 0.000 1.062 218 W CA -0.512 56.914 57.345 0.136 0.000 1.233 218 W CB 1.286 30.723 29.460 -0.038 0.000 1.413 218 W HN 0.436 nan 8.180 nan 0.000 0.489 219 D N 0.561 121.358 120.400 0.661 0.000 2.423 219 D HA 0.557 5.189 4.640 -0.014 0.000 0.255 219 D C -0.192 176.391 176.300 0.472 0.000 1.174 219 D CA 0.135 54.438 54.000 0.505 0.000 1.008 219 D CB 1.382 42.423 40.800 0.403 0.000 1.101 219 D HN 0.331 nan 8.370 nan 0.000 0.516 220 T N -2.091 112.667 114.554 0.339 0.000 2.906 220 T HA 0.570 4.912 4.350 -0.014 0.000 0.295 220 T C -0.828 173.991 174.700 0.198 0.000 1.075 220 T CA -1.024 61.218 62.100 0.237 0.000 1.005 220 T CB 1.594 70.516 68.868 0.090 0.000 1.136 220 T HN 0.425 nan 8.240 nan 0.000 0.498 221 Q N 0.816 120.701 119.800 0.141 0.000 2.340 221 Q HA 0.551 4.883 4.340 -0.014 0.000 0.268 221 Q C -1.047 174.924 176.000 -0.049 0.000 1.031 221 Q CA -0.743 55.100 55.803 0.066 0.000 0.804 221 Q CB 2.149 30.920 28.738 0.056 0.000 1.286 221 Q HN 0.806 nan 8.270 nan 0.000 0.448 222 E N 2.251 122.350 120.200 -0.168 0.000 2.175 222 E HA 0.435 4.777 4.350 -0.014 0.000 0.278 222 E C -1.143 175.269 176.600 -0.313 0.000 0.969 222 E CA -0.351 55.750 56.400 -0.498 0.000 0.796 222 E CB 1.447 30.702 29.700 -0.742 0.000 1.104 222 E HN 0.764 nan 8.360 nan 0.000 0.395 223 S N 2.782 118.292 115.700 -0.316 0.000 2.740 223 S HA 0.182 4.644 4.470 -0.014 0.000 0.300 223 S C 0.552 175.031 174.600 -0.201 0.000 1.147 223 S CA -0.903 57.180 58.200 -0.195 0.000 0.871 223 S CB 1.366 64.493 63.200 -0.122 0.000 1.173 223 S HN 0.569 nan 8.310 nan 0.000 0.510 224 E N 1.720 121.840 120.200 -0.133 0.000 2.130 224 E HA -0.138 4.204 4.350 -0.014 0.000 0.196 224 E C 2.038 178.576 176.600 -0.104 0.000 0.998 224 E CA 1.701 58.034 56.400 -0.111 0.000 0.806 224 E CB -0.480 29.175 29.700 -0.076 0.000 0.738 224 E HN 0.660 nan 8.360 nan 0.000 0.459 225 S N -0.610 115.035 115.700 -0.092 0.000 2.515 225 S HA 0.165 4.626 4.470 -0.014 0.000 0.231 225 S C 1.145 175.702 174.600 -0.073 0.000 0.987 225 S CA 0.593 58.753 58.200 -0.065 0.000 0.936 225 S CB 0.175 63.349 63.200 -0.042 0.000 0.766 225 S HN 0.398 nan 8.310 nan 0.000 0.528 226 G N 0.468 109.177 108.800 -0.151 0.000 2.342 226 G HA2 0.084 4.035 3.960 -0.014 0.000 0.220 226 G HA3 0.084 4.035 3.960 -0.014 0.000 0.220 226 G C -0.996 173.702 174.900 -0.336 0.000 1.243 226 G CA -0.839 44.145 45.100 -0.193 0.000 1.083 226 G HN 0.263 nan 8.290 nan 0.000 0.500 227 F N 1.269 121.139 119.950 -0.133 0.000 2.394 227 F HA 0.633 5.152 4.527 -0.013 0.000 0.340 227 F C 0.946 176.616 175.800 -0.218 0.000 1.105 227 F CA -0.096 57.722 58.000 -0.303 0.000 1.124 227 F CB 2.274 40.829 39.000 -0.741 0.000 1.145 227 F HN 0.351 nan 8.300 nan 0.000 0.505 228 T N 4.914 119.475 114.554 0.012 0.000 2.792 228 T HA 0.365 4.707 4.350 -0.014 0.000 0.280 228 T C -2.663 172.130 174.700 0.156 0.000 0.990 228 T CA -1.542 60.619 62.100 0.102 0.000 0.960 228 T CB 1.633 70.559 68.868 0.096 0.000 0.939 228 T HN 0.213 nan 8.240 nan 0.000 0.439 229 P HA 0.485 nan 4.420 nan 0.000 0.278 229 P C -0.952 176.675 177.300 0.544 0.000 1.238 229 P CA -0.506 62.870 63.100 0.461 0.000 0.794 229 P CB 0.863 32.823 31.700 0.434 0.000 0.955 230 I N 2.571 123.534 120.570 0.656 0.000 2.468 230 I HA 0.190 4.352 4.170 -0.014 0.000 0.285 230 I C 0.088 176.500 176.117 0.492 0.000 1.039 230 I CA -1.221 60.381 61.300 0.504 0.000 1.074 230 I CB 1.830 40.044 38.000 0.357 0.000 1.228 230 I HN 0.163 nan 8.210 nan 0.000 0.436 231 L N 6.846 128.175 121.223 0.177 0.000 2.513 231 L HA 0.017 4.349 4.340 -0.014 0.000 0.272 231 L C 0.325 177.115 176.870 -0.134 0.000 1.187 231 L CA 0.920 55.494 54.840 -0.442 0.000 0.895 231 L CB 0.391 42.022 42.059 -0.713 0.000 1.147 231 L HN 0.743 nan 8.230 nan 0.000 0.483 232 W N 5.673 126.787 121.300 -0.311 0.000 2.922 232 W HA 0.501 5.155 4.660 -0.010 0.000 0.260 232 W C -0.236 176.148 176.519 -0.225 0.000 1.088 232 W CA 0.723 57.990 57.345 -0.129 0.000 1.694 232 W CB 0.491 29.991 29.460 0.068 0.000 1.064 232 W HN 0.658 nan 8.180 nan 0.000 0.611 233 A N 0.821 123.592 122.820 -0.081 0.000 2.601 233 A HA 0.543 4.855 4.320 -0.014 0.000 0.291 233 A C -1.681 175.667 177.584 -0.392 0.000 1.075 233 A CA -0.596 51.285 52.037 -0.260 0.000 0.671 233 A CB 1.429 20.342 19.000 -0.146 0.000 1.277 233 A HN 0.122 nan 8.150 nan 0.000 0.417 234 E N -0.198 119.676 120.200 -0.544 0.000 2.272 234 E HA 0.532 4.874 4.350 -0.014 0.000 0.269 234 E C -2.087 174.139 176.600 -0.623 0.000 0.877 234 E CA -0.321 55.817 56.400 -0.436 0.000 0.755 234 E CB 2.171 31.696 29.700 -0.292 0.000 1.192 234 E HN 0.517 nan 8.360 nan 0.000 0.422 235 Y N 2.081 122.323 120.300 -0.096 0.000 2.787 235 Y HA 0.216 4.759 4.550 -0.011 0.000 0.352 235 Y C -1.754 174.143 175.900 -0.006 0.000 1.027 235 Y CA -1.925 56.163 58.100 -0.020 0.000 1.219 235 Y CB 1.088 39.555 38.460 0.012 0.000 1.110 235 Y HN 0.470 nan 8.280 nan 0.000 0.614 236 P HA -0.143 nan 4.420 nan 0.000 0.226 236 P C 0.406 177.542 177.300 -0.275 0.000 1.153 236 P CA 1.636 64.608 63.100 -0.213 0.000 0.777 236 P CB 0.448 31.901 31.700 -0.411 0.000 0.794 237 H N -3.256 115.938 119.070 0.208 0.000 2.486 237 H HA 0.104 4.652 4.556 -0.014 0.000 0.284 237 H C 0.056 175.532 175.328 0.245 0.000 1.103 237 H CA -1.137 55.022 56.048 0.185 0.000 1.089 237 H CB -0.667 29.173 29.762 0.131 0.000 1.603 237 H HN 0.138 nan 8.280 nan 0.000 0.557 238 W N 3.105 124.506 121.300 0.168 0.000 2.435 238 W HA -0.065 4.584 4.660 -0.017 0.000 0.337 238 W C 0.457 177.047 176.519 0.117 0.000 1.300 238 W CA 0.570 57.993 57.345 0.129 0.000 1.298 238 W CB 0.450 29.980 29.460 0.116 0.000 1.217 238 W HN 0.183 nan 8.180 nan 0.000 0.565 239 E N 3.468 123.484 120.200 -0.305 0.000 2.624 239 E HA 0.259 4.601 4.350 -0.014 0.000 0.210 239 E C 1.157 177.351 176.600 -0.677 0.000 0.997 239 E CA 0.394 56.563 56.400 -0.384 0.000 0.999 239 E CB 0.406 30.023 29.700 -0.138 0.000 1.040 239 E HN 0.806 nan 8.360 nan 0.000 0.469 240 G N 1.725 109.646 108.800 -1.465 0.000 2.148 240 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.203 240 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.203 240 G C -0.065 174.690 174.900 -0.241 0.000 0.993 240 G CA -0.472 44.015 45.100 -1.022 0.000 0.661 240 G HN 0.192 nan 8.290 nan 0.000 0.518 241 E N -0.065 120.074 120.200 -0.102 0.000 2.422 241 E HA 0.438 4.780 4.350 -0.014 0.000 0.260 241 E C 1.354 178.145 176.600 0.318 0.000 1.108 241 E CA -0.227 56.264 56.400 0.153 0.000 0.943 241 E CB 0.642 30.433 29.700 0.151 0.000 0.961 241 E HN 0.429 nan 8.360 nan 0.000 0.443 242 I N 1.939 122.626 120.570 0.195 0.000 2.919 242 I HA -0.154 4.008 4.170 -0.014 0.000 0.303 242 I C 0.160 176.329 176.117 0.087 0.000 1.221 242 I CA 0.790 62.191 61.300 0.168 0.000 1.444 242 I CB 0.057 38.154 38.000 0.163 0.000 1.331 242 I HN 0.272 nan 8.210 nan 0.000 0.572 243 I N 7.581 128.146 120.570 -0.009 0.000 2.336 243 I HA 0.405 4.567 4.170 -0.014 0.000 0.292 243 I C 0.087 176.144 176.117 -0.099 0.000 0.991 243 I CA -0.408 60.764 61.300 -0.214 0.000 1.227 243 I CB 0.678 38.423 38.000 -0.425 0.000 1.366 243 I HN 0.564 nan 8.210 nan 0.000 0.466 244 R N 4.781 125.178 120.500 -0.172 0.000 2.808 244 R HA 0.485 4.817 4.340 -0.014 0.000 0.272 244 R C -1.434 174.702 176.300 -0.274 0.000 0.995 244 R CA -0.894 55.137 56.100 -0.115 0.000 0.917 244 R CB 1.882 32.083 30.300 -0.165 0.000 1.217 244 R HN 0.294 nan 8.270 nan 0.000 0.471 245 F N 2.029 121.841 119.950 -0.230 0.000 2.462 245 F HA 0.182 4.700 4.527 -0.016 0.000 0.354 245 F C 0.626 176.442 175.800 0.027 0.000 1.192 245 F CA 0.011 57.825 58.000 -0.310 0.000 1.173 245 F CB 0.440 38.973 39.000 -0.778 0.000 1.402 245 F HN 0.209 nan 8.300 nan 0.000 0.595 246 E N 1.325 121.744 120.200 0.364 0.000 2.319 246 E HA 0.491 4.833 4.350 -0.014 0.000 0.268 246 E C 0.115 176.926 176.600 0.351 0.000 1.050 246 E CA -0.518 56.047 56.400 0.275 0.000 0.878 246 E CB 1.520 31.348 29.700 0.213 0.000 1.066 246 E HN 0.509 nan 8.360 nan 0.000 0.406 247 T N -2.430 112.236 114.554 0.186 0.000 2.838 247 T HA 0.167 4.509 4.350 -0.014 0.000 0.292 247 T C 0.889 175.620 174.700 0.050 0.000 1.113 247 T CA -0.861 61.293 62.100 0.089 0.000 1.008 247 T CB 1.603 70.533 68.868 0.103 0.000 1.259 247 T HN 0.583 nan 8.240 nan 0.000 0.520 248 E N 0.053 120.255 120.200 0.003 0.000 2.097 248 E HA -0.237 4.105 4.350 -0.014 0.000 0.196 248 E C 1.575 178.203 176.600 0.045 0.000 1.000 248 E CA 1.677 58.083 56.400 0.010 0.000 0.804 248 E CB 0.043 29.733 29.700 -0.016 0.000 0.740 248 E HN 0.615 nan 8.360 nan 0.000 0.454 249 E N -0.321 119.914 120.200 0.060 0.000 2.072 249 E HA -0.126 4.216 4.350 -0.014 0.000 0.190 249 E C 2.366 179.051 176.600 0.142 0.000 0.982 249 E CA 1.670 58.122 56.400 0.088 0.000 0.803 249 E CB -0.588 29.164 29.700 0.086 0.000 0.755 249 E HN 0.517 nan 8.360 nan 0.000 0.453 250 T N -0.114 114.536 114.554 0.161 0.000 2.746 250 T HA -0.108 4.234 4.350 -0.014 0.000 0.267 250 T C 1.901 176.738 174.700 0.228 0.000 1.039 250 T CA 0.708 62.954 62.100 0.244 0.000 1.142 250 T CB -0.034 68.884 68.868 0.083 0.000 0.866 250 T HN -0.056 nan 8.240 nan 0.000 0.444 251 R N 1.353 121.939 120.500 0.143 0.000 2.081 251 R HA 0.041 4.373 4.340 -0.014 0.000 0.235 251 R C 2.593 178.955 176.300 0.103 0.000 1.131 251 R CA 1.489 57.659 56.100 0.117 0.000 0.960 251 R CB -0.606 29.744 30.300 0.083 0.000 0.856 251 R HN 0.531 nan 8.270 nan 0.000 0.436 252 K N 0.556 121.009 120.400 0.088 0.000 2.057 252 K HA -0.135 4.177 4.320 -0.014 0.000 0.207 252 K C 2.103 178.744 176.600 0.068 0.000 1.049 252 K CA 0.956 57.282 56.287 0.065 0.000 0.931 252 K CB -0.100 32.432 32.500 0.053 0.000 0.714 252 K HN -0.028 nan 8.250 nan 0.000 0.440 253 L N 1.729 123.006 121.223 0.090 0.000 2.072 253 L HA -0.100 4.232 4.340 -0.014 0.000 0.205 253 L C 1.823 178.729 176.870 0.059 0.000 1.079 253 L CA 1.686 56.562 54.840 0.060 0.000 0.752 253 L CB -0.201 41.861 42.059 0.005 0.000 0.906 253 L HN 0.186 nan 8.230 nan 0.000 0.436 254 E N -0.290 119.979 120.200 0.114 0.000 2.110 254 E HA -0.207 4.135 4.350 -0.014 0.000 0.193 254 E C 2.052 178.709 176.600 0.096 0.000 0.988 254 E CA 1.699 58.177 56.400 0.130 0.000 0.804 254 E CB -0.258 29.552 29.700 0.183 0.000 0.745 254 E HN 0.720 nan 8.360 nan 0.000 0.458 255 I N -0.918 119.698 120.570 0.077 0.000 3.428 255 I HA -0.016 4.146 4.170 -0.014 0.000 0.286 255 I C 2.130 178.268 176.117 0.034 0.000 1.287 255 I CA 0.623 61.956 61.300 0.056 0.000 1.396 255 I CB -0.131 37.898 38.000 0.048 0.000 1.062 255 I HN -0.073 nan 8.210 nan 0.000 0.471 256 S N 0.602 116.317 115.700 0.025 0.000 2.481 256 S HA 0.281 4.743 4.470 -0.014 0.000 0.231 256 S C 0.962 175.546 174.600 -0.027 0.000 0.996 256 S CA 0.293 58.486 58.200 -0.011 0.000 0.942 256 S CB -0.375 62.809 63.200 -0.027 0.000 0.768 256 S HN 0.639 nan 8.310 nan 0.000 0.520 257 G N -0.157 108.652 108.800 0.014 0.000 2.649 257 G HA2 0.582 4.534 3.960 -0.014 0.000 0.290 257 G HA3 0.582 4.534 3.960 -0.014 0.000 0.290 257 G C -1.138 173.809 174.900 0.078 0.000 1.426 257 G CA -1.150 43.965 45.100 0.025 0.000 0.794 257 G HN 0.246 nan 8.290 nan 0.000 0.483 258 M N 1.255 120.918 119.600 0.106 0.000 2.242 258 M HA 0.264 4.736 4.480 -0.014 0.000 0.344 258 M C -2.168 174.220 176.300 0.148 0.000 1.140 258 M CA -1.245 54.132 55.300 0.129 0.000 1.160 258 M CB 1.335 34.032 32.600 0.161 0.000 1.491 258 M HN 0.145 nan 8.290 nan 0.000 0.459 259 P HA -0.025 nan 4.420 nan 0.000 0.268 259 P C 0.343 177.743 177.300 0.167 0.000 1.204 259 P CA -0.246 62.941 63.100 0.144 0.000 0.768 259 P CB 0.457 32.228 31.700 0.117 0.000 0.842 260 L N 4.306 125.640 121.223 0.184 0.000 2.081 260 L HA -0.134 4.198 4.340 -0.014 0.000 0.212 260 L C 2.151 179.165 176.870 0.239 0.000 1.080 260 L CA 2.491 57.474 54.840 0.238 0.000 0.754 260 L CB -1.538 40.617 42.059 0.161 0.000 0.893 260 L HN 0.546 nan 8.230 nan 0.000 0.433 261 G N -1.849 107.036 108.800 0.142 0.000 2.509 261 G HA2 -0.211 3.740 3.960 -0.014 0.000 0.218 261 G HA3 -0.211 3.740 3.960 -0.014 0.000 0.218 261 G C 1.112 176.067 174.900 0.092 0.000 1.124 261 G CA 0.709 45.873 45.100 0.107 0.000 0.776 261 G HN 0.409 nan 8.290 nan 0.000 0.547 262 D N -0.101 120.365 120.400 0.109 0.000 2.323 262 D HA 0.081 4.713 4.640 -0.014 0.000 0.209 262 D C 2.342 178.713 176.300 0.118 0.000 0.973 262 D CA 0.266 54.328 54.000 0.103 0.000 0.874 262 D CB 0.292 41.157 40.800 0.109 0.000 0.930 262 D HN 0.330 nan 8.370 nan 0.000 0.521 263 L N -1.496 119.759 121.223 0.053 0.000 2.470 263 L HA 0.204 4.536 4.340 -0.014 0.000 0.219 263 L C -0.040 176.510 176.870 -0.534 0.000 1.071 263 L CA 0.270 54.980 54.840 -0.217 0.000 0.850 263 L CB 0.391 42.339 42.059 -0.185 0.000 1.040 263 L HN -0.162 nan 8.230 nan 0.000 0.475 264 F N -1.497 118.404 119.950 -0.083 0.000 2.551 264 F HA 0.408 4.929 4.527 -0.011 0.000 0.316 264 F C 0.260 175.962 175.800 -0.162 0.000 1.089 264 F CA -1.047 56.886 58.000 -0.112 0.000 0.915 264 F CB 1.079 40.060 39.000 -0.032 0.000 1.186 264 F HN -0.133 nan 8.300 nan 0.000 0.456 265 H N 3.680 122.843 119.070 0.156 0.000 2.803 265 H HA 0.348 4.895 4.556 -0.015 0.000 0.330 265 H C -0.284 175.074 175.328 0.051 0.000 1.057 265 H CA 0.360 56.453 56.048 0.076 0.000 1.458 265 H CB 1.029 30.806 29.762 0.025 0.000 1.470 265 H HN 0.435 nan 8.280 nan 0.000 0.560 266 I N 4.739 125.389 120.570 0.134 0.000 2.362 266 I HA 0.260 4.422 4.170 -0.014 0.000 0.289 266 I C 0.281 176.442 176.117 0.073 0.000 0.994 266 I CA -0.608 60.720 61.300 0.048 0.000 1.158 266 I CB 0.820 38.811 38.000 -0.015 0.000 1.315 266 I HN 0.267 nan 8.210 nan 0.000 0.451 267 R N 4.676 125.182 120.500 0.009 0.000 2.892 267 R HA 0.581 4.913 4.340 -0.014 0.000 0.265 267 R C -1.198 175.228 176.300 0.210 0.000 1.025 267 R CA -0.990 55.138 56.100 0.047 0.000 0.982 267 R CB 2.165 32.332 30.300 -0.223 0.000 1.185 267 R HN 0.377 nan 8.270 nan 0.000 0.484 268 F N 0.003 120.037 119.950 0.140 0.000 2.497 268 F HA 0.586 5.182 4.527 0.114 0.000 0.331 268 F C 0.323 176.304 175.800 0.301 0.000 1.060 268 F CA -0.585 57.507 58.000 0.154 0.000 0.989 268 F CB 1.573 40.579 39.000 0.010 0.000 1.245 268 F HN 0.646 nan 8.300 nan 0.000 0.486 269 A N 2.305 125.121 122.820 -0.008 0.000 2.466 269 A HA 0.494 4.805 4.320 -0.014 0.000 0.238 269 A C -0.109 177.719 177.584 0.407 0.000 1.074 269 A CA -0.038 52.171 52.037 0.287 0.000 0.774 269 A CB -0.495 18.663 19.000 0.263 0.000 1.015 269 A HN 1.116 nan 8.150 nan 0.000 0.498 270 A N 2.150 125.207 122.820 0.395 0.000 2.555 270 A HA 0.415 4.727 4.320 -0.014 0.000 0.233 270 A C 0.651 178.482 177.584 0.411 0.000 1.060 270 A CA -0.032 52.170 52.037 0.275 0.000 0.759 270 A CB -0.011 19.001 19.000 0.019 0.000 0.995 270 A HN 0.780 nan 8.150 nan 0.000 0.506 271 R N 1.571 122.243 120.500 0.287 0.000 2.528 271 R HA 0.277 4.609 4.340 -0.014 0.000 0.271 271 R C 1.770 178.275 176.300 0.342 0.000 1.056 271 R CA 0.061 56.341 56.100 0.300 0.000 1.117 271 R CB 0.073 30.494 30.300 0.202 0.000 1.085 271 R HN 0.984 nan 8.270 nan 0.000 0.530 272 S N 0.970 116.840 115.700 0.284 0.000 2.380 272 S HA -0.140 4.322 4.470 -0.014 0.000 0.229 272 S C -1.006 173.733 174.600 0.233 0.000 1.043 272 S CA 1.334 59.686 58.200 0.253 0.000 1.038 272 S CB -1.081 62.205 63.200 0.142 0.000 0.872 272 S HN 0.447 nan 8.310 nan 0.000 0.456 273 P HA 0.010 nan 4.420 nan 0.000 0.221 273 P C 1.282 178.655 177.300 0.122 0.000 1.150 273 P CA 1.207 64.384 63.100 0.128 0.000 0.800 273 P CB -0.148 31.610 31.700 0.097 0.000 0.787 274 E N -1.223 119.041 120.200 0.107 0.000 2.077 274 E HA -0.161 4.181 4.350 -0.014 0.000 0.193 274 E C 1.696 178.288 176.600 -0.014 0.000 0.989 274 E CA 1.074 57.480 56.400 0.010 0.000 0.800 274 E CB -0.610 29.038 29.700 -0.087 0.000 0.746 274 E HN 0.269 nan 8.360 nan 0.000 0.452 275 F N 1.524 121.518 119.950 0.073 0.000 2.146 275 F HA -0.086 4.425 4.527 -0.027 0.000 0.298 275 F C 2.259 178.108 175.800 0.082 0.000 1.096 275 F CA 1.098 59.130 58.000 0.055 0.000 1.275 275 F CB -0.090 38.915 39.000 0.010 0.000 1.008 275 F HN -0.164 nan 8.300 nan 0.000 0.480 276 K N 0.540 121.098 120.400 0.265 0.000 2.147 276 K HA -0.188 4.124 4.320 -0.014 0.000 0.205 276 K C 1.827 178.510 176.600 0.139 0.000 1.049 276 K CA 1.606 57.998 56.287 0.175 0.000 0.936 276 K CB -0.219 32.359 32.500 0.131 0.000 0.722 276 K HN 0.349 nan 8.250 nan 0.000 0.446 277 K N 0.076 120.551 120.400 0.124 0.000 2.393 277 K HA -0.015 4.297 4.320 -0.014 0.000 0.193 277 K C 0.190 176.839 176.600 0.081 0.000 1.026 277 K CA 0.066 56.403 56.287 0.083 0.000 1.064 277 K CB -0.068 32.464 32.500 0.053 0.000 0.833 277 K HN 0.081 nan 8.250 nan 0.000 0.521 278 H N 2.920 122.009 119.070 0.032 0.000 2.848 278 H HA 0.076 4.624 4.556 -0.014 0.000 0.317 278 H C -1.598 173.749 175.328 0.031 0.000 1.046 278 H CA -1.390 54.665 56.048 0.012 0.000 1.470 278 H CB 1.298 31.048 29.762 -0.019 0.000 1.483 278 H HN -0.051 nan 8.280 nan 0.000 0.548 279 P HA -0.149 nan 4.420 nan 0.000 0.222 279 P C 0.672 178.029 177.300 0.095 0.000 1.147 279 P CA 1.395 64.460 63.100 -0.058 0.000 0.790 279 P CB 0.154 31.765 31.700 -0.148 0.000 0.780 280 A N -0.541 122.474 122.820 0.326 0.000 2.169 280 A HA 0.120 4.431 4.320 -0.014 0.000 0.212 280 A C 1.139 178.850 177.584 0.212 0.000 1.153 280 A CA 0.294 52.496 52.037 0.275 0.000 0.756 280 A CB -0.547 18.641 19.000 0.313 0.000 0.813 280 A HN 0.059 nan 8.150 nan 0.000 0.471 281 V N 1.990 122.054 119.914 0.250 0.000 2.546 281 V HA 0.347 4.459 4.120 -0.014 0.000 0.284 281 V C 0.115 176.311 176.094 0.170 0.000 1.050 281 V CA -0.420 62.003 62.300 0.204 0.000 0.981 281 V CB 0.953 32.923 31.823 0.245 0.000 0.990 281 V HN 0.433 nan 8.190 nan 0.000 0.474 282 R N 3.378 123.990 120.500 0.187 0.000 2.854 282 R HA 0.522 4.854 4.340 -0.014 0.000 0.271 282 R C 0.004 176.462 176.300 0.265 0.000 0.994 282 R CA -0.881 55.322 56.100 0.170 0.000 0.945 282 R CB 1.535 31.902 30.300 0.111 0.000 1.194 282 R HN 0.480 nan 8.270 nan 0.000 0.476 283 K N 0.688 121.209 120.400 0.202 0.000 2.387 283 K HA 0.209 4.521 4.320 -0.014 0.000 0.198 283 K C -0.277 176.463 176.600 0.232 0.000 1.022 283 K CA 0.126 56.576 56.287 0.271 0.000 1.128 283 K CB 0.594 33.185 32.500 0.152 0.000 0.853 283 K HN 0.397 nan 8.250 nan 0.000 0.523 284 E N 0.559 120.718 120.200 -0.067 0.000 2.356 284 E HA 0.313 4.655 4.350 -0.014 0.000 0.275 284 E C -2.744 173.180 176.600 -1.127 0.000 0.904 284 E CA -2.348 53.696 56.400 -0.593 0.000 0.757 284 E CB 2.522 32.040 29.700 -0.302 0.000 1.232 284 E HN -0.196 nan 8.360 nan 0.000 0.442 285 P HA 0.463 nan 4.420 nan 0.000 0.273 285 P C -0.387 176.553 177.300 -0.600 0.000 1.250 285 P CA -0.218 62.028 63.100 -1.423 0.000 0.793 285 P CB 0.867 31.971 31.700 -0.993 0.000 1.011 286 G N -0.658 107.922 108.800 -0.367 0.000 2.356 286 G HA2 0.410 4.362 3.960 -0.014 0.000 0.294 286 G HA3 0.410 4.362 3.960 -0.014 0.000 0.294 286 G C -3.371 171.463 174.900 -0.110 0.000 1.423 286 G CA -0.875 44.108 45.100 -0.195 0.000 0.806 286 G HN 0.243 nan 8.290 nan 0.000 0.527 287 P HA 0.371 nan 4.420 nan 0.000 0.267 287 P C 1.032 178.315 177.300 -0.029 0.000 1.205 287 P CA 1.705 64.779 63.100 -0.042 0.000 0.765 287 P CB 1.012 32.692 31.700 -0.035 0.000 0.828 288 G N 1.943 110.732 108.800 -0.018 0.000 2.189 288 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.267 288 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.267 288 G C -0.094 174.798 174.900 -0.012 0.000 0.975 288 G CA -0.197 44.895 45.100 -0.015 0.000 0.644 288 G HN 0.460 nan 8.290 nan 0.000 0.537 289 L N 0.485 121.710 121.223 0.003 0.000 2.325 289 L HA 0.759 5.090 4.340 -0.014 0.000 0.279 289 L C 0.789 177.727 176.870 0.114 0.000 1.054 289 L CA -1.144 53.728 54.840 0.053 0.000 0.804 289 L CB 1.730 43.828 42.059 0.064 0.000 1.200 289 L HN 0.243 nan 8.230 nan 0.000 0.436 290 V N 0.340 120.305 119.914 0.085 0.000 3.001 290 V HA 0.678 4.790 4.120 -0.014 0.000 0.314 290 V C -2.695 173.412 176.094 0.021 0.000 1.099 290 V CA -2.673 59.662 62.300 0.057 0.000 0.989 290 V CB 1.705 33.324 31.823 -0.340 0.000 1.040 290 V HN 0.487 nan 8.190 nan 0.000 0.434 291 P HA 0.247 nan 4.420 nan 0.000 0.271 291 P C -0.429 176.621 177.300 -0.416 0.000 1.216 291 P CA -0.082 62.708 63.100 -0.517 0.000 0.776 291 P CB 0.727 32.171 31.700 -0.425 0.000 0.881 292 V N 4.678 124.253 119.914 -0.565 0.000 2.427 292 V HA 0.078 4.189 4.120 -0.014 0.000 0.268 292 V C 0.727 176.481 176.094 -0.567 0.000 1.046 292 V CA -0.088 61.849 62.300 -0.605 0.000 0.970 292 V CB -0.277 31.057 31.823 -0.816 0.000 1.001 292 V HN 0.346 nan 8.190 nan 0.000 0.476 293 L N 5.478 126.340 121.223 -0.601 0.000 2.395 293 L HA 0.537 4.868 4.340 -0.014 0.000 0.269 293 L C 0.848 177.511 176.870 -0.344 0.000 1.133 293 L CA -0.014 54.444 54.840 -0.637 0.000 0.812 293 L CB 1.278 42.531 42.059 -1.344 0.000 1.125 293 L HN 0.830 nan 8.230 nan 0.000 0.452 294 T N -2.138 112.300 114.554 -0.194 0.000 2.762 294 T HA 0.362 4.704 4.350 -0.014 0.000 0.272 294 T C 1.085 175.830 174.700 0.074 0.000 0.982 294 T CA -0.087 62.010 62.100 -0.004 0.000 1.013 294 T CB 1.228 70.069 68.868 -0.046 0.000 1.309 294 T HN 0.596 nan 8.240 nan 0.000 0.572 295 G N -0.313 108.518 108.800 0.053 0.000 2.479 295 G HA2 -0.131 3.821 3.960 -0.014 0.000 0.220 295 G HA3 -0.131 3.821 3.960 -0.014 0.000 0.220 295 G C 1.477 176.311 174.900 -0.111 0.000 1.115 295 G CA 0.180 45.288 45.100 0.012 0.000 0.757 295 G HN 0.739 nan 8.290 nan 0.000 0.560 296 R N -0.208 120.151 120.500 -0.235 0.000 2.280 296 R HA 0.030 4.362 4.340 -0.014 0.000 0.207 296 R C 1.576 177.637 176.300 -0.397 0.000 1.043 296 R CA 0.881 56.701 56.100 -0.466 0.000 1.006 296 R CB -0.098 29.600 30.300 -1.004 0.000 0.885 296 R HN 0.366 nan 8.270 nan 0.000 0.467 297 N N -0.085 118.471 118.700 -0.240 0.000 2.373 297 N HA -0.001 4.731 4.740 -0.014 0.000 0.181 297 N C -0.478 174.839 175.510 -0.322 0.000 1.082 297 N CA 0.054 52.943 53.050 -0.268 0.000 0.885 297 N CB 0.408 38.672 38.487 -0.372 0.000 0.977 297 N HN -0.020 nan 8.380 nan 0.000 0.462 298 L N 0.940 122.055 121.223 -0.181 0.000 2.272 298 L HA 0.455 4.787 4.340 -0.014 0.000 0.289 298 L C -0.850 175.816 176.870 -0.341 0.000 1.032 298 L CA -0.358 54.385 54.840 -0.162 0.000 0.810 298 L CB 0.716 42.778 42.059 0.005 0.000 1.205 298 L HN -0.185 nan 8.230 nan 0.000 0.422 299 K N 5.098 125.178 120.400 -0.533 0.000 2.400 299 K HA 0.656 4.968 4.320 -0.014 0.000 0.246 299 K C -2.616 173.801 176.600 -0.305 0.000 0.995 299 K CA -2.001 53.961 56.287 -0.542 0.000 0.840 299 K CB 1.180 33.020 32.500 -1.100 0.000 1.293 299 K HN 0.292 nan 8.250 nan 0.000 0.445 300 P HA 0.075 nan 4.420 nan 0.000 0.264 300 P C 0.283 177.646 177.300 0.105 0.000 1.229 300 P CA 0.753 63.843 63.100 -0.016 0.000 0.780 300 P CB 0.297 32.005 31.700 0.014 0.000 0.808 301 G N 1.953 110.808 108.800 0.092 0.000 2.176 301 G HA2 -0.162 3.790 3.960 -0.014 0.000 0.253 301 G HA3 -0.162 3.790 3.960 -0.014 0.000 0.253 301 G C -0.346 174.748 174.900 0.322 0.000 0.979 301 G CA -0.000 45.213 45.100 0.188 0.000 0.641 301 G HN 0.619 nan 8.290 nan 0.000 0.530 302 W N -1.118 120.192 121.300 0.018 0.000 3.146 302 W HA 0.694 5.351 4.660 -0.005 0.000 0.319 302 W C -1.336 175.154 176.519 -0.048 0.000 1.258 302 W CA -1.214 56.136 57.345 0.008 0.000 1.189 302 W CB 0.813 30.278 29.460 0.009 0.000 1.412 302 W HN 0.426 nan 8.180 nan 0.000 0.567 303 V N 2.336 122.240 119.914 -0.016 0.000 2.495 303 V HA 0.149 4.261 4.120 -0.014 0.000 0.298 303 V C -0.488 175.332 176.094 -0.456 0.000 1.031 303 V CA -0.246 61.789 62.300 -0.441 0.000 0.871 303 V CB 1.469 32.905 31.823 -0.645 0.000 0.988 303 V HN 0.483 nan 8.190 nan 0.000 0.432 304 D N 3.062 123.139 120.400 -0.538 0.000 2.365 304 D HA 0.191 4.822 4.640 -0.014 0.000 0.237 304 D C 0.093 176.180 176.300 -0.355 0.000 1.190 304 D CA 0.012 53.891 54.000 -0.202 0.000 0.867 304 D CB 0.804 41.517 40.800 -0.145 0.000 1.050 304 D HN 0.494 nan 8.370 nan 0.000 0.491 305 Y N 1.808 122.037 120.300 -0.118 0.000 2.511 305 Y HA 0.100 4.642 4.550 -0.012 0.000 0.279 305 Y C 1.856 177.717 175.900 -0.065 0.000 1.157 305 Y CA 0.073 58.010 58.100 -0.271 0.000 1.300 305 Y CB 0.492 38.693 38.460 -0.432 0.000 1.052 305 Y HN 0.400 nan 8.280 nan 0.000 0.529 306 E N 0.335 120.599 120.200 0.107 0.000 2.162 306 E HA 0.059 4.401 4.350 -0.014 0.000 0.193 306 E C 0.296 176.920 176.600 0.040 0.000 0.953 306 E CA 0.365 56.831 56.400 0.110 0.000 0.849 306 E CB 0.122 29.890 29.700 0.115 0.000 0.810 306 E HN 0.293 nan 8.360 nan 0.000 0.470 307 K N 2.170 122.551 120.400 -0.033 0.000 2.270 307 K HA 0.153 4.464 4.320 -0.014 0.000 0.276 307 K C 0.265 176.661 176.600 -0.340 0.000 1.023 307 K CA -0.235 55.951 56.287 -0.168 0.000 0.955 307 K CB 0.710 33.097 32.500 -0.189 0.000 0.975 307 K HN -0.089 nan 8.250 nan 0.000 0.471 308 N N 2.400 120.855 118.700 -0.408 0.000 2.424 308 N HA 0.089 4.821 4.740 -0.014 0.000 0.271 308 N C -0.307 174.846 175.510 -0.594 0.000 0.985 308 N CA -0.190 52.551 53.050 -0.515 0.000 0.921 308 N CB 0.663 38.806 38.487 -0.573 0.000 1.149 308 N HN 0.599 nan 8.380 nan 0.000 0.492 309 H N 0.878 119.791 119.070 -0.261 0.000 2.755 309 H HA 0.104 4.653 4.556 -0.012 0.000 0.273 309 H C 1.101 176.309 175.328 -0.199 0.000 1.055 309 H CA 0.272 56.209 56.048 -0.186 0.000 1.191 309 H CB 0.722 30.391 29.762 -0.154 0.000 1.536 309 H HN 0.611 nan 8.280 nan 0.000 0.529 310 S N -0.912 114.660 115.700 -0.214 0.000 2.502 310 S HA 0.206 4.667 4.470 -0.014 0.000 0.215 310 S C 1.815 176.290 174.600 -0.210 0.000 1.009 310 S CA 0.498 58.569 58.200 -0.215 0.000 0.908 310 S CB 0.611 63.619 63.200 -0.320 0.000 0.801 310 S HN 0.431 nan 8.310 nan 0.000 0.505 311 G N 1.054 109.674 108.800 -0.300 0.000 2.159 311 G HA2 -0.211 3.741 3.960 -0.014 0.000 0.256 311 G HA3 -0.211 3.741 3.960 -0.014 0.000 0.256 311 G C -0.168 174.641 174.900 -0.151 0.000 0.977 311 G CA 0.504 45.509 45.100 -0.159 0.000 0.652 311 G HN 0.557 nan 8.290 nan 0.000 0.531 312 L N -0.731 120.234 121.223 -0.430 0.000 2.362 312 L HA 0.778 5.110 4.340 -0.014 0.000 0.271 312 L C -0.092 176.515 176.870 -0.440 0.000 1.002 312 L CA -1.215 53.488 54.840 -0.229 0.000 0.818 312 L CB 1.575 43.513 42.059 -0.202 0.000 1.298 312 L HN 0.107 nan 8.230 nan 0.000 0.420 313 W N 4.445 125.703 121.300 -0.071 0.000 3.033 313 W HA 0.730 5.386 4.660 -0.006 0.000 0.336 313 W C -0.389 176.099 176.519 -0.053 0.000 1.173 313 W CA -0.654 56.644 57.345 -0.078 0.000 1.185 313 W CB 2.417 31.842 29.460 -0.058 0.000 1.425 313 W HN 0.470 nan 8.180 nan 0.000 0.536 314 M N 1.228 120.915 119.600 0.145 0.000 2.773 314 M HA 0.501 4.973 4.480 -0.014 0.000 0.270 314 M C -3.095 173.210 176.300 0.009 0.000 1.238 314 M CA -2.038 53.309 55.300 0.078 0.000 0.832 314 M CB 2.291 34.922 32.600 0.052 0.000 1.672 314 M HN -0.145 nan 8.290 nan 0.000 0.480 315 P HA 0.184 nan 4.420 nan 0.000 0.271 315 P C -0.261 176.984 177.300 -0.092 0.000 1.220 315 P CA -0.060 63.017 63.100 -0.038 0.000 0.768 315 P CB 0.899 32.594 31.700 -0.009 0.000 0.848 316 K N 3.809 124.111 120.400 -0.164 0.000 2.089 316 K HA -0.249 4.063 4.320 -0.014 0.000 0.210 316 K C 1.569 178.106 176.600 -0.105 0.000 1.048 316 K CA 2.075 58.226 56.287 -0.226 0.000 0.926 316 K CB 0.013 32.334 32.500 -0.299 0.000 0.714 316 K HN 0.580 nan 8.250 nan 0.000 0.448 317 E N -0.219 119.946 120.200 -0.059 0.000 2.338 317 E HA -0.178 4.164 4.350 -0.014 0.000 0.197 317 E C 1.467 178.064 176.600 -0.007 0.000 1.007 317 E CA 0.721 57.111 56.400 -0.017 0.000 0.849 317 E CB -0.012 29.684 29.700 -0.006 0.000 0.774 317 E HN 0.270 nan 8.360 nan 0.000 0.506 318 R N 0.186 120.675 120.500 -0.019 0.000 2.300 318 R HA 0.239 4.571 4.340 -0.014 0.000 0.199 318 R C 2.112 178.377 176.300 -0.057 0.000 0.920 318 R CA 0.516 56.607 56.100 -0.015 0.000 1.046 318 R CB 0.170 30.478 30.300 0.013 0.000 0.984 318 R HN 0.213 nan 8.270 nan 0.000 0.493 319 A N 2.772 125.567 122.820 -0.041 0.000 1.940 319 A HA -0.246 4.066 4.320 -0.014 0.000 0.219 319 A C 2.016 179.652 177.584 0.087 0.000 1.176 319 A CA 1.692 53.727 52.037 -0.004 0.000 0.631 319 A CB -0.341 18.647 19.000 -0.021 0.000 0.814 319 A HN 0.378 nan 8.150 nan 0.000 0.446 320 K N -0.052 120.378 120.400 0.049 0.000 2.360 320 K HA -0.138 4.174 4.320 -0.014 0.000 0.201 320 K C 1.254 177.817 176.600 -0.062 0.000 1.046 320 K CA 1.571 57.855 56.287 -0.005 0.000 0.945 320 K CB -0.286 32.216 32.500 0.004 0.000 0.750 320 K HN 0.588 nan 8.250 nan 0.000 0.464 321 E N 0.764 120.934 120.200 -0.050 0.000 2.274 321 E HA -0.090 4.252 4.350 -0.014 0.000 0.194 321 E C 1.703 178.250 176.600 -0.088 0.000 0.996 321 E CA 0.709 57.089 56.400 -0.033 0.000 0.840 321 E CB -0.038 29.703 29.700 0.068 0.000 0.772 321 E HN 0.267 nan 8.360 nan 0.000 0.491 322 L N -0.150 120.972 121.223 -0.168 0.000 2.130 322 L HA 0.040 4.371 4.340 -0.014 0.000 0.200 322 L C 0.781 177.480 176.870 -0.285 0.000 1.075 322 L CA 0.856 55.555 54.840 -0.236 0.000 0.768 322 L CB 0.301 42.117 42.059 -0.405 0.000 0.933 322 L HN -0.132 nan 8.230 nan 0.000 0.451 323 R N 0.123 120.359 120.500 -0.440 0.000 2.538 323 R HA 0.151 4.483 4.340 -0.014 0.000 0.292 323 R C -0.092 175.731 176.300 -0.795 0.000 1.008 323 R CA -0.427 55.136 56.100 -0.895 0.000 0.896 323 R CB 1.419 30.530 30.300 -1.982 0.000 1.187 323 R HN 0.102 nan 8.270 nan 0.000 0.440 324 D N 2.224 122.328 120.400 -0.494 0.000 2.190 324 D HA -0.221 4.411 4.640 -0.014 0.000 0.200 324 D C 1.351 177.519 176.300 -0.219 0.000 0.992 324 D CA 1.441 55.292 54.000 -0.250 0.000 0.854 324 D CB -0.396 40.338 40.800 -0.111 0.000 0.936 324 D HN 0.576 nan 8.370 nan 0.000 0.462 325 F N -1.046 118.765 119.950 -0.232 0.000 2.699 325 F HA 0.135 4.649 4.527 -0.023 0.000 0.298 325 F C 1.319 177.060 175.800 -0.098 0.000 1.154 325 F CA -0.346 57.522 58.000 -0.222 0.000 1.457 325 F CB -1.018 37.769 39.000 -0.355 0.000 1.106 325 F HN -0.208 nan 8.300 nan 0.000 0.585 326 Y N 1.246 121.457 120.300 -0.148 0.000 2.571 326 Y HA 0.185 4.722 4.550 -0.022 0.000 0.294 326 Y C 2.427 178.419 175.900 0.153 0.000 1.141 326 Y CA -0.064 58.091 58.100 0.091 0.000 1.308 326 Y CB -1.076 37.366 38.460 -0.030 0.000 1.002 326 Y HN 0.292 nan 8.280 nan 0.000 0.551 327 A N -1.043 121.913 122.820 0.227 0.000 2.169 327 A HA 0.059 4.371 4.320 -0.014 0.000 0.212 327 A C 0.945 178.654 177.584 0.208 0.000 1.153 327 A CA 0.756 52.900 52.037 0.178 0.000 0.756 327 A CB -0.396 18.667 19.000 0.105 0.000 0.813 327 A HN 0.174 nan 8.150 nan 0.000 0.471 328 T N 1.920 116.637 114.554 0.271 0.000 2.792 328 T HA 0.492 4.834 4.350 -0.014 0.000 0.280 328 T C -2.965 171.935 174.700 0.333 0.000 0.990 328 T CA -1.267 60.991 62.100 0.263 0.000 0.960 328 T CB 1.714 70.718 68.868 0.226 0.000 0.939 328 T HN -0.060 nan 8.240 nan 0.000 0.439 329 P HA 0.133 nan 4.420 nan 0.000 0.265 329 P C -0.384 176.742 177.300 -0.291 0.000 1.193 329 P CA 0.159 63.256 63.100 -0.006 0.000 0.765 329 P CB 0.285 32.099 31.700 0.189 0.000 0.823 330 H N 0.783 119.305 119.070 -0.913 0.000 2.950 330 H HA 0.346 4.892 4.556 -0.016 0.000 0.307 330 H C -1.650 173.058 175.328 -1.032 0.000 1.403 330 H CA -1.106 54.334 56.048 -1.013 0.000 1.145 330 H CB 0.245 29.836 29.762 -0.285 0.000 1.844 330 H HN 0.196 nan 8.280 nan 0.000 0.515 331 L N 1.727 122.659 121.223 -0.486 0.000 2.331 331 L HA 0.407 4.739 4.340 -0.014 0.000 0.278 331 L C -0.842 175.860 176.870 -0.280 0.000 1.106 331 L CA -0.118 54.586 54.840 -0.227 0.000 0.824 331 L CB 0.720 42.741 42.059 -0.063 0.000 1.142 331 L HN 0.459 nan 8.230 nan 0.000 0.443 332 V N 5.716 125.400 119.914 -0.384 0.000 2.540 332 V HA 0.611 4.723 4.120 -0.014 0.000 0.302 332 V C -0.485 175.361 176.094 -0.414 0.000 1.035 332 V CA -0.692 61.248 62.300 -0.600 0.000 0.873 332 V CB 1.856 33.119 31.823 -0.934 0.000 0.992 332 V HN 0.554 nan 8.190 nan 0.000 0.428 333 V N 3.011 122.711 119.914 -0.355 0.000 2.656 333 V HA 0.756 4.867 4.120 -0.014 0.000 0.307 333 V C 0.428 176.501 176.094 -0.035 0.000 1.051 333 V CA -0.758 61.451 62.300 -0.150 0.000 0.893 333 V CB 1.964 33.733 31.823 -0.090 0.000 0.999 333 V HN 1.043 nan 8.190 nan 0.000 0.426 334 A N 1.637 124.446 122.820 -0.017 0.000 2.445 334 A HA 0.372 4.684 4.320 -0.014 0.000 0.242 334 A C 0.586 178.311 177.584 0.235 0.000 1.075 334 A CA 0.361 52.415 52.037 0.028 0.000 0.777 334 A CB -0.040 18.955 19.000 -0.008 0.000 1.013 334 A HN 1.111 nan 8.150 nan 0.000 0.493 335 H N 0.531 119.635 119.070 0.057 0.000 2.681 335 H HA 0.194 4.682 4.556 -0.113 0.000 0.268 335 H C 0.247 175.754 175.328 0.299 0.000 0.967 335 H CA 1.576 57.730 56.048 0.177 0.000 1.233 335 H CB 0.716 30.447 29.762 -0.051 0.000 1.445 335 H HN 0.479 nan 8.280 nan 0.000 0.494 336 T N 0.906 115.519 114.554 0.098 0.000 3.532 336 T HA 0.272 4.614 4.350 -0.014 0.000 0.241 336 T C 0.202 174.857 174.700 -0.075 0.000 1.238 336 T CA -0.407 61.672 62.100 -0.036 0.000 1.405 336 T CB 0.128 69.006 68.868 0.017 0.000 0.971 336 T HN 0.198 nan 8.240 nan 0.000 0.640 337 K N 1.410 121.773 120.400 -0.061 0.000 2.478 337 K HA 0.488 4.800 4.320 -0.014 0.000 0.205 337 K C 1.087 177.638 176.600 -0.082 0.000 1.033 337 K CA -0.415 55.829 56.287 -0.071 0.000 1.091 337 K CB 1.056 33.524 32.500 -0.053 0.000 0.844 337 K HN 0.563 nan 8.250 nan 0.000 0.507 338 G N 0.718 109.446 108.800 -0.119 0.000 2.660 338 G HA2 -0.235 3.717 3.960 -0.014 0.000 0.215 338 G HA3 -0.235 3.717 3.960 -0.014 0.000 0.215 338 G C -0.370 174.494 174.900 -0.060 0.000 1.345 338 G CA -0.840 44.196 45.100 -0.108 0.000 0.877 338 G HN 0.059 nan 8.290 nan 0.000 0.549 339 T N 2.077 116.600 114.554 -0.052 0.000 3.414 339 T HA 0.545 4.886 4.350 -0.014 0.000 0.304 339 T C 0.644 175.327 174.700 -0.028 0.000 1.241 339 T CA 0.725 62.807 62.100 -0.031 0.000 1.076 339 T CB -0.570 68.273 68.868 -0.043 0.000 1.134 339 T HN 0.812 nan 8.240 nan 0.000 0.759 340 R N -0.498 119.990 120.500 -0.020 0.000 2.752 340 R HA 0.734 5.066 4.340 -0.014 0.000 0.271 340 R C -1.983 174.301 176.300 -0.028 0.000 1.026 340 R CA -1.073 55.008 56.100 -0.031 0.000 0.901 340 R CB 1.121 31.395 30.300 -0.043 0.000 1.243 340 R HN 0.068 nan 8.270 nan 0.000 0.463 341 V N 1.764 121.644 119.914 -0.056 0.000 2.350 341 V HA 0.406 4.518 4.120 -0.014 0.000 0.285 341 V C -0.706 175.337 176.094 -0.085 0.000 1.014 341 V CA -0.705 61.551 62.300 -0.073 0.000 0.831 341 V CB 1.435 33.186 31.823 -0.120 0.000 1.000 341 V HN 0.514 nan 8.190 nan 0.000 0.433 342 V N 4.350 124.223 119.914 -0.068 0.000 2.407 342 V HA 0.887 4.999 4.120 -0.014 0.000 0.291 342 V C 0.215 176.252 176.094 -0.094 0.000 1.018 342 V CA -0.284 61.969 62.300 -0.079 0.000 0.842 342 V CB 1.598 33.376 31.823 -0.075 0.000 0.996 342 V HN 0.970 nan 8.190 nan 0.000 0.426 343 A N 4.074 126.838 122.820 -0.093 0.000 2.435 343 A HA 1.055 5.367 4.320 -0.014 0.000 0.304 343 A C -0.528 177.023 177.584 -0.055 0.000 1.064 343 A CA -0.189 51.790 52.037 -0.097 0.000 0.727 343 A CB 2.098 21.042 19.000 -0.094 0.000 1.284 343 A HN 1.556 nan 8.150 nan 0.000 0.415 344 A N 0.834 123.622 122.820 -0.053 0.000 2.594 344 A HA 0.651 4.963 4.320 -0.014 0.000 0.295 344 A C -1.399 176.241 177.584 0.094 0.000 1.071 344 A CA -0.341 51.721 52.037 0.042 0.000 0.685 344 A CB 0.886 19.893 19.000 0.011 0.000 1.285 344 A HN 1.330 nan 8.150 nan 0.000 0.405 345 W N 2.634 123.937 121.300 0.005 0.000 2.335 345 W HA 0.334 4.988 4.660 -0.010 0.000 0.306 345 W C -1.075 175.487 176.519 0.071 0.000 1.216 345 W CA 0.158 57.517 57.345 0.024 0.000 1.237 345 W CB 1.184 30.685 29.460 0.069 0.000 1.243 345 W HN 0.777 nan 8.180 nan 0.000 0.493 346 D N 5.047 125.227 120.400 -0.367 0.000 2.435 346 D HA -0.063 4.569 4.640 -0.014 0.000 0.230 346 D C 1.497 177.719 176.300 -0.131 0.000 1.215 346 D CA 0.190 54.136 54.000 -0.090 0.000 0.947 346 D CB 0.541 41.310 40.800 -0.052 0.000 1.048 346 D HN 0.599 nan 8.370 nan 0.000 0.512 347 E N 3.143 123.465 120.200 0.203 0.000 2.150 347 E HA -0.167 4.175 4.350 -0.014 0.000 0.193 347 E C 1.191 177.900 176.600 0.182 0.000 0.985 347 E CA 0.507 57.085 56.400 0.297 0.000 0.814 347 E CB 0.092 30.030 29.700 0.398 0.000 0.752 347 E HN 0.361 nan 8.360 nan 0.000 0.466 348 R N 0.561 121.132 120.500 0.118 0.000 2.161 348 R HA 0.188 4.520 4.340 -0.014 0.000 0.213 348 R C 0.460 176.890 176.300 0.217 0.000 1.055 348 R CA 0.641 56.771 56.100 0.049 0.000 0.996 348 R CB 0.048 30.149 30.300 -0.332 0.000 0.901 348 R HN 0.230 nan 8.270 nan 0.000 0.456 349 A N 0.787 123.781 122.820 0.290 0.000 2.331 349 A HA -0.200 4.111 4.320 -0.014 0.000 0.274 349 A C -0.878 176.972 177.584 0.444 0.000 1.395 349 A CA 0.182 52.437 52.037 0.363 0.000 0.721 349 A CB -1.946 17.230 19.000 0.292 0.000 1.160 349 A HN 0.302 nan 8.150 nan 0.000 0.345 350 Y N 1.453 121.891 120.300 0.230 0.000 2.458 350 Y HA 0.640 5.180 4.550 -0.016 0.000 0.322 350 Y C -1.740 174.083 175.900 -0.127 0.000 1.259 350 Y CA -1.880 56.231 58.100 0.018 0.000 1.302 350 Y CB 0.942 39.349 38.460 -0.087 0.000 1.314 350 Y HN 0.446 nan 8.280 nan 0.000 0.509 351 P HA 0.027 nan 4.420 nan 0.000 0.276 351 P C -1.356 175.599 177.300 -0.574 0.000 1.235 351 P CA -0.003 62.745 63.100 -0.588 0.000 0.772 351 P CB 0.458 31.968 31.700 -0.315 0.000 0.871 352 W N 2.541 123.454 121.300 -0.644 0.000 2.666 352 W HA 0.485 5.131 4.660 -0.022 0.000 0.334 352 W C 1.540 177.987 176.519 -0.120 0.000 1.051 352 W CA -0.541 56.667 57.345 -0.227 0.000 1.224 352 W CB 1.903 31.415 29.460 0.087 0.000 1.405 352 W HN 0.328 nan 8.180 nan 0.000 0.513 353 R N 0.530 121.041 120.500 0.018 0.000 2.290 353 R HA 0.114 4.445 4.340 -0.014 0.000 0.197 353 R C -0.229 176.211 176.300 0.233 0.000 0.913 353 R CA 0.803 56.933 56.100 0.050 0.000 1.040 353 R CB 0.466 30.643 30.300 -0.206 0.000 0.992 353 R HN 0.409 nan 8.270 nan 0.000 0.500 354 E N 0.267 120.624 120.200 0.263 0.000 2.456 354 E HA 0.282 4.623 4.350 -0.014 0.000 0.276 354 E C -0.801 175.724 176.600 -0.125 0.000 0.981 354 E CA -0.664 55.812 56.400 0.127 0.000 0.814 354 E CB 1.527 31.323 29.700 0.159 0.000 1.382 354 E HN 0.027 nan 8.360 nan 0.000 0.459 355 E N -0.662 119.144 120.200 -0.657 0.000 8.611 355 E HA -0.151 4.191 4.350 -0.014 0.000 0.530 355 E C -0.993 174.770 176.600 -1.395 0.000 1.374 355 E CA 0.232 56.106 56.400 -0.877 0.000 2.535 355 E CB -1.021 28.317 29.700 -0.603 0.000 0.980 355 E HN 0.337 nan 8.360 nan 0.000 0.262 356 F N 1.037 120.538 119.950 -0.748 0.000 2.399 356 F HA 0.320 4.859 4.527 0.021 0.000 0.342 356 F C 1.212 176.486 175.800 -0.875 0.000 1.106 356 F CA 0.211 57.871 58.000 -0.566 0.000 1.196 356 F CB 0.691 39.532 39.000 -0.265 0.000 1.163 356 F HN 0.142 nan 8.300 nan 0.000 0.547 357 H N 4.189 123.134 119.070 -0.208 0.000 2.727 357 H HA 0.395 4.938 4.556 -0.022 0.000 0.330 357 H C -1.213 173.881 175.328 -0.390 0.000 0.986 357 H CA -0.715 55.120 56.048 -0.355 0.000 1.251 357 H CB 1.738 31.131 29.762 -0.616 0.000 1.493 357 H HN 0.352 nan 8.280 nan 0.000 0.515 358 L N 4.779 125.885 121.223 -0.194 0.000 2.287 358 L HA 0.340 4.672 4.340 -0.014 0.000 0.287 358 L C -0.259 176.662 176.870 0.086 0.000 1.022 358 L CA -0.197 54.561 54.840 -0.137 0.000 0.814 358 L CB 1.228 43.007 42.059 -0.467 0.000 1.217 358 L HN 0.357 nan 8.230 nan 0.000 0.420 359 L N 5.219 126.573 121.223 0.218 0.000 2.325 359 L HA 0.574 4.906 4.340 -0.014 0.000 0.281 359 L C -2.261 174.808 176.870 0.333 0.000 1.004 359 L CA -2.013 52.975 54.840 0.248 0.000 0.823 359 L CB 1.551 43.658 42.059 0.081 0.000 1.236 359 L HN 0.347 nan 8.230 nan 0.000 0.415 360 P HA 0.064 nan 4.420 nan 0.000 0.265 360 P C -0.687 176.525 177.300 -0.147 0.000 1.193 360 P CA -0.016 62.954 63.100 -0.217 0.000 0.765 360 P CB 0.694 32.301 31.700 -0.155 0.000 0.823 361 K N 1.862 122.048 120.400 -0.357 0.000 2.149 361 K HA 0.122 4.434 4.320 -0.014 0.000 0.245 361 K C 0.572 177.053 176.600 -0.199 0.000 1.024 361 K CA -0.478 55.633 56.287 -0.295 0.000 0.899 361 K CB 0.381 32.639 32.500 -0.404 0.000 1.038 361 K HN 0.455 nan 8.250 nan 0.000 0.496 362 E N 0.299 120.464 120.200 -0.060 0.000 2.558 362 E HA -0.089 4.253 4.350 -0.014 0.000 0.255 362 E C 0.792 177.324 176.600 -0.113 0.000 0.968 362 E CA 0.817 57.194 56.400 -0.037 0.000 0.939 362 E CB 0.167 29.889 29.700 0.037 0.000 0.921 362 E HN 0.886 nan 8.360 nan 0.000 0.477 363 G N 2.106 110.838 108.800 -0.112 0.000 2.179 363 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.260 363 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.260 363 G C 0.353 175.108 174.900 -0.241 0.000 0.977 363 G CA 0.129 45.154 45.100 -0.124 0.000 0.641 363 G HN 0.433 nan 8.290 nan 0.000 0.533 364 V N 2.970 122.666 119.914 -0.363 0.000 2.488 364 V HA 0.452 4.564 4.120 -0.014 0.000 0.277 364 V C 1.076 177.055 176.094 -0.191 0.000 1.046 364 V CA 0.103 62.168 62.300 -0.391 0.000 0.986 364 V CB 0.980 32.470 31.823 -0.555 0.000 0.989 364 V HN 0.617 nan 8.190 nan 0.000 0.475 365 R N 6.307 126.743 120.500 -0.107 0.000 2.407 365 R HA 0.823 5.155 4.340 -0.014 0.000 0.303 365 R C -1.134 175.174 176.300 0.014 0.000 0.981 365 R CA -0.677 55.409 56.100 -0.023 0.000 0.905 365 R CB 1.276 31.588 30.300 0.019 0.000 1.099 365 R HN 0.642 nan 8.270 nan 0.000 0.459 366 L N -0.996 120.245 121.223 0.030 0.000 2.350 366 L HA 0.586 4.918 4.340 -0.014 0.000 0.260 366 L C -0.914 175.978 176.870 0.038 0.000 1.015 366 L CA -1.203 53.681 54.840 0.074 0.000 0.821 366 L CB 2.168 44.315 42.059 0.146 0.000 1.370 366 L HN 0.493 nan 8.230 nan 0.000 0.416 367 D N 1.066 121.504 120.400 0.063 0.000 2.477 367 D HA 0.365 4.996 4.640 -0.014 0.000 0.239 367 D C -1.987 174.304 176.300 -0.015 0.000 1.102 367 D CA -1.957 52.053 54.000 0.016 0.000 0.901 367 D CB 1.725 42.566 40.800 0.069 0.000 1.026 367 D HN 0.305 nan 8.370 nan 0.000 0.515 368 P HA -0.176 nan 4.420 nan 0.000 0.215 368 P C 1.552 178.769 177.300 -0.138 0.000 1.163 368 P CA 0.981 63.883 63.100 -0.330 0.000 0.894 368 P CB 0.335 31.369 31.700 -1.110 0.000 0.791 369 S N -1.290 114.330 115.700 -0.135 0.000 2.359 369 S HA -0.164 4.298 4.470 -0.014 0.000 0.224 369 S C 2.110 176.732 174.600 0.035 0.000 1.035 369 S CA 2.025 60.206 58.200 -0.033 0.000 1.018 369 S CB -0.982 62.201 63.200 -0.028 0.000 0.876 369 S HN 0.067 nan 8.310 nan 0.000 0.448 370 S N 1.192 116.938 115.700 0.078 0.000 2.371 370 S HA -0.003 4.458 4.470 -0.014 0.000 0.224 370 S C 1.709 176.344 174.600 0.058 0.000 1.029 370 S CA 1.059 59.360 58.200 0.168 0.000 0.978 370 S CB -0.510 62.883 63.200 0.321 0.000 0.833 370 S HN 0.456 nan 8.310 nan 0.000 0.466 371 L N 2.074 123.342 121.223 0.075 0.000 2.012 371 L HA -0.048 4.284 4.340 -0.014 0.000 0.210 371 L C 2.170 179.032 176.870 -0.014 0.000 1.073 371 L CA 1.638 56.472 54.840 -0.009 0.000 0.748 371 L CB -0.803 41.356 42.059 0.168 0.000 0.891 371 L HN 0.123 nan 8.230 nan 0.000 0.431 372 V N -0.496 119.437 119.914 0.031 0.000 2.343 372 V HA -0.350 3.762 4.120 -0.014 0.000 0.247 372 V C 2.609 178.700 176.094 -0.004 0.000 1.051 372 V CA 2.044 64.360 62.300 0.027 0.000 1.036 372 V CB -0.647 31.227 31.823 0.084 0.000 0.654 372 V HN 0.623 nan 8.190 nan 0.000 0.451 373 Q N -0.922 118.887 119.800 0.015 0.000 2.096 373 Q HA -0.273 4.059 4.340 -0.014 0.000 0.204 373 Q C 2.187 178.192 176.000 0.008 0.000 0.982 373 Q CA 2.460 58.279 55.803 0.026 0.000 0.850 373 Q CB -0.282 28.497 28.738 0.068 0.000 0.901 373 Q HN 0.836 nan 8.270 nan 0.000 0.422 374 W N 0.582 121.706 121.300 -0.294 0.000 2.355 374 W HA -0.214 4.440 4.660 -0.011 0.000 0.309 374 W C 1.326 177.717 176.519 -0.213 0.000 1.206 374 W CA 0.973 58.093 57.345 -0.375 0.000 1.284 374 W CB -0.193 28.696 29.460 -0.952 0.000 1.145 374 W HN 0.204 nan 8.180 nan 0.000 0.502 375 L N 1.198 122.190 121.223 -0.386 0.000 2.083 375 L HA -0.255 4.076 4.340 -0.014 0.000 0.209 375 L C 1.910 178.574 176.870 -0.342 0.000 1.083 375 L CA 1.269 55.846 54.840 -0.438 0.000 0.752 375 L CB -0.968 40.959 42.059 -0.219 0.000 0.899 375 L HN -0.011 nan 8.230 nan 0.000 0.433 376 N N -0.245 118.325 118.700 -0.216 0.000 2.398 376 N HA -0.014 4.717 4.740 -0.014 0.000 0.188 376 N C 0.732 176.156 175.510 -0.143 0.000 1.122 376 N CA 0.281 53.246 53.050 -0.142 0.000 0.866 376 N CB 0.047 38.497 38.487 -0.062 0.000 0.970 376 N HN 0.303 nan 8.380 nan 0.000 0.462 377 S N 0.114 115.685 115.700 -0.215 0.000 2.584 377 S HA 0.137 4.599 4.470 -0.014 0.000 0.270 377 S C 1.183 175.695 174.600 -0.148 0.000 1.346 377 S CA -0.443 57.672 58.200 -0.143 0.000 1.018 377 S CB 1.446 64.579 63.200 -0.111 0.000 0.899 377 S HN 0.127 nan 8.310 nan 0.000 0.542 378 E N 1.425 121.587 120.200 -0.065 0.000 2.110 378 E HA -0.147 4.195 4.350 -0.014 0.000 0.193 378 E C 2.365 178.932 176.600 -0.056 0.000 0.988 378 E CA 1.224 57.595 56.400 -0.047 0.000 0.804 378 E CB -0.501 29.194 29.700 -0.009 0.000 0.745 378 E HN 0.833 nan 8.360 nan 0.000 0.458 379 A N 1.139 123.930 122.820 -0.048 0.000 1.908 379 A HA -0.243 4.069 4.320 -0.014 0.000 0.218 379 A C 2.134 179.644 177.584 -0.123 0.000 1.181 379 A CA 1.760 53.782 52.037 -0.025 0.000 0.627 379 A CB -0.418 18.641 19.000 0.098 0.000 0.818 379 A HN 0.202 nan 8.150 nan 0.000 0.445 380 M N -0.656 118.735 119.600 -0.348 0.000 2.175 380 M HA -0.107 4.365 4.480 -0.014 0.000 0.264 380 M C 1.966 178.184 176.300 -0.136 0.000 1.063 380 M CA 1.550 56.624 55.300 -0.376 0.000 1.119 380 M CB -0.424 31.763 32.600 -0.688 0.000 1.377 380 M HN 0.391 nan 8.290 nan 0.000 0.415 381 Q N 0.162 119.888 119.800 -0.124 0.000 2.079 381 Q HA -0.198 4.134 4.340 -0.014 0.000 0.200 381 Q C 2.142 178.122 176.000 -0.035 0.000 0.974 381 Q CA 1.709 57.470 55.803 -0.069 0.000 0.840 381 Q CB -0.845 27.853 28.738 -0.067 0.000 0.898 381 Q HN 0.642 nan 8.270 nan 0.000 0.430 382 K N -0.011 120.377 120.400 -0.020 0.000 2.097 382 K HA -0.230 4.081 4.320 -0.014 0.000 0.206 382 K C 2.075 178.686 176.600 0.019 0.000 1.049 382 K CA 1.444 57.730 56.287 -0.003 0.000 0.933 382 K CB -0.152 32.358 32.500 0.015 0.000 0.717 382 K HN 0.200 nan 8.250 nan 0.000 0.442 383 H N 0.508 119.547 119.070 -0.051 0.000 2.290 383 H HA -0.127 4.420 4.556 -0.014 0.000 0.298 383 H C 1.842 177.140 175.328 -0.050 0.000 1.087 383 H CA 2.637 58.664 56.048 -0.035 0.000 1.291 383 H CB -0.239 29.510 29.762 -0.021 0.000 1.369 383 H HN 0.122 nan 8.280 nan 0.000 0.492 384 V N -1.128 118.771 119.914 -0.025 0.000 2.548 384 V HA -0.081 4.031 4.120 -0.014 0.000 0.249 384 V C 2.369 178.422 176.094 -0.068 0.000 1.055 384 V CA 1.707 64.008 62.300 0.002 0.000 1.065 384 V CB -0.508 31.399 31.823 0.140 0.000 0.681 384 V HN 0.283 nan 8.190 nan 0.000 0.462 385 R N 0.545 120.987 120.500 -0.097 0.000 2.081 385 R HA -0.096 4.236 4.340 -0.014 0.000 0.235 385 R C 2.502 178.656 176.300 -0.243 0.000 1.131 385 R CA 2.077 58.085 56.100 -0.153 0.000 0.960 385 R CB -0.871 29.360 30.300 -0.115 0.000 0.856 385 R HN 0.620 nan 8.270 nan 0.000 0.436 386 T N 1.688 116.113 114.554 -0.215 0.000 2.674 386 T HA -0.107 4.235 4.350 -0.014 0.000 0.265 386 T C 1.935 176.436 174.700 -0.331 0.000 1.039 386 T CA 1.113 63.080 62.100 -0.222 0.000 1.150 386 T CB -0.162 68.645 68.868 -0.101 0.000 0.864 386 T HN 0.128 nan 8.240 nan 0.000 0.427 387 L N -0.900 120.030 121.223 -0.488 0.000 2.056 387 L HA -0.038 4.294 4.340 -0.014 0.000 0.207 387 L C 1.751 178.108 176.870 -0.854 0.000 1.078 387 L CA 1.401 55.787 54.840 -0.757 0.000 0.749 387 L CB -0.247 41.025 42.059 -1.311 0.000 0.901 387 L HN 0.341 nan 8.230 nan 0.000 0.433 388 Y N -2.007 118.033 120.300 -0.433 0.000 2.500 388 Y HA 0.256 4.804 4.550 -0.003 0.000 0.246 388 Y C 1.284 176.444 175.900 -1.235 0.000 1.146 388 Y CA -1.003 56.624 58.100 -0.788 0.000 1.230 388 Y CB 0.050 38.272 38.460 -0.397 0.000 1.214 388 Y HN -0.028 nan 8.280 nan 0.000 0.526 389 R N 0.954 121.013 120.500 -0.736 0.000 3.707 389 R HA -0.287 4.045 4.340 -0.014 0.000 0.504 389 R C -0.025 176.047 176.300 -0.379 0.000 0.241 389 R CA 2.072 57.804 56.100 -0.613 0.000 1.576 389 R CB -1.368 28.435 30.300 -0.828 0.000 0.924 389 R HN 0.438 nan 8.270 nan 0.000 0.597 390 D N -0.115 120.157 120.400 -0.214 0.000 2.720 390 D HA 0.133 4.764 4.640 -0.014 0.000 0.285 390 D C 0.873 177.282 176.300 0.183 0.000 1.359 390 D CA -0.216 53.783 54.000 -0.002 0.000 0.818 390 D CB -0.092 40.742 40.800 0.057 0.000 1.108 390 D HN 0.193 nan 8.370 nan 0.000 0.474 391 F N 1.512 121.517 119.950 0.092 0.000 2.091 391 F HA -0.051 4.464 4.527 -0.020 0.000 0.299 391 F C 1.495 177.327 175.800 0.054 0.000 1.103 391 F CA 0.433 58.481 58.000 0.081 0.000 1.228 391 F CB -0.828 38.210 39.000 0.064 0.000 0.984 391 F HN 0.046 nan 8.300 nan 0.000 0.477 392 V N -3.930 116.130 119.914 0.243 0.000 3.007 392 V HA 0.479 4.591 4.120 -0.014 0.000 0.311 392 V C -2.497 173.620 176.094 0.039 0.000 1.120 392 V CA -1.947 60.453 62.300 0.166 0.000 0.980 392 V CB 2.021 33.989 31.823 0.243 0.000 1.033 392 V HN -0.182 nan 8.190 nan 0.000 0.429 393 P HA 0.327 nan 4.420 nan 0.000 0.235 393 P C -0.575 176.367 177.300 -0.598 0.000 1.725 393 P CA 0.517 63.428 63.100 -0.316 0.000 0.894 393 P CB -0.699 30.784 31.700 -0.360 0.000 1.704 394 H N -1.281 117.745 119.070 -0.074 0.000 3.037 394 H HA 0.449 5.025 4.556 0.034 0.000 0.355 394 H C -1.008 174.307 175.328 -0.022 0.000 1.263 394 H CA -0.950 55.025 56.048 -0.122 0.000 1.129 394 H CB 1.444 31.080 29.762 -0.209 0.000 1.861 394 H HN -0.092 nan 8.280 nan 0.000 0.546 395 L N 2.443 123.797 121.223 0.219 0.000 2.257 395 L HA 0.387 4.719 4.340 -0.014 0.000 0.290 395 L C 0.152 177.267 176.870 0.408 0.000 1.044 395 L CA -0.063 54.893 54.840 0.193 0.000 0.810 395 L CB 0.516 42.673 42.059 0.164 0.000 1.193 395 L HN 0.842 nan 8.230 nan 0.000 0.425 396 T N 1.390 116.062 114.554 0.196 0.000 2.897 396 T HA 0.235 4.577 4.350 -0.014 0.000 0.278 396 T C 1.020 175.723 174.700 0.006 0.000 0.981 396 T CA -0.667 61.595 62.100 0.270 0.000 0.973 396 T CB 0.915 69.857 68.868 0.124 0.000 1.092 396 T HN 0.527 nan 8.240 nan 0.000 0.543 397 L N 0.600 121.820 121.223 -0.005 0.000 2.042 397 L HA 0.023 4.355 4.340 -0.014 0.000 0.210 397 L C 2.628 179.404 176.870 -0.156 0.000 1.076 397 L CA 1.632 56.332 54.840 -0.234 0.000 0.749 397 L CB -1.004 41.027 42.059 -0.046 0.000 0.893 397 L HN 0.582 nan 8.230 nan 0.000 0.432 398 R N -0.843 119.614 120.500 -0.072 0.000 2.152 398 R HA -0.088 4.244 4.340 -0.014 0.000 0.232 398 R C 2.061 178.314 176.300 -0.078 0.000 1.117 398 R CA 1.602 57.676 56.100 -0.044 0.000 0.981 398 R CB -0.697 29.604 30.300 0.001 0.000 0.870 398 R HN 0.484 nan 8.270 nan 0.000 0.451 399 M N -0.243 119.239 119.600 -0.198 0.000 2.160 399 M HA -0.096 4.376 4.480 -0.014 0.000 0.264 399 M C 2.153 178.395 176.300 -0.097 0.000 1.073 399 M CA 1.081 56.221 55.300 -0.266 0.000 1.142 399 M CB -0.417 31.844 32.600 -0.565 0.000 1.358 399 M HN 0.005 nan 8.290 nan 0.000 0.422 400 L N 1.579 122.695 121.223 -0.180 0.000 2.046 400 L HA -0.204 4.128 4.340 -0.014 0.000 0.208 400 L C 2.406 179.209 176.870 -0.111 0.000 1.077 400 L CA 2.092 56.811 54.840 -0.201 0.000 0.747 400 L CB -0.754 41.023 42.059 -0.470 0.000 0.896 400 L HN 0.455 nan 8.230 nan 0.000 0.432 401 E N -0.992 119.150 120.200 -0.096 0.000 2.268 401 E HA -0.225 4.117 4.350 -0.014 0.000 0.195 401 E C 1.821 178.453 176.600 0.053 0.000 0.995 401 E CA 0.943 57.333 56.400 -0.017 0.000 0.836 401 E CB -0.354 29.340 29.700 -0.010 0.000 0.763 401 E HN 0.533 nan 8.360 nan 0.000 0.491 402 R N 0.664 121.209 120.500 0.076 0.000 2.317 402 R HA 0.240 4.572 4.340 -0.014 0.000 0.208 402 R C 0.338 176.744 176.300 0.178 0.000 0.914 402 R CA -0.162 56.020 56.100 0.137 0.000 1.060 402 R CB 0.078 30.482 30.300 0.172 0.000 1.015 402 R HN 0.196 nan 8.270 nan 0.000 0.498 403 L N 4.093 125.407 121.223 0.152 0.000 2.499 403 L HA 0.109 4.441 4.340 -0.014 0.000 0.273 403 L C -1.976 175.014 176.870 0.200 0.000 1.195 403 L CA -1.581 53.363 54.840 0.173 0.000 0.882 403 L CB 0.044 42.161 42.059 0.097 0.000 1.133 403 L HN -0.215 nan 8.230 nan 0.000 0.483 404 P HA 0.180 nan 4.420 nan 0.000 0.280 404 P C -0.902 176.614 177.300 0.361 0.000 1.244 404 P CA -0.249 62.989 63.100 0.232 0.000 0.784 404 P CB 1.618 33.414 31.700 0.161 0.000 0.913 405 V N 4.601 124.670 119.914 0.257 0.000 2.409 405 V HA 0.316 4.428 4.120 -0.014 0.000 0.290 405 V C 0.870 177.029 176.094 0.108 0.000 1.017 405 V CA -0.822 61.629 62.300 0.251 0.000 0.841 405 V CB 1.226 33.240 31.823 0.318 0.000 1.003 405 V HN 0.580 nan 8.190 nan 0.000 0.426 406 R N 4.139 124.621 120.500 -0.030 0.000 2.615 406 R HA 0.359 4.691 4.340 -0.014 0.000 0.270 406 R C 1.214 177.396 176.300 -0.196 0.000 1.081 406 R CA -0.542 55.461 56.100 -0.162 0.000 1.154 406 R CB 0.828 30.943 30.300 -0.309 0.000 1.063 406 R HN 0.751 nan 8.270 nan 0.000 0.519 407 R N 0.511 120.829 120.500 -0.303 0.000 2.293 407 R HA -0.120 4.212 4.340 -0.014 0.000 0.219 407 R C 0.447 176.511 176.300 -0.395 0.000 1.091 407 R CA 1.440 57.269 56.100 -0.451 0.000 1.004 407 R CB -0.139 29.417 30.300 -1.240 0.000 0.865 407 R HN 0.672 nan 8.270 nan 0.000 0.469 408 E N 0.240 120.177 120.200 -0.440 0.000 2.216 408 E HA -0.084 4.258 4.350 -0.014 0.000 0.192 408 E C 0.818 177.210 176.600 -0.346 0.000 0.988 408 E CA 1.067 57.201 56.400 -0.442 0.000 0.834 408 E CB -0.073 29.264 29.700 -0.605 0.000 0.772 408 E HN 0.487 nan 8.360 nan 0.000 0.479 409 Y N -0.904 119.346 120.300 -0.084 0.000 2.389 409 Y HA 0.397 4.940 4.550 -0.012 0.000 0.292 409 Y C 1.187 177.121 175.900 0.057 0.000 1.117 409 Y CA 0.540 58.636 58.100 -0.007 0.000 1.195 409 Y CB 0.475 38.939 38.460 0.008 0.000 1.076 409 Y HN -0.067 nan 8.280 nan 0.000 0.548 410 G N -0.684 108.242 108.800 0.210 0.000 2.734 410 G HA2 0.449 4.401 3.960 -0.014 0.000 0.293 410 G HA3 0.449 4.401 3.960 -0.014 0.000 0.293 410 G C -2.225 172.815 174.900 0.233 0.000 1.422 410 G CA -0.349 44.866 45.100 0.192 0.000 1.177 410 G HN -0.149 nan 8.290 nan 0.000 0.565 411 F N 1.734 121.670 119.950 -0.023 0.000 2.561 411 F HA 0.546 5.064 4.527 -0.015 0.000 0.313 411 F C -0.537 175.251 175.800 -0.020 0.000 1.126 411 F CA -1.467 56.527 58.000 -0.010 0.000 0.918 411 F CB 2.093 41.083 39.000 -0.017 0.000 1.199 411 F HN 0.595 nan 8.300 nan 0.000 0.444 412 H N 3.030 121.957 119.070 -0.238 0.000 2.580 412 H HA 0.384 4.932 4.556 -0.014 0.000 0.322 412 H C 0.420 175.419 175.328 -0.548 0.000 1.082 412 H CA 0.064 55.922 56.048 -0.317 0.000 1.383 412 H CB 1.045 30.693 29.762 -0.189 0.000 1.450 412 H HN 0.681 nan 8.280 nan 0.000 0.505 413 T N 0.000 114.469 114.554 -0.142 0.000 3.816 413 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 413 T CA 0.000 61.999 62.100 -0.169 0.000 1.349 413 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658