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 2byl_1_B DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNA HPLPVALERG KGIYLWDVEG RKYFDFLSSI DATA SEQUENCE SAVNQGHCHP KIVNALKSQV DKLTLTSRAF YNNVLGEYEE YITKLFNYHK DATA SEQUENCE VLPMNTGVEA GETACKLARK WGYTVKGIQK YKAKIVFAAG NFWGRTLSAI DATA SEQUENCE SSSTDPTSYD GFGPFMPGFD IIPYNDLPAL ERALQDPNVA AFMVEPIQGE DATA SEQUENCE AGVVVPDPGY LMGVRELCTR HQVLFIADEI QTGLARTGRW LAVDYENVRP DATA SEQUENCE DIVLLGKALS GGLYPVSAVL CDDDIMLTIK PGEHFSTYGG NPLGCRVAIA DATA SEQUENCE ALEVLEEENL AENADKLGII LRNELMKLPS DVVTAVRGKG LLNAIVIKET DATA SEQUENCE KDWDAWKVCL RLRDNGLLAK PTHGDIIRFA PPLVIKEDEL RESIEIINKT DATA SEQUENCE ILSF 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 36 G C 0.000 174.894 174.900 -0.009 0.000 0.946 36 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 37 P HA 0.588 nan 4.420 nan 0.000 0.276 37 P C -2.714 174.575 177.300 -0.019 0.000 1.261 37 P CA -1.105 61.987 63.100 -0.013 0.000 0.800 37 P CB -0.143 31.549 31.700 -0.013 0.000 1.066 38 P HA 0.034 nan 4.420 nan 0.000 0.262 38 P C 0.349 177.614 177.300 -0.059 0.000 1.182 38 P CA 0.165 63.243 63.100 -0.037 0.000 0.761 38 P CB -0.002 31.677 31.700 -0.036 0.000 0.795 39 T N 1.028 115.538 114.554 -0.074 0.000 2.667 39 T HA 0.048 4.399 4.350 0.001 0.000 0.305 39 T C 1.535 176.108 174.700 -0.210 0.000 1.022 39 T CA 0.140 62.177 62.100 -0.105 0.000 0.995 39 T CB 0.202 69.018 68.868 -0.087 0.000 1.026 39 T HN 0.220 nan 8.240 nan 0.000 0.527 40 S N 0.687 116.220 115.700 -0.279 0.000 2.368 40 S HA -0.094 4.377 4.470 0.001 0.000 0.225 40 S C 1.713 175.659 174.600 -1.090 0.000 1.030 40 S CA 1.298 59.125 58.200 -0.622 0.000 0.999 40 S CB -0.483 62.462 63.200 -0.424 0.000 0.844 40 S HN 0.751 nan 8.310 nan 0.000 0.459 41 D N 1.327 121.403 120.400 -0.540 0.000 2.178 41 D HA -0.084 4.556 4.640 0.001 0.000 0.201 41 D C 1.489 177.680 176.300 -0.182 0.000 0.980 41 D CA 0.868 54.705 54.000 -0.271 0.000 0.842 41 D CB -0.432 40.349 40.800 -0.030 0.000 0.948 41 D HN 0.298 nan 8.370 nan 0.000 0.472 42 D N 0.498 120.797 120.400 -0.169 0.000 2.097 42 D HA -0.098 4.543 4.640 0.001 0.000 0.195 42 D C 2.311 178.568 176.300 -0.070 0.000 0.989 42 D CA 0.440 54.392 54.000 -0.080 0.000 0.827 42 D CB -0.241 40.523 40.800 -0.061 0.000 0.966 42 D HN 0.274 nan 8.370 nan 0.000 0.456 43 I N 0.382 120.845 120.570 -0.178 0.000 2.202 43 I HA -0.259 3.911 4.170 0.001 0.000 0.242 43 I C 2.071 178.220 176.117 0.053 0.000 1.091 43 I CA 0.675 61.916 61.300 -0.097 0.000 1.368 43 I CB -0.151 37.752 38.000 -0.163 0.000 1.058 43 I HN -0.114 nan 8.210 nan 0.000 0.410 44 F N 1.176 121.153 119.950 0.045 0.000 2.095 44 F HA -0.215 4.312 4.527 0.001 0.000 0.298 44 F C 2.530 178.366 175.800 0.060 0.000 1.104 44 F CA 1.212 59.239 58.000 0.044 0.000 1.232 44 F CB -1.327 37.684 39.000 0.019 0.000 0.987 44 F HN 0.119 nan 8.300 nan 0.000 0.475 45 E N -0.176 120.147 120.200 0.205 0.000 2.072 45 E HA -0.207 4.144 4.350 0.001 0.000 0.191 45 E C 2.360 179.053 176.600 0.155 0.000 0.985 45 E CA 0.991 57.471 56.400 0.133 0.000 0.801 45 E CB -0.215 29.523 29.700 0.062 0.000 0.750 45 E HN 0.283 nan 8.360 nan 0.000 0.452 46 R N 1.157 121.751 120.500 0.157 0.000 2.096 46 R HA -0.159 4.181 4.340 0.001 0.000 0.235 46 R C 1.918 178.366 176.300 0.247 0.000 1.127 46 R CA 1.416 57.646 56.100 0.216 0.000 0.968 46 R CB 0.064 30.497 30.300 0.222 0.000 0.861 46 R HN 0.157 nan 8.270 nan 0.000 0.440 47 E N -0.697 119.635 120.200 0.220 0.000 2.106 47 E HA -0.238 4.112 4.350 0.001 0.000 0.192 47 E C 1.669 178.380 176.600 0.185 0.000 0.984 47 E CA 1.197 57.719 56.400 0.203 0.000 0.806 47 E CB -0.181 29.629 29.700 0.183 0.000 0.750 47 E HN 0.411 nan 8.360 nan 0.000 0.458 48 Y N 1.769 122.095 120.300 0.044 0.000 2.207 48 Y HA -0.253 4.298 4.550 0.000 0.000 0.287 48 Y C 2.346 178.301 175.900 0.092 0.000 1.156 48 Y CA 1.824 59.917 58.100 -0.011 0.000 1.182 48 Y CB 0.138 38.563 38.460 -0.058 0.000 0.979 48 Y HN -0.156 nan 8.280 nan 0.000 0.521 49 K N -1.383 119.061 120.400 0.073 0.000 2.044 49 K HA -0.138 4.182 4.320 0.001 0.000 0.204 49 K C 0.939 177.333 176.600 -0.344 0.000 1.049 49 K CA 1.613 57.747 56.287 -0.254 0.000 0.945 49 K CB -0.213 31.917 32.500 -0.616 0.000 0.724 49 K HN 0.333 nan 8.250 nan 0.000 0.440 50 Y N -0.726 119.629 120.300 0.092 0.000 2.444 50 Y HA 0.333 4.883 4.550 0.001 0.000 0.249 50 Y C 0.766 176.695 175.900 0.048 0.000 1.134 50 Y CA -0.217 57.916 58.100 0.056 0.000 1.261 50 Y CB 1.089 39.580 38.460 0.052 0.000 1.143 50 Y HN -0.001 nan 8.280 nan 0.000 0.523 51 G N 0.052 108.957 108.800 0.176 0.000 2.432 51 G HA2 0.611 4.572 3.960 0.001 0.000 0.331 51 G HA3 0.611 4.572 3.960 0.001 0.000 0.331 51 G C -0.629 174.348 174.900 0.128 0.000 1.170 51 G CA -0.538 44.646 45.100 0.140 0.000 0.943 51 G HN 0.225 nan 8.290 nan 0.000 0.483 52 A N 0.529 123.399 122.820 0.084 0.000 2.483 52 A HA 0.371 4.692 4.320 0.001 0.000 0.238 52 A C 0.144 177.850 177.584 0.204 0.000 1.070 52 A CA -0.162 51.906 52.037 0.052 0.000 0.770 52 A CB 0.052 19.066 19.000 0.024 0.000 1.008 52 A HN 0.719 nan 8.150 nan 0.000 0.497 53 H N 1.967 120.997 119.070 -0.067 0.000 2.638 53 H HA 0.084 4.640 4.556 0.001 0.000 0.293 53 H C 0.998 176.317 175.328 -0.015 0.000 1.316 53 H CA 0.046 56.060 56.048 -0.057 0.000 1.099 53 H CB -0.276 29.419 29.762 -0.111 0.000 1.515 53 H HN 0.779 nan 8.280 nan 0.000 0.505 54 N N -0.453 118.316 118.700 0.115 0.000 2.405 54 N HA 0.045 4.785 4.740 0.001 0.000 0.175 54 N C 0.830 176.384 175.510 0.073 0.000 1.051 54 N CA 0.137 53.233 53.050 0.078 0.000 0.899 54 N CB 0.545 39.065 38.487 0.056 0.000 1.000 54 N HN 0.183 nan 8.380 nan 0.000 0.451 55 A N 0.377 123.246 122.820 0.081 0.000 2.252 55 A HA 0.423 4.744 4.320 0.001 0.000 0.305 55 A C -0.866 176.802 177.584 0.140 0.000 1.097 55 A CA -0.344 51.746 52.037 0.090 0.000 0.849 55 A CB 0.373 19.416 19.000 0.072 0.000 1.142 55 A HN 0.471 nan 8.150 nan 0.000 0.499 56 H N 0.397 119.475 119.070 0.013 0.000 2.429 56 H HA 0.422 4.978 4.556 0.001 0.000 0.231 56 H C -2.755 172.640 175.328 0.110 0.000 1.416 56 H CA -1.954 54.102 56.048 0.013 0.000 1.443 56 H CB 0.334 30.073 29.762 -0.039 0.000 1.591 56 H HN 0.471 nan 8.280 nan 0.000 0.507 57 P HA 0.133 nan 4.420 nan 0.000 0.277 57 P C -0.181 177.098 177.300 -0.036 0.000 1.240 57 P CA -0.805 62.274 63.100 -0.035 0.000 0.798 57 P CB 1.824 33.510 31.700 -0.024 0.000 0.979 58 L N 4.363 125.503 121.223 -0.138 0.000 2.455 58 L HA 0.226 4.566 4.340 0.001 0.000 0.272 58 L C -2.016 174.726 176.870 -0.214 0.000 1.174 58 L CA -1.546 53.117 54.840 -0.295 0.000 0.869 58 L CB -0.316 41.481 42.059 -0.437 0.000 1.130 58 L HN 0.267 nan 8.230 nan 0.000 0.474 59 P HA 0.173 nan 4.420 nan 0.000 0.263 59 P C -1.459 175.817 177.300 -0.039 0.000 1.601 59 P CA 0.069 62.926 63.100 -0.404 0.000 1.161 59 P CB 0.143 31.519 31.700 -0.540 0.000 1.730 60 V N 1.221 121.182 119.914 0.078 0.000 2.971 60 V HA 0.803 4.924 4.120 0.001 0.000 0.309 60 V C -0.298 175.928 176.094 0.220 0.000 1.130 60 V CA -1.284 61.092 62.300 0.126 0.000 0.964 60 V CB 2.257 33.970 31.823 -0.184 0.000 1.029 60 V HN 0.352 nan 8.190 nan 0.000 0.427 61 A N 4.506 127.429 122.820 0.171 0.000 2.431 61 A HA 0.779 5.099 4.320 0.001 0.000 0.318 61 A C -0.941 176.680 177.584 0.060 0.000 1.330 61 A CA -0.402 51.702 52.037 0.112 0.000 0.804 61 A CB 0.291 19.274 19.000 -0.029 0.000 1.135 61 A HN 0.601 nan 8.150 nan 0.000 0.483 62 L N 2.112 123.365 121.223 0.050 0.000 2.334 62 L HA 0.431 4.772 4.340 0.001 0.000 0.277 62 L C 1.252 178.162 176.870 0.067 0.000 1.075 62 L CA 0.375 55.248 54.840 0.056 0.000 0.804 62 L CB 0.924 42.990 42.059 0.011 0.000 1.174 62 L HN 0.961 nan 8.230 nan 0.000 0.438 63 E N 1.236 121.493 120.200 0.096 0.000 2.571 63 E HA 0.205 4.555 4.350 0.001 0.000 0.222 63 E C 0.417 177.069 176.600 0.088 0.000 0.904 63 E CA -0.371 56.075 56.400 0.076 0.000 1.157 63 E CB 1.033 30.768 29.700 0.059 0.000 1.158 63 E HN 0.522 nan 8.360 nan 0.000 0.540 64 R N -0.085 120.505 120.500 0.150 0.000 2.668 64 R HA 0.622 4.962 4.340 0.001 0.000 0.272 64 R C -1.543 174.929 176.300 0.286 0.000 1.019 64 R CA -0.517 55.690 56.100 0.178 0.000 0.894 64 R CB 2.258 32.624 30.300 0.110 0.000 1.228 64 R HN 0.138 nan 8.270 nan 0.000 0.460 65 G N 2.070 111.004 108.800 0.224 0.000 2.719 65 G HA2 0.533 4.493 3.960 0.001 0.000 0.298 65 G HA3 0.533 4.493 3.960 0.001 0.000 0.298 65 G C -1.908 173.183 174.900 0.319 0.000 1.411 65 G CA -0.400 44.792 45.100 0.153 0.000 0.991 65 G HN 0.408 nan 8.290 nan 0.000 0.509 66 K N 1.066 121.717 120.400 0.418 0.000 2.589 66 K HA 0.632 4.952 4.320 0.001 0.000 0.253 66 K C 0.701 177.492 176.600 0.318 0.000 0.974 66 K CA 0.846 57.354 56.287 0.368 0.000 0.835 66 K CB 1.223 33.942 32.500 0.365 0.000 1.272 66 K HN 1.975 nan 8.250 nan 0.000 0.444 67 G N 3.942 112.881 108.800 0.233 0.000 2.596 67 G HA2 -0.360 3.600 3.960 0.001 0.000 0.304 67 G HA3 -0.360 3.600 3.960 0.001 0.000 0.304 67 G C 0.884 175.846 174.900 0.104 0.000 1.189 67 G CA 0.486 45.668 45.100 0.136 0.000 0.986 67 G HN 1.165 nan 8.290 nan 0.000 0.548 68 I N -1.653 118.868 120.570 -0.082 0.000 3.684 68 I HA 0.492 4.663 4.170 0.001 0.000 0.304 68 I C 0.393 176.332 176.117 -0.296 0.000 1.278 68 I CA -0.028 61.144 61.300 -0.213 0.000 1.272 68 I CB -0.099 37.691 38.000 -0.351 0.000 1.029 68 I HN 0.227 nan 8.210 nan 0.000 0.458 69 Y N 1.542 121.809 120.300 -0.054 0.000 2.446 69 Y HA 0.754 5.305 4.550 0.001 0.000 0.338 69 Y C -0.267 175.371 175.900 -0.435 0.000 1.055 69 Y CA -1.045 56.827 58.100 -0.379 0.000 1.101 69 Y CB 1.727 39.770 38.460 -0.694 0.000 1.221 69 Y HN -0.091 nan 8.280 nan 0.000 0.460 70 L N 2.080 123.101 121.223 -0.337 0.000 2.370 70 L HA 0.498 4.838 4.340 0.001 0.000 0.266 70 L C -1.189 175.525 176.870 -0.260 0.000 1.002 70 L CA -0.708 54.003 54.840 -0.214 0.000 0.818 70 L CB 2.149 44.133 42.059 -0.126 0.000 1.325 70 L HN 0.524 nan 8.230 nan 0.000 0.418 71 W N 1.535 122.894 121.300 0.099 0.000 2.702 71 W HA 0.274 4.934 4.660 0.001 0.000 0.331 71 W C -0.524 176.072 176.519 0.128 0.000 1.049 71 W CA -0.746 56.670 57.345 0.118 0.000 1.230 71 W CB 2.270 31.746 29.460 0.027 0.000 1.408 71 W HN 0.522 nan 8.180 nan 0.000 0.492 72 D N -0.660 119.971 120.400 0.384 0.000 2.451 72 D HA 0.160 4.800 4.640 0.001 0.000 0.259 72 D C 1.110 177.516 176.300 0.177 0.000 1.201 72 D CA -0.520 53.631 54.000 0.252 0.000 1.028 72 D CB 0.357 41.329 40.800 0.287 0.000 1.095 72 D HN 0.134 nan 8.370 nan 0.000 0.539 73 V N -2.520 117.452 119.914 0.097 0.000 2.913 73 V HA -0.088 4.032 4.120 0.001 0.000 0.260 73 V C 1.391 177.510 176.094 0.043 0.000 1.098 73 V CA 1.428 63.757 62.300 0.049 0.000 1.121 73 V CB -1.118 30.703 31.823 -0.003 0.000 0.714 73 V HN 0.455 nan 8.190 nan 0.000 0.487 74 E N 0.998 121.234 120.200 0.061 0.000 2.489 74 E HA 0.357 4.707 4.350 0.001 0.000 0.193 74 E C 1.709 178.344 176.600 0.058 0.000 1.057 74 E CA 0.813 57.240 56.400 0.046 0.000 0.866 74 E CB 0.246 29.973 29.700 0.044 0.000 0.916 74 E HN 0.814 nan 8.360 nan 0.000 0.500 75 G N 1.041 109.903 108.800 0.103 0.000 2.176 75 G HA2 -0.310 3.651 3.960 0.001 0.000 0.232 75 G HA3 -0.310 3.651 3.960 0.001 0.000 0.232 75 G C 0.147 175.150 174.900 0.171 0.000 0.986 75 G CA -0.211 44.968 45.100 0.132 0.000 0.643 75 G HN 0.167 nan 8.290 nan 0.000 0.522 76 R N 0.596 121.150 120.500 0.090 0.000 2.543 76 R HA 0.463 4.803 4.340 0.001 0.000 0.277 76 R C 0.408 176.553 176.300 -0.259 0.000 1.074 76 R CA 0.153 56.184 56.100 -0.116 0.000 1.076 76 R CB 0.733 30.907 30.300 -0.211 0.000 0.993 76 R HN 0.267 nan 8.270 nan 0.000 0.459 77 K N 2.805 122.898 120.400 -0.512 0.000 2.182 77 K HA 0.295 4.615 4.320 0.001 0.000 0.262 77 K C -1.484 174.663 176.600 -0.754 0.000 0.957 77 K CA -0.548 55.310 56.287 -0.715 0.000 0.842 77 K CB 0.904 33.026 32.500 -0.630 0.000 1.099 77 K HN 0.415 nan 8.250 nan 0.000 0.438 78 Y N 1.977 122.051 120.300 -0.377 0.000 2.492 78 Y HA 0.345 4.896 4.550 0.001 0.000 0.346 78 Y C -0.593 175.269 175.900 -0.063 0.000 0.997 78 Y CA -0.956 57.063 58.100 -0.135 0.000 1.025 78 Y CB 1.128 39.553 38.460 -0.058 0.000 1.263 78 Y HN 0.391 nan 8.280 nan 0.000 0.454 79 F N 1.960 122.059 119.950 0.248 0.000 2.541 79 F HA 0.062 4.590 4.527 0.001 0.000 0.378 79 F C 0.704 176.646 175.800 0.238 0.000 1.068 79 F CA -0.047 58.077 58.000 0.207 0.000 1.199 79 F CB 0.305 39.426 39.000 0.202 0.000 1.091 79 F HN 0.413 nan 8.300 nan 0.000 0.555 80 D N 3.947 124.536 120.400 0.315 0.000 2.344 80 D HA 0.048 4.688 4.640 0.001 0.000 0.253 80 D C -0.267 176.229 176.300 0.326 0.000 1.255 80 D CA 0.142 54.303 54.000 0.269 0.000 0.894 80 D CB -0.001 40.934 40.800 0.226 0.000 1.067 80 D HN 0.302 nan 8.370 nan 0.000 0.492 81 F N 3.379 123.402 119.950 0.120 0.000 2.708 81 F HA 0.255 4.782 4.527 0.000 0.000 0.300 81 F C 1.223 177.097 175.800 0.123 0.000 1.118 81 F CA -0.264 57.812 58.000 0.127 0.000 1.307 81 F CB 0.337 39.434 39.000 0.161 0.000 0.986 81 F HN 0.401 nan 8.300 nan 0.000 0.522 82 L N -1.394 119.927 121.223 0.163 0.000 2.730 82 L HA 0.227 4.568 4.340 0.001 0.000 0.236 82 L C 1.097 177.992 176.870 0.041 0.000 1.061 82 L CA 0.565 55.457 54.840 0.087 0.000 0.898 82 L CB 0.199 42.298 42.059 0.066 0.000 1.270 82 L HN -0.073 nan 8.230 nan 0.000 0.500 83 S N 0.872 116.599 115.700 0.046 0.000 3.581 83 S HA -0.209 4.261 4.470 0.001 0.000 0.354 83 S C 0.561 175.159 174.600 -0.002 0.000 1.059 83 S CA 0.685 58.881 58.200 -0.006 0.000 1.060 83 S CB -1.997 61.170 63.200 -0.056 0.000 0.908 83 S HN 0.634 nan 8.310 nan 0.000 0.475 84 S N -0.154 115.574 115.700 0.046 0.000 3.631 84 S HA -0.218 4.252 4.470 0.001 0.000 0.366 84 S C 0.539 175.152 174.600 0.021 0.000 0.993 84 S CA 0.578 58.804 58.200 0.044 0.000 1.167 84 S CB -1.426 61.805 63.200 0.052 0.000 0.909 84 S HN 1.356 nan 8.310 nan 0.000 0.478 85 I N -1.853 118.724 120.570 0.012 0.000 6.214 85 I HA -0.267 3.903 4.170 0.001 0.000 0.126 85 I C 0.919 177.043 176.117 0.011 0.000 1.821 85 I CA 1.154 62.455 61.300 0.001 0.000 2.045 85 I CB -2.982 35.012 38.000 -0.010 0.000 3.452 85 I HN 1.194 nan 8.210 nan 0.000 0.172 86 S N -1.031 114.672 115.700 0.004 0.000 3.672 86 S HA -0.225 4.245 4.470 0.001 0.000 0.319 86 S C 1.195 175.801 174.600 0.011 0.000 1.151 86 S CA 1.496 59.698 58.200 0.004 0.000 0.911 86 S CB -1.073 62.138 63.200 0.017 0.000 0.939 86 S HN 1.612 nan 8.310 nan 0.000 0.524 87 A N -0.011 122.812 122.820 0.004 0.000 2.252 87 A HA 0.540 4.861 4.320 0.001 0.000 0.213 87 A C 1.096 178.668 177.584 -0.020 0.000 1.188 87 A CA 0.776 52.820 52.037 0.011 0.000 0.863 87 A CB 0.308 19.323 19.000 0.024 0.000 0.893 87 A HN 1.624 nan 8.150 nan 0.000 0.495 88 V N -2.251 117.618 119.914 -0.076 0.000 2.611 88 V HA 0.319 4.440 4.120 0.001 0.000 0.286 88 V C 0.340 176.364 176.094 -0.116 0.000 1.118 88 V CA -0.512 61.700 62.300 -0.146 0.000 1.334 88 V CB -0.720 30.862 31.823 -0.402 0.000 1.555 88 V HN 0.181 nan 8.190 nan 0.000 0.594 89 N N 1.871 120.538 118.700 -0.054 0.000 2.205 89 N HA -0.166 4.574 4.740 0.001 0.000 0.186 89 N C 1.509 176.998 175.510 -0.036 0.000 1.015 89 N CA 1.682 54.707 53.050 -0.042 0.000 0.862 89 N CB -0.189 38.289 38.487 -0.015 0.000 0.986 89 N HN 0.723 nan 8.380 nan 0.000 0.429 90 Q N -0.358 119.430 119.800 -0.019 0.000 2.403 90 Q HA 0.348 4.688 4.340 0.001 0.000 0.203 90 Q C 0.498 176.559 176.000 0.101 0.000 0.932 90 Q CA 0.270 56.088 55.803 0.025 0.000 0.945 90 Q CB 0.323 29.048 28.738 -0.021 0.000 1.045 90 Q HN 0.320 nan 8.270 nan 0.000 0.511 91 G N 0.193 108.997 108.800 0.007 0.000 2.712 91 G HA2 -0.200 3.761 3.960 0.001 0.000 0.686 91 G HA3 -0.200 3.761 3.960 0.001 0.000 0.686 91 G C -1.113 173.783 174.900 -0.008 0.000 1.321 91 G CA -0.955 44.150 45.100 0.009 0.000 0.813 91 G HN 0.279 nan 8.290 nan 0.000 0.599 92 H N -0.630 118.496 119.070 0.094 0.000 2.764 92 H HA 0.254 4.810 4.556 0.001 0.000 0.341 92 H C 1.436 176.837 175.328 0.122 0.000 1.072 92 H CA 1.125 57.239 56.048 0.110 0.000 1.444 92 H CB 0.491 30.326 29.762 0.121 0.000 1.458 92 H HN 1.251 nan 8.280 nan 0.000 0.572 93 C N 3.287 122.720 119.300 0.221 0.000 4.209 93 C HA -0.186 4.275 4.460 0.001 0.000 0.305 93 C C 1.053 176.133 174.990 0.151 0.000 1.339 93 C CA 0.121 59.243 59.018 0.174 0.000 2.062 93 C CB -2.869 24.969 27.740 0.163 0.000 1.307 93 C HN 0.780 nan 8.230 nan 0.000 0.706 94 H N 2.631 121.749 119.070 0.081 0.000 2.929 94 H HA 0.099 4.655 4.556 0.001 0.000 0.317 94 H C -0.838 174.525 175.328 0.059 0.000 1.031 94 H CA -0.429 55.658 56.048 0.065 0.000 1.466 94 H CB 1.237 31.029 29.762 0.050 0.000 1.482 94 H HN 0.301 nan 8.280 nan 0.000 0.561 95 P HA -0.161 nan 4.420 nan 0.000 0.218 95 P C 1.443 178.844 177.300 0.168 0.000 1.149 95 P CA 1.166 64.298 63.100 0.054 0.000 0.817 95 P CB 0.358 32.035 31.700 -0.038 0.000 0.785 96 K N 0.117 120.732 120.400 0.359 0.000 2.097 96 K HA -0.081 4.239 4.320 0.001 0.000 0.205 96 K C 2.084 178.772 176.600 0.147 0.000 1.050 96 K CA 1.148 57.575 56.287 0.233 0.000 0.938 96 K CB -0.326 32.305 32.500 0.218 0.000 0.718 96 K HN 0.126 nan 8.250 nan 0.000 0.442 97 I N 0.366 121.042 120.570 0.176 0.000 2.333 97 I HA -0.192 3.978 4.170 0.001 0.000 0.246 97 I C 2.239 178.411 176.117 0.092 0.000 1.106 97 I CA 0.415 61.770 61.300 0.092 0.000 1.411 97 I CB -0.215 37.832 38.000 0.078 0.000 1.082 97 I HN -0.104 nan 8.210 nan 0.000 0.420 98 V N 1.726 121.709 119.914 0.115 0.000 2.287 98 V HA -0.294 3.827 4.120 0.001 0.000 0.248 98 V C 2.257 178.391 176.094 0.066 0.000 1.053 98 V CA 2.083 64.436 62.300 0.089 0.000 1.027 98 V CB -0.872 31.003 31.823 0.085 0.000 0.646 98 V HN 0.456 nan 8.190 nan 0.000 0.447 99 N N 0.423 119.163 118.700 0.066 0.000 2.149 99 N HA -0.130 4.611 4.740 0.001 0.000 0.188 99 N C 1.846 177.377 175.510 0.035 0.000 1.019 99 N CA 1.684 54.762 53.050 0.047 0.000 0.857 99 N CB -0.535 37.981 38.487 0.048 0.000 0.997 99 N HN 0.516 nan 8.380 nan 0.000 0.426 100 A N 0.796 123.635 122.820 0.032 0.000 1.898 100 A HA -0.065 4.255 4.320 0.001 0.000 0.216 100 A C 2.265 179.851 177.584 0.005 0.000 1.181 100 A CA 0.862 52.906 52.037 0.010 0.000 0.620 100 A CB -0.693 18.306 19.000 -0.003 0.000 0.819 100 A HN 0.222 nan 8.150 nan 0.000 0.442 101 L N 0.005 121.240 121.223 0.020 0.000 1.994 101 L HA -0.159 4.181 4.340 0.001 0.000 0.208 101 L C 2.316 179.205 176.870 0.031 0.000 1.071 101 L CA 2.190 57.046 54.840 0.027 0.000 0.745 101 L CB -0.395 41.700 42.059 0.060 0.000 0.892 101 L HN 0.297 nan 8.230 nan 0.000 0.431 102 K N -1.262 119.160 120.400 0.036 0.000 2.097 102 K HA -0.143 4.177 4.320 0.001 0.000 0.206 102 K C 2.334 178.948 176.600 0.024 0.000 1.049 102 K CA 1.373 57.679 56.287 0.033 0.000 0.933 102 K CB -0.327 32.192 32.500 0.033 0.000 0.717 102 K HN 0.384 nan 8.250 nan 0.000 0.442 103 S N 1.216 116.927 115.700 0.019 0.000 2.348 103 S HA -0.209 4.261 4.470 0.001 0.000 0.221 103 S C 2.102 176.707 174.600 0.009 0.000 1.033 103 S CA 1.533 59.741 58.200 0.013 0.000 1.010 103 S CB -0.048 63.158 63.200 0.009 0.000 0.891 103 S HN 0.225 nan 8.310 nan 0.000 0.442 104 Q N 0.692 120.494 119.800 0.003 0.000 2.172 104 Q HA 0.068 4.408 4.340 0.001 0.000 0.200 104 Q C 1.939 177.944 176.000 0.007 0.000 0.964 104 Q CA 1.409 57.210 55.803 -0.004 0.000 0.855 104 Q CB -0.811 27.912 28.738 -0.025 0.000 0.918 104 Q HN 0.384 nan 8.270 nan 0.000 0.444 105 V N 0.779 120.704 119.914 0.018 0.000 2.568 105 V HA -0.211 3.909 4.120 0.001 0.000 0.253 105 V C 0.960 177.071 176.094 0.030 0.000 1.072 105 V CA 2.249 64.569 62.300 0.033 0.000 1.084 105 V CB -0.324 31.527 31.823 0.047 0.000 0.676 105 V HN 0.396 nan 8.190 nan 0.000 0.469 106 D N -0.833 119.580 120.400 0.022 0.000 2.347 106 D HA -0.042 4.598 4.640 0.001 0.000 0.215 106 D C 2.032 178.342 176.300 0.016 0.000 0.976 106 D CA 0.774 54.786 54.000 0.019 0.000 0.884 106 D CB 0.265 41.075 40.800 0.016 0.000 0.915 106 D HN 0.519 nan 8.370 nan 0.000 0.526 107 K N -0.568 119.840 120.400 0.014 0.000 2.225 107 K HA 0.289 4.609 4.320 0.001 0.000 0.204 107 K C 0.526 177.134 176.600 0.013 0.000 1.047 107 K CA 0.168 56.462 56.287 0.011 0.000 0.970 107 K CB 1.653 34.158 32.500 0.007 0.000 0.939 107 K HN -0.091 nan 8.250 nan 0.000 0.472 108 L N 0.698 121.930 121.223 0.015 0.000 2.735 108 L HA 0.069 4.410 4.340 0.001 0.000 0.258 108 L C -0.311 176.570 176.870 0.018 0.000 0.920 108 L CA -0.025 54.826 54.840 0.018 0.000 0.958 108 L CB 2.095 44.163 42.059 0.016 0.000 1.499 108 L HN 0.284 nan 8.230 nan 0.000 0.441 109 T N 1.295 115.868 114.554 0.031 0.000 2.964 109 T HA 0.316 4.666 4.350 0.001 0.000 0.249 109 T C -0.182 174.543 174.700 0.042 0.000 1.000 109 T CA -0.019 62.108 62.100 0.046 0.000 0.992 109 T CB 0.785 69.709 68.868 0.094 0.000 1.087 109 T HN 0.281 nan 8.240 nan 0.000 0.489 110 L N 1.723 122.957 121.223 0.018 0.000 2.676 110 L HA 0.547 4.887 4.340 0.001 0.000 0.262 110 L C 0.428 177.285 176.870 -0.022 0.000 0.932 110 L CA 0.252 55.070 54.840 -0.035 0.000 0.932 110 L CB 1.870 43.860 42.059 -0.115 0.000 1.355 110 L HN 0.226 nan 8.230 nan 0.000 0.421 111 T N -0.394 114.153 114.554 -0.011 0.000 3.010 111 T HA 0.368 4.718 4.350 0.001 0.000 0.257 111 T C 0.631 175.301 174.700 -0.050 0.000 1.020 111 T CA 0.461 62.593 62.100 0.054 0.000 0.938 111 T CB -0.259 68.706 68.868 0.161 0.000 1.049 111 T HN 1.735 nan 8.240 nan 0.000 0.522 112 S N 1.759 117.379 115.700 -0.133 0.000 3.678 112 S HA -0.225 4.245 4.470 0.001 0.000 0.657 112 S C 0.497 174.982 174.600 -0.192 0.000 2.117 112 S CA 0.098 58.184 58.200 -0.190 0.000 2.262 112 S CB -0.680 62.377 63.200 -0.239 0.000 0.326 112 S HN 0.456 nan 8.310 nan 0.000 1.652 113 R N 1.084 121.448 120.500 -0.228 0.000 2.313 113 R HA 0.361 4.701 4.340 0.001 0.000 0.199 113 R C 2.399 178.480 176.300 -0.365 0.000 0.958 113 R CA 0.996 56.945 56.100 -0.252 0.000 1.047 113 R CB -1.781 28.401 30.300 -0.197 0.000 0.955 113 R HN 0.829 nan 8.270 nan 0.000 0.481 114 A N 0.406 122.938 122.820 -0.481 0.000 2.019 114 A HA 0.013 4.334 4.320 0.001 0.000 0.219 114 A C 0.239 177.394 177.584 -0.714 0.000 1.164 114 A CA 1.059 52.679 52.037 -0.694 0.000 0.644 114 A CB -0.042 18.368 19.000 -0.982 0.000 0.805 114 A HN 0.104 nan 8.150 nan 0.000 0.449 115 F N -3.970 115.905 119.950 -0.124 0.000 2.640 115 F HA 0.607 5.135 4.527 0.001 0.000 0.324 115 F C -0.534 175.212 175.800 -0.090 0.000 1.077 115 F CA -1.978 55.989 58.000 -0.054 0.000 0.965 115 F CB 0.482 39.485 39.000 0.005 0.000 1.351 115 F HN -0.018 nan 8.300 nan 0.000 0.487 116 Y N 0.804 121.224 120.300 0.199 0.000 2.301 116 Y HA 0.335 4.886 4.550 0.001 0.000 0.325 116 Y C 0.326 176.281 175.900 0.092 0.000 1.203 116 Y CA -0.572 57.592 58.100 0.106 0.000 1.255 116 Y CB 0.785 39.289 38.460 0.074 0.000 1.232 116 Y HN 0.598 nan 8.280 nan 0.000 0.501 117 N N -0.324 118.508 118.700 0.219 0.000 2.459 117 N HA 0.195 4.935 4.740 0.001 0.000 0.288 117 N C -0.095 175.495 175.510 0.134 0.000 1.186 117 N CA -0.751 52.384 53.050 0.141 0.000 0.917 117 N CB 0.721 39.258 38.487 0.084 0.000 1.219 117 N HN 0.644 nan 8.380 nan 0.000 0.525 118 N N -0.403 118.346 118.700 0.083 0.000 2.463 118 N HA -0.064 4.676 4.740 0.001 0.000 0.181 118 N C 0.273 175.821 175.510 0.063 0.000 1.078 118 N CA 0.118 53.206 53.050 0.063 0.000 0.902 118 N CB 0.190 38.698 38.487 0.035 0.000 0.970 118 N HN 0.268 nan 8.380 nan 0.000 0.451 119 V N 0.123 120.074 119.914 0.062 0.000 2.685 119 V HA 0.008 4.129 4.120 0.001 0.000 0.244 119 V C 2.160 178.314 176.094 0.100 0.000 1.054 119 V CA 0.324 62.659 62.300 0.057 0.000 1.076 119 V CB -0.390 31.445 31.823 0.019 0.000 0.725 119 V HN 0.250 nan 8.190 nan 0.000 0.467 120 L N 2.138 123.429 121.223 0.114 0.000 1.990 120 L HA -0.114 4.227 4.340 0.001 0.000 0.213 120 L C 2.341 179.334 176.870 0.205 0.000 1.072 120 L CA 2.663 57.605 54.840 0.170 0.000 0.755 120 L CB -1.394 40.754 42.059 0.149 0.000 0.889 120 L HN 0.288 nan 8.230 nan 0.000 0.432 121 G N -1.382 107.513 108.800 0.159 0.000 2.442 121 G HA2 -0.343 3.617 3.960 0.001 0.000 0.219 121 G HA3 -0.343 3.617 3.960 0.001 0.000 0.219 121 G C 1.511 176.480 174.900 0.114 0.000 1.141 121 G CA 0.864 46.042 45.100 0.129 0.000 0.763 121 G HN 0.595 nan 8.290 nan 0.000 0.554 122 E N -0.752 119.520 120.200 0.120 0.000 2.072 122 E HA -0.182 4.169 4.350 0.001 0.000 0.191 122 E C 2.074 178.768 176.600 0.157 0.000 0.985 122 E CA 0.811 57.278 56.400 0.112 0.000 0.801 122 E CB -0.325 29.425 29.700 0.084 0.000 0.750 122 E HN 0.513 nan 8.360 nan 0.000 0.452 123 Y N 1.676 122.012 120.300 0.060 0.000 2.181 123 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 123 Y C 1.812 177.797 175.900 0.142 0.000 1.146 123 Y CA 2.160 60.311 58.100 0.085 0.000 1.164 123 Y CB -0.158 38.330 38.460 0.047 0.000 0.982 123 Y HN 0.078 nan 8.280 nan 0.000 0.515 124 E N 0.027 120.196 120.200 -0.051 0.000 2.058 124 E HA -0.277 4.073 4.350 0.001 0.000 0.194 124 E C 2.166 178.716 176.600 -0.084 0.000 0.997 124 E CA 1.461 57.781 56.400 -0.133 0.000 0.801 124 E CB -0.242 29.474 29.700 0.027 0.000 0.746 124 E HN 0.669 nan 8.360 nan 0.000 0.450 125 E N 0.183 120.384 120.200 0.001 0.000 2.077 125 E HA -0.243 4.108 4.350 0.001 0.000 0.193 125 E C 1.963 178.563 176.600 -0.000 0.000 0.989 125 E CA 0.969 57.376 56.400 0.011 0.000 0.800 125 E CB -0.167 29.557 29.700 0.040 0.000 0.746 125 E HN 0.288 nan 8.360 nan 0.000 0.452 126 Y N 1.008 121.251 120.300 -0.094 0.000 2.070 126 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 126 Y C 2.182 177.996 175.900 -0.144 0.000 1.148 126 Y CA 2.159 60.200 58.100 -0.099 0.000 1.125 126 Y CB -0.299 38.130 38.460 -0.051 0.000 0.975 126 Y HN 0.122 nan 8.280 nan 0.000 0.492 127 I N -0.358 120.144 120.570 -0.114 0.000 2.315 127 I HA -0.281 3.889 4.170 0.001 0.000 0.248 127 I C 2.349 178.441 176.117 -0.043 0.000 1.117 127 I CA 1.912 63.144 61.300 -0.113 0.000 1.404 127 I CB -0.417 37.450 38.000 -0.221 0.000 1.071 127 I HN 0.548 nan 8.210 nan 0.000 0.419 128 T N -1.672 112.837 114.554 -0.075 0.000 2.746 128 T HA -0.212 4.138 4.350 0.001 0.000 0.267 128 T C 1.880 176.547 174.700 -0.055 0.000 1.039 128 T CA 1.206 63.303 62.100 -0.005 0.000 1.142 128 T CB -0.411 68.461 68.868 0.007 0.000 0.866 128 T HN 0.313 nan 8.240 nan 0.000 0.444 129 K N 0.574 120.889 120.400 -0.141 0.000 2.148 129 K HA 0.207 4.527 4.320 0.001 0.000 0.204 129 K C 2.340 178.743 176.600 -0.328 0.000 1.050 129 K CA 0.681 56.848 56.287 -0.199 0.000 0.942 129 K CB -0.327 32.060 32.500 -0.188 0.000 0.724 129 K HN 0.279 nan 8.250 nan 0.000 0.446 130 L N -0.122 120.812 121.223 -0.482 0.000 2.017 130 L HA -0.151 4.189 4.340 0.001 0.000 0.208 130 L C 1.514 177.889 176.870 -0.824 0.000 1.073 130 L CA 1.695 56.062 54.840 -0.788 0.000 0.745 130 L CB -0.028 41.388 42.059 -1.073 0.000 0.894 130 L HN 0.148 nan 8.230 nan 0.000 0.432 131 F N -0.906 118.849 119.950 -0.326 0.000 2.749 131 F HA 0.142 4.669 4.527 0.001 0.000 0.300 131 F C 1.190 176.881 175.800 -0.180 0.000 1.103 131 F CA 0.092 57.978 58.000 -0.190 0.000 1.342 131 F CB -0.289 38.691 39.000 -0.033 0.000 1.098 131 F HN 0.204 nan 8.300 nan 0.000 0.586 132 N N 0.573 119.212 118.700 -0.102 0.000 2.746 132 N HA -0.251 4.490 4.740 0.001 0.000 0.250 132 N C -1.284 173.955 175.510 -0.452 0.000 1.055 132 N CA -0.032 52.873 53.050 -0.241 0.000 0.699 132 N CB -1.021 37.291 38.487 -0.291 0.000 0.919 132 N HN 0.265 nan 8.380 nan 0.000 0.548 133 Y N -0.786 119.451 120.300 -0.105 0.000 2.562 133 Y HA 0.317 4.867 4.550 0.000 0.000 0.343 133 Y C 1.495 177.336 175.900 -0.098 0.000 1.025 133 Y CA -0.641 57.359 58.100 -0.168 0.000 1.082 133 Y CB 0.840 39.215 38.460 -0.142 0.000 1.264 133 Y HN 0.124 nan 8.280 nan 0.000 0.478 134 H N 0.089 119.218 119.070 0.098 0.000 2.353 134 H HA -0.001 4.555 4.556 0.001 0.000 0.300 134 H C -0.227 175.126 175.328 0.041 0.000 1.090 134 H CA 1.254 57.328 56.048 0.044 0.000 1.327 134 H CB 0.318 30.102 29.762 0.036 0.000 1.383 134 H HN 0.297 nan 8.280 nan 0.000 0.508 135 K N 0.187 120.688 120.400 0.168 0.000 2.512 135 K HA 0.505 4.825 4.320 0.001 0.000 0.263 135 K C -1.688 174.926 176.600 0.024 0.000 0.966 135 K CA -0.763 55.576 56.287 0.087 0.000 0.851 135 K CB 3.764 36.318 32.500 0.090 0.000 1.395 135 K HN -0.142 nan 8.250 nan 0.000 0.440 136 V N 2.628 122.548 119.914 0.009 0.000 2.735 136 V HA 0.501 4.621 4.120 0.001 0.000 0.310 136 V C -1.822 174.290 176.094 0.031 0.000 1.061 136 V CA -0.930 61.361 62.300 -0.015 0.000 0.913 136 V CB 1.865 33.661 31.823 -0.045 0.000 1.005 136 V HN 0.534 nan 8.190 nan 0.000 0.428 137 L N 9.418 130.658 121.223 0.029 0.000 2.316 137 L HA 0.761 5.102 4.340 0.001 0.000 0.280 137 L C -2.655 174.274 176.870 0.099 0.000 1.006 137 L CA -2.499 52.383 54.840 0.071 0.000 0.836 137 L CB 1.542 43.632 42.059 0.052 0.000 1.221 137 L HN 0.481 nan 8.230 nan 0.000 0.418 138 P HA 0.354 nan 4.420 nan 0.000 0.281 138 P C -0.859 176.524 177.300 0.138 0.000 1.252 138 P CA -0.346 62.852 63.100 0.164 0.000 0.778 138 P CB 1.567 33.383 31.700 0.193 0.000 0.895 139 M N 2.381 122.057 119.600 0.127 0.000 2.812 139 M HA 0.317 4.797 4.480 0.001 0.000 0.285 139 M C 1.230 177.602 176.300 0.119 0.000 1.216 139 M CA -0.764 54.609 55.300 0.123 0.000 0.749 139 M CB 1.020 33.693 32.600 0.123 0.000 1.756 139 M HN 0.219 nan 8.290 nan 0.000 0.439 140 N N -0.077 118.690 118.700 0.113 0.000 2.513 140 N HA 0.059 4.799 4.740 0.001 0.000 0.196 140 N C 0.414 175.971 175.510 0.078 0.000 1.041 140 N CA 0.751 53.868 53.050 0.111 0.000 0.916 140 N CB 0.284 38.832 38.487 0.102 0.000 1.172 140 N HN 0.774 nan 8.380 nan 0.000 0.444 141 T N -2.395 112.196 114.554 0.062 0.000 2.952 141 T HA 0.533 4.884 4.350 0.001 0.000 0.286 141 T C 1.354 176.095 174.700 0.068 0.000 1.024 141 T CA -0.491 61.640 62.100 0.051 0.000 1.029 141 T CB 1.974 70.859 68.868 0.028 0.000 1.094 141 T HN 0.104 nan 8.240 nan 0.000 0.515 142 G N 0.068 108.910 108.800 0.071 0.000 2.446 142 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 142 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 142 G C 1.478 176.443 174.900 0.108 0.000 1.168 142 G CA 0.867 46.019 45.100 0.085 0.000 0.771 142 G HN 0.717 nan 8.290 nan 0.000 0.551 143 V N 0.449 120.417 119.914 0.089 0.000 2.490 143 V HA -0.125 3.995 4.120 0.001 0.000 0.250 143 V C 2.612 178.813 176.094 0.178 0.000 1.061 143 V CA 2.589 64.963 62.300 0.122 0.000 1.064 143 V CB -0.292 31.507 31.823 -0.041 0.000 0.670 143 V HN 0.552 nan 8.190 nan 0.000 0.461 144 E N -0.119 120.152 120.200 0.117 0.000 2.110 144 E HA -0.159 4.191 4.350 0.001 0.000 0.193 144 E C 2.278 178.960 176.600 0.137 0.000 0.988 144 E CA 1.236 57.713 56.400 0.128 0.000 0.804 144 E CB -0.314 29.445 29.700 0.098 0.000 0.745 144 E HN 0.707 nan 8.360 nan 0.000 0.458 145 A N 1.010 123.892 122.820 0.104 0.000 1.898 145 A HA -0.084 4.236 4.320 0.001 0.000 0.216 145 A C 2.401 179.992 177.584 0.012 0.000 1.181 145 A CA 1.632 53.699 52.037 0.051 0.000 0.620 145 A CB -1.038 17.975 19.000 0.022 0.000 0.819 145 A HN 0.364 nan 8.150 nan 0.000 0.442 146 G N -0.398 108.442 108.800 0.067 0.000 2.418 146 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 146 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 146 G C 1.400 176.262 174.900 -0.064 0.000 1.158 146 G CA 0.943 46.003 45.100 -0.067 0.000 0.771 146 G HN 0.510 nan 8.290 nan 0.000 0.545 147 E N 0.399 120.764 120.200 0.276 0.000 2.070 147 E HA -0.140 4.210 4.350 0.001 0.000 0.197 147 E C 2.773 179.421 176.600 0.081 0.000 1.004 147 E CA 1.708 58.264 56.400 0.260 0.000 0.805 147 E CB -0.725 29.138 29.700 0.270 0.000 0.744 147 E HN 0.358 nan 8.360 nan 0.000 0.451 148 T N 1.363 115.935 114.554 0.029 0.000 2.720 148 T HA -0.145 4.205 4.350 0.001 0.000 0.268 148 T C 1.990 176.595 174.700 -0.158 0.000 1.037 148 T CA 1.567 63.585 62.100 -0.137 0.000 1.144 148 T CB -0.261 68.560 68.868 -0.079 0.000 0.864 148 T HN 0.295 nan 8.240 nan 0.000 0.444 149 A N 0.515 123.244 122.820 -0.151 0.000 1.933 149 A HA -0.124 4.197 4.320 0.001 0.000 0.218 149 A C 2.703 180.181 177.584 -0.177 0.000 1.175 149 A CA 1.485 53.403 52.037 -0.198 0.000 0.628 149 A CB -1.295 17.547 19.000 -0.264 0.000 0.814 149 A HN 0.636 nan 8.150 nan 0.000 0.444 150 C N -0.703 118.507 119.300 -0.150 0.000 2.446 150 C HA -0.056 4.404 4.460 0.001 0.000 0.277 150 C C 2.720 177.725 174.990 0.024 0.000 1.275 150 C CA 1.242 60.230 59.018 -0.050 0.000 1.727 150 C CB -0.998 26.786 27.740 0.072 0.000 2.010 150 C HN 0.617 nan 8.230 nan 0.000 0.486 151 K N 0.192 120.595 120.400 0.006 0.000 2.026 151 K HA -0.126 4.194 4.320 0.001 0.000 0.208 151 K C 1.904 178.505 176.600 0.001 0.000 1.048 151 K CA 1.036 57.329 56.287 0.010 0.000 0.929 151 K CB -0.360 32.098 32.500 -0.070 0.000 0.713 151 K HN 0.219 nan 8.250 nan 0.000 0.439 152 L N 1.197 122.386 121.223 -0.056 0.000 1.989 152 L HA -0.189 4.152 4.340 0.001 0.000 0.211 152 L C 2.414 179.305 176.870 0.036 0.000 1.071 152 L CA 1.919 56.743 54.840 -0.027 0.000 0.749 152 L CB -1.292 40.710 42.059 -0.095 0.000 0.890 152 L HN 0.180 nan 8.230 nan 0.000 0.431 153 A N -0.823 121.987 122.820 -0.017 0.000 1.883 153 A HA -0.255 4.066 4.320 0.001 0.000 0.217 153 A C 2.455 180.096 177.584 0.094 0.000 1.186 153 A CA 1.912 53.961 52.037 0.019 0.000 0.624 153 A CB -0.495 18.465 19.000 -0.066 0.000 0.822 153 A HN 0.404 nan 8.150 nan 0.000 0.444 154 R N -0.892 119.631 120.500 0.038 0.000 2.070 154 R HA -0.145 4.195 4.340 0.001 0.000 0.233 154 R C 2.378 178.640 176.300 -0.063 0.000 1.137 154 R CA 1.780 57.843 56.100 -0.062 0.000 0.945 154 R CB -0.267 30.099 30.300 0.110 0.000 0.845 154 R HN 0.448 nan 8.270 nan 0.000 0.430 155 K N -0.007 120.477 120.400 0.138 0.000 2.057 155 K HA -0.201 4.120 4.320 0.001 0.000 0.207 155 K C 1.663 178.369 176.600 0.175 0.000 1.049 155 K CA 1.480 57.892 56.287 0.209 0.000 0.931 155 K CB -0.353 32.249 32.500 0.171 0.000 0.714 155 K HN 0.273 nan 8.250 nan 0.000 0.440 156 W N 0.428 121.716 121.300 -0.019 0.000 2.381 156 W HA -0.028 4.632 4.660 0.000 0.000 0.301 156 W C 1.797 178.283 176.519 -0.054 0.000 1.205 156 W CA 2.005 59.335 57.345 -0.024 0.000 1.285 156 W CB -0.712 28.728 29.460 -0.034 0.000 1.133 156 W HN 0.136 nan 8.180 nan 0.000 0.521 157 G N -0.188 108.627 108.800 0.025 0.000 2.476 157 G HA2 -0.368 3.592 3.960 0.001 0.000 0.218 157 G HA3 -0.368 3.592 3.960 0.001 0.000 0.218 157 G C 1.132 175.820 174.900 -0.354 0.000 1.164 157 G CA 1.536 46.468 45.100 -0.279 0.000 0.768 157 G HN 0.384 nan 8.290 nan 0.000 0.560 158 Y N 1.086 121.349 120.300 -0.062 0.000 2.243 158 Y HA 0.029 4.580 4.550 0.000 0.000 0.293 158 Y C 3.248 179.072 175.900 -0.126 0.000 1.124 158 Y CA 1.415 59.468 58.100 -0.078 0.000 1.159 158 Y CB -0.808 37.641 38.460 -0.018 0.000 1.008 158 Y HN 0.314 nan 8.280 nan 0.000 0.527 159 T N -4.294 110.265 114.554 0.007 0.000 3.057 159 T HA 0.128 4.478 4.350 0.001 0.000 0.254 159 T C 1.473 176.084 174.700 -0.147 0.000 1.094 159 T CA 0.858 62.938 62.100 -0.034 0.000 1.088 159 T CB -0.509 68.374 68.868 0.025 0.000 0.934 159 T HN 0.069 nan 8.240 nan 0.000 0.497 160 V N 0.532 120.233 119.914 -0.355 0.000 3.001 160 V HA 0.303 4.423 4.120 0.001 0.000 0.228 160 V C 2.496 178.255 176.094 -0.558 0.000 1.204 160 V CA 0.458 62.475 62.300 -0.471 0.000 1.247 160 V CB -0.084 31.346 31.823 -0.656 0.000 1.093 160 V HN 0.254 nan 8.190 nan 0.000 0.504 161 K N 0.634 120.471 120.400 -0.938 0.000 2.103 161 K HA -0.066 4.254 4.320 0.001 0.000 0.207 161 K C 1.305 177.718 176.600 -0.313 0.000 1.048 161 K CA 1.618 57.514 56.287 -0.652 0.000 0.930 161 K CB -0.208 31.820 32.500 -0.786 0.000 0.716 161 K HN 0.670 nan 8.250 nan 0.000 0.444 162 G N 0.302 108.951 108.800 -0.253 0.000 2.131 162 G HA2 -0.188 3.773 3.960 0.001 0.000 0.201 162 G HA3 -0.188 3.773 3.960 0.001 0.000 0.201 162 G C 0.007 174.878 174.900 -0.048 0.000 1.000 162 G CA 0.011 45.041 45.100 -0.116 0.000 0.680 162 G HN 0.235 nan 8.290 nan 0.000 0.514 163 I N 0.905 121.453 120.570 -0.036 0.000 2.752 163 I HA 0.117 4.287 4.170 0.001 0.000 0.287 163 I C 1.221 177.443 176.117 0.174 0.000 1.188 163 I CA 0.052 61.383 61.300 0.052 0.000 1.427 163 I CB 0.834 38.843 38.000 0.014 0.000 1.365 163 I HN 0.336 nan 8.210 nan 0.000 0.585 164 Q N 5.967 125.835 119.800 0.113 0.000 2.311 164 Q HA 0.082 4.423 4.340 0.001 0.000 0.272 164 Q C -0.645 175.366 176.000 0.018 0.000 1.012 164 Q CA -0.282 55.546 55.803 0.041 0.000 0.891 164 Q CB 0.629 29.369 28.738 0.004 0.000 1.201 164 Q HN 0.404 nan 8.270 nan 0.000 0.391 165 K N 3.476 123.666 120.400 -0.351 0.000 2.416 165 K HA -0.003 4.317 4.320 0.001 0.000 0.283 165 K C -1.118 175.163 176.600 -0.532 0.000 1.037 165 K CA 0.299 56.008 56.287 -0.964 0.000 0.995 165 K CB 0.447 32.070 32.500 -1.461 0.000 0.938 165 K HN 0.519 nan 8.250 nan 0.000 0.475 166 Y N 2.514 122.752 120.300 -0.104 0.000 2.638 166 Y HA 0.163 4.713 4.550 0.000 0.000 0.367 166 Y C 0.506 176.508 175.900 0.171 0.000 1.001 166 Y CA -0.442 57.620 58.100 -0.063 0.000 1.133 166 Y CB 0.630 39.047 38.460 -0.071 0.000 1.199 166 Y HN 0.474 nan 8.280 nan 0.000 0.642 167 K N 0.406 121.025 120.400 0.365 0.000 2.358 167 K HA 0.382 4.702 4.320 0.001 0.000 0.197 167 K C 0.781 177.527 176.600 0.244 0.000 1.025 167 K CA -0.119 56.318 56.287 0.250 0.000 1.104 167 K CB 0.614 33.210 32.500 0.159 0.000 0.855 167 K HN 0.381 nan 8.250 nan 0.000 0.531 168 A N 2.302 125.312 122.820 0.316 0.000 2.511 168 A HA 0.090 4.410 4.320 0.001 0.000 0.242 168 A C -0.089 177.585 177.584 0.149 0.000 1.069 168 A CA 0.325 52.423 52.037 0.103 0.000 0.763 168 A CB 0.274 19.137 19.000 -0.229 0.000 1.001 168 A HN 0.030 nan 8.150 nan 0.000 0.498 169 K N 1.771 122.244 120.400 0.121 0.000 2.259 169 K HA 0.657 4.977 4.320 0.001 0.000 0.249 169 K C -1.159 175.525 176.600 0.140 0.000 0.942 169 K CA -0.370 56.018 56.287 0.168 0.000 0.816 169 K CB 2.128 34.710 32.500 0.136 0.000 1.155 169 K HN 0.636 nan 8.250 nan 0.000 0.428 170 I N 1.781 122.473 120.570 0.203 0.000 2.465 170 I HA 0.257 4.427 4.170 0.001 0.000 0.291 170 I C -0.391 175.686 176.117 -0.067 0.000 1.014 170 I CA -1.268 60.018 61.300 -0.024 0.000 1.093 170 I CB 2.083 39.994 38.000 -0.149 0.000 1.267 170 I HN 0.102 nan 8.210 nan 0.000 0.431 171 V N 6.285 126.100 119.914 -0.165 0.000 2.481 171 V HA 0.461 4.582 4.120 0.001 0.000 0.286 171 V C -0.472 175.509 176.094 -0.189 0.000 1.042 171 V CA -0.324 61.983 62.300 0.011 0.000 0.928 171 V CB 1.315 33.199 31.823 0.101 0.000 0.986 171 V HN 0.392 nan 8.190 nan 0.000 0.462 172 F N 1.563 121.638 119.950 0.209 0.000 2.593 172 F HA 0.796 5.324 4.527 0.000 0.000 0.320 172 F C 0.436 176.408 175.800 0.286 0.000 1.060 172 F CA -0.830 57.254 58.000 0.139 0.000 0.940 172 F CB 1.739 40.759 39.000 0.034 0.000 1.268 172 F HN 0.534 nan 8.300 nan 0.000 0.475 173 A N 1.100 124.188 122.820 0.446 0.000 2.309 173 A HA 0.749 5.069 4.320 0.001 0.000 0.298 173 A C -0.222 177.519 177.584 0.261 0.000 1.165 173 A CA -0.471 51.812 52.037 0.411 0.000 0.821 173 A CB 0.237 19.545 19.000 0.513 0.000 1.102 173 A HN 1.004 nan 8.150 nan 0.000 0.500 174 A N 1.095 124.045 122.820 0.216 0.000 2.540 174 A HA 0.463 4.783 4.320 0.001 0.000 0.239 174 A C 1.583 179.219 177.584 0.087 0.000 1.061 174 A CA 0.926 53.047 52.037 0.139 0.000 0.758 174 A CB -0.601 18.470 19.000 0.119 0.000 0.991 174 A HN 2.747 nan 8.150 nan 0.000 0.502 175 G N 1.691 110.533 108.800 0.071 0.000 2.195 175 G HA2 -0.297 3.663 3.960 0.001 0.000 0.246 175 G HA3 -0.297 3.663 3.960 0.001 0.000 0.246 175 G C 0.175 175.103 174.900 0.046 0.000 0.984 175 G CA 0.546 45.669 45.100 0.037 0.000 0.633 175 G HN 1.840 nan 8.290 nan 0.000 0.525 176 N N -0.635 118.113 118.700 0.080 0.000 2.395 176 N HA 0.430 5.171 4.740 0.001 0.000 0.246 176 N C -0.472 175.171 175.510 0.222 0.000 1.246 176 N CA 0.113 53.248 53.050 0.142 0.000 0.879 176 N CB 0.500 39.117 38.487 0.216 0.000 1.098 176 N HN 0.548 nan 8.380 nan 0.000 0.444 177 F N 2.456 122.469 119.950 0.104 0.000 2.585 177 F HA 0.405 4.933 4.527 0.000 0.000 0.319 177 F C -0.989 174.929 175.800 0.198 0.000 1.165 177 F CA -0.872 57.173 58.000 0.075 0.000 0.949 177 F CB 1.099 40.112 39.000 0.021 0.000 1.218 177 F HN 0.767 nan 8.300 nan 0.000 0.453 178 W N 5.034 125.864 121.300 -0.783 0.000 1.686 178 W HA 0.659 5.319 4.660 0.000 0.000 0.263 178 W C -0.121 175.992 176.519 -0.675 0.000 0.860 178 W CA -0.495 56.517 57.345 -0.554 0.000 1.635 178 W CB 0.018 29.338 29.460 -0.234 0.000 0.998 178 W HN 1.007 nan 8.180 nan 0.000 0.464 179 G N 1.959 109.927 108.800 -1.387 0.000 2.316 179 G HA2 -0.057 3.903 3.960 0.001 0.000 0.349 179 G HA3 -0.057 3.903 3.960 0.001 0.000 0.349 179 G C -0.268 174.206 174.900 -0.710 0.000 1.274 179 G CA -0.680 43.924 45.100 -0.827 0.000 1.018 179 G HN -0.004 nan 8.290 nan 0.000 0.486 180 R N 0.377 120.627 120.500 -0.416 0.000 2.616 180 R HA 0.268 4.608 4.340 0.001 0.000 0.427 180 R C 1.148 177.266 176.300 -0.304 0.000 1.030 180 R CA 0.616 56.526 56.100 -0.317 0.000 1.133 180 R CB 0.116 30.308 30.300 -0.179 0.000 1.444 180 R HN 1.016 nan 8.270 nan 0.000 0.578 181 T N -1.751 112.608 114.554 -0.325 0.000 2.748 181 T HA 0.091 4.441 4.350 0.001 0.000 0.304 181 T C 1.624 176.186 174.700 -0.230 0.000 1.041 181 T CA -0.601 61.355 62.100 -0.239 0.000 1.033 181 T CB 1.034 69.795 68.868 -0.178 0.000 0.995 181 T HN -0.189 nan 8.240 nan 0.000 0.536 182 L N 1.216 122.357 121.223 -0.137 0.000 2.043 182 L HA -0.075 4.265 4.340 0.001 0.000 0.212 182 L C 2.982 179.846 176.870 -0.010 0.000 1.075 182 L CA 1.715 56.519 54.840 -0.061 0.000 0.752 182 L CB -1.806 40.229 42.059 -0.040 0.000 0.891 182 L HN 0.870 nan 8.230 nan 0.000 0.432 183 S N -0.758 114.939 115.700 -0.005 0.000 2.368 183 S HA -0.119 4.351 4.470 0.001 0.000 0.224 183 S C 2.125 176.729 174.600 0.007 0.000 1.029 183 S CA 0.991 59.285 58.200 0.158 0.000 0.988 183 S CB -0.324 63.072 63.200 0.325 0.000 0.838 183 S HN 0.525 nan 8.310 nan 0.000 0.462 184 A N 2.296 124.759 122.820 -0.596 0.000 1.902 184 A HA -0.084 4.236 4.320 0.001 0.000 0.217 184 A C 2.138 179.290 177.584 -0.720 0.000 1.181 184 A CA 1.599 52.804 52.037 -1.387 0.000 0.623 184 A CB -0.890 17.091 19.000 -1.699 0.000 0.818 184 A HN 0.670 nan 8.150 nan 0.000 0.443 185 I N -3.142 117.204 120.570 -0.373 0.000 2.676 185 I HA -0.068 4.102 4.170 0.001 0.000 0.259 185 I C 1.813 177.876 176.117 -0.091 0.000 1.194 185 I CA 1.580 62.789 61.300 -0.151 0.000 1.473 185 I CB -0.443 37.564 38.000 0.012 0.000 1.096 185 I HN 0.080 nan 8.210 nan 0.000 0.443 186 S N 1.565 117.262 115.700 -0.006 0.000 2.442 186 S HA -0.110 4.360 4.470 0.001 0.000 0.236 186 S C 1.953 176.513 174.600 -0.067 0.000 1.007 186 S CA 1.613 59.817 58.200 0.006 0.000 0.965 186 S CB -0.305 63.022 63.200 0.212 0.000 0.773 186 S HN 0.813 nan 8.310 nan 0.000 0.504 187 S N 0.016 115.638 115.700 -0.130 0.000 2.540 187 S HA 0.252 4.722 4.470 0.001 0.000 0.218 187 S C 0.574 175.031 174.600 -0.238 0.000 0.977 187 S CA -0.441 57.570 58.200 -0.315 0.000 0.918 187 S CB 0.127 62.677 63.200 -1.084 0.000 0.806 187 S HN 0.201 nan 8.310 nan 0.000 0.496 188 S N 1.973 117.558 115.700 -0.193 0.000 2.584 188 S HA 0.364 4.835 4.470 0.001 0.000 0.273 188 S C 1.182 175.780 174.600 -0.004 0.000 1.311 188 S CA 0.128 58.298 58.200 -0.049 0.000 1.034 188 S CB 0.964 64.189 63.200 0.042 0.000 0.939 188 S HN 0.550 nan 8.310 nan 0.000 0.513 189 T N 0.236 114.845 114.554 0.092 0.000 3.086 189 T HA 0.171 4.521 4.350 0.001 0.000 0.250 189 T C 0.104 174.953 174.700 0.248 0.000 1.074 189 T CA -0.261 61.929 62.100 0.150 0.000 0.988 189 T CB -0.145 68.781 68.868 0.097 0.000 0.988 189 T HN 0.518 nan 8.240 nan 0.000 0.530 190 D N 2.635 123.171 120.400 0.226 0.000 2.339 190 D HA 0.285 4.925 4.640 0.001 0.000 0.241 190 D C -1.743 174.532 176.300 -0.041 0.000 1.183 190 D CA -2.665 51.404 54.000 0.115 0.000 0.859 190 D CB 1.833 42.689 40.800 0.093 0.000 1.067 190 D HN -0.009 nan 8.370 nan 0.000 0.484 191 P HA -0.101 nan 4.420 nan 0.000 0.218 191 P C 1.200 178.208 177.300 -0.486 0.000 1.148 191 P CA 1.039 63.692 63.100 -0.744 0.000 0.822 191 P CB 0.255 31.722 31.700 -0.388 0.000 0.784 192 T N -0.778 113.644 114.554 -0.220 0.000 2.833 192 T HA -0.141 4.209 4.350 0.001 0.000 0.269 192 T C 1.953 176.656 174.700 0.005 0.000 1.054 192 T CA 1.906 63.941 62.100 -0.108 0.000 1.135 192 T CB -0.708 68.113 68.868 -0.079 0.000 0.869 192 T HN 0.292 nan 8.240 nan 0.000 0.466 193 S N 1.151 116.864 115.700 0.022 0.000 2.414 193 S HA -0.064 4.407 4.470 0.001 0.000 0.227 193 S C 1.951 176.727 174.600 0.294 0.000 1.022 193 S CA 0.769 59.049 58.200 0.134 0.000 0.958 193 S CB -0.446 62.824 63.200 0.116 0.000 0.797 193 S HN 0.784 nan 8.310 nan 0.000 0.493 194 Y N 0.185 120.612 120.300 0.211 0.000 2.535 194 Y HA 0.471 5.021 4.550 0.000 0.000 0.264 194 Y C 0.263 176.390 175.900 0.379 0.000 1.087 194 Y CA -0.787 57.497 58.100 0.306 0.000 1.285 194 Y CB -0.626 37.804 38.460 -0.050 0.000 1.200 194 Y HN 0.079 nan 8.280 nan 0.000 0.514 195 D N 1.869 122.193 120.400 -0.126 0.000 2.450 195 D HA 0.278 4.919 4.640 0.001 0.000 0.247 195 D C 1.349 177.514 176.300 -0.225 0.000 1.162 195 D CA 1.881 55.816 54.000 -0.109 0.000 0.879 195 D CB 0.829 41.462 40.800 -0.278 0.000 1.163 195 D HN 0.762 nan 8.370 nan 0.000 0.472 196 G N 3.160 111.874 108.800 -0.143 0.000 2.176 196 G HA2 -0.292 3.668 3.960 0.001 0.000 0.253 196 G HA3 -0.292 3.668 3.960 0.001 0.000 0.253 196 G C 0.584 175.244 174.900 -0.399 0.000 0.979 196 G CA 0.219 45.113 45.100 -0.344 0.000 0.641 196 G HN 0.466 nan 8.290 nan 0.000 0.530 197 F N 1.267 121.267 119.950 0.083 0.000 2.706 197 F HA 0.479 5.006 4.527 0.001 0.000 0.313 197 F C 1.815 177.483 175.800 -0.221 0.000 1.096 197 F CA -0.427 57.579 58.000 0.010 0.000 1.219 197 F CB 0.323 39.391 39.000 0.112 0.000 1.051 197 F HN 0.331 nan 8.300 nan 0.000 0.568 198 G N 0.898 109.431 108.800 -0.445 0.000 2.535 198 G HA2 0.427 4.387 3.960 0.001 0.000 0.282 198 G HA3 0.427 4.387 3.960 0.001 0.000 0.282 198 G C -1.907 172.680 174.900 -0.523 0.000 1.350 198 G CA -0.786 43.574 45.100 -1.234 0.000 1.039 198 G HN -0.073 nan 8.290 nan 0.000 0.509 199 P HA 0.306 nan 4.420 nan 0.000 0.270 199 P C -1.210 175.716 177.300 -0.623 0.000 1.223 199 P CA -0.100 62.670 63.100 -0.549 0.000 0.785 199 P CB 0.592 32.161 31.700 -0.218 0.000 0.923 200 F N -0.360 119.576 119.950 -0.022 0.000 2.432 200 F HA 0.379 4.907 4.527 0.001 0.000 0.329 200 F C 1.015 176.757 175.800 -0.097 0.000 1.076 200 F CA -1.325 56.647 58.000 -0.048 0.000 1.018 200 F CB 0.664 39.631 39.000 -0.056 0.000 1.201 200 F HN 0.167 nan 8.300 nan 0.000 0.489 201 M N 5.890 125.517 119.600 0.047 0.000 2.303 201 M HA 0.218 4.699 4.480 0.001 0.000 0.350 201 M C -2.392 173.745 176.300 -0.270 0.000 1.518 201 M CA -1.748 53.441 55.300 -0.184 0.000 1.070 201 M CB -0.337 32.051 32.600 -0.354 0.000 1.910 201 M HN 0.218 nan 8.290 nan 0.000 0.458 202 P HA 0.364 nan 4.420 nan 0.000 0.274 202 P C 0.358 177.535 177.300 -0.205 0.000 1.246 202 P CA 0.447 63.467 63.100 -0.133 0.000 0.795 202 P CB 0.605 32.276 31.700 -0.049 0.000 1.006 203 G N -0.660 108.128 108.800 -0.020 0.000 2.141 203 G HA2 -0.185 3.776 3.960 0.001 0.000 0.242 203 G HA3 -0.185 3.776 3.960 0.001 0.000 0.242 203 G C -0.478 174.664 174.900 0.403 0.000 0.982 203 G CA -0.471 44.703 45.100 0.123 0.000 0.662 203 G HN 0.356 nan 8.290 nan 0.000 0.527 204 F N 1.701 121.769 119.950 0.197 0.000 2.427 204 F HA 0.544 5.071 4.527 0.000 0.000 0.348 204 F C -0.038 175.905 175.800 0.239 0.000 1.125 204 F CA -2.055 56.130 58.000 0.309 0.000 0.989 204 F CB 1.561 40.709 39.000 0.246 0.000 1.165 204 F HN -0.090 nan 8.300 nan 0.000 0.442 205 D N 3.353 124.019 120.400 0.444 0.000 2.228 205 D HA 0.573 5.213 4.640 0.001 0.000 0.247 205 D C -0.220 176.267 176.300 0.311 0.000 0.995 205 D CA -0.137 54.032 54.000 0.282 0.000 0.903 205 D CB 2.496 43.407 40.800 0.184 0.000 1.205 205 D HN 0.273 nan 8.370 nan 0.000 0.459 206 I N 1.824 122.520 120.570 0.210 0.000 2.436 206 I HA 0.406 4.577 4.170 0.001 0.000 0.289 206 I C -0.055 176.153 176.117 0.152 0.000 1.010 206 I CA -0.806 60.618 61.300 0.207 0.000 1.098 206 I CB 1.488 39.573 38.000 0.142 0.000 1.266 206 I HN 0.230 nan 8.210 nan 0.000 0.434 207 I N 3.684 124.360 120.570 0.176 0.000 2.957 207 I HA 0.739 4.909 4.170 0.001 0.000 0.310 207 I C -2.753 173.459 176.117 0.158 0.000 1.063 207 I CA -2.795 58.578 61.300 0.122 0.000 1.033 207 I CB 1.808 39.844 38.000 0.061 0.000 1.230 207 I HN 0.171 nan 8.210 nan 0.000 0.447 208 P HA 0.061 nan 4.420 nan 0.000 0.269 208 P C -1.196 176.225 177.300 0.202 0.000 1.209 208 P CA 0.268 63.448 63.100 0.134 0.000 0.776 208 P CB 0.193 31.935 31.700 0.070 0.000 0.876 209 Y N 2.765 123.101 120.300 0.059 0.000 2.357 209 Y HA 0.075 4.626 4.550 0.000 0.000 0.340 209 Y C 1.369 177.169 175.900 -0.166 0.000 1.260 209 Y CA 0.374 58.489 58.100 0.025 0.000 1.425 209 Y CB -0.022 38.446 38.460 0.012 0.000 1.326 209 Y HN 0.518 nan 8.280 nan 0.000 0.580 210 N N 2.480 120.527 118.700 -1.088 0.000 2.735 210 N HA -0.233 4.508 4.740 0.001 0.000 0.248 210 N C -1.882 173.288 175.510 -0.567 0.000 1.083 210 N CA 1.260 53.490 53.050 -1.366 0.000 0.703 210 N CB -1.266 36.712 38.487 -0.847 0.000 1.005 210 N HN 0.639 nan 8.380 nan 0.000 0.550 211 D N 0.073 120.335 120.400 -0.230 0.000 2.330 211 D HA 0.201 4.841 4.640 0.001 0.000 0.249 211 D C 0.822 177.154 176.300 0.054 0.000 1.306 211 D CA -0.582 53.392 54.000 -0.044 0.000 0.956 211 D CB 0.253 41.035 40.800 -0.029 0.000 1.261 211 D HN 0.010 nan 8.370 nan 0.000 0.544 212 L N 4.253 125.522 121.223 0.076 0.000 2.027 212 L HA 0.089 4.429 4.340 0.001 0.000 0.206 212 L C -0.702 176.151 176.870 -0.030 0.000 1.074 212 L CA 1.439 56.299 54.840 0.034 0.000 0.745 212 L CB -1.555 40.529 42.059 0.041 0.000 0.898 212 L HN 0.363 nan 8.230 nan 0.000 0.433 213 P HA -0.170 nan 4.420 nan 0.000 0.216 213 P C 1.525 178.794 177.300 -0.051 0.000 1.150 213 P CA 1.886 64.966 63.100 -0.033 0.000 0.843 213 P CB -0.019 31.668 31.700 -0.022 0.000 0.787 214 A N -0.986 121.804 122.820 -0.050 0.000 1.897 214 A HA -0.141 4.179 4.320 0.001 0.000 0.215 214 A C 2.109 179.622 177.584 -0.118 0.000 1.181 214 A CA 1.209 53.209 52.037 -0.060 0.000 0.620 214 A CB -1.552 17.429 19.000 -0.032 0.000 0.821 214 A HN 0.143 nan 8.150 nan 0.000 0.443 215 L N 0.245 121.366 121.223 -0.170 0.000 2.017 215 L HA -0.146 4.195 4.340 0.001 0.000 0.208 215 L C 2.279 178.999 176.870 -0.251 0.000 1.073 215 L CA 2.688 57.342 54.840 -0.310 0.000 0.745 215 L CB -0.721 41.082 42.059 -0.427 0.000 0.894 215 L HN 0.607 nan 8.230 nan 0.000 0.432 216 E N -0.612 119.483 120.200 -0.175 0.000 2.130 216 E HA -0.324 4.026 4.350 0.001 0.000 0.196 216 E C 2.416 178.908 176.600 -0.180 0.000 0.998 216 E CA 1.463 57.772 56.400 -0.152 0.000 0.806 216 E CB -0.157 29.504 29.700 -0.066 0.000 0.738 216 E HN 0.492 nan 8.360 nan 0.000 0.459 217 R N -0.111 120.310 120.500 -0.132 0.000 2.075 217 R HA -0.083 4.258 4.340 0.001 0.000 0.232 217 R C 2.208 178.431 176.300 -0.128 0.000 1.126 217 R CA 1.280 57.315 56.100 -0.109 0.000 0.963 217 R CB -0.268 29.991 30.300 -0.069 0.000 0.858 217 R HN 0.189 nan 8.270 nan 0.000 0.435 218 A N 1.076 123.811 122.820 -0.142 0.000 1.930 218 A HA -0.042 4.278 4.320 0.001 0.000 0.217 218 A C 2.034 179.522 177.584 -0.160 0.000 1.175 218 A CA 0.914 52.875 52.037 -0.127 0.000 0.627 218 A CB -0.407 18.515 19.000 -0.130 0.000 0.815 218 A HN 0.351 nan 8.150 nan 0.000 0.443 219 L N 0.065 121.137 121.223 -0.252 0.000 2.622 219 L HA -0.098 4.242 4.340 0.001 0.000 0.233 219 L C 1.960 178.591 176.870 -0.398 0.000 1.156 219 L CA 0.208 54.854 54.840 -0.323 0.000 0.866 219 L CB -0.454 41.346 42.059 -0.431 0.000 0.980 219 L HN 0.418 nan 8.230 nan 0.000 0.448 220 Q N -0.256 119.371 119.800 -0.288 0.000 2.291 220 Q HA -0.078 4.262 4.340 0.001 0.000 0.205 220 Q C 0.542 176.491 176.000 -0.085 0.000 0.970 220 Q CA 0.686 56.380 55.803 -0.181 0.000 0.876 220 Q CB -0.324 28.347 28.738 -0.112 0.000 0.935 220 Q HN 0.356 nan 8.270 nan 0.000 0.455 221 D N 1.502 121.860 120.400 -0.071 0.000 2.339 221 D HA 0.041 4.682 4.640 0.001 0.000 0.256 221 D C -1.641 174.656 176.300 -0.005 0.000 1.214 221 D CA -2.071 51.915 54.000 -0.023 0.000 0.877 221 D CB 1.294 42.089 40.800 -0.009 0.000 1.111 221 D HN -0.087 nan 8.370 nan 0.000 0.478 222 P HA -0.083 nan 4.420 nan 0.000 0.225 222 P C 0.546 177.863 177.300 0.029 0.000 1.148 222 P CA 0.583 63.698 63.100 0.025 0.000 0.779 222 P CB 0.349 32.062 31.700 0.023 0.000 0.780 223 N N -0.602 118.117 118.700 0.033 0.000 2.467 223 N HA 0.002 4.743 4.740 0.001 0.000 0.184 223 N C 0.179 175.717 175.510 0.047 0.000 1.106 223 N CA 0.222 53.299 53.050 0.044 0.000 0.892 223 N CB -0.131 38.394 38.487 0.063 0.000 0.969 223 N HN 0.062 nan 8.380 nan 0.000 0.454 224 V N 1.541 121.480 119.914 0.042 0.000 2.479 224 V HA 0.120 4.241 4.120 0.001 0.000 0.281 224 V C 1.279 177.419 176.094 0.076 0.000 1.031 224 V CA -0.048 62.281 62.300 0.048 0.000 1.038 224 V CB 0.974 32.809 31.823 0.019 0.000 0.981 224 V HN 0.180 nan 8.190 nan 0.000 0.478 225 A N 4.279 127.148 122.820 0.081 0.000 2.014 225 A HA 0.750 5.070 4.320 0.001 0.000 0.210 225 A C 0.968 178.625 177.584 0.122 0.000 1.188 225 A CA 0.861 52.997 52.037 0.165 0.000 0.731 225 A CB 0.215 19.282 19.000 0.111 0.000 0.858 225 A HN 1.176 nan 8.150 nan 0.000 0.464 226 A N -1.614 121.218 122.820 0.021 0.000 2.606 226 A HA 0.603 4.923 4.320 0.001 0.000 0.293 226 A C -1.738 175.829 177.584 -0.028 0.000 1.082 226 A CA -0.414 51.598 52.037 -0.042 0.000 0.685 226 A CB 0.684 19.601 19.000 -0.139 0.000 1.284 226 A HN 0.752 nan 8.150 nan 0.000 0.408 227 F N 1.650 121.480 119.950 -0.201 0.000 2.460 227 F HA 0.695 5.223 4.527 0.001 0.000 0.341 227 F C -0.396 175.257 175.800 -0.244 0.000 1.130 227 F CA -1.117 56.736 58.000 -0.244 0.000 0.962 227 F CB 1.597 40.489 39.000 -0.179 0.000 1.171 227 F HN 0.623 nan 8.300 nan 0.000 0.436 228 M N 7.976 127.108 119.600 -0.779 0.000 2.180 228 M HA 0.697 5.178 4.480 0.001 0.000 0.350 228 M C -2.001 173.811 176.300 -0.813 0.000 1.125 228 M CA -0.521 54.328 55.300 -0.752 0.000 1.031 228 M CB 1.238 33.362 32.600 -0.793 0.000 1.623 228 M HN 0.553 nan 8.290 nan 0.000 0.451 229 V N 4.699 124.289 119.914 -0.539 0.000 2.969 229 V HA 0.407 4.527 4.120 0.001 0.000 0.304 229 V C -1.437 174.642 176.094 -0.024 0.000 1.192 229 V CA -0.574 61.534 62.300 -0.320 0.000 0.962 229 V CB 2.817 34.312 31.823 -0.545 0.000 1.045 229 V HN 0.949 nan 8.190 nan 0.000 0.428 230 E N 6.561 126.812 120.200 0.084 0.000 2.259 230 E HA 0.326 4.676 4.350 0.001 0.000 0.281 230 E C -1.897 174.870 176.600 0.280 0.000 1.027 230 E CA -1.572 54.906 56.400 0.129 0.000 0.838 230 E CB 1.696 31.441 29.700 0.074 0.000 1.066 230 E HN 0.512 nan 8.360 nan 0.000 0.401 231 P HA -0.081 nan 4.420 nan 0.000 0.220 231 P C -0.233 177.258 177.300 0.318 0.000 1.148 231 P CA 1.223 64.502 63.100 0.298 0.000 0.803 231 P CB 0.389 32.222 31.700 0.223 0.000 0.782 232 I N -1.096 119.620 120.570 0.244 0.000 2.571 232 I HA 0.184 4.354 4.170 0.001 0.000 0.289 232 I C -0.286 175.894 176.117 0.105 0.000 1.115 232 I CA -0.804 60.618 61.300 0.203 0.000 1.045 232 I CB 2.535 40.609 38.000 0.124 0.000 1.238 232 I HN -0.331 nan 8.210 nan 0.000 0.424 233 Q N 4.009 123.808 119.800 -0.001 0.000 2.344 233 Q HA 0.206 4.547 4.340 0.001 0.000 0.253 233 Q C 1.081 177.070 176.000 -0.020 0.000 1.050 233 Q CA -0.112 55.630 55.803 -0.101 0.000 0.912 233 Q CB 1.667 30.202 28.738 -0.338 0.000 1.258 233 Q HN 0.942 nan 8.270 nan 0.000 0.443 234 G N 2.803 111.612 108.800 0.015 0.000 2.505 234 G HA2 -0.236 3.724 3.960 0.001 0.000 0.214 234 G HA3 -0.236 3.724 3.960 0.001 0.000 0.214 234 G C 1.024 175.906 174.900 -0.030 0.000 1.237 234 G CA 0.272 45.374 45.100 0.003 0.000 0.802 234 G HN 0.499 nan 8.290 nan 0.000 0.549 235 E N 1.105 121.263 120.200 -0.070 0.000 2.265 235 E HA -0.038 4.313 4.350 0.001 0.000 0.196 235 E C 2.606 179.202 176.600 -0.007 0.000 0.996 235 E CA 0.852 57.162 56.400 -0.150 0.000 0.832 235 E CB -0.474 28.993 29.700 -0.388 0.000 0.756 235 E HN 0.381 nan 8.360 nan 0.000 0.491 236 A N 0.143 122.990 122.820 0.046 0.000 2.209 236 A HA 0.248 4.568 4.320 0.001 0.000 0.212 236 A C 1.462 179.129 177.584 0.138 0.000 1.158 236 A CA 1.052 53.156 52.037 0.112 0.000 0.742 236 A CB -0.119 18.878 19.000 -0.005 0.000 0.790 236 A HN 0.254 nan 8.150 nan 0.000 0.472 237 G N -1.683 107.182 108.800 0.108 0.000 2.245 237 G HA2 0.075 4.036 3.960 0.001 0.000 0.130 237 G HA3 0.075 4.036 3.960 0.001 0.000 0.130 237 G C 0.313 175.216 174.900 0.005 0.000 1.040 237 G CA -0.208 44.928 45.100 0.060 0.000 0.713 237 G HN 1.343 nan 8.290 nan 0.000 0.488 238 V N -2.276 117.642 119.914 0.008 0.000 5.949 238 V HA -0.264 3.856 4.120 0.001 0.000 0.287 238 V C 1.084 177.193 176.094 0.025 0.000 0.603 238 V CA 1.038 63.347 62.300 0.014 0.000 0.608 238 V CB -1.636 30.194 31.823 0.012 0.000 0.259 238 V HN 1.282 nan 8.190 nan 0.000 0.742 239 V N 2.257 122.189 119.914 0.030 0.000 2.389 239 V HA 0.318 4.439 4.120 0.001 0.000 0.264 239 V C 0.399 176.597 176.094 0.174 0.000 1.049 239 V CA -0.303 62.042 62.300 0.076 0.000 0.932 239 V CB 1.477 33.337 31.823 0.062 0.000 1.011 239 V HN 0.417 nan 8.190 nan 0.000 0.475 240 V N 8.468 128.456 119.914 0.123 0.000 2.370 240 V HA 0.365 4.485 4.120 0.001 0.000 0.279 240 V C -1.565 174.565 176.094 0.060 0.000 1.029 240 V CA -1.409 60.953 62.300 0.104 0.000 0.870 240 V CB 1.395 33.237 31.823 0.032 0.000 0.984 240 V HN 0.764 nan 8.190 nan 0.000 0.451 241 P HA 0.275 nan 4.420 nan 0.000 0.274 241 P C -0.723 176.515 177.300 -0.102 0.000 1.256 241 P CA -0.544 62.423 63.100 -0.222 0.000 0.795 241 P CB 0.770 32.179 31.700 -0.484 0.000 1.038 242 D N 0.724 121.045 120.400 -0.131 0.000 2.382 242 D HA 0.165 4.806 4.640 0.001 0.000 0.240 242 D C -2.020 174.290 176.300 0.017 0.000 1.146 242 D CA -0.956 53.016 54.000 -0.047 0.000 0.897 242 D CB -0.994 39.776 40.800 -0.050 0.000 1.197 242 D HN 0.211 nan 8.370 nan 0.000 0.432 243 P HA 0.097 nan 4.420 nan 0.000 0.264 243 P C 0.933 178.268 177.300 0.058 0.000 1.183 243 P CA 0.683 63.809 63.100 0.043 0.000 0.763 243 P CB 0.506 32.223 31.700 0.030 0.000 0.807 244 G N 1.771 110.615 108.800 0.073 0.000 2.241 244 G HA2 -0.401 3.559 3.960 0.001 0.000 0.244 244 G HA3 -0.401 3.559 3.960 0.001 0.000 0.244 244 G C 0.965 175.914 174.900 0.081 0.000 0.998 244 G CA 0.350 45.488 45.100 0.063 0.000 0.621 244 G HN 0.515 nan 8.290 nan 0.000 0.519 245 Y N 1.435 121.714 120.300 -0.036 0.000 2.128 245 Y HA 0.008 4.559 4.550 0.001 0.000 0.284 245 Y C 2.649 178.518 175.900 -0.051 0.000 1.154 245 Y CA 2.424 60.484 58.100 -0.067 0.000 1.149 245 Y CB -0.446 37.945 38.460 -0.115 0.000 0.976 245 Y HN 0.334 nan 8.280 nan 0.000 0.505 246 L N -0.961 120.208 121.223 -0.090 0.000 2.109 246 L HA -0.220 4.120 4.340 0.001 0.000 0.207 246 L C 2.616 179.421 176.870 -0.109 0.000 1.086 246 L CA 1.216 55.967 54.840 -0.148 0.000 0.760 246 L CB -0.544 41.571 42.059 0.093 0.000 0.910 246 L HN 0.283 nan 8.230 nan 0.000 0.437 247 M N -0.169 119.411 119.600 -0.032 0.000 2.117 247 M HA -0.151 4.329 4.480 0.001 0.000 0.262 247 M C 2.282 178.530 176.300 -0.086 0.000 1.065 247 M CA 1.984 57.270 55.300 -0.023 0.000 1.114 247 M CB -0.766 31.839 32.600 0.008 0.000 1.361 247 M HN 0.384 nan 8.290 nan 0.000 0.408 248 G N -0.578 108.150 108.800 -0.120 0.000 2.418 248 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 248 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 248 G C 1.432 176.190 174.900 -0.237 0.000 1.158 248 G CA 0.736 45.754 45.100 -0.138 0.000 0.771 248 G HN 0.324 nan 8.290 nan 0.000 0.545 249 V N 1.076 120.738 119.914 -0.420 0.000 2.295 249 V HA -0.183 3.938 4.120 0.001 0.000 0.246 249 V C 2.806 178.611 176.094 -0.482 0.000 1.049 249 V CA 2.256 64.223 62.300 -0.555 0.000 1.024 249 V CB -0.477 30.825 31.823 -0.869 0.000 0.648 249 V HN 0.393 nan 8.190 nan 0.000 0.447 250 R N 0.829 121.099 120.500 -0.383 0.000 2.083 250 R HA -0.219 4.121 4.340 0.001 0.000 0.237 250 R C 2.258 178.526 176.300 -0.054 0.000 1.137 250 R CA 2.367 58.414 56.100 -0.089 0.000 0.951 250 R CB -0.730 29.638 30.300 0.112 0.000 0.851 250 R HN 0.663 nan 8.270 nan 0.000 0.434 251 E N -0.536 119.622 120.200 -0.071 0.000 2.058 251 E HA -0.206 4.145 4.350 0.001 0.000 0.194 251 E C 1.661 178.228 176.600 -0.055 0.000 0.997 251 E CA 1.444 57.813 56.400 -0.052 0.000 0.801 251 E CB -0.126 29.543 29.700 -0.051 0.000 0.746 251 E HN 0.254 nan 8.360 nan 0.000 0.450 252 L N 0.708 121.890 121.223 -0.068 0.000 2.017 252 L HA -0.173 4.168 4.340 0.001 0.000 0.208 252 L C 2.559 179.456 176.870 0.046 0.000 1.073 252 L CA 1.264 56.103 54.840 -0.001 0.000 0.745 252 L CB -1.150 40.878 42.059 -0.053 0.000 0.894 252 L HN 0.437 nan 8.230 nan 0.000 0.432 253 C N -1.159 118.124 119.300 -0.027 0.000 2.432 253 C HA -0.171 4.289 4.460 0.001 0.000 0.277 253 C C 2.757 177.772 174.990 0.042 0.000 1.249 253 C CA 1.342 60.371 59.018 0.019 0.000 1.725 253 C CB -0.975 26.771 27.740 0.010 0.000 2.028 253 C HN 0.548 nan 8.230 nan 0.000 0.477 254 T N 0.259 114.823 114.554 0.017 0.000 2.684 254 T HA -0.226 4.125 4.350 0.001 0.000 0.267 254 T C 1.975 176.661 174.700 -0.024 0.000 1.036 254 T CA 1.652 63.759 62.100 0.012 0.000 1.148 254 T CB -0.372 68.499 68.868 0.005 0.000 0.863 254 T HN 0.580 nan 8.240 nan 0.000 0.436 255 R N 0.376 120.823 120.500 -0.088 0.000 2.103 255 R HA -0.150 4.190 4.340 0.001 0.000 0.242 255 R C 1.629 177.721 176.300 -0.347 0.000 1.142 255 R CA 1.597 57.552 56.100 -0.242 0.000 0.960 255 R CB -0.199 29.888 30.300 -0.354 0.000 0.858 255 R HN 0.523 nan 8.270 nan 0.000 0.439 256 H N -0.336 118.735 119.070 0.002 0.000 2.520 256 H HA 0.069 4.625 4.556 0.001 0.000 0.284 256 H C -0.067 175.291 175.328 0.050 0.000 1.037 256 H CA 0.092 56.147 56.048 0.013 0.000 1.168 256 H CB 0.399 30.155 29.762 -0.009 0.000 1.497 256 H HN 0.354 nan 8.280 nan 0.000 0.547 257 Q N 1.045 120.925 119.800 0.134 0.000 2.453 257 Q HA -0.157 4.183 4.340 0.001 0.000 0.330 257 Q C -1.422 174.741 176.000 0.271 0.000 1.417 257 Q CA 0.015 55.936 55.803 0.197 0.000 0.902 257 Q CB -1.048 27.801 28.738 0.185 0.000 1.154 257 Q HN 0.150 nan 8.270 nan 0.000 0.395 258 V N 2.046 122.066 119.914 0.177 0.000 2.680 258 V HA 0.475 4.596 4.120 0.001 0.000 0.309 258 V C 0.385 176.482 176.094 0.004 0.000 1.052 258 V CA -0.807 61.571 62.300 0.130 0.000 0.908 258 V CB 1.981 33.862 31.823 0.096 0.000 1.001 258 V HN 0.333 nan 8.190 nan 0.000 0.431 259 L N 4.436 125.584 121.223 -0.125 0.000 2.367 259 L HA 0.327 4.667 4.340 0.001 0.000 0.275 259 L C -0.365 176.499 176.870 -0.010 0.000 1.129 259 L CA -0.097 54.611 54.840 -0.220 0.000 0.839 259 L CB 0.288 42.084 42.059 -0.439 0.000 1.133 259 L HN 0.553 nan 8.230 nan 0.000 0.453 260 F N 5.769 125.624 119.950 -0.157 0.000 2.375 260 F HA 0.430 4.958 4.527 0.001 0.000 0.362 260 F C -0.105 175.578 175.800 -0.196 0.000 1.129 260 F CA -1.487 56.441 58.000 -0.120 0.000 1.154 260 F CB 0.148 39.106 39.000 -0.069 0.000 1.205 260 F HN 0.198 nan 8.300 nan 0.000 0.513 261 I N 6.482 127.060 120.570 0.014 0.000 2.312 261 I HA 0.404 4.574 4.170 0.001 0.000 0.290 261 I C -0.018 175.966 176.117 -0.222 0.000 1.008 261 I CA -0.653 60.506 61.300 -0.235 0.000 1.226 261 I CB 1.133 38.952 38.000 -0.303 0.000 1.371 261 I HN 0.701 nan 8.210 nan 0.000 0.468 262 A N 4.904 127.513 122.820 -0.353 0.000 2.249 262 A HA 0.333 4.653 4.320 0.001 0.000 0.314 262 A C -0.505 176.966 177.584 -0.189 0.000 1.290 262 A CA -0.509 51.386 52.037 -0.237 0.000 0.893 262 A CB 0.471 19.258 19.000 -0.356 0.000 1.165 262 A HN 0.658 nan 8.150 nan 0.000 0.530 263 D N 2.591 122.922 120.400 -0.116 0.000 2.411 263 D HA 0.150 4.790 4.640 0.001 0.000 0.225 263 D C 0.158 176.448 176.300 -0.017 0.000 1.156 263 D CA 0.100 54.051 54.000 -0.083 0.000 0.874 263 D CB 0.613 41.377 40.800 -0.059 0.000 1.034 263 D HN 0.519 nan 8.370 nan 0.000 0.502 264 E N 3.684 123.863 120.200 -0.035 0.000 2.496 264 E HA 0.103 4.454 4.350 0.001 0.000 0.202 264 E C 1.515 178.131 176.600 0.027 0.000 1.021 264 E CA -0.189 56.217 56.400 0.009 0.000 1.015 264 E CB 0.528 30.222 29.700 -0.009 0.000 1.102 264 E HN 0.636 nan 8.360 nan 0.000 0.452 265 I N 0.485 121.077 120.570 0.037 0.000 2.394 265 I HA -0.284 3.886 4.170 0.001 0.000 0.251 265 I C 2.581 178.746 176.117 0.081 0.000 1.136 265 I CA 1.431 62.766 61.300 0.060 0.000 1.425 265 I CB 0.088 38.135 38.000 0.078 0.000 1.079 265 I HN 0.132 nan 8.210 nan 0.000 0.425 266 Q N -0.097 119.757 119.800 0.090 0.000 2.390 266 Q HA -0.082 4.258 4.340 0.001 0.000 0.216 266 Q C 2.095 178.142 176.000 0.078 0.000 0.916 266 Q CA 1.333 57.185 55.803 0.083 0.000 0.911 266 Q CB 0.327 29.117 28.738 0.086 0.000 1.035 266 Q HN 0.535 nan 8.270 nan 0.000 0.541 267 T N -2.561 112.046 114.554 0.088 0.000 3.067 267 T HA 0.210 4.561 4.350 0.001 0.000 0.257 267 T C 0.980 175.750 174.700 0.117 0.000 1.105 267 T CA 0.249 62.410 62.100 0.101 0.000 1.104 267 T CB 0.147 69.084 68.868 0.115 0.000 0.925 267 T HN 0.217 nan 8.240 nan 0.000 0.498 268 G N 1.097 109.966 108.800 0.115 0.000 2.621 268 G HA2 0.487 4.447 3.960 0.001 0.000 0.271 268 G HA3 0.487 4.447 3.960 0.001 0.000 0.271 268 G C -0.102 174.902 174.900 0.173 0.000 1.236 268 G CA -0.910 44.284 45.100 0.157 0.000 0.958 268 G HN 0.681 nan 8.290 nan 0.000 0.512 269 L N -1.564 119.823 121.223 0.273 0.000 3.548 269 L HA -0.250 4.091 4.340 0.001 0.000 0.443 269 L C 1.470 178.370 176.870 0.050 0.000 1.286 269 L CA 0.323 55.322 54.840 0.265 0.000 0.863 269 L CB -2.044 40.166 42.059 0.250 0.000 1.734 269 L HN 1.968 nan 8.230 nan 0.000 0.873 270 A N -1.758 121.038 122.820 -0.040 0.000 3.737 270 A HA -0.348 3.972 4.320 0.001 0.000 0.260 270 A C 1.597 179.153 177.584 -0.047 0.000 1.021 270 A CA 1.828 53.775 52.037 -0.150 0.000 1.356 270 A CB -0.973 17.870 19.000 -0.261 0.000 1.043 270 A HN 0.665 nan 8.150 nan 0.000 0.877 271 R N 1.227 121.733 120.500 0.010 0.000 2.096 271 R HA -0.134 4.206 4.340 0.001 0.000 0.240 271 R C 2.153 178.481 176.300 0.046 0.000 1.139 271 R CA 3.369 59.483 56.100 0.023 0.000 0.952 271 R CB -1.270 29.055 30.300 0.042 0.000 0.854 271 R HN 1.157 nan 8.270 nan 0.000 0.436 272 T N -3.852 110.760 114.554 0.097 0.000 3.107 272 T HA 0.285 4.635 4.350 0.001 0.000 0.249 272 T C 1.129 175.971 174.700 0.238 0.000 1.096 272 T CA 0.435 62.628 62.100 0.154 0.000 1.012 272 T CB 0.290 69.280 68.868 0.204 0.000 0.977 272 T HN 0.482 nan 8.240 nan 0.000 0.527 273 G N 1.062 109.938 108.800 0.128 0.000 2.168 273 G HA2 -0.120 3.840 3.960 0.001 0.000 0.197 273 G HA3 -0.120 3.840 3.960 0.001 0.000 0.197 273 G C -0.031 174.828 174.900 -0.069 0.000 0.997 273 G CA -0.454 44.689 45.100 0.071 0.000 0.658 273 G HN 0.635 nan 8.290 nan 0.000 0.513 274 R N -2.072 118.390 120.500 -0.063 0.000 2.817 274 R HA 0.472 4.812 4.340 0.001 0.000 0.268 274 R C 0.625 176.904 176.300 -0.035 0.000 1.027 274 R CA -0.758 55.262 56.100 -0.134 0.000 0.928 274 R CB 0.018 30.209 30.300 -0.182 0.000 1.228 274 R HN 0.101 nan 8.270 nan 0.000 0.469 275 W N 0.591 121.896 121.300 0.008 0.000 2.321 275 W HA -0.050 4.610 4.660 0.000 0.000 0.306 275 W C 0.534 177.176 176.519 0.205 0.000 1.217 275 W CA 0.902 58.298 57.345 0.086 0.000 1.257 275 W CB 0.157 29.610 29.460 -0.013 0.000 1.145 275 W HN 0.139 nan 8.180 nan 0.000 0.509 276 L N -1.444 120.019 121.223 0.399 0.000 2.401 276 L HA 0.418 4.759 4.340 0.001 0.000 0.266 276 L C 1.012 178.013 176.870 0.219 0.000 0.991 276 L CA -0.657 54.353 54.840 0.284 0.000 0.818 276 L CB 1.580 43.792 42.059 0.256 0.000 1.321 276 L HN -0.214 nan 8.230 nan 0.000 0.413 277 A N 1.963 124.917 122.820 0.224 0.000 1.978 277 A HA -0.137 4.183 4.320 0.001 0.000 0.220 277 A C 1.937 179.704 177.584 0.305 0.000 1.170 277 A CA 1.981 54.197 52.037 0.299 0.000 0.636 277 A CB -0.614 18.527 19.000 0.236 0.000 0.810 277 A HN 0.734 nan 8.150 nan 0.000 0.448 278 V N -2.063 117.977 119.914 0.211 0.000 2.867 278 V HA -0.196 3.924 4.120 0.001 0.000 0.260 278 V C 1.447 177.642 176.094 0.169 0.000 1.099 278 V CA 2.218 64.632 62.300 0.191 0.000 1.122 278 V CB -0.912 30.985 31.823 0.124 0.000 0.708 278 V HN 0.386 nan 8.190 nan 0.000 0.490 279 D N -0.048 120.436 120.400 0.140 0.000 2.218 279 D HA -0.142 4.499 4.640 0.001 0.000 0.204 279 D C 1.876 178.193 176.300 0.028 0.000 0.976 279 D CA 1.538 55.573 54.000 0.059 0.000 0.853 279 D CB -0.406 40.401 40.800 0.011 0.000 0.939 279 D HN 0.619 nan 8.370 nan 0.000 0.481 280 Y N 1.269 121.616 120.300 0.079 0.000 2.241 280 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 280 Y C 1.844 177.782 175.900 0.062 0.000 1.166 280 Y CA 1.181 59.321 58.100 0.066 0.000 1.203 280 Y CB 0.025 38.527 38.460 0.070 0.000 0.977 280 Y HN 0.084 nan 8.280 nan 0.000 0.529 281 E N -0.820 119.508 120.200 0.214 0.000 2.501 281 E HA 0.024 4.374 4.350 0.001 0.000 0.200 281 E C -0.123 176.536 176.600 0.098 0.000 1.016 281 E CA -0.014 56.471 56.400 0.142 0.000 0.921 281 E CB 0.033 29.814 29.700 0.135 0.000 1.034 281 E HN 0.218 nan 8.360 nan 0.000 0.468 282 N N 1.321 120.071 118.700 0.083 0.000 2.714 282 N HA -0.160 4.580 4.740 0.001 0.000 0.253 282 N C -0.911 174.632 175.510 0.054 0.000 1.024 282 N CA 0.737 53.817 53.050 0.050 0.000 0.726 282 N CB -1.219 37.287 38.487 0.030 0.000 0.908 282 N HN 0.183 nan 8.380 nan 0.000 0.542 283 V N -1.839 118.123 119.914 0.081 0.000 2.715 283 V HA 0.688 4.808 4.120 0.001 0.000 0.310 283 V C 0.490 176.619 176.094 0.058 0.000 1.054 283 V CA -1.034 61.324 62.300 0.097 0.000 0.928 283 V CB 2.098 34.033 31.823 0.186 0.000 1.007 283 V HN 0.278 nan 8.190 nan 0.000 0.437 284 R N 3.850 124.368 120.500 0.031 0.000 2.247 284 R HA 0.546 4.887 4.340 0.001 0.000 0.329 284 R C -2.664 173.589 176.300 -0.078 0.000 1.014 284 R CA -1.774 54.310 56.100 -0.027 0.000 0.907 284 R CB 1.291 31.549 30.300 -0.070 0.000 1.146 284 R HN 0.652 nan 8.270 nan 0.000 0.499 285 P HA 0.025 nan 4.420 nan 0.000 0.270 285 P C -0.286 176.874 177.300 -0.234 0.000 1.223 285 P CA -0.225 62.477 63.100 -0.665 0.000 0.785 285 P CB 0.799 31.874 31.700 -1.041 0.000 0.923 286 D N 0.180 120.435 120.400 -0.242 0.000 2.194 286 D HA 0.036 4.677 4.640 0.001 0.000 0.204 286 D C 0.648 176.782 176.300 -0.277 0.000 0.964 286 D CA 1.414 55.308 54.000 -0.176 0.000 0.846 286 D CB 0.304 40.969 40.800 -0.225 0.000 0.962 286 D HN 0.313 nan 8.370 nan 0.000 0.490 287 I N 0.972 121.312 120.570 -0.383 0.000 2.569 287 I HA 0.201 4.371 4.170 0.001 0.000 0.290 287 I C -0.858 174.962 176.117 -0.495 0.000 1.088 287 I CA -0.763 60.266 61.300 -0.453 0.000 1.047 287 I CB 3.086 40.871 38.000 -0.358 0.000 1.237 287 I HN -0.397 nan 8.210 nan 0.000 0.421 288 V N 6.619 126.181 119.914 -0.586 0.000 2.495 288 V HA 0.483 4.603 4.120 0.001 0.000 0.298 288 V C -0.126 175.739 176.094 -0.381 0.000 1.031 288 V CA -0.569 61.445 62.300 -0.476 0.000 0.871 288 V CB 2.110 33.623 31.823 -0.517 0.000 0.988 288 V HN 0.448 nan 8.190 nan 0.000 0.432 289 L N 6.069 127.126 121.223 -0.278 0.000 2.307 289 L HA 0.654 4.994 4.340 0.001 0.000 0.284 289 L C -0.680 176.096 176.870 -0.156 0.000 1.023 289 L CA -0.358 54.364 54.840 -0.197 0.000 0.810 289 L CB 1.340 43.311 42.059 -0.148 0.000 1.231 289 L HN 0.384 nan 8.230 nan 0.000 0.423 290 L N 2.146 123.290 121.223 -0.132 0.000 2.354 290 L HA 0.944 5.285 4.340 0.001 0.000 0.264 290 L C 0.308 177.177 176.870 -0.001 0.000 1.008 290 L CA -0.425 54.368 54.840 -0.079 0.000 0.819 290 L CB 2.177 44.152 42.059 -0.140 0.000 1.339 290 L HN 0.787 nan 8.230 nan 0.000 0.420 291 G N -0.344 108.479 108.800 0.038 0.000 2.510 291 G HA2 0.308 4.268 3.960 0.001 0.000 0.277 291 G HA3 0.308 4.268 3.960 0.001 0.000 0.277 291 G C -0.531 174.415 174.900 0.077 0.000 1.223 291 G CA -0.140 44.998 45.100 0.065 0.000 0.887 291 G HN 0.527 nan 8.290 nan 0.000 0.485 292 K N -1.216 119.230 120.400 0.076 0.000 6.999 292 K HA -0.386 3.935 4.320 0.001 0.000 0.344 292 K C 2.098 178.740 176.600 0.069 0.000 0.603 292 K CA 2.446 58.775 56.287 0.070 0.000 1.181 292 K CB -1.484 31.057 32.500 0.068 0.000 0.790 292 K HN 1.119 nan 8.250 nan 0.000 0.953 293 A N 0.867 123.730 122.820 0.072 0.000 2.235 293 A HA 0.053 4.373 4.320 0.001 0.000 0.208 293 A C 1.720 179.366 177.584 0.104 0.000 1.172 293 A CA 0.829 52.909 52.037 0.072 0.000 0.786 293 A CB -0.147 18.891 19.000 0.063 0.000 0.804 293 A HN 0.376 nan 8.150 nan 0.000 0.479 294 L N 0.714 122.009 121.223 0.119 0.000 2.189 294 L HA -0.151 4.189 4.340 0.001 0.000 0.214 294 L C 2.187 179.132 176.870 0.126 0.000 1.097 294 L CA 2.520 57.450 54.840 0.150 0.000 0.764 294 L CB -0.312 41.833 42.059 0.144 0.000 0.900 294 L HN 0.477 nan 8.230 nan 0.000 0.436 295 S N -2.615 113.144 115.700 0.099 0.000 2.578 295 S HA 0.368 4.838 4.470 0.001 0.000 0.231 295 S C 1.395 176.040 174.600 0.075 0.000 0.994 295 S CA 0.078 58.330 58.200 0.086 0.000 0.956 295 S CB 0.011 63.282 63.200 0.118 0.000 0.870 295 S HN 0.607 nan 8.310 nan 0.000 0.494 296 G N 1.159 109.997 108.800 0.062 0.000 2.233 296 G HA2 0.007 3.967 3.960 0.001 0.000 0.270 296 G HA3 0.007 3.967 3.960 0.001 0.000 0.270 296 G C 1.164 176.087 174.900 0.039 0.000 1.011 296 G CA 0.515 45.639 45.100 0.040 0.000 0.762 296 G HN 1.914 nan 8.290 nan 0.000 0.511 297 G N -2.365 106.465 108.800 0.050 0.000 2.175 297 G HA2 -0.170 3.790 3.960 0.001 0.000 0.244 297 G HA3 -0.170 3.790 3.960 0.001 0.000 0.244 297 G C 0.917 175.864 174.900 0.078 0.000 0.982 297 G CA 0.762 45.893 45.100 0.052 0.000 0.641 297 G HN 1.169 nan 8.290 nan 0.000 0.527 298 L N -1.085 120.200 121.223 0.103 0.000 2.509 298 L HA 0.567 4.908 4.340 0.001 0.000 0.222 298 L C 0.412 177.397 176.870 0.192 0.000 1.123 298 L CA 0.778 55.697 54.840 0.132 0.000 0.856 298 L CB 0.089 42.227 42.059 0.133 0.000 0.985 298 L HN 0.413 nan 8.230 nan 0.000 0.456 299 Y N -1.272 119.036 120.300 0.015 0.000 2.522 299 Y HA 0.298 4.848 4.550 0.001 0.000 0.326 299 Y C -2.675 173.225 175.900 -0.001 0.000 1.198 299 Y CA -2.245 55.857 58.100 0.002 0.000 1.112 299 Y CB 1.364 39.824 38.460 -0.001 0.000 1.342 299 Y HN -0.220 nan 8.280 nan 0.000 0.460 300 P HA 0.298 nan 4.420 nan 0.000 0.273 300 P C -1.328 176.090 177.300 0.197 0.000 1.319 300 P CA 0.203 63.321 63.100 0.030 0.000 0.885 300 P CB 0.502 32.140 31.700 -0.104 0.000 1.015 301 V N 3.301 123.315 119.914 0.166 0.000 2.577 301 V HA 0.592 4.713 4.120 0.001 0.000 0.303 301 V C 0.094 176.248 176.094 0.101 0.000 1.042 301 V CA -0.432 61.947 62.300 0.132 0.000 0.872 301 V CB 2.036 33.903 31.823 0.073 0.000 0.998 301 V HN 0.587 nan 8.190 nan 0.000 0.423 302 S N 3.103 118.862 115.700 0.098 0.000 2.667 302 S HA 1.011 5.482 4.470 0.001 0.000 0.292 302 S C -0.664 173.992 174.600 0.092 0.000 1.126 302 S CA -0.334 57.917 58.200 0.085 0.000 0.881 302 S CB 2.528 65.772 63.200 0.073 0.000 1.132 302 S HN 1.722 nan 8.310 nan 0.000 0.492 303 A N 0.597 123.447 122.820 0.051 0.000 2.547 303 A HA 0.711 5.032 4.320 0.001 0.000 0.297 303 A C -1.452 176.095 177.584 -0.061 0.000 1.056 303 A CA -0.723 51.333 52.037 0.032 0.000 0.688 303 A CB 1.583 20.614 19.000 0.052 0.000 1.282 303 A HN 1.158 nan 8.150 nan 0.000 0.400 304 V N 2.739 122.609 119.914 -0.072 0.000 2.357 304 V HA 0.439 4.559 4.120 0.001 0.000 0.284 304 V C -0.454 175.520 176.094 -0.200 0.000 1.018 304 V CA -0.192 62.018 62.300 -0.151 0.000 0.841 304 V CB 0.962 32.715 31.823 -0.117 0.000 0.991 304 V HN 0.708 nan 8.190 nan 0.000 0.437 305 L N 5.952 126.969 121.223 -0.344 0.000 2.296 305 L HA 0.842 5.182 4.340 0.001 0.000 0.286 305 L C -0.113 176.384 176.870 -0.622 0.000 1.023 305 L CA -0.179 54.390 54.840 -0.452 0.000 0.812 305 L CB 1.437 43.124 42.059 -0.620 0.000 1.223 305 L HN 0.951 nan 8.230 nan 0.000 0.421 306 C N -0.804 118.281 119.300 -0.357 0.000 3.306 306 C HA 0.522 4.983 4.460 0.001 0.000 0.335 306 C C -0.840 174.163 174.990 0.022 0.000 1.382 306 C CA -1.178 57.703 59.018 -0.228 0.000 1.254 306 C CB 1.375 28.977 27.740 -0.229 0.000 1.555 306 C HN 0.639 nan 8.230 nan 0.000 0.463 307 D N 0.918 121.347 120.400 0.048 0.000 2.377 307 D HA 0.242 4.882 4.640 0.001 0.000 0.245 307 D C 0.832 177.271 176.300 0.232 0.000 1.196 307 D CA -0.181 53.861 54.000 0.069 0.000 0.962 307 D CB 0.660 41.394 40.800 -0.109 0.000 1.127 307 D HN 0.614 nan 8.370 nan 0.000 0.471 308 D N -0.048 120.636 120.400 0.473 0.000 2.149 308 D HA -0.138 4.503 4.640 0.001 0.000 0.198 308 D C 1.054 177.446 176.300 0.154 0.000 0.990 308 D CA 1.030 55.157 54.000 0.212 0.000 0.839 308 D CB 0.021 40.868 40.800 0.077 0.000 0.948 308 D HN 0.331 nan 8.370 nan 0.000 0.460 309 D N -0.226 120.277 120.400 0.172 0.000 2.264 309 D HA -0.048 4.592 4.640 0.001 0.000 0.208 309 D C 2.136 178.575 176.300 0.230 0.000 0.966 309 D CA 0.403 54.514 54.000 0.186 0.000 0.864 309 D CB 0.136 41.059 40.800 0.204 0.000 0.933 309 D HN 0.342 nan 8.370 nan 0.000 0.499 310 I N -0.491 120.150 120.570 0.118 0.000 2.512 310 I HA -0.104 4.066 4.170 0.001 0.000 0.247 310 I C 2.165 178.322 176.117 0.067 0.000 1.094 310 I CA 0.163 61.493 61.300 0.049 0.000 1.427 310 I CB -0.094 37.793 38.000 -0.189 0.000 1.149 310 I HN -0.140 nan 8.210 nan 0.000 0.438 311 M N 1.146 120.772 119.600 0.043 0.000 2.082 311 M HA -0.172 4.308 4.480 0.001 0.000 0.258 311 M C 1.847 178.186 176.300 0.066 0.000 1.069 311 M CA 1.990 57.314 55.300 0.039 0.000 1.102 311 M CB -0.416 32.211 32.600 0.046 0.000 1.336 311 M HN 0.110 nan 8.290 nan 0.000 0.404 312 L N -0.502 120.773 121.223 0.086 0.000 2.627 312 L HA 0.014 4.354 4.340 0.001 0.000 0.233 312 L C 1.803 178.728 176.870 0.092 0.000 1.144 312 L CA 0.742 55.632 54.840 0.083 0.000 0.892 312 L CB -1.313 40.791 42.059 0.075 0.000 1.039 312 L HN 0.474 nan 8.230 nan 0.000 0.442 313 T N -2.417 112.204 114.554 0.112 0.000 2.915 313 T HA -0.034 4.316 4.350 0.001 0.000 0.269 313 T C 0.930 175.689 174.700 0.097 0.000 1.071 313 T CA 0.524 62.694 62.100 0.117 0.000 1.132 313 T CB -0.238 68.730 68.868 0.167 0.000 0.878 313 T HN 0.144 nan 8.240 nan 0.000 0.479 314 I N 2.363 122.982 120.570 0.083 0.000 2.325 314 I HA 0.296 4.467 4.170 0.001 0.000 0.291 314 I C 0.110 176.280 176.117 0.089 0.000 1.019 314 I CA -0.917 60.432 61.300 0.081 0.000 1.302 314 I CB 0.889 38.923 38.000 0.057 0.000 1.401 314 I HN -0.000 nan 8.210 nan 0.000 0.485 315 K N 6.986 127.442 120.400 0.093 0.000 2.106 315 K HA 0.480 4.800 4.320 0.001 0.000 0.246 315 K C -2.381 174.279 176.600 0.100 0.000 0.987 315 K CA -2.343 53.996 56.287 0.087 0.000 0.904 315 K CB 0.137 32.683 32.500 0.077 0.000 1.071 315 K HN 0.160 nan 8.250 nan 0.000 0.453 316 P HA -0.016 nan 4.420 nan 0.000 0.260 316 P C 0.672 178.035 177.300 0.104 0.000 1.172 316 P CA 1.110 64.261 63.100 0.085 0.000 0.760 316 P CB 0.167 31.902 31.700 0.058 0.000 0.773 317 G N 2.960 111.848 108.800 0.148 0.000 2.217 317 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 317 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 317 G C 0.892 175.986 174.900 0.323 0.000 0.990 317 G CA 0.048 45.282 45.100 0.224 0.000 0.627 317 G HN 0.556 nan 8.290 nan 0.000 0.522 318 E N -0.172 120.161 120.200 0.222 0.000 2.481 318 E HA 0.107 4.457 4.350 0.001 0.000 0.195 318 E C 0.541 177.230 176.600 0.147 0.000 1.047 318 E CA 0.294 56.791 56.400 0.161 0.000 0.867 318 E CB 0.205 29.984 29.700 0.131 0.000 0.858 318 E HN 0.638 nan 8.360 nan 0.000 0.513 319 H N -0.578 118.516 119.070 0.040 0.000 3.163 319 H HA 0.206 4.763 4.556 0.001 0.000 0.322 319 H C -1.725 173.615 175.328 0.020 0.000 1.047 319 H CA -0.600 55.382 56.048 -0.110 0.000 1.418 319 H CB 0.587 30.332 29.762 -0.028 0.000 2.016 319 H HN -0.015 nan 8.280 nan 0.000 0.454 320 F N 1.520 121.241 119.950 -0.383 0.000 2.773 320 F HA 0.608 5.135 4.527 0.001 0.000 0.314 320 F C -1.371 174.278 175.800 -0.251 0.000 1.160 320 F CA -0.629 57.230 58.000 -0.235 0.000 0.920 320 F CB 1.163 40.092 39.000 -0.118 0.000 1.323 320 F HN 0.382 nan 8.300 nan 0.000 0.457 321 S N -1.198 114.605 115.700 0.173 0.000 2.651 321 S HA 0.578 5.048 4.470 0.001 0.000 0.279 321 S C -0.230 174.461 174.600 0.151 0.000 1.148 321 S CA 0.010 58.290 58.200 0.132 0.000 0.837 321 S CB 1.471 64.707 63.200 0.060 0.000 1.138 321 S HN 0.795 nan 8.310 nan 0.000 0.478 322 T N 0.758 115.386 114.554 0.122 0.000 2.732 322 T HA -0.000 4.350 4.350 0.001 0.000 0.261 322 T C 0.920 175.568 174.700 -0.086 0.000 1.040 322 T CA 1.667 63.766 62.100 -0.002 0.000 1.145 322 T CB -0.633 68.234 68.868 -0.001 0.000 0.866 322 T HN 0.655 nan 8.240 nan 0.000 0.427 323 Y N 1.416 121.750 120.300 0.057 0.000 2.511 323 Y HA 0.354 4.905 4.550 0.001 0.000 0.279 323 Y C 1.791 177.741 175.900 0.083 0.000 1.157 323 Y CA -0.812 57.337 58.100 0.082 0.000 1.300 323 Y CB -0.275 38.249 38.460 0.108 0.000 1.052 323 Y HN 0.170 nan 8.280 nan 0.000 0.529 324 G N -0.048 108.855 108.800 0.172 0.000 2.299 324 G HA2 0.336 4.297 3.960 0.001 0.000 0.256 324 G HA3 0.336 4.297 3.960 0.001 0.000 0.256 324 G C 1.056 176.009 174.900 0.088 0.000 1.259 324 G CA 0.332 45.511 45.100 0.132 0.000 0.943 324 G HN 0.591 nan 8.290 nan 0.000 0.479 325 G N 1.775 110.620 108.800 0.075 0.000 2.143 325 G HA2 -0.302 3.659 3.960 0.001 0.000 0.248 325 G HA3 -0.302 3.659 3.960 0.001 0.000 0.248 325 G C 0.451 175.353 174.900 0.004 0.000 0.991 325 G CA 0.372 45.498 45.100 0.044 0.000 0.689 325 G HN 1.449 nan 8.290 nan 0.000 0.522 326 N N 0.183 118.882 118.700 -0.002 0.000 2.453 326 N HA 0.466 5.207 4.740 0.001 0.000 0.253 326 N C -0.600 174.857 175.510 -0.089 0.000 1.252 326 N CA -0.902 52.134 53.050 -0.023 0.000 0.917 326 N CB 1.026 39.535 38.487 0.037 0.000 1.117 326 N HN 0.091 nan 8.380 nan 0.000 0.442 327 P HA -0.152 nan 4.420 nan 0.000 0.220 327 P C 1.292 178.504 177.300 -0.147 0.000 1.148 327 P CA 0.560 63.614 63.100 -0.076 0.000 0.803 327 P CB 0.135 31.819 31.700 -0.027 0.000 0.782 328 L N 0.568 121.675 121.223 -0.193 0.000 2.027 328 L HA 0.072 4.412 4.340 0.001 0.000 0.206 328 L C 2.572 179.131 176.870 -0.518 0.000 1.074 328 L CA 2.337 57.011 54.840 -0.277 0.000 0.745 328 L CB -1.775 40.162 42.059 -0.205 0.000 0.898 328 L HN -0.034 nan 8.230 nan 0.000 0.433 329 G N -1.233 107.057 108.800 -0.851 0.000 2.440 329 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 329 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 329 G C 1.624 176.240 174.900 -0.473 0.000 1.154 329 G CA 1.128 45.722 45.100 -0.844 0.000 0.767 329 G HN 0.538 nan 8.290 nan 0.000 0.552 330 C N 0.073 119.119 119.300 -0.423 0.000 2.429 330 C HA 0.069 4.529 4.460 0.001 0.000 0.277 330 C C 2.972 177.794 174.990 -0.280 0.000 1.262 330 C CA 0.486 59.216 59.018 -0.479 0.000 1.733 330 C CB -0.657 26.911 27.740 -0.286 0.000 2.010 330 C HN 0.349 nan 8.230 nan 0.000 0.483 331 R N 1.031 121.417 120.500 -0.190 0.000 2.081 331 R HA -0.106 4.234 4.340 0.001 0.000 0.235 331 R C 2.324 178.557 176.300 -0.111 0.000 1.131 331 R CA 1.740 57.770 56.100 -0.118 0.000 0.960 331 R CB -1.445 28.802 30.300 -0.088 0.000 0.856 331 R HN 0.620 nan 8.270 nan 0.000 0.436 332 V N -0.813 119.019 119.914 -0.137 0.000 2.427 332 V HA -0.019 4.102 4.120 0.001 0.000 0.248 332 V C 2.211 178.273 176.094 -0.053 0.000 1.051 332 V CA 1.820 64.076 62.300 -0.073 0.000 1.048 332 V CB -0.736 31.067 31.823 -0.034 0.000 0.666 332 V HN 0.184 nan 8.190 nan 0.000 0.456 333 A N 0.617 123.374 122.820 -0.106 0.000 1.930 333 A HA -0.012 4.309 4.320 0.001 0.000 0.217 333 A C 2.186 179.818 177.584 0.080 0.000 1.175 333 A CA 1.973 53.999 52.037 -0.018 0.000 0.627 333 A CB -0.666 18.241 19.000 -0.154 0.000 0.815 333 A HN 0.606 nan 8.150 nan 0.000 0.443 334 I N -0.176 120.400 120.570 0.011 0.000 2.163 334 I HA -0.314 3.856 4.170 0.001 0.000 0.243 334 I C 2.987 179.027 176.117 -0.128 0.000 1.085 334 I CA 1.232 62.460 61.300 -0.119 0.000 1.347 334 I CB -0.354 37.525 38.000 -0.202 0.000 1.044 334 I HN 0.361 nan 8.210 nan 0.000 0.408 335 A N 0.609 123.386 122.820 -0.070 0.000 1.902 335 A HA -0.140 4.181 4.320 0.001 0.000 0.217 335 A C 2.538 180.109 177.584 -0.022 0.000 1.181 335 A CA 1.779 53.789 52.037 -0.045 0.000 0.623 335 A CB -0.839 18.146 19.000 -0.025 0.000 0.818 335 A HN 0.441 nan 8.150 nan 0.000 0.443 336 A N -0.226 122.599 122.820 0.009 0.000 1.902 336 A HA -0.061 4.259 4.320 0.001 0.000 0.217 336 A C 2.179 179.825 177.584 0.104 0.000 1.181 336 A CA 1.567 53.622 52.037 0.029 0.000 0.623 336 A CB -0.599 18.441 19.000 0.066 0.000 0.818 336 A HN 0.474 nan 8.150 nan 0.000 0.443 337 L N -0.862 120.478 121.223 0.195 0.000 2.056 337 L HA -0.178 4.162 4.340 0.001 0.000 0.207 337 L C 2.589 179.669 176.870 0.350 0.000 1.078 337 L CA 1.520 56.577 54.840 0.361 0.000 0.749 337 L CB -0.605 41.752 42.059 0.497 0.000 0.901 337 L HN 0.456 nan 8.230 nan 0.000 0.433 338 E N -0.307 120.021 120.200 0.212 0.000 2.118 338 E HA -0.207 4.143 4.350 0.001 0.000 0.195 338 E C 2.283 178.950 176.600 0.112 0.000 0.992 338 E CA 1.333 57.839 56.400 0.176 0.000 0.804 338 E CB -0.137 29.599 29.700 0.060 0.000 0.741 338 E HN 0.255 nan 8.360 nan 0.000 0.458 339 V N 1.544 121.469 119.914 0.019 0.000 2.287 339 V HA -0.282 3.839 4.120 0.001 0.000 0.248 339 V C 2.320 178.404 176.094 -0.017 0.000 1.053 339 V CA 1.600 63.855 62.300 -0.075 0.000 1.027 339 V CB -0.464 31.158 31.823 -0.335 0.000 0.646 339 V HN 0.267 nan 8.190 nan 0.000 0.447 340 L N -0.287 120.951 121.223 0.024 0.000 2.012 340 L HA -0.232 4.109 4.340 0.001 0.000 0.210 340 L C 2.608 179.426 176.870 -0.086 0.000 1.073 340 L CA 2.050 56.858 54.840 -0.053 0.000 0.748 340 L CB -0.607 41.418 42.059 -0.057 0.000 0.891 340 L HN 0.381 nan 8.230 nan 0.000 0.431 341 E N 0.645 120.925 120.200 0.133 0.000 2.017 341 E HA -0.236 4.114 4.350 0.001 0.000 0.193 341 E C 2.053 178.705 176.600 0.086 0.000 0.997 341 E CA 1.599 58.117 56.400 0.197 0.000 0.804 341 E CB -0.035 29.882 29.700 0.362 0.000 0.757 341 E HN 0.365 nan 8.360 nan 0.000 0.448 342 E N -0.079 120.173 120.200 0.087 0.000 2.077 342 E HA -0.179 4.171 4.350 0.001 0.000 0.193 342 E C 1.682 178.305 176.600 0.039 0.000 0.989 342 E CA 1.315 57.753 56.400 0.063 0.000 0.800 342 E CB -0.045 29.695 29.700 0.067 0.000 0.746 342 E HN 0.407 nan 8.360 nan 0.000 0.452 343 E N 0.413 120.628 120.200 0.025 0.000 2.489 343 E HA 0.017 4.367 4.350 0.001 0.000 0.193 343 E C -0.314 176.276 176.600 -0.016 0.000 1.057 343 E CA -0.172 56.240 56.400 0.019 0.000 0.866 343 E CB 0.136 29.861 29.700 0.041 0.000 0.916 343 E HN 0.168 nan 8.360 nan 0.000 0.500 344 N N 0.976 119.650 118.700 -0.044 0.000 2.725 344 N HA -0.208 4.532 4.740 0.001 0.000 0.251 344 N C 0.542 175.988 175.510 -0.106 0.000 1.031 344 N CA 0.472 53.473 53.050 -0.081 0.000 0.720 344 N CB -1.380 37.079 38.487 -0.046 0.000 0.930 344 N HN 0.326 nan 8.380 nan 0.000 0.543 345 L N -0.838 120.302 121.223 -0.139 0.000 2.291 345 L HA -0.062 4.279 4.340 0.001 0.000 0.214 345 L C 2.445 179.224 176.870 -0.153 0.000 1.120 345 L CA 1.318 56.084 54.840 -0.124 0.000 0.799 345 L CB -0.251 41.740 42.059 -0.112 0.000 0.925 345 L HN 0.408 nan 8.230 nan 0.000 0.446 346 A N 0.534 123.209 122.820 -0.241 0.000 1.877 346 A HA -0.208 4.112 4.320 0.001 0.000 0.216 346 A C 2.135 179.638 177.584 -0.134 0.000 1.186 346 A CA 1.644 53.543 52.037 -0.230 0.000 0.620 346 A CB -0.340 18.434 19.000 -0.377 0.000 0.822 346 A HN 0.331 nan 8.150 nan 0.000 0.443 347 E N -0.116 120.009 120.200 -0.124 0.000 2.077 347 E HA -0.186 4.164 4.350 0.001 0.000 0.193 347 E C 1.971 178.544 176.600 -0.045 0.000 0.989 347 E CA 1.399 57.756 56.400 -0.072 0.000 0.800 347 E CB -0.302 29.361 29.700 -0.062 0.000 0.746 347 E HN 0.694 nan 8.360 nan 0.000 0.452 348 N N 0.117 118.787 118.700 -0.050 0.000 2.120 348 N HA -0.121 4.620 4.740 0.001 0.000 0.188 348 N C 1.539 177.032 175.510 -0.028 0.000 1.024 348 N CA 1.472 54.502 53.050 -0.032 0.000 0.852 348 N CB -0.219 38.249 38.487 -0.033 0.000 1.003 348 N HN 0.176 nan 8.380 nan 0.000 0.424 349 A N -0.001 122.797 122.820 -0.037 0.000 1.933 349 A HA -0.150 4.170 4.320 0.001 0.000 0.218 349 A C 2.034 179.624 177.584 0.009 0.000 1.175 349 A CA 1.806 53.830 52.037 -0.022 0.000 0.628 349 A CB -0.864 18.120 19.000 -0.028 0.000 0.814 349 A HN 0.412 nan 8.150 nan 0.000 0.444 350 D N -0.318 120.093 120.400 0.020 0.000 2.084 350 D HA -0.140 4.501 4.640 0.001 0.000 0.194 350 D C 1.962 178.285 176.300 0.039 0.000 0.990 350 D CA 1.502 55.536 54.000 0.057 0.000 0.826 350 D CB -0.182 40.651 40.800 0.055 0.000 0.971 350 D HN 0.430 nan 8.370 nan 0.000 0.453 351 K N -0.328 120.083 120.400 0.018 0.000 2.032 351 K HA -0.079 4.242 4.320 0.001 0.000 0.209 351 K C 2.308 178.916 176.600 0.012 0.000 1.048 351 K CA 0.850 57.145 56.287 0.014 0.000 0.927 351 K CB -0.118 32.385 32.500 0.005 0.000 0.712 351 K HN 0.229 nan 8.250 nan 0.000 0.441 352 L N -0.500 120.726 121.223 0.005 0.000 2.179 352 L HA -0.025 4.316 4.340 0.001 0.000 0.208 352 L C 2.478 179.353 176.870 0.007 0.000 1.096 352 L CA 0.872 55.713 54.840 0.002 0.000 0.779 352 L CB -0.641 41.412 42.059 -0.010 0.000 0.922 352 L HN 0.334 nan 8.230 nan 0.000 0.443 353 G N 0.658 109.466 108.800 0.013 0.000 2.418 353 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 353 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 353 G C 1.542 176.459 174.900 0.027 0.000 1.158 353 G CA 0.618 45.732 45.100 0.023 0.000 0.771 353 G HN 0.232 nan 8.290 nan 0.000 0.545 354 I N 1.009 121.594 120.570 0.026 0.000 2.286 354 I HA -0.050 4.120 4.170 0.001 0.000 0.248 354 I C 2.548 178.677 176.117 0.020 0.000 1.115 354 I CA 0.632 61.947 61.300 0.025 0.000 1.392 354 I CB -0.154 37.862 38.000 0.027 0.000 1.065 354 I HN 0.207 nan 8.210 nan 0.000 0.418 355 I N -0.544 120.035 120.570 0.016 0.000 2.142 355 I HA -0.313 3.858 4.170 0.001 0.000 0.240 355 I C 2.510 178.633 176.117 0.009 0.000 1.078 355 I CA 1.305 62.611 61.300 0.010 0.000 1.343 355 I CB -0.493 37.511 38.000 0.006 0.000 1.046 355 I HN 0.253 nan 8.210 nan 0.000 0.405 356 L N 0.769 122.000 121.223 0.014 0.000 1.990 356 L HA -0.277 4.063 4.340 0.001 0.000 0.213 356 L C 2.944 179.831 176.870 0.028 0.000 1.072 356 L CA 1.820 56.670 54.840 0.017 0.000 0.755 356 L CB -0.382 41.701 42.059 0.040 0.000 0.889 356 L HN 0.243 nan 8.230 nan 0.000 0.432 357 R N -0.418 120.107 120.500 0.041 0.000 2.080 357 R HA -0.180 4.161 4.340 0.001 0.000 0.236 357 R C 1.974 178.294 176.300 0.033 0.000 1.137 357 R CA 1.712 57.840 56.100 0.047 0.000 0.943 357 R CB -0.474 29.851 30.300 0.042 0.000 0.846 357 R HN 0.490 nan 8.270 nan 0.000 0.431 358 N N 0.572 119.286 118.700 0.023 0.000 2.149 358 N HA -0.150 4.590 4.740 0.001 0.000 0.188 358 N C 1.589 177.108 175.510 0.014 0.000 1.019 358 N CA 1.111 54.172 53.050 0.018 0.000 0.857 358 N CB -0.106 38.389 38.487 0.014 0.000 0.997 358 N HN 0.253 nan 8.380 nan 0.000 0.426 359 E N 0.836 121.040 120.200 0.008 0.000 2.072 359 E HA -0.010 4.340 4.350 0.001 0.000 0.190 359 E C 2.290 178.892 176.600 0.004 0.000 0.982 359 E CA 0.275 56.674 56.400 -0.002 0.000 0.803 359 E CB -0.320 29.368 29.700 -0.019 0.000 0.755 359 E HN 0.367 nan 8.360 nan 0.000 0.453 360 L N 0.270 121.502 121.223 0.015 0.000 2.079 360 L HA -0.131 4.210 4.340 0.001 0.000 0.210 360 L C 2.584 179.482 176.870 0.047 0.000 1.081 360 L CA 0.942 55.806 54.840 0.039 0.000 0.752 360 L CB -0.377 41.729 42.059 0.077 0.000 0.896 360 L HN 0.123 nan 8.230 nan 0.000 0.433 361 M N -0.704 118.919 119.600 0.039 0.000 2.539 361 M HA -0.175 4.305 4.480 0.001 0.000 0.261 361 M C 1.822 178.139 176.300 0.028 0.000 1.069 361 M CA 1.396 56.717 55.300 0.035 0.000 1.081 361 M CB -0.155 32.462 32.600 0.028 0.000 1.412 361 M HN 0.138 nan 8.290 nan 0.000 0.482 362 K N 0.231 120.645 120.400 0.023 0.000 2.366 362 K HA 0.112 4.433 4.320 0.001 0.000 0.198 362 K C 0.384 176.997 176.600 0.022 0.000 1.044 362 K CA 0.246 56.544 56.287 0.018 0.000 0.973 362 K CB -0.024 32.483 32.500 0.011 0.000 0.767 362 K HN 0.307 nan 8.250 nan 0.000 0.475 363 L N 2.403 123.645 121.223 0.032 0.000 2.467 363 L HA 0.077 4.417 4.340 0.001 0.000 0.270 363 L C -2.068 174.826 176.870 0.040 0.000 1.205 363 L CA -1.957 52.908 54.840 0.041 0.000 0.828 363 L CB -0.176 41.920 42.059 0.063 0.000 1.101 363 L HN -0.121 nan 8.230 nan 0.000 0.479 364 P HA 0.062 nan 4.420 nan 0.000 0.269 364 P C -0.006 177.318 177.300 0.038 0.000 1.209 364 P CA -0.036 63.080 63.100 0.028 0.000 0.776 364 P CB 0.719 32.429 31.700 0.016 0.000 0.876 365 S N 0.619 116.337 115.700 0.031 0.000 2.436 365 S HA -0.098 4.373 4.470 0.001 0.000 0.228 365 S C 0.862 175.486 174.600 0.040 0.000 1.014 365 S CA 1.026 59.248 58.200 0.036 0.000 0.950 365 S CB -0.602 62.614 63.200 0.026 0.000 0.784 365 S HN 0.620 nan 8.310 nan 0.000 0.504 366 D N 1.084 121.501 120.400 0.029 0.000 2.358 366 D HA 0.029 4.669 4.640 0.001 0.000 0.241 366 D C 1.074 177.398 176.300 0.039 0.000 1.094 366 D CA 0.276 54.291 54.000 0.025 0.000 0.907 366 D CB -0.079 40.721 40.800 -0.000 0.000 0.893 366 D HN 0.346 nan 8.370 nan 0.000 0.528 367 V N -1.429 118.533 119.914 0.079 0.000 3.570 367 V HA 0.088 4.209 4.120 0.001 0.000 0.193 367 V C 0.401 176.632 176.094 0.228 0.000 1.386 367 V CA -0.197 62.193 62.300 0.149 0.000 1.285 367 V CB 0.834 32.709 31.823 0.086 0.000 1.237 367 V HN -0.057 nan 8.190 nan 0.000 0.553 368 V N 2.485 122.485 119.914 0.143 0.000 2.334 368 V HA 0.357 4.478 4.120 0.001 0.000 0.281 368 V C 1.272 177.411 176.094 0.075 0.000 1.016 368 V CA 0.710 63.079 62.300 0.114 0.000 0.832 368 V CB 1.010 32.899 31.823 0.109 0.000 0.999 368 V HN 0.672 nan 8.190 nan 0.000 0.439 369 T N 1.145 115.734 114.554 0.059 0.000 3.051 369 T HA 0.506 4.856 4.350 0.001 0.000 0.255 369 T C 0.522 175.238 174.700 0.027 0.000 1.085 369 T CA 0.584 62.708 62.100 0.040 0.000 1.109 369 T CB 0.489 69.376 68.868 0.032 0.000 0.921 369 T HN 0.943 nan 8.240 nan 0.000 0.488 370 A N 0.340 123.176 122.820 0.026 0.000 2.589 370 A HA 0.677 4.998 4.320 0.001 0.000 0.296 370 A C -1.447 176.155 177.584 0.030 0.000 1.062 370 A CA -0.750 51.300 52.037 0.020 0.000 0.686 370 A CB 1.806 20.810 19.000 0.006 0.000 1.282 370 A HN 0.254 nan 8.150 nan 0.000 0.404 371 V N 2.445 122.380 119.914 0.035 0.000 2.540 371 V HA 0.826 4.947 4.120 0.001 0.000 0.302 371 V C -0.062 176.054 176.094 0.037 0.000 1.035 371 V CA -0.578 61.751 62.300 0.049 0.000 0.873 371 V CB 1.564 33.424 31.823 0.061 0.000 0.992 371 V HN 1.143 nan 8.190 nan 0.000 0.428 372 R N 2.803 123.326 120.500 0.039 0.000 2.739 372 R HA 0.952 5.292 4.340 0.001 0.000 0.271 372 R C -0.295 176.025 176.300 0.034 0.000 1.010 372 R CA -0.487 55.629 56.100 0.027 0.000 0.897 372 R CB 2.460 32.769 30.300 0.015 0.000 1.236 372 R HN 1.185 nan 8.270 nan 0.000 0.466 373 G N 0.940 109.751 108.800 0.019 0.000 2.356 373 G HA2 0.193 4.153 3.960 0.001 0.000 0.300 373 G HA3 0.193 4.153 3.960 0.001 0.000 0.300 373 G C -1.919 172.971 174.900 -0.017 0.000 1.331 373 G CA -1.059 44.050 45.100 0.015 0.000 0.905 373 G HN 0.465 nan 8.290 nan 0.000 0.587 374 K N -0.109 120.276 120.400 -0.024 0.000 2.422 374 K HA 0.640 4.960 4.320 0.001 0.000 0.251 374 K C 0.735 177.341 176.600 0.011 0.000 0.933 374 K CA -0.066 56.181 56.287 -0.066 0.000 0.798 374 K CB 2.203 34.586 32.500 -0.195 0.000 1.238 374 K HN 2.000 nan 8.250 nan 0.000 0.428 375 G N 1.486 110.312 108.800 0.044 0.000 2.611 375 G HA2 -0.308 3.652 3.960 0.001 0.000 0.301 375 G HA3 -0.308 3.652 3.960 0.001 0.000 0.301 375 G C -0.029 174.891 174.900 0.034 0.000 1.233 375 G CA -0.137 45.002 45.100 0.066 0.000 0.993 375 G HN 0.419 nan 8.290 nan 0.000 0.553 376 L N 0.098 121.332 121.223 0.018 0.000 2.848 376 L HA 0.543 4.883 4.340 0.001 0.000 0.240 376 L C 0.464 177.339 176.870 0.007 0.000 1.232 376 L CA 0.039 54.875 54.840 -0.007 0.000 1.031 376 L CB 0.079 42.106 42.059 -0.054 0.000 1.338 376 L HN 0.489 nan 8.230 nan 0.000 0.509 377 L N 0.898 122.140 121.223 0.031 0.000 2.283 377 L HA 0.516 4.856 4.340 0.001 0.000 0.281 377 L C -0.536 176.366 176.870 0.054 0.000 1.033 377 L CA 0.224 55.088 54.840 0.041 0.000 0.848 377 L CB 0.245 42.329 42.059 0.041 0.000 1.226 377 L HN 0.121 nan 8.230 nan 0.000 0.429 378 N N 3.664 122.415 118.700 0.085 0.000 2.455 378 N HA 0.897 5.638 4.740 0.001 0.000 0.278 378 N C -1.462 174.102 175.510 0.089 0.000 1.291 378 N CA -0.587 52.528 53.050 0.108 0.000 0.780 378 N CB 2.309 40.898 38.487 0.170 0.000 1.520 378 N HN 0.564 nan 8.380 nan 0.000 0.486 379 A N 0.488 123.344 122.820 0.061 0.000 2.594 379 A HA 0.694 5.014 4.320 0.001 0.000 0.295 379 A C -1.001 176.584 177.584 0.002 0.000 1.071 379 A CA -0.725 51.291 52.037 -0.036 0.000 0.685 379 A CB 1.079 20.043 19.000 -0.061 0.000 1.285 379 A HN 0.634 nan 8.150 nan 0.000 0.405 380 I N -0.838 119.690 120.570 -0.069 0.000 2.562 380 I HA 0.854 5.024 4.170 0.001 0.000 0.301 380 I C -0.989 175.091 176.117 -0.061 0.000 1.003 380 I CA -1.116 60.179 61.300 -0.007 0.000 1.127 380 I CB 1.974 40.025 38.000 0.085 0.000 1.304 380 I HN 0.227 nan 8.210 nan 0.000 0.446 381 V N 6.196 126.092 119.914 -0.029 0.000 2.398 381 V HA 0.444 4.565 4.120 0.001 0.000 0.286 381 V C 0.229 176.306 176.094 -0.028 0.000 1.026 381 V CA -0.557 61.715 62.300 -0.047 0.000 0.868 381 V CB 1.331 33.133 31.823 -0.036 0.000 0.982 381 V HN 0.708 nan 8.190 nan 0.000 0.443 382 I N 1.327 121.853 120.570 -0.073 0.000 2.577 382 I HA 0.579 4.749 4.170 0.001 0.000 0.305 382 I C 0.224 176.340 176.117 -0.002 0.000 0.986 382 I CA -0.861 60.409 61.300 -0.050 0.000 1.189 382 I CB 1.196 39.032 38.000 -0.274 0.000 1.355 382 I HN 0.516 nan 8.210 nan 0.000 0.476 383 K N 4.829 125.325 120.400 0.160 0.000 2.083 383 K HA 0.063 4.384 4.320 0.001 0.000 0.246 383 K C 0.138 176.877 176.600 0.233 0.000 1.160 383 K CA -0.088 56.304 56.287 0.177 0.000 1.060 383 K CB 0.032 32.646 32.500 0.190 0.000 1.417 383 K HN 0.745 nan 8.250 nan 0.000 0.329 384 E N 2.756 122.983 120.200 0.045 0.000 2.414 384 E HA -0.032 4.318 4.350 0.001 0.000 0.263 384 E C -0.230 176.433 176.600 0.105 0.000 1.000 384 E CA 0.011 56.408 56.400 -0.004 0.000 0.914 384 E CB 0.677 30.321 29.700 -0.093 0.000 0.948 384 E HN 0.634 nan 8.360 nan 0.000 0.444 385 T N 1.549 116.203 114.554 0.168 0.000 2.768 385 T HA 0.346 4.696 4.350 0.001 0.000 0.268 385 T C 0.690 175.445 174.700 0.092 0.000 0.969 385 T CA -0.655 61.527 62.100 0.137 0.000 1.008 385 T CB 0.855 69.830 68.868 0.178 0.000 1.371 385 T HN 0.396 nan 8.240 nan 0.000 0.587 386 K N 0.168 120.615 120.400 0.079 0.000 2.167 386 K HA 0.149 4.469 4.320 0.001 0.000 0.203 386 K C 1.430 178.077 176.600 0.079 0.000 1.052 386 K CA 0.930 57.251 56.287 0.057 0.000 0.956 386 K CB -0.117 32.408 32.500 0.042 0.000 0.735 386 K HN 0.465 nan 8.250 nan 0.000 0.451 387 D N -1.436 119.035 120.400 0.118 0.000 2.348 387 D HA -0.013 4.628 4.640 0.001 0.000 0.211 387 D C -0.735 175.713 176.300 0.247 0.000 0.998 387 D CA 0.480 54.571 54.000 0.152 0.000 0.873 387 D CB 0.228 41.112 40.800 0.139 0.000 0.925 387 D HN 0.134 nan 8.370 nan 0.000 0.524 388 W N 1.928 123.221 121.300 -0.012 0.000 2.968 388 W HA 0.319 4.979 4.660 0.000 0.000 0.337 388 W C -1.577 174.893 176.519 -0.082 0.000 1.060 388 W CA -0.878 56.425 57.345 -0.070 0.000 1.240 388 W CB 1.029 30.419 29.460 -0.115 0.000 1.370 388 W HN -0.192 nan 8.180 nan 0.000 0.459 389 D N 2.478 122.536 120.400 -0.570 0.000 2.744 389 D HA 0.589 5.229 4.640 0.001 0.000 0.304 389 D C 0.662 176.588 176.300 -0.623 0.000 1.179 389 D CA -0.143 53.532 54.000 -0.542 0.000 1.024 389 D CB 0.754 41.441 40.800 -0.189 0.000 1.453 389 D HN 0.312 nan 8.370 nan 0.000 0.529 390 A N -0.354 122.240 122.820 -0.377 0.000 1.902 390 A HA -0.120 4.200 4.320 0.001 0.000 0.217 390 A C 1.739 179.237 177.584 -0.144 0.000 1.181 390 A CA 1.274 53.140 52.037 -0.284 0.000 0.623 390 A CB -1.257 17.646 19.000 -0.162 0.000 0.818 390 A HN 0.676 nan 8.150 nan 0.000 0.443 391 W N 0.997 122.177 121.300 -0.199 0.000 2.355 391 W HA -0.172 4.488 4.660 0.001 0.000 0.309 391 W C 1.872 178.342 176.519 -0.081 0.000 1.206 391 W CA 2.089 59.362 57.345 -0.121 0.000 1.284 391 W CB -0.209 29.204 29.460 -0.079 0.000 1.145 391 W HN 0.354 nan 8.180 nan 0.000 0.502 392 K N -0.212 120.242 120.400 0.089 0.000 2.097 392 K HA -0.158 4.163 4.320 0.001 0.000 0.205 392 K C 1.783 178.463 176.600 0.134 0.000 1.050 392 K CA 1.577 57.938 56.287 0.123 0.000 0.938 392 K CB -0.641 31.968 32.500 0.181 0.000 0.718 392 K HN -0.009 nan 8.250 nan 0.000 0.442 393 V N 1.129 120.994 119.914 -0.082 0.000 2.332 393 V HA -0.327 3.794 4.120 0.001 0.000 0.248 393 V C 2.381 178.513 176.094 0.063 0.000 1.055 393 V CA 1.613 63.935 62.300 0.038 0.000 1.038 393 V CB -0.474 31.237 31.823 -0.187 0.000 0.651 393 V HN 0.443 nan 8.190 nan 0.000 0.450 394 C N -0.570 118.666 119.300 -0.108 0.000 2.435 394 C HA -0.040 4.421 4.460 0.001 0.000 0.279 394 C C 2.624 177.501 174.990 -0.188 0.000 1.321 394 C CA 0.525 59.436 59.018 -0.178 0.000 1.752 394 C CB -1.047 26.481 27.740 -0.355 0.000 1.959 394 C HN 0.520 nan 8.230 nan 0.000 0.500 395 L N 0.273 121.368 121.223 -0.213 0.000 2.046 395 L HA -0.167 4.174 4.340 0.001 0.000 0.208 395 L C 2.857 179.732 176.870 0.008 0.000 1.077 395 L CA 1.559 56.321 54.840 -0.130 0.000 0.747 395 L CB -0.687 41.329 42.059 -0.071 0.000 0.896 395 L HN 0.330 nan 8.230 nan 0.000 0.432 396 R N -0.206 120.351 120.500 0.094 0.000 2.115 396 R HA -0.154 4.187 4.340 0.001 0.000 0.226 396 R C 2.290 178.640 176.300 0.083 0.000 1.100 396 R CA 0.869 57.029 56.100 0.100 0.000 0.980 396 R CB -0.066 30.321 30.300 0.146 0.000 0.875 396 R HN 0.134 nan 8.270 nan 0.000 0.445 397 L N 1.453 122.731 121.223 0.092 0.000 1.989 397 L HA -0.222 4.118 4.340 0.001 0.000 0.211 397 L C 2.542 179.462 176.870 0.084 0.000 1.071 397 L CA 1.874 56.757 54.840 0.072 0.000 0.749 397 L CB -0.765 41.334 42.059 0.067 0.000 0.890 397 L HN 0.172 nan 8.230 nan 0.000 0.431 398 R N -0.451 120.092 120.500 0.071 0.000 2.096 398 R HA -0.207 4.133 4.340 0.001 0.000 0.240 398 R C 1.816 178.251 176.300 0.224 0.000 1.139 398 R CA 2.088 58.273 56.100 0.143 0.000 0.952 398 R CB -0.452 29.862 30.300 0.023 0.000 0.854 398 R HN 0.377 nan 8.270 nan 0.000 0.436 399 D N 0.173 120.646 120.400 0.122 0.000 2.221 399 D HA -0.133 4.507 4.640 0.001 0.000 0.204 399 D C 0.700 177.031 176.300 0.052 0.000 0.982 399 D CA 1.278 55.330 54.000 0.088 0.000 0.857 399 D CB -0.312 40.517 40.800 0.048 0.000 0.934 399 D HN 0.486 nan 8.370 nan 0.000 0.475 400 N N -0.915 117.818 118.700 0.055 0.000 2.251 400 N HA 0.259 4.999 4.740 0.001 0.000 0.217 400 N C 0.636 176.173 175.510 0.045 0.000 1.124 400 N CA 0.202 53.269 53.050 0.028 0.000 0.843 400 N CB 1.128 39.626 38.487 0.017 0.000 1.024 400 N HN 0.101 nan 8.380 nan 0.000 0.501 401 G N 1.276 110.122 108.800 0.077 0.000 2.130 401 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 401 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 401 G C -0.374 174.694 174.900 0.280 0.000 0.999 401 G CA -0.246 44.895 45.100 0.069 0.000 0.686 401 G HN 0.298 nan 8.290 nan 0.000 0.515 402 L N 0.232 121.619 121.223 0.273 0.000 2.438 402 L HA 0.772 5.113 4.340 0.001 0.000 0.270 402 L C -0.467 176.506 176.870 0.171 0.000 0.972 402 L CA -1.089 53.882 54.840 0.217 0.000 0.831 402 L CB 1.429 43.465 42.059 -0.037 0.000 1.273 402 L HN 0.059 nan 8.230 nan 0.000 0.405 403 L N 5.489 126.822 121.223 0.183 0.000 2.265 403 L HA 0.863 5.203 4.340 0.001 0.000 0.289 403 L C -0.098 176.855 176.870 0.137 0.000 1.033 403 L CA -0.188 54.697 54.840 0.074 0.000 0.814 403 L CB 1.392 43.437 42.059 -0.023 0.000 1.203 403 L HN 0.763 nan 8.230 nan 0.000 0.423 404 A N 4.176 127.038 122.820 0.069 0.000 2.569 404 A HA 0.857 5.178 4.320 0.001 0.000 0.290 404 A C -1.328 176.201 177.584 -0.091 0.000 1.136 404 A CA -0.708 51.375 52.037 0.077 0.000 0.710 404 A CB 2.298 21.424 19.000 0.210 0.000 1.303 404 A HN 0.586 nan 8.150 nan 0.000 0.413 405 K N 0.442 120.772 120.400 -0.118 0.000 2.498 405 K HA 0.633 4.953 4.320 0.001 0.000 0.254 405 K C -3.067 173.447 176.600 -0.144 0.000 0.933 405 K CA -1.814 54.368 56.287 -0.176 0.000 0.806 405 K CB 2.328 34.745 32.500 -0.139 0.000 1.301 405 K HN 0.428 nan 8.250 nan 0.000 0.432 406 P HA 0.064 nan 4.420 nan 0.000 0.272 406 P C 0.075 177.343 177.300 -0.052 0.000 1.223 406 P CA -0.332 62.731 63.100 -0.062 0.000 0.784 406 P CB 0.963 32.685 31.700 0.036 0.000 0.923 407 T N -2.282 112.233 114.554 -0.066 0.000 3.044 407 T HA 0.108 4.458 4.350 0.001 0.000 0.255 407 T C 0.279 174.737 174.700 -0.403 0.000 1.073 407 T CA 0.802 62.807 62.100 -0.159 0.000 1.125 407 T CB -0.440 68.415 68.868 -0.022 0.000 0.908 407 T HN 0.437 nan 8.240 nan 0.000 0.480 408 H N -1.589 117.451 119.070 -0.050 0.000 2.966 408 H HA 0.624 5.181 4.556 0.001 0.000 0.330 408 H C 1.334 176.631 175.328 -0.052 0.000 1.292 408 H CA -0.556 55.465 56.048 -0.046 0.000 1.127 408 H CB 0.680 30.408 29.762 -0.056 0.000 1.863 408 H HN 0.011 nan 8.280 nan 0.000 0.543 409 G N -0.295 108.552 108.800 0.077 0.000 2.479 409 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 409 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 409 G C 0.429 175.283 174.900 -0.075 0.000 1.115 409 G CA 1.403 46.498 45.100 -0.008 0.000 0.757 409 G HN 0.777 nan 8.290 nan 0.000 0.560 410 D N -1.018 119.350 120.400 -0.054 0.000 2.503 410 D HA 0.154 4.795 4.640 0.001 0.000 0.218 410 D C 0.354 176.590 176.300 -0.107 0.000 1.183 410 D CA -0.386 53.544 54.000 -0.117 0.000 0.827 410 D CB -0.095 40.651 40.800 -0.091 0.000 1.034 410 D HN 0.295 nan 8.370 nan 0.000 0.510 411 I N 1.021 121.554 120.570 -0.062 0.000 2.447 411 I HA 0.394 4.565 4.170 0.001 0.000 0.287 411 I C -0.658 175.388 176.117 -0.118 0.000 1.023 411 I CA -0.904 60.354 61.300 -0.069 0.000 1.083 411 I CB 2.294 40.297 38.000 0.005 0.000 1.245 411 I HN -0.251 nan 8.210 nan 0.000 0.434 412 I N 5.775 126.208 120.570 -0.228 0.000 2.389 412 I HA 0.421 4.591 4.170 0.001 0.000 0.288 412 I C 0.070 175.868 176.117 -0.531 0.000 0.999 412 I CA -0.571 60.500 61.300 -0.381 0.000 1.129 412 I CB 1.737 39.434 38.000 -0.505 0.000 1.288 412 I HN 0.546 nan 8.210 nan 0.000 0.444 413 R N 5.473 125.733 120.500 -0.401 0.000 2.357 413 R HA 0.511 4.851 4.340 0.001 0.000 0.296 413 R C -1.676 174.426 176.300 -0.331 0.000 1.052 413 R CA -0.175 55.750 56.100 -0.291 0.000 0.988 413 R CB 0.704 30.930 30.300 -0.123 0.000 1.025 413 R HN 0.330 nan 8.270 nan 0.000 0.469 414 F N 2.639 122.638 119.950 0.082 0.000 2.499 414 F HA 0.525 5.053 4.527 0.001 0.000 0.333 414 F C -0.237 175.600 175.800 0.062 0.000 1.138 414 F CA -1.000 57.103 58.000 0.170 0.000 0.945 414 F CB 2.282 41.430 39.000 0.247 0.000 1.181 414 F HN 0.651 nan 8.300 nan 0.000 0.435 415 A N 5.455 128.381 122.820 0.178 0.000 3.156 415 A HA 0.577 4.897 4.320 0.001 0.000 0.311 415 A C -2.995 174.469 177.584 -0.199 0.000 1.129 415 A CA -1.295 50.727 52.037 -0.026 0.000 0.809 415 A CB 0.427 19.431 19.000 0.008 0.000 1.257 415 A HN 0.264 nan 8.150 nan 0.000 0.491 416 P HA 0.380 nan 4.420 nan 0.000 0.274 416 P C -2.821 174.302 177.300 -0.295 0.000 1.237 416 P CA -1.415 61.306 63.100 -0.632 0.000 0.793 416 P CB 0.102 31.091 31.700 -1.185 0.000 0.977 417 P HA 0.084 nan 4.420 nan 0.000 0.268 417 P C 0.812 178.042 177.300 -0.117 0.000 1.208 417 P CA 0.303 63.328 63.100 -0.125 0.000 0.777 417 P CB 0.206 31.853 31.700 -0.088 0.000 0.875 418 L N 1.776 122.952 121.223 -0.080 0.000 2.599 418 L HA -0.031 4.309 4.340 0.001 0.000 0.230 418 L C 1.734 178.578 176.870 -0.044 0.000 1.141 418 L CA 0.384 55.183 54.840 -0.069 0.000 0.877 418 L CB -0.609 41.412 42.059 -0.063 0.000 1.009 418 L HN 0.262 nan 8.230 nan 0.000 0.447 419 V N -2.811 117.087 119.914 -0.025 0.000 3.573 419 V HA 0.072 4.192 4.120 0.001 0.000 0.270 419 V C 1.169 177.258 176.094 -0.009 0.000 1.221 419 V CA -0.171 62.130 62.300 0.002 0.000 1.163 419 V CB -0.649 31.198 31.823 0.040 0.000 0.847 419 V HN 0.245 nan 8.190 nan 0.000 0.468 420 I N 2.080 122.628 120.570 -0.036 0.000 2.710 420 I HA 0.112 4.282 4.170 0.001 0.000 0.286 420 I C 0.718 176.835 176.117 -0.000 0.000 1.181 420 I CA 0.317 61.601 61.300 -0.026 0.000 1.430 420 I CB 0.358 38.320 38.000 -0.064 0.000 1.367 420 I HN 0.299 nan 8.210 nan 0.000 0.577 421 K N 5.891 126.309 120.400 0.029 0.000 2.090 421 K HA 0.148 4.469 4.320 0.001 0.000 0.249 421 K C 0.740 177.361 176.600 0.036 0.000 0.995 421 K CA -0.577 55.730 56.287 0.034 0.000 0.914 421 K CB 1.130 33.660 32.500 0.051 0.000 1.057 421 K HN 0.598 nan 8.250 nan 0.000 0.462 422 E N 1.418 121.634 120.200 0.027 0.000 2.085 422 E HA -0.269 4.081 4.350 0.001 0.000 0.194 422 E C 1.112 177.728 176.600 0.028 0.000 0.994 422 E CA 2.139 58.552 56.400 0.021 0.000 0.801 422 E CB 0.099 29.809 29.700 0.017 0.000 0.743 422 E HN 0.666 nan 8.360 nan 0.000 0.453 423 D N 0.207 120.633 120.400 0.043 0.000 2.144 423 D HA -0.208 4.433 4.640 0.001 0.000 0.199 423 D C 1.501 177.846 176.300 0.076 0.000 0.984 423 D CA 1.307 55.339 54.000 0.053 0.000 0.834 423 D CB -0.564 40.274 40.800 0.062 0.000 0.955 423 D HN 0.360 nan 8.370 nan 0.000 0.465 424 E N -0.305 119.964 120.200 0.114 0.000 2.072 424 E HA -0.065 4.285 4.350 0.001 0.000 0.191 424 E C 2.104 178.723 176.600 0.030 0.000 0.985 424 E CA 0.374 56.890 56.400 0.193 0.000 0.801 424 E CB -0.162 29.699 29.700 0.269 0.000 0.750 424 E HN 0.181 nan 8.360 nan 0.000 0.452 425 L N 1.329 122.565 121.223 0.022 0.000 2.042 425 L HA -0.187 4.154 4.340 0.001 0.000 0.210 425 L C 2.152 178.975 176.870 -0.079 0.000 1.076 425 L CA 1.741 56.580 54.840 -0.002 0.000 0.749 425 L CB -0.063 42.005 42.059 0.015 0.000 0.893 425 L HN -0.066 nan 8.230 nan 0.000 0.432 426 R N -0.771 119.695 120.500 -0.057 0.000 2.115 426 R HA -0.154 4.186 4.340 0.001 0.000 0.226 426 R C 2.203 178.437 176.300 -0.110 0.000 1.100 426 R CA 1.290 57.348 56.100 -0.070 0.000 0.980 426 R CB -0.280 30.002 30.300 -0.030 0.000 0.875 426 R HN 0.552 nan 8.270 nan 0.000 0.445 427 E N 0.558 120.691 120.200 -0.111 0.000 2.051 427 E HA -0.147 4.203 4.350 0.001 0.000 0.192 427 E C 1.657 178.038 176.600 -0.365 0.000 0.991 427 E CA 1.430 57.747 56.400 -0.139 0.000 0.799 427 E CB 0.154 29.867 29.700 0.022 0.000 0.748 427 E HN 0.139 nan 8.360 nan 0.000 0.449 428 S N 0.605 115.916 115.700 -0.648 0.000 2.370 428 S HA -0.154 4.316 4.470 0.001 0.000 0.226 428 S C 1.955 176.213 174.600 -0.570 0.000 1.033 428 S CA 1.089 58.774 58.200 -0.857 0.000 1.011 428 S CB -0.235 62.414 63.200 -0.920 0.000 0.852 428 S HN 0.295 nan 8.310 nan 0.000 0.457 429 I N 1.557 121.902 120.570 -0.376 0.000 2.226 429 I HA -0.169 4.001 4.170 0.001 0.000 0.245 429 I C 2.650 178.641 176.117 -0.211 0.000 1.100 429 I CA 1.110 62.244 61.300 -0.277 0.000 1.374 429 I CB -0.278 37.623 38.000 -0.165 0.000 1.057 429 I HN 0.237 nan 8.210 nan 0.000 0.413 430 E N 0.711 120.806 120.200 -0.175 0.000 2.085 430 E HA -0.216 4.135 4.350 0.001 0.000 0.194 430 E C 2.288 178.816 176.600 -0.119 0.000 0.994 430 E CA 1.397 57.727 56.400 -0.118 0.000 0.801 430 E CB -0.175 29.474 29.700 -0.084 0.000 0.743 430 E HN 0.543 nan 8.360 nan 0.000 0.453 431 I N 0.751 121.219 120.570 -0.170 0.000 2.179 431 I HA -0.276 3.894 4.170 0.001 0.000 0.242 431 I C 2.463 178.501 176.117 -0.131 0.000 1.088 431 I CA 0.895 62.111 61.300 -0.140 0.000 1.357 431 I CB -0.247 37.653 38.000 -0.168 0.000 1.051 431 I HN 0.047 nan 8.210 nan 0.000 0.409 432 I N 0.817 121.256 120.570 -0.218 0.000 2.163 432 I HA -0.326 3.844 4.170 0.001 0.000 0.243 432 I C 2.263 178.353 176.117 -0.044 0.000 1.085 432 I CA 1.385 62.587 61.300 -0.164 0.000 1.347 432 I CB -0.581 37.218 38.000 -0.335 0.000 1.044 432 I HN 0.312 nan 8.210 nan 0.000 0.408 433 N N 1.137 119.801 118.700 -0.060 0.000 2.025 433 N HA -0.241 4.499 4.740 0.001 0.000 0.194 433 N C 1.764 177.283 175.510 0.015 0.000 1.044 433 N CA 1.400 54.444 53.050 -0.010 0.000 0.851 433 N CB -0.525 37.945 38.487 -0.028 0.000 1.036 433 N HN 0.357 nan 8.380 nan 0.000 0.422 434 K N 0.477 120.872 120.400 -0.008 0.000 2.044 434 K HA -0.137 4.183 4.320 0.001 0.000 0.210 434 K C 1.647 178.261 176.600 0.023 0.000 1.049 434 K CA 1.789 58.075 56.287 -0.003 0.000 0.927 434 K CB -0.244 32.244 32.500 -0.021 0.000 0.713 434 K HN 0.118 nan 8.250 nan 0.000 0.443 435 T N 2.009 116.592 114.554 0.048 0.000 2.674 435 T HA -0.102 4.248 4.350 0.001 0.000 0.265 435 T C 1.904 176.771 174.700 0.278 0.000 1.039 435 T CA 1.200 63.367 62.100 0.112 0.000 1.150 435 T CB -0.092 68.854 68.868 0.131 0.000 0.864 435 T HN 0.145 nan 8.240 nan 0.000 0.427 436 I N 1.181 121.919 120.570 0.280 0.000 2.163 436 I HA -0.076 4.094 4.170 0.001 0.000 0.243 436 I C 2.109 178.424 176.117 0.331 0.000 1.085 436 I CA 1.513 63.037 61.300 0.374 0.000 1.347 436 I CB -0.828 37.321 38.000 0.247 0.000 1.044 436 I HN 0.280 nan 8.210 nan 0.000 0.408 437 L N 0.509 121.834 121.223 0.171 0.000 2.610 437 L HA -0.056 4.284 4.340 0.001 0.000 0.232 437 L C 2.254 179.155 176.870 0.052 0.000 1.149 437 L CA 0.570 55.463 54.840 0.089 0.000 0.872 437 L CB -0.500 41.584 42.059 0.041 0.000 0.992 437 L HN 0.274 nan 8.230 nan 0.000 0.447 438 S N -1.110 114.617 115.700 0.045 0.000 2.558 438 S HA 0.091 4.561 4.470 0.001 0.000 0.217 438 S C 0.646 175.126 174.600 -0.200 0.000 0.975 438 S CA -0.311 57.825 58.200 -0.106 0.000 0.912 438 S CB -0.251 62.832 63.200 -0.194 0.000 0.776 438 S HN 0.135 nan 8.310 nan 0.000 0.526 439 F N 0.000 119.900 119.950 -0.083 0.000 2.286 439 F HA 0.000 4.527 4.527 0.001 0.000 0.279 439 F CA 0.000 57.898 58.000 -0.170 0.000 1.383 439 F CB 0.000 38.790 39.000 -0.350 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574