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 2byj_1_B DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNY 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 PGEHGSTYGG 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 45.096 45.100 -0.007 0.000 0.502 37 P HA 0.526 nan 4.420 nan 0.000 0.278 37 P C -2.592 174.696 177.300 -0.020 0.000 1.238 37 P CA -0.865 62.226 63.100 -0.015 0.000 0.794 37 P CB 0.226 31.916 31.700 -0.016 0.000 0.955 38 P HA 0.108 nan 4.420 nan 0.000 0.268 38 P C 0.258 177.525 177.300 -0.056 0.000 1.205 38 P CA 0.000 63.079 63.100 -0.035 0.000 0.771 38 P CB 0.304 31.983 31.700 -0.035 0.000 0.858 39 T N 0.573 115.085 114.554 -0.071 0.000 2.788 39 T HA 0.103 4.453 4.350 0.001 0.000 0.280 39 T C 1.599 176.183 174.700 -0.194 0.000 0.984 39 T CA -0.166 61.876 62.100 -0.097 0.000 0.972 39 T CB 0.317 69.140 68.868 -0.074 0.000 1.039 39 T HN 0.236 nan 8.240 nan 0.000 0.530 40 S N 0.739 116.290 115.700 -0.248 0.000 2.368 40 S HA -0.105 4.366 4.470 0.001 0.000 0.225 40 S C 1.756 175.745 174.600 -1.018 0.000 1.030 40 S CA 1.085 58.966 58.200 -0.532 0.000 0.999 40 S CB -0.344 62.643 63.200 -0.355 0.000 0.844 40 S HN 0.686 nan 8.310 nan 0.000 0.459 41 D N 0.983 121.056 120.400 -0.546 0.000 2.178 41 D HA -0.098 4.542 4.640 0.001 0.000 0.201 41 D C 1.363 177.544 176.300 -0.198 0.000 0.980 41 D CA 0.900 54.714 54.000 -0.311 0.000 0.842 41 D CB -0.255 40.520 40.800 -0.040 0.000 0.948 41 D HN 0.302 nan 8.370 nan 0.000 0.472 42 D N 0.416 120.709 120.400 -0.178 0.000 2.117 42 D HA -0.071 4.569 4.640 0.001 0.000 0.198 42 D C 2.278 178.537 176.300 -0.068 0.000 0.982 42 D CA 0.308 54.261 54.000 -0.077 0.000 0.828 42 D CB -0.186 40.580 40.800 -0.056 0.000 0.967 42 D HN 0.295 nan 8.370 nan 0.000 0.464 43 I N 0.431 120.892 120.570 -0.181 0.000 2.226 43 I HA -0.265 3.905 4.170 0.001 0.000 0.245 43 I C 1.982 178.133 176.117 0.057 0.000 1.100 43 I CA 0.692 61.932 61.300 -0.100 0.000 1.374 43 I CB -0.115 37.782 38.000 -0.172 0.000 1.057 43 I HN -0.100 nan 8.210 nan 0.000 0.413 44 F N 0.979 120.949 119.950 0.034 0.000 2.075 44 F HA -0.211 4.316 4.527 0.001 0.000 0.297 44 F C 2.631 178.467 175.800 0.059 0.000 1.113 44 F CA 1.399 59.417 58.000 0.030 0.000 1.218 44 F CB -1.413 37.588 39.000 0.002 0.000 0.984 44 F HN 0.196 nan 8.300 nan 0.000 0.472 45 E N 1.075 121.412 120.200 0.228 0.000 2.070 45 E HA -0.300 4.050 4.350 0.001 0.000 0.197 45 E C 2.477 179.187 176.600 0.184 0.000 1.004 45 E CA 1.722 58.226 56.400 0.173 0.000 0.805 45 E CB -0.326 29.439 29.700 0.108 0.000 0.744 45 E HN 0.404 nan 8.360 nan 0.000 0.451 46 R N 0.432 121.033 120.500 0.167 0.000 2.066 46 R HA -0.120 4.220 4.340 0.001 0.000 0.232 46 R C 2.361 178.793 176.300 0.220 0.000 1.131 46 R CA 1.742 57.968 56.100 0.210 0.000 0.955 46 R CB -0.063 30.358 30.300 0.201 0.000 0.851 46 R HN 0.249 nan 8.270 nan 0.000 0.432 47 E N -0.698 119.616 120.200 0.189 0.000 2.153 47 E HA -0.242 4.108 4.350 0.001 0.000 0.194 47 E C 1.675 178.328 176.600 0.089 0.000 0.988 47 E CA 1.141 57.630 56.400 0.148 0.000 0.811 47 E CB -0.164 29.619 29.700 0.139 0.000 0.746 47 E HN 0.377 nan 8.360 nan 0.000 0.466 48 Y N 1.812 122.098 120.300 -0.024 0.000 2.165 48 Y HA -0.243 4.307 4.550 0.001 0.000 0.286 48 Y C 2.297 178.167 175.900 -0.049 0.000 1.155 48 Y CA 1.798 59.846 58.100 -0.087 0.000 1.164 48 Y CB 0.027 38.503 38.460 0.026 0.000 0.978 48 Y HN -0.172 nan 8.280 nan 0.000 0.513 49 K N -1.483 118.866 120.400 -0.084 0.000 2.044 49 K HA -0.135 4.185 4.320 0.001 0.000 0.204 49 K C 1.099 177.451 176.600 -0.413 0.000 1.049 49 K CA 1.595 57.665 56.287 -0.362 0.000 0.945 49 K CB -0.289 31.835 32.500 -0.627 0.000 0.724 49 K HN 0.325 nan 8.250 nan 0.000 0.440 50 Y N -0.499 119.811 120.300 0.016 0.000 2.458 50 Y HA 0.330 4.881 4.550 0.001 0.000 0.256 50 Y C 0.755 176.657 175.900 0.003 0.000 1.159 50 Y CA -0.218 57.889 58.100 0.011 0.000 1.261 50 Y CB 1.060 39.532 38.460 0.020 0.000 1.119 50 Y HN 0.016 nan 8.280 nan 0.000 0.524 51 G N -0.077 108.776 108.800 0.087 0.000 2.453 51 G HA2 0.632 4.592 3.960 0.001 0.000 0.323 51 G HA3 0.632 4.592 3.960 0.001 0.000 0.323 51 G C -0.575 174.319 174.900 -0.010 0.000 1.198 51 G CA -0.524 44.605 45.100 0.048 0.000 0.959 51 G HN 0.233 nan 8.290 nan 0.000 0.482 52 A N 0.031 122.866 122.820 0.025 0.000 2.429 52 A HA 0.355 4.675 4.320 0.001 0.000 0.242 52 A C 0.247 177.832 177.584 0.001 0.000 1.088 52 A CA 0.069 52.135 52.037 0.048 0.000 0.784 52 A CB 0.103 19.128 19.000 0.042 0.000 1.038 52 A HN 0.822 nan 8.150 nan 0.000 0.501 53 H N 0.492 119.564 119.070 0.002 0.000 2.550 53 H HA 0.109 4.665 4.556 0.001 0.000 0.304 53 H C 1.100 176.440 175.328 0.020 0.000 1.086 53 H CA 0.334 56.401 56.048 0.030 0.000 1.089 53 H CB 0.085 29.846 29.762 -0.001 0.000 1.528 53 H HN 0.736 nan 8.280 nan 0.000 0.539 54 N N -0.167 118.554 118.700 0.035 0.000 2.398 54 N HA -0.081 4.660 4.740 0.001 0.000 0.188 54 N C -0.620 174.718 175.510 -0.288 0.000 1.122 54 N CA 0.315 53.289 53.050 -0.126 0.000 0.866 54 N CB 0.374 38.725 38.487 -0.226 0.000 0.970 54 N HN 0.226 nan 8.380 nan 0.000 0.462 55 Y N -0.549 119.790 120.300 0.065 0.000 2.553 55 Y HA 0.351 4.902 4.550 0.001 0.000 0.347 55 Y C -0.493 175.474 175.900 0.112 0.000 1.019 55 Y CA -1.137 57.001 58.100 0.063 0.000 1.032 55 Y CB 1.505 39.984 38.460 0.032 0.000 1.284 55 Y HN 0.040 nan 8.280 nan 0.000 0.466 56 H N 3.787 122.968 119.070 0.185 0.000 2.736 56 H HA 0.387 4.943 4.556 0.001 0.000 0.271 56 H C -2.689 172.721 175.328 0.137 0.000 1.184 56 H CA -2.001 54.097 56.048 0.083 0.000 1.378 56 H CB 1.101 30.830 29.762 -0.055 0.000 1.428 56 H HN 0.481 nan 8.280 nan 0.000 0.500 57 P HA 0.080 nan 4.420 nan 0.000 0.276 57 P C -0.338 176.932 177.300 -0.050 0.000 1.252 57 P CA -0.874 62.187 63.100 -0.066 0.000 0.802 57 P CB 1.342 32.966 31.700 -0.126 0.000 1.035 58 L N 2.989 124.171 121.223 -0.068 0.000 2.462 58 L HA 0.222 4.562 4.340 0.001 0.000 0.272 58 L C -2.060 174.653 176.870 -0.262 0.000 1.166 58 L CA -1.573 53.115 54.840 -0.253 0.000 0.880 58 L CB -0.433 41.404 42.059 -0.370 0.000 1.142 58 L HN 0.273 nan 8.230 nan 0.000 0.473 59 P HA 0.099 nan 4.420 nan 0.000 0.262 59 P C -1.530 175.742 177.300 -0.046 0.000 1.455 59 P CA 0.230 63.067 63.100 -0.438 0.000 1.217 59 P CB -0.130 31.340 31.700 -0.383 0.000 1.625 60 V N 0.420 120.372 119.914 0.063 0.000 2.817 60 V HA 0.762 4.882 4.120 0.001 0.000 0.303 60 V C -0.437 175.767 176.094 0.184 0.000 1.151 60 V CA -1.455 60.914 62.300 0.115 0.000 0.929 60 V CB 1.884 33.585 31.823 -0.203 0.000 1.030 60 V HN 0.289 nan 8.190 nan 0.000 0.427 61 A N 5.561 128.473 122.820 0.154 0.000 2.511 61 A HA 0.766 5.086 4.320 0.001 0.000 0.340 61 A C -0.543 177.068 177.584 0.045 0.000 1.396 61 A CA -0.448 51.639 52.037 0.084 0.000 0.887 61 A CB 0.093 19.061 19.000 -0.055 0.000 1.145 61 A HN 0.714 nan 8.150 nan 0.000 0.497 62 L N 2.348 123.590 121.223 0.031 0.000 2.331 62 L HA 0.305 4.645 4.340 0.001 0.000 0.278 62 L C 1.310 178.211 176.870 0.050 0.000 1.106 62 L CA 0.470 55.335 54.840 0.041 0.000 0.824 62 L CB 0.570 42.627 42.059 -0.003 0.000 1.142 62 L HN 0.940 nan 8.230 nan 0.000 0.443 63 E N 1.872 122.119 120.200 0.079 0.000 2.465 63 E HA 0.167 4.517 4.350 0.001 0.000 0.209 63 E C 0.512 177.152 176.600 0.065 0.000 0.951 63 E CA -0.318 56.117 56.400 0.057 0.000 0.997 63 E CB 0.951 30.677 29.700 0.043 0.000 1.025 63 E HN 0.517 nan 8.360 nan 0.000 0.500 64 R N -0.009 120.565 120.500 0.123 0.000 2.698 64 R HA 0.602 4.942 4.340 0.001 0.000 0.275 64 R C -1.520 174.932 176.300 0.254 0.000 1.001 64 R CA -0.504 55.683 56.100 0.145 0.000 0.896 64 R CB 2.303 32.646 30.300 0.072 0.000 1.218 64 R HN 0.134 nan 8.270 nan 0.000 0.462 65 G N 2.186 111.100 108.800 0.190 0.000 2.731 65 G HA2 0.510 4.470 3.960 0.001 0.000 0.298 65 G HA3 0.510 4.470 3.960 0.001 0.000 0.298 65 G C -1.890 173.193 174.900 0.305 0.000 1.424 65 G CA -0.415 44.758 45.100 0.121 0.000 1.029 65 G HN 0.393 nan 8.290 nan 0.000 0.518 66 K N 1.342 122.019 120.400 0.461 0.000 2.619 66 K HA 0.630 4.951 4.320 0.001 0.000 0.251 66 K C 0.767 177.582 176.600 0.359 0.000 0.987 66 K CA 0.811 57.341 56.287 0.405 0.000 0.844 66 K CB 1.174 33.913 32.500 0.398 0.000 1.237 66 K HN 1.862 nan 8.250 nan 0.000 0.447 67 G N 3.961 112.923 108.800 0.269 0.000 2.602 67 G HA2 -0.374 3.587 3.960 0.001 0.000 0.310 67 G HA3 -0.374 3.587 3.960 0.001 0.000 0.310 67 G C 0.896 175.868 174.900 0.120 0.000 1.183 67 G CA 0.547 45.745 45.100 0.163 0.000 0.979 67 G HN 1.071 nan 8.290 nan 0.000 0.545 68 I N -1.717 118.814 120.570 -0.066 0.000 3.578 68 I HA 0.476 4.646 4.170 0.001 0.000 0.295 68 I C 0.582 176.550 176.117 -0.249 0.000 1.280 68 I CA -0.011 61.177 61.300 -0.187 0.000 1.347 68 I CB -0.076 37.729 38.000 -0.324 0.000 1.051 68 I HN 0.223 nan 8.210 nan 0.000 0.460 69 Y N 1.594 121.877 120.300 -0.028 0.000 2.457 69 Y HA 0.762 5.312 4.550 0.001 0.000 0.333 69 Y C -0.213 175.456 175.900 -0.386 0.000 1.119 69 Y CA -1.091 56.790 58.100 -0.365 0.000 1.143 69 Y CB 1.573 39.592 38.460 -0.735 0.000 1.230 69 Y HN -0.099 nan 8.280 nan 0.000 0.469 70 L N 1.783 122.819 121.223 -0.313 0.000 2.388 70 L HA 0.493 4.833 4.340 0.001 0.000 0.264 70 L C -1.256 175.466 176.870 -0.246 0.000 0.998 70 L CA -0.699 54.029 54.840 -0.186 0.000 0.817 70 L CB 2.222 44.223 42.059 -0.097 0.000 1.338 70 L HN 0.530 nan 8.230 nan 0.000 0.414 71 W N 1.695 123.048 121.300 0.088 0.000 2.600 71 W HA 0.254 4.914 4.660 0.001 0.000 0.325 71 W C -0.525 176.063 176.519 0.115 0.000 1.034 71 W CA -0.834 56.573 57.345 0.104 0.000 1.226 71 W CB 2.219 31.687 29.460 0.013 0.000 1.379 71 W HN 0.534 nan 8.180 nan 0.000 0.466 72 D N -0.415 120.215 120.400 0.383 0.000 2.447 72 D HA 0.107 4.747 4.640 0.001 0.000 0.265 72 D C 1.180 177.583 176.300 0.171 0.000 1.250 72 D CA -0.435 53.714 54.000 0.249 0.000 1.046 72 D CB 0.200 41.172 40.800 0.286 0.000 1.095 72 D HN 0.141 nan 8.370 nan 0.000 0.555 73 V N -2.701 117.268 119.914 0.091 0.000 2.809 73 V HA -0.073 4.048 4.120 0.001 0.000 0.256 73 V C 1.466 177.583 176.094 0.039 0.000 1.080 73 V CA 1.345 63.672 62.300 0.044 0.000 1.102 73 V CB -1.066 30.754 31.823 -0.006 0.000 0.705 73 V HN 0.399 nan 8.190 nan 0.000 0.475 74 E N 1.217 121.450 120.200 0.056 0.000 2.481 74 E HA 0.323 4.673 4.350 0.001 0.000 0.195 74 E C 1.752 178.383 176.600 0.051 0.000 1.047 74 E CA 0.956 57.381 56.400 0.041 0.000 0.867 74 E CB 0.104 29.828 29.700 0.041 0.000 0.858 74 E HN 0.834 nan 8.360 nan 0.000 0.513 75 G N 0.703 109.559 108.800 0.093 0.000 2.179 75 G HA2 -0.295 3.666 3.960 0.001 0.000 0.220 75 G HA3 -0.295 3.666 3.960 0.001 0.000 0.220 75 G C 0.160 175.156 174.900 0.160 0.000 0.990 75 G CA -0.239 44.932 45.100 0.118 0.000 0.646 75 G HN 0.170 nan 8.290 nan 0.000 0.517 76 R N 0.680 121.225 120.500 0.075 0.000 2.491 76 R HA 0.437 4.778 4.340 0.001 0.000 0.283 76 R C 0.408 176.527 176.300 -0.302 0.000 1.072 76 R CA 0.106 56.123 56.100 -0.138 0.000 1.048 76 R CB 0.695 30.847 30.300 -0.246 0.000 0.983 76 R HN 0.254 nan 8.270 nan 0.000 0.450 77 K N 2.745 122.833 120.400 -0.519 0.000 2.156 77 K HA 0.257 4.578 4.320 0.001 0.000 0.271 77 K C -1.369 174.741 176.600 -0.816 0.000 0.995 77 K CA -0.378 55.436 56.287 -0.789 0.000 0.890 77 K CB 0.730 32.804 32.500 -0.711 0.000 1.073 77 K HN 0.385 nan 8.250 nan 0.000 0.454 78 Y N 2.123 122.163 120.300 -0.434 0.000 2.512 78 Y HA 0.354 4.904 4.550 0.001 0.000 0.348 78 Y C -0.641 175.189 175.900 -0.116 0.000 0.990 78 Y CA -0.943 57.047 58.100 -0.184 0.000 1.033 78 Y CB 1.142 39.550 38.460 -0.087 0.000 1.259 78 Y HN 0.388 nan 8.280 nan 0.000 0.461 79 F N 1.752 121.846 119.950 0.239 0.000 2.467 79 F HA 0.117 4.644 4.527 0.001 0.000 0.362 79 F C 0.528 176.499 175.800 0.284 0.000 1.090 79 F CA -0.373 57.774 58.000 0.245 0.000 1.202 79 F CB 0.424 39.578 39.000 0.256 0.000 1.113 79 F HN 0.403 nan 8.300 nan 0.000 0.541 80 D N 4.034 124.656 120.400 0.369 0.000 2.374 80 D HA 0.067 4.707 4.640 0.001 0.000 0.240 80 D C -0.385 176.100 176.300 0.309 0.000 1.229 80 D CA 0.094 54.268 54.000 0.290 0.000 0.895 80 D CB -0.130 40.812 40.800 0.237 0.000 1.046 80 D HN 0.272 nan 8.370 nan 0.000 0.498 81 F N 3.758 123.787 119.950 0.133 0.000 2.837 81 F HA 0.217 4.745 4.527 0.001 0.000 0.298 81 F C 0.937 176.807 175.800 0.117 0.000 1.161 81 F CA -0.323 57.761 58.000 0.140 0.000 1.353 81 F CB 0.443 39.565 39.000 0.203 0.000 0.951 81 F HN 0.361 nan 8.300 nan 0.000 0.508 82 L N -1.041 120.273 121.223 0.153 0.000 2.758 82 L HA 0.303 4.643 4.340 0.001 0.000 0.234 82 L C 1.195 178.078 176.870 0.023 0.000 1.049 82 L CA 0.775 55.659 54.840 0.074 0.000 0.908 82 L CB -0.020 42.070 42.059 0.052 0.000 1.362 82 L HN -0.054 nan 8.230 nan 0.000 0.499 83 S N 0.555 116.268 115.700 0.022 0.000 3.641 83 S HA -0.200 4.270 4.470 0.001 0.000 0.346 83 S C 0.598 175.178 174.600 -0.033 0.000 1.074 83 S CA 0.711 58.889 58.200 -0.036 0.000 1.026 83 S CB -2.337 60.818 63.200 -0.074 0.000 0.908 83 S HN 0.609 nan 8.310 nan 0.000 0.479 84 S N -0.135 115.571 115.700 0.009 0.000 3.614 84 S HA -0.228 4.242 4.470 0.001 0.000 0.360 84 S C 0.597 175.193 174.600 -0.006 0.000 1.023 84 S CA 0.634 58.837 58.200 0.005 0.000 1.114 84 S CB -1.430 61.778 63.200 0.013 0.000 0.907 84 S HN 1.357 nan 8.310 nan 0.000 0.470 85 I N -2.406 118.159 120.570 -0.009 0.000 5.965 85 I HA -0.290 3.880 4.170 0.001 0.000 0.126 85 I C 0.892 177.012 176.117 0.005 0.000 1.819 85 I CA 0.934 62.231 61.300 -0.006 0.000 2.039 85 I CB -2.983 35.015 38.000 -0.003 0.000 3.417 85 I HN 0.837 nan 8.210 nan 0.000 0.170 86 S N -1.758 113.938 115.700 -0.006 0.000 3.482 86 S HA -0.259 4.211 4.470 0.001 0.000 0.294 86 S C 1.527 176.128 174.600 0.001 0.000 1.244 86 S CA 1.613 59.810 58.200 -0.005 0.000 0.911 86 S CB -1.221 61.988 63.200 0.014 0.000 1.070 86 S HN 1.167 nan 8.310 nan 0.000 0.614 87 A N 0.433 123.249 122.820 -0.006 0.000 1.970 87 A HA 0.312 4.632 4.320 0.001 0.000 0.216 87 A C 1.453 179.020 177.584 -0.028 0.000 1.170 87 A CA 1.282 53.320 52.037 0.001 0.000 0.645 87 A CB -0.129 18.877 19.000 0.010 0.000 0.816 87 A HN 1.429 nan 8.150 nan 0.000 0.447 88 V N -2.282 117.579 119.914 -0.088 0.000 2.812 88 V HA 0.295 4.415 4.120 0.001 0.000 0.344 88 V C 0.396 176.416 176.094 -0.124 0.000 1.244 88 V CA -0.449 61.758 62.300 -0.154 0.000 1.447 88 V CB -0.819 30.760 31.823 -0.406 0.000 1.534 88 V HN 0.219 nan 8.190 nan 0.000 0.590 89 N N 1.972 120.634 118.700 -0.065 0.000 2.205 89 N HA -0.178 4.563 4.740 0.001 0.000 0.186 89 N C 1.521 176.998 175.510 -0.054 0.000 1.015 89 N CA 1.715 54.732 53.050 -0.055 0.000 0.862 89 N CB -0.204 38.266 38.487 -0.029 0.000 0.986 89 N HN 0.715 nan 8.380 nan 0.000 0.429 90 Q N -0.298 119.476 119.800 -0.045 0.000 2.403 90 Q HA 0.341 4.682 4.340 0.001 0.000 0.203 90 Q C 0.492 176.527 176.000 0.059 0.000 0.932 90 Q CA 0.292 56.078 55.803 -0.027 0.000 0.945 90 Q CB 0.233 28.913 28.738 -0.098 0.000 1.045 90 Q HN 0.327 nan 8.270 nan 0.000 0.511 91 G N 0.279 109.075 108.800 -0.007 0.000 2.705 91 G HA2 -0.202 3.759 3.960 0.001 0.000 0.686 91 G HA3 -0.202 3.759 3.960 0.001 0.000 0.686 91 G C -1.102 173.810 174.900 0.020 0.000 1.285 91 G CA -0.956 44.150 45.100 0.010 0.000 0.800 91 G HN 0.284 nan 8.290 nan 0.000 0.611 92 H N -0.337 118.794 119.070 0.101 0.000 2.964 92 H HA 0.204 4.760 4.556 0.001 0.000 0.328 92 H C 1.552 176.957 175.328 0.128 0.000 1.030 92 H CA 1.208 57.325 56.048 0.115 0.000 1.445 92 H CB 0.280 30.119 29.762 0.128 0.000 1.449 92 H HN 1.274 nan 8.280 nan 0.000 0.581 93 C N 3.231 122.667 119.300 0.227 0.000 4.056 93 C HA -0.190 4.271 4.460 0.001 0.000 0.302 93 C C 1.098 176.182 174.990 0.157 0.000 1.356 93 C CA 0.132 59.254 59.018 0.174 0.000 2.074 93 C CB -2.918 24.914 27.740 0.153 0.000 1.328 93 C HN 0.795 nan 8.230 nan 0.000 0.684 94 H N 2.576 121.695 119.070 0.082 0.000 3.046 94 H HA 0.079 4.636 4.556 0.001 0.000 0.303 94 H C -0.799 174.565 175.328 0.059 0.000 1.002 94 H CA -0.405 55.682 56.048 0.066 0.000 1.460 94 H CB 1.156 30.948 29.762 0.051 0.000 1.493 94 H HN 0.277 nan 8.280 nan 0.000 0.559 95 P HA -0.212 nan 4.420 nan 0.000 0.216 95 P C 1.462 178.824 177.300 0.104 0.000 1.150 95 P CA 1.467 64.557 63.100 -0.017 0.000 0.843 95 P CB 0.296 31.936 31.700 -0.100 0.000 0.787 96 K N -0.133 120.420 120.400 0.254 0.000 2.057 96 K HA -0.105 4.215 4.320 0.001 0.000 0.207 96 K C 2.150 178.852 176.600 0.170 0.000 1.049 96 K CA 1.241 57.667 56.287 0.231 0.000 0.931 96 K CB -0.412 32.259 32.500 0.285 0.000 0.714 96 K HN 0.084 nan 8.250 nan 0.000 0.440 97 I N 0.367 121.064 120.570 0.212 0.000 2.406 97 I HA -0.202 3.969 4.170 0.001 0.000 0.249 97 I C 2.138 178.315 176.117 0.101 0.000 1.122 97 I CA 0.475 61.846 61.300 0.118 0.000 1.431 97 I CB -0.090 37.974 38.000 0.106 0.000 1.087 97 I HN -0.058 nan 8.210 nan 0.000 0.424 98 V N 1.473 121.455 119.914 0.114 0.000 2.343 98 V HA -0.271 3.850 4.120 0.001 0.000 0.247 98 V C 2.204 178.336 176.094 0.064 0.000 1.051 98 V CA 1.914 64.265 62.300 0.085 0.000 1.036 98 V CB -0.827 31.043 31.823 0.078 0.000 0.654 98 V HN 0.457 nan 8.190 nan 0.000 0.451 99 N N 0.519 119.256 118.700 0.062 0.000 2.166 99 N HA -0.105 4.636 4.740 0.001 0.000 0.186 99 N C 1.876 177.407 175.510 0.035 0.000 1.019 99 N CA 1.621 54.697 53.050 0.044 0.000 0.856 99 N CB -0.487 38.025 38.487 0.042 0.000 0.993 99 N HN 0.499 nan 8.380 nan 0.000 0.426 100 A N 0.786 123.628 122.820 0.037 0.000 1.933 100 A HA -0.076 4.245 4.320 0.001 0.000 0.218 100 A C 2.240 179.831 177.584 0.012 0.000 1.175 100 A CA 0.869 52.916 52.037 0.018 0.000 0.628 100 A CB -0.593 18.414 19.000 0.012 0.000 0.814 100 A HN 0.223 nan 8.150 nan 0.000 0.444 101 L N -0.119 121.120 121.223 0.027 0.000 1.988 101 L HA -0.100 4.240 4.340 0.001 0.000 0.207 101 L C 2.287 179.178 176.870 0.034 0.000 1.071 101 L CA 2.208 57.068 54.840 0.032 0.000 0.744 101 L CB -0.514 41.583 42.059 0.063 0.000 0.893 101 L HN 0.290 nan 8.230 nan 0.000 0.433 102 K N -0.970 119.453 120.400 0.038 0.000 2.113 102 K HA -0.202 4.118 4.320 0.001 0.000 0.208 102 K C 2.341 178.956 176.600 0.025 0.000 1.047 102 K CA 1.565 57.872 56.287 0.033 0.000 0.928 102 K CB -0.380 32.139 32.500 0.032 0.000 0.716 102 K HN 0.440 nan 8.250 nan 0.000 0.446 103 S N 0.947 116.659 115.700 0.020 0.000 2.355 103 S HA -0.201 4.269 4.470 0.001 0.000 0.222 103 S C 2.071 176.677 174.600 0.011 0.000 1.031 103 S CA 1.476 59.684 58.200 0.014 0.000 0.993 103 S CB -0.045 63.161 63.200 0.010 0.000 0.859 103 S HN 0.225 nan 8.310 nan 0.000 0.453 104 Q N 0.670 120.475 119.800 0.007 0.000 2.245 104 Q HA 0.085 4.425 4.340 0.001 0.000 0.201 104 Q C 1.817 177.824 176.000 0.012 0.000 0.955 104 Q CA 1.282 57.086 55.803 0.001 0.000 0.870 104 Q CB -0.372 28.355 28.738 -0.018 0.000 0.945 104 Q HN 0.490 nan 8.270 nan 0.000 0.461 105 V N 0.880 120.808 119.914 0.024 0.000 2.515 105 V HA -0.174 3.946 4.120 0.001 0.000 0.250 105 V C 1.334 177.447 176.094 0.032 0.000 1.058 105 V CA 1.826 64.149 62.300 0.037 0.000 1.064 105 V CB -0.541 31.312 31.823 0.050 0.000 0.675 105 V HN 0.312 nan 8.190 nan 0.000 0.461 106 D N 0.025 120.439 120.400 0.024 0.000 2.348 106 D HA -0.062 4.579 4.640 0.001 0.000 0.216 106 D C 1.993 178.303 176.300 0.017 0.000 0.970 106 D CA 0.880 54.892 54.000 0.020 0.000 0.889 106 D CB 0.189 40.999 40.800 0.017 0.000 0.912 106 D HN 0.516 nan 8.370 nan 0.000 0.524 107 K N -0.525 119.885 120.400 0.016 0.000 2.218 107 K HA 0.292 4.612 4.320 0.001 0.000 0.214 107 K C 0.617 177.227 176.600 0.017 0.000 1.033 107 K CA 0.117 56.412 56.287 0.014 0.000 0.949 107 K CB 1.358 33.864 32.500 0.010 0.000 0.993 107 K HN -0.071 nan 8.250 nan 0.000 0.464 108 L N 1.034 122.268 121.223 0.019 0.000 2.611 108 L HA 0.108 4.448 4.340 0.001 0.000 0.260 108 L C -0.164 176.721 176.870 0.024 0.000 0.924 108 L CA -0.047 54.807 54.840 0.023 0.000 0.901 108 L CB 2.201 44.273 42.059 0.021 0.000 1.369 108 L HN 0.368 nan 8.230 nan 0.000 0.415 109 T N 1.305 115.882 114.554 0.038 0.000 2.987 109 T HA 0.298 4.649 4.350 0.001 0.000 0.248 109 T C -0.149 174.584 174.700 0.054 0.000 0.997 109 T CA -0.036 62.098 62.100 0.056 0.000 1.013 109 T CB 0.793 69.721 68.868 0.099 0.000 1.077 109 T HN 0.268 nan 8.240 nan 0.000 0.483 110 L N 1.903 123.143 121.223 0.028 0.000 2.710 110 L HA 0.518 4.859 4.340 0.001 0.000 0.262 110 L C 0.595 177.460 176.870 -0.008 0.000 0.940 110 L CA 0.251 55.077 54.840 -0.024 0.000 0.944 110 L CB 1.792 43.782 42.059 -0.115 0.000 1.348 110 L HN 0.242 nan 8.230 nan 0.000 0.425 111 T N -0.184 114.380 114.554 0.017 0.000 3.022 111 T HA 0.355 4.705 4.350 0.001 0.000 0.250 111 T C 0.666 175.383 174.700 0.028 0.000 1.060 111 T CA 0.501 62.659 62.100 0.098 0.000 1.013 111 T CB -0.271 68.713 68.868 0.193 0.000 0.982 111 T HN 1.775 nan 8.240 nan 0.000 0.508 112 S N 1.350 117.002 115.700 -0.079 0.000 3.769 112 S HA -0.210 4.260 4.470 0.001 0.000 0.656 112 S C 0.433 174.956 174.600 -0.128 0.000 1.960 112 S CA 0.026 58.143 58.200 -0.139 0.000 2.104 112 S CB -0.776 62.309 63.200 -0.190 0.000 0.328 112 S HN 0.491 nan 8.310 nan 0.000 1.640 113 R N 0.993 121.399 120.500 -0.156 0.000 2.317 113 R HA 0.340 4.680 4.340 0.001 0.000 0.208 113 R C 2.444 178.590 176.300 -0.257 0.000 0.914 113 R CA 0.840 56.838 56.100 -0.169 0.000 1.060 113 R CB -1.154 29.073 30.300 -0.121 0.000 1.015 113 R HN 0.822 nan 8.270 nan 0.000 0.498 114 A N 0.790 123.388 122.820 -0.369 0.000 2.019 114 A HA -0.040 4.280 4.320 0.001 0.000 0.219 114 A C 0.339 177.564 177.584 -0.598 0.000 1.164 114 A CA 1.122 52.832 52.037 -0.546 0.000 0.644 114 A CB -0.101 18.427 19.000 -0.787 0.000 0.805 114 A HN 0.082 nan 8.150 nan 0.000 0.449 115 F N -3.596 116.314 119.950 -0.066 0.000 2.618 115 F HA 0.628 5.156 4.527 0.001 0.000 0.332 115 F C -0.182 175.578 175.800 -0.066 0.000 1.061 115 F CA -1.975 56.015 58.000 -0.016 0.000 0.974 115 F CB 0.353 39.375 39.000 0.036 0.000 1.310 115 F HN 0.009 nan 8.300 nan 0.000 0.491 116 Y N 0.749 121.177 120.300 0.212 0.000 2.300 116 Y HA 0.329 4.879 4.550 0.001 0.000 0.328 116 Y C 0.296 176.261 175.900 0.108 0.000 1.270 116 Y CA -0.378 57.794 58.100 0.120 0.000 1.352 116 Y CB 0.733 39.245 38.460 0.086 0.000 1.286 116 Y HN 0.634 nan 8.280 nan 0.000 0.536 117 N N -1.141 117.699 118.700 0.234 0.000 2.312 117 N HA 0.235 4.975 4.740 0.001 0.000 0.296 117 N C -0.310 175.280 175.510 0.133 0.000 1.193 117 N CA -0.855 52.285 53.050 0.150 0.000 0.773 117 N CB 0.844 39.388 38.487 0.095 0.000 1.435 117 N HN 0.594 nan 8.380 nan 0.000 0.484 118 N N -0.261 118.490 118.700 0.086 0.000 2.396 118 N HA -0.131 4.609 4.740 0.001 0.000 0.180 118 N C 0.445 175.994 175.510 0.065 0.000 1.028 118 N CA 0.588 53.677 53.050 0.065 0.000 0.893 118 N CB 0.072 38.583 38.487 0.039 0.000 0.967 118 N HN 0.269 nan 8.380 nan 0.000 0.440 119 V N 0.141 120.092 119.914 0.062 0.000 2.599 119 V HA -0.015 4.106 4.120 0.001 0.000 0.245 119 V C 2.221 178.373 176.094 0.098 0.000 1.046 119 V CA 0.521 62.855 62.300 0.056 0.000 1.065 119 V CB -0.548 31.285 31.823 0.018 0.000 0.703 119 V HN 0.264 nan 8.190 nan 0.000 0.464 120 L N 1.999 123.287 121.223 0.108 0.000 2.013 120 L HA -0.099 4.241 4.340 0.001 0.000 0.212 120 L C 2.330 179.321 176.870 0.203 0.000 1.073 120 L CA 2.608 57.544 54.840 0.160 0.000 0.753 120 L CB -1.354 40.784 42.059 0.132 0.000 0.890 120 L HN 0.286 nan 8.230 nan 0.000 0.432 121 G N -1.409 107.486 108.800 0.159 0.000 2.442 121 G HA2 -0.328 3.632 3.960 0.001 0.000 0.219 121 G HA3 -0.328 3.632 3.960 0.001 0.000 0.219 121 G C 1.511 176.480 174.900 0.116 0.000 1.141 121 G CA 0.829 46.009 45.100 0.133 0.000 0.763 121 G HN 0.574 nan 8.290 nan 0.000 0.554 122 E N -0.727 119.545 120.200 0.120 0.000 2.047 122 E HA -0.181 4.170 4.350 0.001 0.000 0.191 122 E C 2.058 178.752 176.600 0.156 0.000 0.987 122 E CA 0.863 57.327 56.400 0.108 0.000 0.799 122 E CB -0.314 29.433 29.700 0.078 0.000 0.752 122 E HN 0.524 nan 8.360 nan 0.000 0.449 123 Y N 1.597 121.938 120.300 0.069 0.000 2.145 123 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 123 Y C 1.853 177.841 175.900 0.147 0.000 1.145 123 Y CA 2.136 60.301 58.100 0.109 0.000 1.148 123 Y CB -0.201 38.301 38.460 0.070 0.000 0.981 123 Y HN 0.061 nan 8.280 nan 0.000 0.507 124 E N 0.067 120.249 120.200 -0.031 0.000 2.058 124 E HA -0.287 4.063 4.350 0.001 0.000 0.194 124 E C 2.188 178.728 176.600 -0.100 0.000 0.997 124 E CA 1.517 57.834 56.400 -0.138 0.000 0.801 124 E CB -0.247 29.471 29.700 0.030 0.000 0.746 124 E HN 0.669 nan 8.360 nan 0.000 0.450 125 E N 0.031 120.228 120.200 -0.006 0.000 2.077 125 E HA -0.239 4.111 4.350 0.001 0.000 0.193 125 E C 1.971 178.571 176.600 0.000 0.000 0.989 125 E CA 0.969 57.374 56.400 0.008 0.000 0.800 125 E CB -0.135 29.590 29.700 0.041 0.000 0.746 125 E HN 0.273 nan 8.360 nan 0.000 0.452 126 Y N 1.062 121.300 120.300 -0.104 0.000 2.089 126 Y HA -0.209 4.342 4.550 0.001 0.000 0.282 126 Y C 2.148 177.954 175.900 -0.155 0.000 1.139 126 Y CA 1.993 60.028 58.100 -0.108 0.000 1.123 126 Y CB -0.415 38.009 38.460 -0.060 0.000 0.980 126 Y HN 0.108 nan 8.280 nan 0.000 0.493 127 I N -0.243 120.169 120.570 -0.263 0.000 2.394 127 I HA -0.281 3.889 4.170 0.001 0.000 0.251 127 I C 2.249 178.291 176.117 -0.125 0.000 1.136 127 I CA 1.989 63.129 61.300 -0.267 0.000 1.425 127 I CB -0.363 37.426 38.000 -0.351 0.000 1.079 127 I HN 0.545 nan 8.210 nan 0.000 0.425 128 T N -1.823 112.654 114.554 -0.129 0.000 2.812 128 T HA -0.137 4.214 4.350 0.001 0.000 0.264 128 T C 1.873 176.529 174.700 -0.073 0.000 1.042 128 T CA 0.843 62.921 62.100 -0.037 0.000 1.140 128 T CB -0.363 68.496 68.868 -0.015 0.000 0.870 128 T HN 0.303 nan 8.240 nan 0.000 0.445 129 K N 0.782 121.093 120.400 -0.148 0.000 2.148 129 K HA 0.182 4.502 4.320 0.001 0.000 0.204 129 K C 2.323 178.736 176.600 -0.311 0.000 1.050 129 K CA 0.548 56.724 56.287 -0.185 0.000 0.942 129 K CB -0.367 32.040 32.500 -0.155 0.000 0.724 129 K HN 0.315 nan 8.250 nan 0.000 0.446 130 L N -0.007 120.932 121.223 -0.474 0.000 2.005 130 L HA -0.137 4.204 4.340 0.001 0.000 0.207 130 L C 1.566 177.945 176.870 -0.818 0.000 1.072 130 L CA 1.678 56.047 54.840 -0.786 0.000 0.744 130 L CB -0.053 41.327 42.059 -1.132 0.000 0.895 130 L HN 0.091 nan 8.230 nan 0.000 0.433 131 F N -0.643 119.083 119.950 -0.373 0.000 2.727 131 F HA 0.145 4.672 4.527 0.001 0.000 0.302 131 F C 1.141 176.811 175.800 -0.216 0.000 1.097 131 F CA 0.106 57.963 58.000 -0.239 0.000 1.330 131 F CB -0.403 38.545 39.000 -0.085 0.000 1.084 131 F HN 0.229 nan 8.300 nan 0.000 0.578 132 N N 0.646 119.270 118.700 -0.126 0.000 2.726 132 N HA -0.256 4.484 4.740 0.001 0.000 0.253 132 N C -1.340 173.909 175.510 -0.435 0.000 1.059 132 N CA -0.017 52.885 53.050 -0.248 0.000 0.701 132 N CB -0.999 37.311 38.487 -0.296 0.000 0.899 132 N HN 0.272 nan 8.380 nan 0.000 0.548 133 Y N -0.740 119.497 120.300 -0.104 0.000 2.536 133 Y HA 0.315 4.866 4.550 0.001 0.000 0.347 133 Y C 1.424 177.280 175.900 -0.072 0.000 1.000 133 Y CA -0.660 57.347 58.100 -0.154 0.000 1.051 133 Y CB 0.915 39.289 38.460 -0.143 0.000 1.259 133 Y HN 0.118 nan 8.280 nan 0.000 0.468 134 H N 0.397 119.530 119.070 0.105 0.000 2.290 134 H HA -0.028 4.529 4.556 0.001 0.000 0.298 134 H C -0.194 175.151 175.328 0.029 0.000 1.087 134 H CA 1.360 57.431 56.048 0.040 0.000 1.291 134 H CB 0.352 30.134 29.762 0.033 0.000 1.369 134 H HN 0.330 nan 8.280 nan 0.000 0.492 135 K N 0.064 120.558 120.400 0.158 0.000 2.480 135 K HA 0.516 4.837 4.320 0.001 0.000 0.258 135 K C -1.671 174.928 176.600 -0.002 0.000 0.990 135 K CA -0.780 55.546 56.287 0.066 0.000 0.857 135 K CB 3.682 36.219 32.500 0.062 0.000 1.384 135 K HN -0.121 nan 8.250 nan 0.000 0.446 136 V N 2.278 122.179 119.914 -0.022 0.000 2.789 136 V HA 0.488 4.609 4.120 0.001 0.000 0.311 136 V C -1.875 174.206 176.094 -0.021 0.000 1.073 136 V CA -0.942 61.325 62.300 -0.055 0.000 0.921 136 V CB 1.874 33.650 31.823 -0.078 0.000 1.009 136 V HN 0.534 nan 8.190 nan 0.000 0.426 137 L N 9.357 130.556 121.223 -0.041 0.000 2.298 137 L HA 0.783 5.124 4.340 0.001 0.000 0.284 137 L C -2.651 174.224 176.870 0.008 0.000 1.013 137 L CA -2.449 52.373 54.840 -0.030 0.000 0.824 137 L CB 1.520 43.520 42.059 -0.097 0.000 1.221 137 L HN 0.508 nan 8.230 nan 0.000 0.418 138 P HA 0.377 nan 4.420 nan 0.000 0.293 138 P C -0.946 176.402 177.300 0.081 0.000 1.300 138 P CA -0.377 62.787 63.100 0.106 0.000 0.792 138 P CB 1.556 33.343 31.700 0.145 0.000 0.925 139 M N 2.483 122.134 119.600 0.084 0.000 2.777 139 M HA 0.341 4.822 4.480 0.001 0.000 0.288 139 M C 1.203 177.568 176.300 0.110 0.000 1.181 139 M CA -0.779 54.581 55.300 0.100 0.000 0.758 139 M CB 0.978 33.635 32.600 0.095 0.000 1.757 139 M HN 0.204 nan 8.290 nan 0.000 0.453 140 N N -0.051 118.717 118.700 0.113 0.000 2.607 140 N HA 0.062 4.802 4.740 0.001 0.000 0.207 140 N C 0.448 176.007 175.510 0.082 0.000 1.040 140 N CA 0.742 53.859 53.050 0.112 0.000 0.947 140 N CB 0.194 38.739 38.487 0.097 0.000 1.293 140 N HN 0.771 nan 8.380 nan 0.000 0.446 141 T N -2.144 112.451 114.554 0.069 0.000 2.912 141 T HA 0.507 4.858 4.350 0.001 0.000 0.280 141 T C 1.391 176.140 174.700 0.081 0.000 0.989 141 T CA -0.443 61.694 62.100 0.063 0.000 0.995 141 T CB 1.765 70.659 68.868 0.044 0.000 1.077 141 T HN 0.122 nan 8.240 nan 0.000 0.531 142 G N -0.268 108.585 108.800 0.089 0.000 2.404 142 G HA2 -0.148 3.812 3.960 0.001 0.000 0.215 142 G HA3 -0.148 3.812 3.960 0.001 0.000 0.215 142 G C 1.494 176.480 174.900 0.144 0.000 1.174 142 G CA 0.766 45.931 45.100 0.108 0.000 0.780 142 G HN 0.685 nan 8.290 nan 0.000 0.537 143 V N 0.539 120.529 119.914 0.127 0.000 2.490 143 V HA -0.146 3.974 4.120 0.001 0.000 0.250 143 V C 2.613 178.837 176.094 0.216 0.000 1.061 143 V CA 2.635 65.029 62.300 0.156 0.000 1.064 143 V CB -0.308 31.501 31.823 -0.024 0.000 0.670 143 V HN 0.549 nan 8.190 nan 0.000 0.461 144 E N -0.045 120.242 120.200 0.146 0.000 2.110 144 E HA -0.167 4.184 4.350 0.001 0.000 0.193 144 E C 2.300 178.992 176.600 0.153 0.000 0.988 144 E CA 1.238 57.730 56.400 0.154 0.000 0.804 144 E CB -0.349 29.425 29.700 0.123 0.000 0.745 144 E HN 0.707 nan 8.360 nan 0.000 0.458 145 A N 1.132 124.020 122.820 0.114 0.000 1.902 145 A HA -0.120 4.200 4.320 0.001 0.000 0.217 145 A C 2.402 180.006 177.584 0.033 0.000 1.181 145 A CA 1.775 53.843 52.037 0.050 0.000 0.623 145 A CB -1.076 17.936 19.000 0.021 0.000 0.818 145 A HN 0.368 nan 8.150 nan 0.000 0.443 146 G N -0.650 108.219 108.800 0.114 0.000 2.402 146 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 146 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 146 G C 1.415 176.330 174.900 0.026 0.000 1.162 146 G CA 0.862 45.952 45.100 -0.017 0.000 0.777 146 G HN 0.502 nan 8.290 nan 0.000 0.539 147 E N 0.405 120.820 120.200 0.359 0.000 2.085 147 E HA -0.119 4.231 4.350 0.001 0.000 0.194 147 E C 2.753 179.492 176.600 0.231 0.000 0.994 147 E CA 1.544 58.156 56.400 0.354 0.000 0.801 147 E CB -0.546 29.349 29.700 0.325 0.000 0.743 147 E HN 0.341 nan 8.360 nan 0.000 0.453 148 T N 1.147 115.807 114.554 0.177 0.000 2.788 148 T HA -0.106 4.245 4.350 0.001 0.000 0.268 148 T C 1.952 176.641 174.700 -0.018 0.000 1.044 148 T CA 1.358 63.503 62.100 0.074 0.000 1.139 148 T CB -0.164 68.649 68.868 -0.093 0.000 0.867 148 T HN 0.265 nan 8.240 nan 0.000 0.454 149 A N 0.390 123.166 122.820 -0.072 0.000 1.969 149 A HA -0.090 4.231 4.320 0.001 0.000 0.218 149 A C 2.665 180.183 177.584 -0.109 0.000 1.169 149 A CA 1.251 53.203 52.037 -0.142 0.000 0.635 149 A CB -1.208 17.653 19.000 -0.231 0.000 0.810 149 A HN 0.623 nan 8.150 nan 0.000 0.445 150 C N -0.631 118.632 119.300 -0.061 0.000 2.453 150 C HA -0.050 4.410 4.460 0.001 0.000 0.277 150 C C 2.707 177.766 174.990 0.114 0.000 1.262 150 C CA 1.254 60.292 59.018 0.034 0.000 1.718 150 C CB -0.977 26.864 27.740 0.169 0.000 2.031 150 C HN 0.620 nan 8.230 nan 0.000 0.480 151 K N 0.227 120.716 120.400 0.149 0.000 2.057 151 K HA -0.129 4.192 4.320 0.001 0.000 0.207 151 K C 1.875 178.562 176.600 0.145 0.000 1.049 151 K CA 1.028 57.425 56.287 0.184 0.000 0.931 151 K CB -0.330 32.323 32.500 0.256 0.000 0.714 151 K HN 0.225 nan 8.250 nan 0.000 0.440 152 L N 1.050 122.320 121.223 0.078 0.000 2.012 152 L HA -0.169 4.171 4.340 0.001 0.000 0.210 152 L C 2.372 179.292 176.870 0.083 0.000 1.073 152 L CA 1.883 56.754 54.840 0.051 0.000 0.748 152 L CB -1.221 40.813 42.059 -0.042 0.000 0.891 152 L HN 0.165 nan 8.230 nan 0.000 0.431 153 A N -0.989 121.848 122.820 0.028 0.000 1.902 153 A HA -0.207 4.113 4.320 0.001 0.000 0.217 153 A C 2.449 180.108 177.584 0.125 0.000 1.181 153 A CA 1.525 53.587 52.037 0.041 0.000 0.623 153 A CB -0.407 18.562 19.000 -0.051 0.000 0.818 153 A HN 0.379 nan 8.150 nan 0.000 0.443 154 R N -0.756 119.791 120.500 0.078 0.000 2.062 154 R HA -0.121 4.219 4.340 0.001 0.000 0.231 154 R C 2.344 178.611 176.300 -0.054 0.000 1.136 154 R CA 1.684 57.763 56.100 -0.035 0.000 0.948 154 R CB -0.259 30.120 30.300 0.131 0.000 0.845 154 R HN 0.406 nan 8.270 nan 0.000 0.430 155 K N 0.192 120.696 120.400 0.173 0.000 2.032 155 K HA -0.211 4.110 4.320 0.001 0.000 0.209 155 K C 1.671 178.389 176.600 0.197 0.000 1.048 155 K CA 1.631 58.066 56.287 0.245 0.000 0.927 155 K CB -0.480 32.154 32.500 0.224 0.000 0.712 155 K HN 0.263 nan 8.250 nan 0.000 0.441 156 W N 0.540 121.847 121.300 0.011 0.000 2.335 156 W HA -0.113 4.548 4.660 0.000 0.000 0.311 156 W C 1.850 178.349 176.519 -0.034 0.000 1.213 156 W CA 2.372 59.716 57.345 -0.003 0.000 1.274 156 W CB -0.820 28.630 29.460 -0.016 0.000 1.148 156 W HN 0.158 nan 8.180 nan 0.000 0.498 157 G N -0.694 108.147 108.800 0.069 0.000 2.442 157 G HA2 -0.341 3.619 3.960 0.001 0.000 0.219 157 G HA3 -0.341 3.619 3.960 0.001 0.000 0.219 157 G C 1.088 175.793 174.900 -0.324 0.000 1.141 157 G CA 1.433 46.393 45.100 -0.234 0.000 0.763 157 G HN 0.380 nan 8.290 nan 0.000 0.554 158 Y N 1.039 121.309 120.300 -0.050 0.000 2.201 158 Y HA 0.010 4.561 4.550 0.001 0.000 0.292 158 Y C 3.307 179.130 175.900 -0.128 0.000 1.119 158 Y CA 1.391 59.446 58.100 -0.075 0.000 1.127 158 Y CB -1.061 37.386 38.460 -0.022 0.000 1.019 158 Y HN 0.259 nan 8.280 nan 0.000 0.514 159 T N -3.182 111.397 114.554 0.042 0.000 3.023 159 T HA 0.014 4.364 4.350 0.001 0.000 0.266 159 T C 1.519 176.135 174.700 -0.141 0.000 1.093 159 T CA 1.270 63.357 62.100 -0.021 0.000 1.129 159 T CB -0.649 68.237 68.868 0.030 0.000 0.899 159 T HN 0.088 nan 8.240 nan 0.000 0.491 160 V N 0.250 119.959 119.914 -0.342 0.000 2.950 160 V HA 0.304 4.424 4.120 0.001 0.000 0.231 160 V C 2.516 178.276 176.094 -0.556 0.000 1.205 160 V CA 0.484 62.496 62.300 -0.480 0.000 1.239 160 V CB -0.110 31.264 31.823 -0.748 0.000 1.050 160 V HN 0.273 nan 8.190 nan 0.000 0.498 161 K N 0.593 120.472 120.400 -0.868 0.000 2.097 161 K HA -0.024 4.296 4.320 0.001 0.000 0.206 161 K C 1.355 177.784 176.600 -0.286 0.000 1.049 161 K CA 1.553 57.467 56.287 -0.621 0.000 0.933 161 K CB -0.091 31.985 32.500 -0.708 0.000 0.717 161 K HN 0.621 nan 8.250 nan 0.000 0.442 162 G N 0.183 108.850 108.800 -0.220 0.000 2.148 162 G HA2 -0.185 3.775 3.960 0.001 0.000 0.203 162 G HA3 -0.185 3.775 3.960 0.001 0.000 0.203 162 G C 0.027 174.908 174.900 -0.032 0.000 0.993 162 G CA -0.014 45.026 45.100 -0.100 0.000 0.661 162 G HN 0.219 nan 8.290 nan 0.000 0.518 163 I N 1.279 121.843 120.570 -0.009 0.000 2.710 163 I HA 0.124 4.294 4.170 0.001 0.000 0.286 163 I C 1.181 177.410 176.117 0.186 0.000 1.181 163 I CA 0.108 61.456 61.300 0.081 0.000 1.430 163 I CB 0.837 38.872 38.000 0.058 0.000 1.367 163 I HN 0.355 nan 8.210 nan 0.000 0.577 164 Q N 5.917 125.780 119.800 0.105 0.000 2.364 164 Q HA 0.115 4.456 4.340 0.001 0.000 0.267 164 Q C -0.719 175.258 176.000 -0.039 0.000 0.999 164 Q CA -0.271 55.539 55.803 0.012 0.000 0.886 164 Q CB 0.711 29.443 28.738 -0.010 0.000 1.243 164 Q HN 0.420 nan 8.270 nan 0.000 0.415 165 K N 3.098 123.264 120.400 -0.390 0.000 2.322 165 K HA 0.103 4.423 4.320 0.001 0.000 0.283 165 K C -1.289 175.016 176.600 -0.492 0.000 1.042 165 K CA 0.078 55.795 56.287 -0.950 0.000 0.958 165 K CB 0.607 32.166 32.500 -1.569 0.000 0.984 165 K HN 0.485 nan 8.250 nan 0.000 0.473 166 Y N 2.314 122.561 120.300 -0.089 0.000 2.915 166 Y HA 0.179 4.729 4.550 0.001 0.000 0.350 166 Y C 0.315 176.329 175.900 0.190 0.000 1.061 166 Y CA -0.462 57.617 58.100 -0.035 0.000 1.179 166 Y CB 0.793 39.233 38.460 -0.033 0.000 1.180 166 Y HN 0.478 nan 8.280 nan 0.000 0.605 167 K N 0.858 121.475 120.400 0.362 0.000 2.397 167 K HA 0.392 4.713 4.320 0.001 0.000 0.202 167 K C 0.656 177.408 176.600 0.253 0.000 1.022 167 K CA -0.213 56.227 56.287 0.256 0.000 1.141 167 K CB 0.546 33.142 32.500 0.160 0.000 0.857 167 K HN 0.447 nan 8.250 nan 0.000 0.514 168 A N 2.021 125.039 122.820 0.330 0.000 2.440 168 A HA 0.146 4.466 4.320 0.001 0.000 0.251 168 A C -0.147 177.533 177.584 0.161 0.000 1.089 168 A CA 0.128 52.233 52.037 0.114 0.000 0.779 168 A CB 0.304 19.176 19.000 -0.212 0.000 1.022 168 A HN 0.068 nan 8.150 nan 0.000 0.492 169 K N 1.697 122.176 120.400 0.131 0.000 2.267 169 K HA 0.687 5.007 4.320 0.001 0.000 0.246 169 K C -1.216 175.471 176.600 0.145 0.000 0.954 169 K CA -0.442 55.952 56.287 0.177 0.000 0.824 169 K CB 2.136 34.723 32.500 0.145 0.000 1.167 169 K HN 0.631 nan 8.250 nan 0.000 0.431 170 I N 1.766 122.453 120.570 0.196 0.000 2.466 170 I HA 0.214 4.384 4.170 0.001 0.000 0.289 170 I C -0.461 175.587 176.117 -0.116 0.000 1.026 170 I CA -1.203 60.070 61.300 -0.046 0.000 1.078 170 I CB 2.108 39.998 38.000 -0.183 0.000 1.249 170 I HN 0.144 nan 8.210 nan 0.000 0.429 171 V N 6.330 126.144 119.914 -0.168 0.000 2.509 171 V HA 0.433 4.553 4.120 0.001 0.000 0.284 171 V C -0.430 175.540 176.094 -0.207 0.000 1.047 171 V CA -0.229 62.080 62.300 0.015 0.000 0.952 171 V CB 1.190 33.100 31.823 0.144 0.000 0.988 171 V HN 0.380 nan 8.190 nan 0.000 0.469 172 F N 1.420 121.477 119.950 0.180 0.000 2.593 172 F HA 0.782 5.309 4.527 0.000 0.000 0.320 172 F C 0.414 176.365 175.800 0.251 0.000 1.060 172 F CA -0.837 57.222 58.000 0.099 0.000 0.940 172 F CB 1.722 40.721 39.000 -0.002 0.000 1.268 172 F HN 0.536 nan 8.300 nan 0.000 0.475 173 A N 1.164 124.232 122.820 0.413 0.000 2.309 173 A HA 0.745 5.066 4.320 0.001 0.000 0.298 173 A C -0.206 177.535 177.584 0.262 0.000 1.165 173 A CA -0.472 51.807 52.037 0.403 0.000 0.821 173 A CB 0.198 19.508 19.000 0.517 0.000 1.102 173 A HN 0.997 nan 8.150 nan 0.000 0.500 174 A N 1.299 124.254 122.820 0.225 0.000 2.540 174 A HA 0.473 4.793 4.320 0.001 0.000 0.239 174 A C 1.536 179.180 177.584 0.100 0.000 1.061 174 A CA 0.820 52.945 52.037 0.147 0.000 0.758 174 A CB -0.607 18.470 19.000 0.129 0.000 0.991 174 A HN 2.741 nan 8.150 nan 0.000 0.502 175 G N 1.748 110.595 108.800 0.080 0.000 2.157 175 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 175 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 175 G C 0.088 175.012 174.900 0.040 0.000 0.979 175 G CA 0.502 45.630 45.100 0.047 0.000 0.650 175 G HN 1.751 nan 8.290 nan 0.000 0.529 176 N N -0.791 117.958 118.700 0.081 0.000 2.453 176 N HA 0.527 5.267 4.740 0.001 0.000 0.253 176 N C -0.525 175.125 175.510 0.234 0.000 1.252 176 N CA -0.238 52.893 53.050 0.135 0.000 0.917 176 N CB 0.643 39.253 38.487 0.204 0.000 1.117 176 N HN 0.443 nan 8.380 nan 0.000 0.442 177 F N 1.669 121.680 119.950 0.103 0.000 2.653 177 F HA 0.358 4.885 4.527 0.000 0.000 0.327 177 F C -1.169 174.746 175.800 0.191 0.000 1.195 177 F CA -0.842 57.207 58.000 0.082 0.000 0.993 177 F CB 1.099 40.115 39.000 0.027 0.000 1.259 177 F HN 0.761 nan 8.300 nan 0.000 0.478 178 W N 5.395 126.405 121.300 -0.485 0.000 1.887 178 W HA 0.688 5.349 4.660 0.000 0.000 0.324 178 W C -0.092 176.160 176.519 -0.445 0.000 0.892 178 W CA -0.672 56.488 57.345 -0.308 0.000 2.330 178 W CB 0.045 29.424 29.460 -0.136 0.000 1.197 178 W HN 0.962 nan 8.180 nan 0.000 0.547 179 G N 1.878 109.997 108.800 -1.134 0.000 2.318 179 G HA2 -0.107 3.853 3.960 0.001 0.000 0.367 179 G HA3 -0.107 3.853 3.960 0.001 0.000 0.367 179 G C -0.066 174.346 174.900 -0.813 0.000 1.260 179 G CA -0.613 44.041 45.100 -0.743 0.000 1.055 179 G HN 0.024 nan 8.290 nan 0.000 0.484 180 R N 0.167 120.396 120.500 -0.452 0.000 2.566 180 R HA 0.246 4.586 4.340 0.001 0.000 0.388 180 R C 1.218 177.321 176.300 -0.327 0.000 0.989 180 R CA 0.755 56.648 56.100 -0.344 0.000 1.164 180 R CB 0.199 30.387 30.300 -0.187 0.000 1.459 180 R HN 0.993 nan 8.270 nan 0.000 0.553 181 T N -1.369 112.979 114.554 -0.343 0.000 2.802 181 T HA 0.088 4.438 4.350 0.001 0.000 0.305 181 T C 1.621 176.180 174.700 -0.235 0.000 1.053 181 T CA -0.587 61.364 62.100 -0.248 0.000 1.058 181 T CB 1.038 69.797 68.868 -0.183 0.000 0.988 181 T HN -0.215 nan 8.240 nan 0.000 0.539 182 L N 1.442 122.581 121.223 -0.140 0.000 2.043 182 L HA -0.098 4.243 4.340 0.001 0.000 0.212 182 L C 2.974 179.839 176.870 -0.008 0.000 1.075 182 L CA 1.775 56.579 54.840 -0.061 0.000 0.752 182 L CB -1.775 40.260 42.059 -0.041 0.000 0.891 182 L HN 0.882 nan 8.230 nan 0.000 0.432 183 S N -0.712 114.987 115.700 -0.001 0.000 2.368 183 S HA -0.136 4.334 4.470 0.001 0.000 0.224 183 S C 2.132 176.761 174.600 0.048 0.000 1.029 183 S CA 1.002 59.303 58.200 0.168 0.000 0.988 183 S CB -0.413 62.993 63.200 0.343 0.000 0.838 183 S HN 0.530 nan 8.310 nan 0.000 0.462 184 A N 2.315 124.797 122.820 -0.564 0.000 1.902 184 A HA -0.074 4.247 4.320 0.001 0.000 0.217 184 A C 2.153 179.290 177.584 -0.746 0.000 1.181 184 A CA 1.588 52.793 52.037 -1.386 0.000 0.623 184 A CB -0.892 17.075 19.000 -1.721 0.000 0.818 184 A HN 0.672 nan 8.150 nan 0.000 0.443 185 I N -3.361 116.970 120.570 -0.397 0.000 2.830 185 I HA -0.038 4.132 4.170 0.001 0.000 0.263 185 I C 1.781 177.847 176.117 -0.085 0.000 1.230 185 I CA 1.494 62.696 61.300 -0.164 0.000 1.480 185 I CB -0.284 37.720 38.000 0.007 0.000 1.095 185 I HN 0.064 nan 8.210 nan 0.000 0.455 186 S N 1.336 117.025 115.700 -0.018 0.000 2.447 186 S HA -0.088 4.382 4.470 0.001 0.000 0.233 186 S C 1.939 176.488 174.600 -0.086 0.000 1.006 186 S CA 1.485 59.680 58.200 -0.007 0.000 0.957 186 S CB -0.223 63.090 63.200 0.189 0.000 0.773 186 S HN 0.806 nan 8.310 nan 0.000 0.507 187 S N 0.053 115.668 115.700 -0.141 0.000 2.540 187 S HA 0.258 4.729 4.470 0.001 0.000 0.218 187 S C 0.548 175.013 174.600 -0.224 0.000 0.977 187 S CA -0.448 57.558 58.200 -0.323 0.000 0.918 187 S CB 0.145 62.657 63.200 -1.147 0.000 0.806 187 S HN 0.188 nan 8.310 nan 0.000 0.496 188 S N 1.847 117.436 115.700 -0.186 0.000 2.580 188 S HA 0.372 4.843 4.470 0.001 0.000 0.274 188 S C 1.120 175.699 174.600 -0.036 0.000 1.329 188 S CA 0.196 58.366 58.200 -0.049 0.000 1.036 188 S CB 0.938 64.164 63.200 0.045 0.000 0.919 188 S HN 0.572 nan 8.310 nan 0.000 0.515 189 T N 0.089 114.690 114.554 0.078 0.000 3.092 189 T HA 0.211 4.561 4.350 0.001 0.000 0.258 189 T C -0.062 174.795 174.700 0.260 0.000 1.031 189 T CA -0.379 61.795 62.100 0.123 0.000 0.925 189 T CB -0.097 68.823 68.868 0.087 0.000 1.036 189 T HN 0.490 nan 8.240 nan 0.000 0.544 190 D N 2.380 122.946 120.400 0.277 0.000 2.347 190 D HA 0.322 4.962 4.640 0.001 0.000 0.235 190 D C -1.747 174.597 176.300 0.073 0.000 1.149 190 D CA -2.616 51.498 54.000 0.190 0.000 0.850 190 D CB 1.970 42.864 40.800 0.157 0.000 1.061 190 D HN -0.045 nan 8.370 nan 0.000 0.487 191 P HA -0.125 nan 4.420 nan 0.000 0.217 191 P C 1.134 178.169 177.300 -0.441 0.000 1.148 191 P CA 1.208 63.922 63.100 -0.645 0.000 0.828 191 P CB 0.249 31.757 31.700 -0.320 0.000 0.783 192 T N -1.547 112.905 114.554 -0.170 0.000 2.788 192 T HA -0.114 4.236 4.350 0.001 0.000 0.268 192 T C 1.994 176.711 174.700 0.027 0.000 1.044 192 T CA 1.647 63.703 62.100 -0.074 0.000 1.139 192 T CB -0.780 68.069 68.868 -0.033 0.000 0.867 192 T HN 0.116 nan 8.240 nan 0.000 0.454 193 S N 0.468 116.208 115.700 0.066 0.000 2.371 193 S HA -0.013 4.457 4.470 0.001 0.000 0.224 193 S C 1.795 176.594 174.600 0.331 0.000 1.029 193 S CA 1.037 59.346 58.200 0.183 0.000 0.978 193 S CB -0.173 63.137 63.200 0.183 0.000 0.833 193 S HN 0.866 nan 8.310 nan 0.000 0.466 194 Y N 0.147 120.579 120.300 0.219 0.000 2.498 194 Y HA 0.471 5.022 4.550 0.000 0.000 0.259 194 Y C 0.204 176.315 175.900 0.350 0.000 1.086 194 Y CA -0.739 57.548 58.100 0.311 0.000 1.287 194 Y CB -0.522 37.903 38.460 -0.059 0.000 1.146 194 Y HN -0.074 nan 8.280 nan 0.000 0.523 195 D N 1.903 122.149 120.400 -0.257 0.000 2.450 195 D HA 0.260 4.901 4.640 0.001 0.000 0.247 195 D C 1.349 177.428 176.300 -0.367 0.000 1.162 195 D CA 1.860 55.714 54.000 -0.244 0.000 0.879 195 D CB 0.788 41.365 40.800 -0.371 0.000 1.163 195 D HN 0.745 nan 8.370 nan 0.000 0.472 196 G N 3.208 111.867 108.800 -0.235 0.000 2.159 196 G HA2 -0.291 3.670 3.960 0.001 0.000 0.256 196 G HA3 -0.291 3.670 3.960 0.001 0.000 0.256 196 G C 0.562 175.199 174.900 -0.438 0.000 0.977 196 G CA 0.196 45.054 45.100 -0.403 0.000 0.652 196 G HN 0.456 nan 8.290 nan 0.000 0.531 197 F N 1.427 121.405 119.950 0.046 0.000 2.683 197 F HA 0.493 5.020 4.527 0.001 0.000 0.306 197 F C 1.728 177.375 175.800 -0.255 0.000 1.102 197 F CA -0.628 57.360 58.000 -0.021 0.000 1.244 197 F CB 0.297 39.349 39.000 0.086 0.000 1.029 197 F HN 0.322 nan 8.300 nan 0.000 0.545 198 G N 0.998 109.541 108.800 -0.428 0.000 2.563 198 G HA2 0.452 4.413 3.960 0.001 0.000 0.283 198 G HA3 0.452 4.413 3.960 0.001 0.000 0.283 198 G C -1.869 172.730 174.900 -0.502 0.000 1.309 198 G CA -0.779 43.637 45.100 -1.139 0.000 1.022 198 G HN -0.049 nan 8.290 nan 0.000 0.501 199 P HA 0.404 nan 4.420 nan 0.000 0.274 199 P C -1.190 175.746 177.300 -0.606 0.000 1.256 199 P CA -0.207 62.578 63.100 -0.526 0.000 0.795 199 P CB 0.681 32.257 31.700 -0.206 0.000 1.038 200 F N -1.345 118.594 119.950 -0.018 0.000 2.557 200 F HA 0.440 4.967 4.527 0.001 0.000 0.336 200 F C 0.841 176.579 175.800 -0.103 0.000 1.058 200 F CA -1.359 56.614 58.000 -0.045 0.000 0.988 200 F CB 0.585 39.560 39.000 -0.043 0.000 1.275 200 F HN 0.120 nan 8.300 nan 0.000 0.488 201 M N 5.138 124.765 119.600 0.045 0.000 2.227 201 M HA 0.276 4.756 4.480 0.001 0.000 0.349 201 M C -2.435 173.690 176.300 -0.292 0.000 1.443 201 M CA -2.051 53.112 55.300 -0.228 0.000 1.110 201 M CB -0.151 32.153 32.600 -0.493 0.000 1.773 201 M HN 0.197 nan 8.290 nan 0.000 0.463 202 P HA 0.377 nan 4.420 nan 0.000 0.276 202 P C 0.331 177.550 177.300 -0.136 0.000 1.261 202 P CA 0.332 63.369 63.100 -0.105 0.000 0.800 202 P CB 0.651 32.333 31.700 -0.030 0.000 1.066 203 G N -0.796 108.033 108.800 0.048 0.000 2.143 203 G HA2 -0.200 3.760 3.960 0.001 0.000 0.249 203 G HA3 -0.200 3.760 3.960 0.001 0.000 0.249 203 G C -0.383 174.804 174.900 0.477 0.000 0.981 203 G CA -0.383 44.833 45.100 0.192 0.000 0.665 203 G HN 0.370 nan 8.290 nan 0.000 0.528 204 F N 1.915 121.990 119.950 0.207 0.000 2.361 204 F HA 0.510 5.037 4.527 0.000 0.000 0.364 204 F C 0.001 175.944 175.800 0.239 0.000 1.117 204 F CA -2.012 56.176 58.000 0.313 0.000 1.071 204 F CB 1.386 40.520 39.000 0.223 0.000 1.188 204 F HN -0.080 nan 8.300 nan 0.000 0.464 205 D N 3.717 124.381 120.400 0.440 0.000 2.198 205 D HA 0.546 5.187 4.640 0.001 0.000 0.247 205 D C -0.126 176.355 176.300 0.301 0.000 1.010 205 D CA -0.122 54.044 54.000 0.276 0.000 0.880 205 D CB 2.555 43.465 40.800 0.183 0.000 1.209 205 D HN 0.276 nan 8.370 nan 0.000 0.451 206 I N 2.082 122.775 120.570 0.205 0.000 2.436 206 I HA 0.403 4.574 4.170 0.001 0.000 0.289 206 I C 0.019 176.227 176.117 0.151 0.000 1.010 206 I CA -0.842 60.579 61.300 0.202 0.000 1.098 206 I CB 1.511 39.592 38.000 0.135 0.000 1.266 206 I HN 0.233 nan 8.210 nan 0.000 0.434 207 I N 3.732 124.409 120.570 0.178 0.000 2.957 207 I HA 0.729 4.900 4.170 0.001 0.000 0.310 207 I C -2.749 173.465 176.117 0.162 0.000 1.063 207 I CA -2.830 58.546 61.300 0.127 0.000 1.033 207 I CB 1.852 39.894 38.000 0.070 0.000 1.230 207 I HN 0.177 nan 8.210 nan 0.000 0.447 208 P HA 0.044 nan 4.420 nan 0.000 0.268 208 P C -1.191 176.230 177.300 0.201 0.000 1.205 208 P CA 0.314 63.496 63.100 0.137 0.000 0.771 208 P CB 0.146 31.891 31.700 0.074 0.000 0.858 209 Y N 3.256 123.597 120.300 0.069 0.000 2.457 209 Y HA 0.049 4.599 4.550 0.001 0.000 0.341 209 Y C 1.329 177.143 175.900 -0.143 0.000 1.240 209 Y CA 0.317 58.436 58.100 0.032 0.000 1.437 209 Y CB -0.060 38.410 38.460 0.015 0.000 1.328 209 Y HN 0.513 nan 8.280 nan 0.000 0.588 210 N N 2.710 120.728 118.700 -1.138 0.000 2.727 210 N HA -0.236 4.504 4.740 0.001 0.000 0.249 210 N C -1.946 173.273 175.510 -0.483 0.000 1.048 210 N CA 1.248 53.497 53.050 -1.335 0.000 0.714 210 N CB -1.223 36.728 38.487 -0.894 0.000 0.959 210 N HN 0.637 nan 8.380 nan 0.000 0.544 211 D N 0.308 120.630 120.400 -0.130 0.000 2.358 211 D HA 0.203 4.844 4.640 0.001 0.000 0.253 211 D C 0.790 177.151 176.300 0.103 0.000 1.288 211 D CA -0.583 53.426 54.000 0.014 0.000 0.950 211 D CB 0.572 41.375 40.800 0.004 0.000 1.197 211 D HN 0.012 nan 8.370 nan 0.000 0.550 212 L N 4.767 126.048 121.223 0.097 0.000 2.044 212 L HA 0.111 4.451 4.340 0.001 0.000 0.205 212 L C -0.744 176.105 176.870 -0.036 0.000 1.075 212 L CA 1.235 56.088 54.840 0.023 0.000 0.747 212 L CB -1.623 40.449 42.059 0.021 0.000 0.903 212 L HN 0.361 nan 8.230 nan 0.000 0.435 213 P HA -0.139 nan 4.420 nan 0.000 0.216 213 P C 1.556 178.826 177.300 -0.048 0.000 1.150 213 P CA 1.825 64.906 63.100 -0.032 0.000 0.837 213 P CB -0.011 31.678 31.700 -0.018 0.000 0.786 214 A N -0.857 121.937 122.820 -0.043 0.000 1.969 214 A HA -0.141 4.179 4.320 0.001 0.000 0.218 214 A C 2.234 179.753 177.584 -0.108 0.000 1.169 214 A CA 1.119 53.126 52.037 -0.051 0.000 0.635 214 A CB -1.572 17.416 19.000 -0.019 0.000 0.810 214 A HN 0.145 nan 8.150 nan 0.000 0.445 215 L N -0.721 120.405 121.223 -0.162 0.000 2.005 215 L HA -0.180 4.160 4.340 0.001 0.000 0.207 215 L C 2.633 179.355 176.870 -0.247 0.000 1.072 215 L CA 2.088 56.742 54.840 -0.310 0.000 0.744 215 L CB -0.336 41.455 42.059 -0.448 0.000 0.895 215 L HN 0.631 nan 8.230 nan 0.000 0.433 216 E N -0.184 119.914 120.200 -0.169 0.000 2.160 216 E HA -0.317 4.033 4.350 0.001 0.000 0.195 216 E C 2.262 178.767 176.600 -0.158 0.000 0.991 216 E CA 1.227 57.548 56.400 -0.132 0.000 0.810 216 E CB 0.036 29.703 29.700 -0.054 0.000 0.742 216 E HN 0.333 nan 8.360 nan 0.000 0.466 217 R N -0.155 120.271 120.500 -0.122 0.000 2.066 217 R HA -0.081 4.260 4.340 0.001 0.000 0.232 217 R C 2.268 178.494 176.300 -0.124 0.000 1.131 217 R CA 1.281 57.320 56.100 -0.102 0.000 0.955 217 R CB -0.268 29.992 30.300 -0.065 0.000 0.851 217 R HN 0.189 nan 8.270 nan 0.000 0.432 218 A N 0.870 123.611 122.820 -0.133 0.000 1.933 218 A HA -0.086 4.234 4.320 0.001 0.000 0.218 218 A C 2.000 179.491 177.584 -0.155 0.000 1.175 218 A CA 1.054 53.019 52.037 -0.120 0.000 0.628 218 A CB -0.434 18.494 19.000 -0.120 0.000 0.814 218 A HN 0.347 nan 8.150 nan 0.000 0.444 219 L N -0.140 120.936 121.223 -0.245 0.000 2.610 219 L HA -0.081 4.260 4.340 0.001 0.000 0.232 219 L C 2.137 178.760 176.870 -0.410 0.000 1.149 219 L CA 0.126 54.778 54.840 -0.313 0.000 0.872 219 L CB -0.418 41.409 42.059 -0.387 0.000 0.992 219 L HN 0.401 nan 8.230 nan 0.000 0.447 220 Q N -0.034 119.577 119.800 -0.314 0.000 2.167 220 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 220 Q C 0.647 176.582 176.000 -0.109 0.000 0.970 220 Q CA 0.836 56.510 55.803 -0.216 0.000 0.855 220 Q CB -0.390 28.268 28.738 -0.132 0.000 0.911 220 Q HN 0.357 nan 8.270 nan 0.000 0.438 221 D N 2.058 122.409 120.400 -0.082 0.000 2.363 221 D HA -0.008 4.632 4.640 0.001 0.000 0.263 221 D C -1.597 174.694 176.300 -0.015 0.000 1.258 221 D CA -1.701 52.281 54.000 -0.031 0.000 0.907 221 D CB 1.024 41.817 40.800 -0.012 0.000 1.107 221 D HN 0.001 nan 8.370 nan 0.000 0.495 222 P HA -0.039 nan 4.420 nan 0.000 0.242 222 P C 0.379 177.698 177.300 0.032 0.000 1.197 222 P CA 0.252 63.366 63.100 0.023 0.000 0.765 222 P CB 0.419 32.133 31.700 0.024 0.000 0.936 223 N N -0.272 118.449 118.700 0.035 0.000 2.467 223 N HA 0.008 4.748 4.740 0.001 0.000 0.184 223 N C 0.272 175.815 175.510 0.055 0.000 1.106 223 N CA 0.205 53.285 53.050 0.050 0.000 0.892 223 N CB -0.205 38.323 38.487 0.067 0.000 0.969 223 N HN 0.054 nan 8.380 nan 0.000 0.454 224 V N 1.569 121.513 119.914 0.049 0.000 2.446 224 V HA 0.125 4.245 4.120 0.001 0.000 0.276 224 V C 1.309 177.454 176.094 0.085 0.000 1.030 224 V CA -0.113 62.219 62.300 0.055 0.000 1.033 224 V CB 0.843 32.680 31.823 0.024 0.000 0.993 224 V HN 0.178 nan 8.190 nan 0.000 0.477 225 A N 4.472 127.346 122.820 0.088 0.000 1.943 225 A HA 0.699 5.019 4.320 0.001 0.000 0.213 225 A C 1.019 178.675 177.584 0.121 0.000 1.181 225 A CA 0.988 53.125 52.037 0.167 0.000 0.653 225 A CB 0.145 19.211 19.000 0.111 0.000 0.833 225 A HN 1.189 nan 8.150 nan 0.000 0.451 226 A N -1.962 120.870 122.820 0.020 0.000 2.610 226 A HA 0.594 4.914 4.320 0.001 0.000 0.291 226 A C -1.729 175.830 177.584 -0.041 0.000 1.086 226 A CA -0.418 51.590 52.037 -0.047 0.000 0.677 226 A CB 0.581 19.498 19.000 -0.137 0.000 1.278 226 A HN 0.804 nan 8.150 nan 0.000 0.414 227 F N 1.436 121.254 119.950 -0.219 0.000 2.460 227 F HA 0.699 5.226 4.527 0.001 0.000 0.341 227 F C -0.425 175.220 175.800 -0.258 0.000 1.130 227 F CA -0.969 56.868 58.000 -0.271 0.000 0.962 227 F CB 1.615 40.487 39.000 -0.214 0.000 1.171 227 F HN 0.653 nan 8.300 nan 0.000 0.436 228 M N 7.869 126.936 119.600 -0.889 0.000 2.300 228 M HA 0.725 5.205 4.480 0.001 0.000 0.348 228 M C -1.951 173.815 176.300 -0.889 0.000 1.151 228 M CA -0.537 54.286 55.300 -0.794 0.000 1.046 228 M CB 1.335 33.456 32.600 -0.798 0.000 1.647 228 M HN 0.573 nan 8.290 nan 0.000 0.451 229 V N 4.456 124.050 119.914 -0.533 0.000 3.077 229 V HA 0.398 4.518 4.120 0.001 0.000 0.299 229 V C -1.591 174.508 176.094 0.008 0.000 1.276 229 V CA -0.591 61.543 62.300 -0.278 0.000 0.993 229 V CB 2.849 34.449 31.823 -0.371 0.000 1.076 229 V HN 0.965 nan 8.190 nan 0.000 0.434 230 E N 6.424 126.685 120.200 0.102 0.000 2.227 230 E HA 0.343 4.693 4.350 0.001 0.000 0.282 230 E C -1.946 174.825 176.600 0.285 0.000 1.015 230 E CA -1.617 54.865 56.400 0.136 0.000 0.823 230 E CB 1.744 31.486 29.700 0.069 0.000 1.081 230 E HN 0.514 nan 8.360 nan 0.000 0.396 231 P HA -0.101 nan 4.420 nan 0.000 0.218 231 P C -0.197 177.295 177.300 0.320 0.000 1.149 231 P CA 1.251 64.537 63.100 0.311 0.000 0.817 231 P CB 0.355 32.195 31.700 0.233 0.000 0.785 232 I N -1.044 119.668 120.570 0.236 0.000 2.499 232 I HA 0.187 4.357 4.170 0.001 0.000 0.288 232 I C -0.112 176.062 176.117 0.094 0.000 1.048 232 I CA -0.868 60.551 61.300 0.198 0.000 1.062 232 I CB 2.297 40.373 38.000 0.126 0.000 1.238 232 I HN -0.307 nan 8.210 nan 0.000 0.426 233 Q N 3.932 123.718 119.800 -0.023 0.000 2.281 233 Q HA 0.178 4.518 4.340 0.001 0.000 0.267 233 Q C 1.017 176.998 176.000 -0.031 0.000 1.053 233 Q CA -0.021 55.703 55.803 -0.132 0.000 0.905 233 Q CB 1.618 30.125 28.738 -0.384 0.000 1.195 233 Q HN 0.944 nan 8.270 nan 0.000 0.398 234 G N 2.842 111.645 108.800 0.006 0.000 2.547 234 G HA2 -0.212 3.748 3.960 0.001 0.000 0.214 234 G HA3 -0.212 3.748 3.960 0.001 0.000 0.214 234 G C 0.985 175.868 174.900 -0.028 0.000 1.254 234 G CA 0.182 45.285 45.100 0.004 0.000 0.817 234 G HN 0.513 nan 8.290 nan 0.000 0.551 235 E N 1.185 121.353 120.200 -0.052 0.000 2.204 235 E HA -0.057 4.294 4.350 0.001 0.000 0.195 235 E C 2.709 179.277 176.600 -0.054 0.000 0.990 235 E CA 0.897 57.219 56.400 -0.130 0.000 0.821 235 E CB -0.574 28.936 29.700 -0.318 0.000 0.750 235 E HN 0.355 nan 8.360 nan 0.000 0.477 236 A N 0.333 123.148 122.820 -0.008 0.000 2.178 236 A HA 0.115 4.435 4.320 0.001 0.000 0.218 236 A C 1.517 179.129 177.584 0.046 0.000 1.157 236 A CA 1.341 53.395 52.037 0.028 0.000 0.689 236 A CB -0.237 18.749 19.000 -0.023 0.000 0.787 236 A HN 0.292 nan 8.150 nan 0.000 0.465 237 G N -1.922 106.889 108.800 0.018 0.000 2.337 237 G HA2 0.130 4.090 3.960 0.001 0.000 0.134 237 G HA3 0.130 4.090 3.960 0.001 0.000 0.134 237 G C 0.260 175.164 174.900 0.007 0.000 1.052 237 G CA -0.215 44.896 45.100 0.019 0.000 0.737 237 G HN 1.386 nan 8.290 nan 0.000 0.485 238 V N -2.298 117.619 119.914 0.004 0.000 6.016 238 V HA -0.261 3.859 4.120 0.001 0.000 0.265 238 V C 1.045 177.161 176.094 0.036 0.000 0.621 238 V CA 1.055 63.367 62.300 0.019 0.000 0.592 238 V CB -1.557 30.277 31.823 0.018 0.000 0.298 238 V HN 1.278 nan 8.190 nan 0.000 0.615 239 V N 2.794 122.734 119.914 0.043 0.000 2.353 239 V HA 0.287 4.408 4.120 0.001 0.000 0.264 239 V C 0.432 176.636 176.094 0.183 0.000 1.049 239 V CA -0.335 62.022 62.300 0.094 0.000 0.896 239 V CB 1.410 33.285 31.823 0.088 0.000 1.025 239 V HN 0.446 nan 8.190 nan 0.000 0.475 240 V N 8.673 128.662 119.914 0.125 0.000 2.432 240 V HA 0.330 4.451 4.120 0.001 0.000 0.275 240 V C -1.513 174.619 176.094 0.064 0.000 1.043 240 V CA -1.308 61.056 62.300 0.106 0.000 0.925 240 V CB 1.335 33.181 31.823 0.037 0.000 0.985 240 V HN 0.741 nan 8.190 nan 0.000 0.466 241 P HA 0.286 nan 4.420 nan 0.000 0.279 241 P C -0.694 176.538 177.300 -0.113 0.000 1.252 241 P CA -0.634 62.328 63.100 -0.230 0.000 0.811 241 P CB 0.755 32.148 31.700 -0.512 0.000 1.035 242 D N 1.531 121.846 120.400 -0.142 0.000 2.419 242 D HA 0.083 4.723 4.640 0.001 0.000 0.236 242 D C -1.979 174.330 176.300 0.015 0.000 1.165 242 D CA -0.508 53.462 54.000 -0.050 0.000 0.882 242 D CB -0.895 39.875 40.800 -0.050 0.000 1.201 242 D HN 0.236 nan 8.370 nan 0.000 0.443 243 P HA 0.142 nan 4.420 nan 0.000 0.265 243 P C 0.871 178.209 177.300 0.063 0.000 1.193 243 P CA 0.453 63.580 63.100 0.045 0.000 0.765 243 P CB 0.615 32.333 31.700 0.030 0.000 0.823 244 G N 1.624 110.472 108.800 0.081 0.000 2.195 244 G HA2 -0.382 3.579 3.960 0.001 0.000 0.246 244 G HA3 -0.382 3.579 3.960 0.001 0.000 0.246 244 G C 0.846 175.796 174.900 0.084 0.000 0.984 244 G CA 0.305 45.447 45.100 0.069 0.000 0.633 244 G HN 0.522 nan 8.290 nan 0.000 0.525 245 Y N 1.265 121.551 120.300 -0.024 0.000 2.114 245 Y HA 0.152 4.702 4.550 0.001 0.000 0.284 245 Y C 2.659 178.543 175.900 -0.027 0.000 1.143 245 Y CA 2.249 60.318 58.100 -0.052 0.000 1.135 245 Y CB -0.424 37.977 38.460 -0.099 0.000 0.980 245 Y HN 0.274 nan 8.280 nan 0.000 0.499 246 L N -0.485 120.723 121.223 -0.024 0.000 2.131 246 L HA -0.241 4.100 4.340 0.001 0.000 0.210 246 L C 2.625 179.467 176.870 -0.047 0.000 1.092 246 L CA 1.631 56.441 54.840 -0.051 0.000 0.759 246 L CB -0.487 41.672 42.059 0.167 0.000 0.903 246 L HN 0.358 nan 8.230 nan 0.000 0.435 247 M N -0.366 119.225 119.600 -0.015 0.000 2.200 247 M HA -0.068 4.412 4.480 0.001 0.000 0.265 247 M C 2.122 178.379 176.300 -0.072 0.000 1.066 247 M CA 1.720 57.015 55.300 -0.007 0.000 1.127 247 M CB -0.258 32.352 32.600 0.017 0.000 1.379 247 M HN 0.259 nan 8.290 nan 0.000 0.420 248 G N -0.699 108.030 108.800 -0.117 0.000 2.422 248 G HA2 -0.150 3.810 3.960 0.001 0.000 0.218 248 G HA3 -0.150 3.810 3.960 0.001 0.000 0.218 248 G C 1.316 176.068 174.900 -0.247 0.000 1.146 248 G CA 0.903 45.914 45.100 -0.148 0.000 0.769 248 G HN 0.367 nan 8.290 nan 0.000 0.547 249 V N 0.858 120.523 119.914 -0.414 0.000 2.307 249 V HA -0.140 3.981 4.120 0.001 0.000 0.245 249 V C 2.799 178.623 176.094 -0.449 0.000 1.045 249 V CA 2.122 64.091 62.300 -0.552 0.000 1.024 249 V CB -0.421 30.898 31.823 -0.840 0.000 0.651 249 V HN 0.358 nan 8.190 nan 0.000 0.449 250 R N 0.741 121.066 120.500 -0.291 0.000 2.083 250 R HA -0.210 4.131 4.340 0.001 0.000 0.237 250 R C 2.248 178.525 176.300 -0.037 0.000 1.137 250 R CA 2.315 58.403 56.100 -0.020 0.000 0.951 250 R CB -0.684 29.705 30.300 0.147 0.000 0.851 250 R HN 0.650 nan 8.270 nan 0.000 0.434 251 E N -0.620 119.541 120.200 -0.065 0.000 2.058 251 E HA -0.187 4.163 4.350 0.001 0.000 0.194 251 E C 1.657 178.211 176.600 -0.076 0.000 0.997 251 E CA 1.295 57.659 56.400 -0.060 0.000 0.801 251 E CB -0.085 29.579 29.700 -0.059 0.000 0.746 251 E HN 0.210 nan 8.360 nan 0.000 0.450 252 L N 0.711 121.878 121.223 -0.093 0.000 2.046 252 L HA -0.197 4.143 4.340 0.001 0.000 0.208 252 L C 2.521 179.394 176.870 0.004 0.000 1.077 252 L CA 1.255 56.069 54.840 -0.042 0.000 0.747 252 L CB -1.159 40.848 42.059 -0.086 0.000 0.896 252 L HN 0.418 nan 8.230 nan 0.000 0.432 253 C N -1.083 118.186 119.300 -0.052 0.000 2.436 253 C HA -0.184 4.276 4.460 0.001 0.000 0.277 253 C C 2.769 177.773 174.990 0.023 0.000 1.241 253 C CA 1.430 60.447 59.018 -0.002 0.000 1.721 253 C CB -0.940 26.798 27.740 -0.003 0.000 2.043 253 C HN 0.555 nan 8.230 nan 0.000 0.472 254 T N 0.254 114.810 114.554 0.002 0.000 2.665 254 T HA -0.261 4.090 4.350 0.001 0.000 0.268 254 T C 1.942 176.621 174.700 -0.035 0.000 1.035 254 T CA 1.805 63.905 62.100 -0.001 0.000 1.151 254 T CB -0.394 68.470 68.868 -0.007 0.000 0.862 254 T HN 0.576 nan 8.240 nan 0.000 0.438 255 R N 0.307 120.740 120.500 -0.112 0.000 2.083 255 R HA -0.138 4.203 4.340 0.001 0.000 0.237 255 R C 1.703 177.820 176.300 -0.306 0.000 1.137 255 R CA 1.544 57.489 56.100 -0.257 0.000 0.951 255 R CB -0.180 29.862 30.300 -0.430 0.000 0.851 255 R HN 0.508 nan 8.270 nan 0.000 0.434 256 H N -0.204 118.868 119.070 0.002 0.000 2.517 256 H HA 0.077 4.633 4.556 0.001 0.000 0.282 256 H C -0.010 175.351 175.328 0.054 0.000 1.023 256 H CA 0.109 56.166 56.048 0.014 0.000 1.169 256 H CB 0.376 30.132 29.762 -0.010 0.000 1.454 256 H HN 0.362 nan 8.280 nan 0.000 0.556 257 Q N 0.846 120.731 119.800 0.142 0.000 2.460 257 Q HA -0.156 4.185 4.340 0.001 0.000 0.311 257 Q C -1.332 174.838 176.000 0.284 0.000 1.396 257 Q CA 0.033 55.961 55.803 0.210 0.000 0.838 257 Q CB -1.063 27.798 28.738 0.205 0.000 1.140 257 Q HN 0.143 nan 8.270 nan 0.000 0.415 258 V N 1.695 121.709 119.914 0.166 0.000 2.680 258 V HA 0.473 4.594 4.120 0.001 0.000 0.309 258 V C 0.402 176.484 176.094 -0.020 0.000 1.052 258 V CA -0.764 61.603 62.300 0.112 0.000 0.908 258 V CB 1.956 33.832 31.823 0.087 0.000 1.001 258 V HN 0.305 nan 8.190 nan 0.000 0.431 259 L N 4.568 125.704 121.223 -0.146 0.000 2.319 259 L HA 0.348 4.688 4.340 0.001 0.000 0.280 259 L C -0.409 176.448 176.870 -0.022 0.000 1.099 259 L CA -0.166 54.532 54.840 -0.236 0.000 0.828 259 L CB 0.428 42.215 42.059 -0.454 0.000 1.150 259 L HN 0.536 nan 8.230 nan 0.000 0.442 260 F N 5.804 125.655 119.950 -0.165 0.000 2.375 260 F HA 0.418 4.946 4.527 0.001 0.000 0.362 260 F C -0.046 175.637 175.800 -0.195 0.000 1.129 260 F CA -1.468 56.460 58.000 -0.119 0.000 1.154 260 F CB 0.145 39.105 39.000 -0.066 0.000 1.205 260 F HN 0.203 nan 8.300 nan 0.000 0.513 261 I N 6.201 126.818 120.570 0.079 0.000 2.315 261 I HA 0.382 4.552 4.170 0.001 0.000 0.291 261 I C 0.048 176.061 176.117 -0.173 0.000 1.006 261 I CA -0.628 60.557 61.300 -0.193 0.000 1.265 261 I CB 1.177 39.005 38.000 -0.287 0.000 1.387 261 I HN 0.677 nan 8.210 nan 0.000 0.475 262 A N 5.017 127.637 122.820 -0.334 0.000 2.258 262 A HA 0.301 4.622 4.320 0.001 0.000 0.316 262 A C -0.458 177.021 177.584 -0.174 0.000 1.279 262 A CA -0.516 51.381 52.037 -0.232 0.000 0.876 262 A CB 0.401 19.177 19.000 -0.374 0.000 1.170 262 A HN 0.660 nan 8.150 nan 0.000 0.520 263 D N 2.665 123.004 120.400 -0.101 0.000 2.422 263 D HA 0.130 4.770 4.640 0.001 0.000 0.227 263 D C 0.126 176.421 176.300 -0.009 0.000 1.190 263 D CA 0.163 54.122 54.000 -0.067 0.000 0.905 263 D CB 0.539 41.315 40.800 -0.040 0.000 1.034 263 D HN 0.521 nan 8.370 nan 0.000 0.507 264 E N 3.633 123.815 120.200 -0.030 0.000 2.496 264 E HA 0.104 4.455 4.350 0.001 0.000 0.202 264 E C 1.552 178.165 176.600 0.023 0.000 1.021 264 E CA -0.223 56.183 56.400 0.009 0.000 1.015 264 E CB 0.543 30.235 29.700 -0.013 0.000 1.102 264 E HN 0.628 nan 8.360 nan 0.000 0.452 265 I N 0.386 120.976 120.570 0.034 0.000 2.315 265 I HA -0.279 3.892 4.170 0.001 0.000 0.248 265 I C 2.571 178.731 176.117 0.072 0.000 1.117 265 I CA 1.395 62.728 61.300 0.054 0.000 1.404 265 I CB 0.115 38.163 38.000 0.080 0.000 1.071 265 I HN 0.149 nan 8.210 nan 0.000 0.419 266 Q N -0.271 119.577 119.800 0.079 0.000 2.387 266 Q HA -0.077 4.264 4.340 0.001 0.000 0.212 266 Q C 2.171 178.214 176.000 0.072 0.000 0.925 266 Q CA 1.476 57.324 55.803 0.074 0.000 0.901 266 Q CB 0.367 29.151 28.738 0.077 0.000 1.020 266 Q HN 0.532 nan 8.270 nan 0.000 0.545 267 T N -2.284 112.319 114.554 0.082 0.000 3.088 267 T HA 0.151 4.502 4.350 0.001 0.000 0.259 267 T C 0.932 175.699 174.700 0.112 0.000 1.122 267 T CA 0.325 62.482 62.100 0.096 0.000 1.095 267 T CB 0.072 69.008 68.868 0.112 0.000 0.930 267 T HN 0.187 nan 8.240 nan 0.000 0.508 268 G N 1.070 109.935 108.800 0.107 0.000 2.621 268 G HA2 0.501 4.461 3.960 0.001 0.000 0.271 268 G HA3 0.501 4.461 3.960 0.001 0.000 0.271 268 G C -0.231 174.769 174.900 0.167 0.000 1.236 268 G CA -1.061 44.127 45.100 0.146 0.000 0.958 268 G HN 0.687 nan 8.290 nan 0.000 0.512 269 L N -1.421 119.968 121.223 0.276 0.000 3.664 269 L HA -0.253 4.087 4.340 0.001 0.000 0.560 269 L C 1.537 178.431 176.870 0.039 0.000 1.285 269 L CA 0.281 55.279 54.840 0.264 0.000 0.864 269 L CB -2.052 40.160 42.059 0.255 0.000 1.512 269 L HN 1.925 nan 8.230 nan 0.000 0.853 270 A N -0.932 121.851 122.820 -0.062 0.000 3.721 270 A HA -0.372 3.949 4.320 0.001 0.000 0.270 270 A C 1.697 179.247 177.584 -0.057 0.000 1.036 270 A CA 2.075 54.012 52.037 -0.165 0.000 1.102 270 A CB -0.946 17.882 19.000 -0.287 0.000 1.100 270 A HN 0.790 nan 8.150 nan 0.000 0.887 271 R N 1.027 121.529 120.500 0.003 0.000 2.091 271 R HA -0.112 4.229 4.340 0.001 0.000 0.238 271 R C 2.096 178.421 176.300 0.042 0.000 1.136 271 R CA 3.187 59.297 56.100 0.016 0.000 0.959 271 R CB -1.194 29.127 30.300 0.035 0.000 0.856 271 R HN 1.101 nan 8.270 nan 0.000 0.437 272 T N -4.108 110.502 114.554 0.093 0.000 3.107 272 T HA 0.324 4.675 4.350 0.001 0.000 0.249 272 T C 1.199 176.044 174.700 0.241 0.000 1.096 272 T CA 0.354 62.547 62.100 0.154 0.000 1.012 272 T CB 0.461 69.456 68.868 0.212 0.000 0.977 272 T HN 0.440 nan 8.240 nan 0.000 0.527 273 G N 1.001 109.880 108.800 0.132 0.000 2.211 273 G HA2 -0.120 3.840 3.960 0.001 0.000 0.201 273 G HA3 -0.120 3.840 3.960 0.001 0.000 0.201 273 G C 0.057 174.915 174.900 -0.069 0.000 0.997 273 G CA -0.505 44.647 45.100 0.086 0.000 0.652 273 G HN 0.596 nan 8.290 nan 0.000 0.500 274 R N -1.759 118.692 120.500 -0.080 0.000 2.855 274 R HA 0.521 4.862 4.340 0.001 0.000 0.266 274 R C 0.649 176.914 176.300 -0.057 0.000 1.034 274 R CA -0.743 55.256 56.100 -0.167 0.000 0.944 274 R CB 0.024 30.160 30.300 -0.274 0.000 1.219 274 R HN 0.111 nan 8.270 nan 0.000 0.474 275 W N 0.515 121.803 121.300 -0.021 0.000 2.318 275 W HA -0.053 4.607 4.660 0.001 0.000 0.313 275 W C 0.511 177.128 176.519 0.163 0.000 1.221 275 W CA 0.954 58.331 57.345 0.054 0.000 1.266 275 W CB 0.148 29.592 29.460 -0.027 0.000 1.150 275 W HN 0.135 nan 8.180 nan 0.000 0.496 276 L N -1.333 120.113 121.223 0.373 0.000 2.381 276 L HA 0.412 4.752 4.340 0.001 0.000 0.268 276 L C 1.048 178.038 176.870 0.201 0.000 0.997 276 L CA -0.648 54.351 54.840 0.265 0.000 0.818 276 L CB 1.591 43.792 42.059 0.237 0.000 1.310 276 L HN -0.206 nan 8.230 nan 0.000 0.416 277 A N 1.823 124.772 122.820 0.214 0.000 2.024 277 A HA -0.129 4.191 4.320 0.001 0.000 0.220 277 A C 1.856 179.625 177.584 0.308 0.000 1.164 277 A CA 1.937 54.151 52.037 0.296 0.000 0.643 277 A CB -0.554 18.588 19.000 0.236 0.000 0.806 277 A HN 0.707 nan 8.150 nan 0.000 0.451 278 V N -2.525 117.513 119.914 0.206 0.000 2.970 278 V HA -0.109 4.011 4.120 0.001 0.000 0.260 278 V C 1.394 177.582 176.094 0.156 0.000 1.100 278 V CA 1.951 64.362 62.300 0.184 0.000 1.122 278 V CB -0.739 31.151 31.823 0.111 0.000 0.721 278 V HN 0.340 nan 8.190 nan 0.000 0.483 279 D N 0.247 120.719 120.400 0.120 0.000 2.182 279 D HA -0.155 4.485 4.640 0.001 0.000 0.201 279 D C 1.848 178.157 176.300 0.015 0.000 0.986 279 D CA 1.601 55.625 54.000 0.039 0.000 0.847 279 D CB -0.438 40.355 40.800 -0.012 0.000 0.942 279 D HN 0.610 nan 8.370 nan 0.000 0.467 280 Y N 1.067 121.413 120.300 0.076 0.000 2.298 280 Y HA -0.133 4.418 4.550 0.001 0.000 0.287 280 Y C 1.609 177.545 175.900 0.060 0.000 1.164 280 Y CA 1.115 59.254 58.100 0.065 0.000 1.229 280 Y CB 0.030 38.532 38.460 0.069 0.000 0.977 280 Y HN 0.086 nan 8.280 nan 0.000 0.538 281 E N -0.926 119.397 120.200 0.206 0.000 2.624 281 E HA 0.056 4.407 4.350 0.001 0.000 0.210 281 E C -0.195 176.461 176.600 0.094 0.000 0.997 281 E CA -0.150 56.333 56.400 0.139 0.000 0.999 281 E CB 0.116 29.899 29.700 0.138 0.000 1.040 281 E HN 0.228 nan 8.360 nan 0.000 0.469 282 N N 1.136 119.881 118.700 0.074 0.000 2.716 282 N HA -0.155 4.585 4.740 0.001 0.000 0.250 282 N C -0.910 174.625 175.510 0.043 0.000 1.033 282 N CA 0.459 53.533 53.050 0.041 0.000 0.727 282 N CB -0.778 37.724 38.487 0.025 0.000 0.950 282 N HN 0.023 nan 8.380 nan 0.000 0.541 283 V N 0.712 120.667 119.914 0.067 0.000 2.539 283 V HA 0.339 4.459 4.120 0.001 0.000 0.292 283 V C 0.872 176.984 176.094 0.030 0.000 1.045 283 V CA -0.538 61.811 62.300 0.081 0.000 0.945 283 V CB 1.989 33.910 31.823 0.163 0.000 0.993 283 V HN 0.167 nan 8.190 nan 0.000 0.464 284 R N 5.535 126.040 120.500 0.008 0.000 2.310 284 R HA 0.437 4.777 4.340 0.001 0.000 0.316 284 R C -2.663 173.583 176.300 -0.090 0.000 1.004 284 R CA -1.595 54.478 56.100 -0.044 0.000 0.900 284 R CB 1.468 31.721 30.300 -0.078 0.000 1.152 284 R HN 0.480 nan 8.270 nan 0.000 0.513 285 P HA 0.068 nan 4.420 nan 0.000 0.272 285 P C -0.265 176.909 177.300 -0.210 0.000 1.240 285 P CA -0.312 62.438 63.100 -0.584 0.000 0.791 285 P CB 0.888 32.007 31.700 -0.968 0.000 0.978 286 D N 0.015 120.279 120.400 -0.228 0.000 2.137 286 D HA 0.027 4.667 4.640 0.001 0.000 0.202 286 D C 0.686 176.814 176.300 -0.287 0.000 0.970 286 D CA 1.436 55.331 54.000 -0.175 0.000 0.837 286 D CB 0.248 40.916 40.800 -0.220 0.000 0.981 286 D HN 0.307 nan 8.370 nan 0.000 0.475 287 I N 1.018 121.365 120.570 -0.373 0.000 2.545 287 I HA 0.230 4.400 4.170 0.001 0.000 0.292 287 I C -0.746 175.085 176.117 -0.477 0.000 1.040 287 I CA -0.786 60.249 61.300 -0.442 0.000 1.068 287 I CB 2.988 40.780 38.000 -0.346 0.000 1.251 287 I HN -0.378 nan 8.210 nan 0.000 0.424 288 V N 6.651 126.233 119.914 -0.552 0.000 2.540 288 V HA 0.467 4.588 4.120 0.001 0.000 0.302 288 V C -0.216 175.655 176.094 -0.372 0.000 1.035 288 V CA -0.581 61.448 62.300 -0.453 0.000 0.873 288 V CB 2.071 33.602 31.823 -0.486 0.000 0.992 288 V HN 0.453 nan 8.190 nan 0.000 0.428 289 L N 6.095 127.156 121.223 -0.269 0.000 2.296 289 L HA 0.646 4.986 4.340 0.001 0.000 0.286 289 L C -0.681 176.098 176.870 -0.153 0.000 1.023 289 L CA -0.332 54.392 54.840 -0.193 0.000 0.812 289 L CB 1.360 43.335 42.059 -0.140 0.000 1.223 289 L HN 0.400 nan 8.230 nan 0.000 0.421 290 L N 2.226 123.365 121.223 -0.140 0.000 2.319 290 L HA 0.962 5.303 4.340 0.001 0.000 0.267 290 L C 0.397 177.264 176.870 -0.006 0.000 1.011 290 L CA -0.448 54.339 54.840 -0.087 0.000 0.818 290 L CB 2.142 44.107 42.059 -0.157 0.000 1.316 290 L HN 0.761 nan 8.230 nan 0.000 0.432 291 G N -0.571 108.250 108.800 0.036 0.000 2.500 291 G HA2 0.325 4.286 3.960 0.001 0.000 0.299 291 G HA3 0.325 4.286 3.960 0.001 0.000 0.299 291 G C -0.596 174.350 174.900 0.077 0.000 1.242 291 G CA -0.159 44.980 45.100 0.065 0.000 0.859 291 G HN 0.529 nan 8.290 nan 0.000 0.481 292 K N -1.345 119.101 120.400 0.076 0.000 9.541 292 K HA -0.396 3.925 4.320 0.001 0.000 0.451 292 K C 2.229 178.869 176.600 0.068 0.000 0.496 292 K CA 2.538 58.866 56.287 0.067 0.000 1.598 292 K CB -1.510 31.027 32.500 0.062 0.000 0.800 292 K HN 1.117 nan 8.250 nan 0.000 1.128 293 A N 0.794 123.656 122.820 0.069 0.000 2.168 293 A HA -0.019 4.301 4.320 0.001 0.000 0.215 293 A C 1.854 179.500 177.584 0.104 0.000 1.152 293 A CA 1.353 53.432 52.037 0.070 0.000 0.716 293 A CB -0.237 18.802 19.000 0.065 0.000 0.794 293 A HN 0.382 nan 8.150 nan 0.000 0.465 294 L N 0.664 121.962 121.223 0.125 0.000 2.351 294 L HA -0.144 4.196 4.340 0.001 0.000 0.220 294 L C 2.198 179.151 176.870 0.140 0.000 1.127 294 L CA 2.411 57.347 54.840 0.161 0.000 0.786 294 L CB -0.314 41.838 42.059 0.154 0.000 0.914 294 L HN 0.491 nan 8.230 nan 0.000 0.443 295 S N -2.860 112.906 115.700 0.109 0.000 2.578 295 S HA 0.372 4.842 4.470 0.001 0.000 0.228 295 S C 1.397 176.047 174.600 0.084 0.000 1.022 295 S CA 0.184 58.443 58.200 0.100 0.000 0.967 295 S CB 0.246 63.524 63.200 0.130 0.000 0.914 295 S HN 0.653 nan 8.310 nan 0.000 0.515 296 G N 1.163 110.003 108.800 0.066 0.000 2.160 296 G HA2 0.093 4.054 3.960 0.001 0.000 0.251 296 G HA3 0.093 4.054 3.960 0.001 0.000 0.251 296 G C 1.161 176.086 174.900 0.041 0.000 1.008 296 G CA 0.373 45.498 45.100 0.042 0.000 0.724 296 G HN 1.893 nan 8.290 nan 0.000 0.514 297 G N -2.161 106.669 108.800 0.050 0.000 2.148 297 G HA2 -0.160 3.800 3.960 0.001 0.000 0.254 297 G HA3 -0.160 3.800 3.960 0.001 0.000 0.254 297 G C 0.883 175.829 174.900 0.077 0.000 0.981 297 G CA 0.921 46.050 45.100 0.049 0.000 0.670 297 G HN 1.271 nan 8.290 nan 0.000 0.528 298 L N -1.671 119.614 121.223 0.104 0.000 2.513 298 L HA 0.559 4.899 4.340 0.001 0.000 0.222 298 L C 0.401 177.384 176.870 0.190 0.000 1.096 298 L CA 0.552 55.470 54.840 0.130 0.000 0.857 298 L CB 0.221 42.360 42.059 0.134 0.000 1.026 298 L HN 0.387 nan 8.230 nan 0.000 0.469 299 Y N -0.930 119.381 120.300 0.019 0.000 2.521 299 Y HA 0.362 4.912 4.550 0.001 0.000 0.328 299 Y C -2.637 173.265 175.900 0.003 0.000 1.151 299 Y CA -2.361 55.743 58.100 0.006 0.000 1.054 299 Y CB 1.663 40.126 38.460 0.004 0.000 1.338 299 Y HN -0.214 nan 8.280 nan 0.000 0.453 300 P HA 0.261 nan 4.420 nan 0.000 0.273 300 P C -1.355 176.070 177.300 0.209 0.000 1.319 300 P CA 0.247 63.369 63.100 0.037 0.000 0.885 300 P CB 0.392 32.031 31.700 -0.102 0.000 1.015 301 V N 3.270 123.292 119.914 0.180 0.000 2.577 301 V HA 0.559 4.679 4.120 0.001 0.000 0.303 301 V C 0.117 176.274 176.094 0.105 0.000 1.042 301 V CA -0.476 61.909 62.300 0.142 0.000 0.872 301 V CB 1.974 33.847 31.823 0.083 0.000 0.998 301 V HN 0.560 nan 8.190 nan 0.000 0.423 302 S N 3.180 118.938 115.700 0.096 0.000 2.671 302 S HA 1.012 5.483 4.470 0.001 0.000 0.299 302 S C -0.573 174.074 174.600 0.077 0.000 1.116 302 S CA -0.341 57.906 58.200 0.079 0.000 0.912 302 S CB 2.532 65.773 63.200 0.069 0.000 1.130 302 S HN 1.648 nan 8.310 nan 0.000 0.501 303 A N 0.460 123.298 122.820 0.031 0.000 2.549 303 A HA 0.748 5.068 4.320 0.001 0.000 0.297 303 A C -1.473 176.056 177.584 -0.092 0.000 1.061 303 A CA -0.759 51.279 52.037 0.002 0.000 0.690 303 A CB 1.693 20.703 19.000 0.016 0.000 1.287 303 A HN 1.169 nan 8.150 nan 0.000 0.402 304 V N 2.667 122.511 119.914 -0.117 0.000 2.380 304 V HA 0.389 4.509 4.120 0.001 0.000 0.286 304 V C -0.619 175.329 176.094 -0.244 0.000 1.015 304 V CA -0.118 62.069 62.300 -0.189 0.000 0.834 304 V CB 0.936 32.662 31.823 -0.163 0.000 1.009 304 V HN 0.714 nan 8.190 nan 0.000 0.428 305 L N 5.809 126.805 121.223 -0.378 0.000 2.282 305 L HA 0.843 5.183 4.340 0.001 0.000 0.288 305 L C -0.044 176.413 176.870 -0.687 0.000 1.033 305 L CA -0.193 54.350 54.840 -0.495 0.000 0.807 305 L CB 1.376 43.051 42.059 -0.639 0.000 1.209 305 L HN 0.927 nan 8.230 nan 0.000 0.423 306 C N -0.642 118.394 119.300 -0.440 0.000 3.295 306 C HA 0.540 5.001 4.460 0.001 0.000 0.341 306 C C -0.788 174.179 174.990 -0.038 0.000 1.418 306 C CA -1.133 57.693 59.018 -0.321 0.000 1.240 306 C CB 1.441 29.019 27.740 -0.270 0.000 1.562 306 C HN 0.637 nan 8.230 nan 0.000 0.457 307 D N 0.746 121.153 120.400 0.013 0.000 2.411 307 D HA 0.271 4.912 4.640 0.001 0.000 0.251 307 D C 0.803 177.212 176.300 0.181 0.000 1.201 307 D CA -0.229 53.798 54.000 0.045 0.000 0.996 307 D CB 0.654 41.380 40.800 -0.124 0.000 1.101 307 D HN 0.635 nan 8.370 nan 0.000 0.504 308 D N -0.122 120.519 120.400 0.403 0.000 2.104 308 D HA -0.156 4.485 4.640 0.001 0.000 0.194 308 D C 1.380 177.771 176.300 0.151 0.000 0.994 308 D CA 1.035 55.160 54.000 0.208 0.000 0.830 308 D CB -0.126 40.745 40.800 0.119 0.000 0.959 308 D HN 0.507 nan 8.370 nan 0.000 0.452 309 D N 0.107 120.609 120.400 0.170 0.000 2.263 309 D HA -0.133 4.508 4.640 0.001 0.000 0.208 309 D C 2.156 178.597 176.300 0.234 0.000 0.971 309 D CA 0.518 54.629 54.000 0.185 0.000 0.867 309 D CB -0.195 40.725 40.800 0.201 0.000 0.929 309 D HN 0.321 nan 8.370 nan 0.000 0.492 310 I N -0.380 120.264 120.570 0.124 0.000 2.512 310 I HA -0.110 4.061 4.170 0.001 0.000 0.247 310 I C 2.524 178.685 176.117 0.074 0.000 1.094 310 I CA 0.245 61.580 61.300 0.057 0.000 1.427 310 I CB -0.147 37.753 38.000 -0.167 0.000 1.149 310 I HN -0.133 nan 8.210 nan 0.000 0.438 311 M N 1.072 120.696 119.600 0.040 0.000 2.080 311 M HA -0.148 4.333 4.480 0.001 0.000 0.260 311 M C 1.821 178.153 176.300 0.053 0.000 1.068 311 M CA 1.955 57.270 55.300 0.024 0.000 1.109 311 M CB -0.374 32.239 32.600 0.021 0.000 1.342 311 M HN 0.092 nan 8.290 nan 0.000 0.405 312 L N -0.211 121.058 121.223 0.077 0.000 2.650 312 L HA -0.007 4.333 4.340 0.001 0.000 0.235 312 L C 1.837 178.760 176.870 0.089 0.000 1.149 312 L CA 0.786 55.670 54.840 0.074 0.000 0.887 312 L CB -1.442 40.659 42.059 0.069 0.000 1.021 312 L HN 0.505 nan 8.230 nan 0.000 0.441 313 T N -2.545 112.078 114.554 0.115 0.000 2.867 313 T HA -0.024 4.326 4.350 0.001 0.000 0.268 313 T C 0.959 175.726 174.700 0.111 0.000 1.057 313 T CA 0.419 62.596 62.100 0.128 0.000 1.136 313 T CB -0.214 68.764 68.868 0.184 0.000 0.874 313 T HN 0.147 nan 8.240 nan 0.000 0.466 314 I N 2.629 123.258 120.570 0.098 0.000 2.379 314 I HA 0.254 4.425 4.170 0.001 0.000 0.290 314 I C 0.222 176.386 176.117 0.078 0.000 1.063 314 I CA -0.751 60.607 61.300 0.096 0.000 1.351 314 I CB 0.686 38.737 38.000 0.087 0.000 1.410 314 I HN 0.046 nan 8.210 nan 0.000 0.505 315 K N 7.184 127.631 120.400 0.078 0.000 2.090 315 K HA 0.482 4.802 4.320 0.001 0.000 0.249 315 K C -2.361 174.273 176.600 0.058 0.000 0.995 315 K CA -2.153 54.171 56.287 0.062 0.000 0.914 315 K CB 0.167 32.701 32.500 0.056 0.000 1.057 315 K HN 0.160 nan 8.250 nan 0.000 0.462 316 P HA -0.017 nan 4.420 nan 0.000 0.264 316 P C 0.620 177.940 177.300 0.033 0.000 1.183 316 P CA 1.012 64.133 63.100 0.035 0.000 0.763 316 P CB 0.213 31.930 31.700 0.028 0.000 0.807 317 G N 2.587 111.404 108.800 0.029 0.000 2.179 317 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 317 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 317 G C 0.721 175.642 174.900 0.035 0.000 0.977 317 G CA 0.071 45.184 45.100 0.021 0.000 0.641 317 G HN 0.592 nan 8.290 nan 0.000 0.533 318 E N -0.470 119.768 120.200 0.064 0.000 2.474 318 E HA 0.168 4.519 4.350 0.001 0.000 0.195 318 E C 0.524 177.198 176.600 0.123 0.000 1.039 318 E CA -0.014 56.434 56.400 0.080 0.000 0.881 318 E CB 0.413 30.171 29.700 0.097 0.000 0.970 318 E HN 0.590 nan 8.360 nan 0.000 0.486 319 H N -1.157 117.929 119.070 0.026 0.000 3.060 319 H HA 0.492 5.048 4.556 0.001 0.000 0.330 319 H C -0.538 174.800 175.328 0.017 0.000 1.305 319 H CA 0.254 56.319 56.048 0.028 0.000 1.209 319 H CB 1.813 31.598 29.762 0.038 0.000 1.913 319 H HN 0.163 nan 8.280 nan 0.000 0.534 320 G N 0.407 109.365 108.800 0.264 0.000 2.335 320 G HA2 0.417 4.378 3.960 0.001 0.000 0.291 320 G HA3 0.417 4.378 3.960 0.001 0.000 0.291 320 G C -1.625 173.363 174.900 0.148 0.000 1.261 320 G CA 0.210 45.447 45.100 0.227 0.000 0.871 320 G HN 0.670 nan 8.290 nan 0.000 0.491 321 S N -2.278 113.481 115.700 0.098 0.000 2.578 321 S HA 0.539 5.010 4.470 0.001 0.000 0.285 321 S C 0.984 175.626 174.600 0.071 0.000 1.126 321 S CA 0.655 58.911 58.200 0.093 0.000 0.878 321 S CB 1.175 64.456 63.200 0.134 0.000 1.091 321 S HN 0.958 nan 8.310 nan 0.000 0.450 322 T N 2.947 117.545 114.554 0.074 0.000 2.652 322 T HA -0.088 4.262 4.350 0.001 0.000 0.267 322 T C 1.031 175.706 174.700 -0.042 0.000 1.039 322 T CA 1.895 63.998 62.100 0.004 0.000 1.153 322 T CB -0.465 68.421 68.868 0.030 0.000 0.863 322 T HN 0.685 nan 8.240 nan 0.000 0.428 323 Y N 1.126 121.454 120.300 0.047 0.000 2.523 323 Y HA 0.343 4.893 4.550 0.001 0.000 0.279 323 Y C 1.841 177.790 175.900 0.082 0.000 1.139 323 Y CA -0.734 57.413 58.100 0.079 0.000 1.296 323 Y CB -0.323 38.200 38.460 0.105 0.000 1.045 323 Y HN 0.178 nan 8.280 nan 0.000 0.538 324 G N 0.153 109.066 108.800 0.189 0.000 2.248 324 G HA2 0.312 4.272 3.960 0.001 0.000 0.260 324 G HA3 0.312 4.272 3.960 0.001 0.000 0.260 324 G C 1.078 176.028 174.900 0.082 0.000 1.214 324 G CA 0.478 45.658 45.100 0.134 0.000 0.979 324 G HN 0.636 nan 8.290 nan 0.000 0.454 325 G N 1.877 110.716 108.800 0.065 0.000 2.143 325 G HA2 -0.287 3.673 3.960 0.001 0.000 0.249 325 G HA3 -0.287 3.673 3.960 0.001 0.000 0.249 325 G C 0.427 175.325 174.900 -0.003 0.000 0.981 325 G CA 0.275 45.392 45.100 0.029 0.000 0.665 325 G HN 1.448 nan 8.290 nan 0.000 0.528 326 N N 0.334 119.035 118.700 0.002 0.000 2.453 326 N HA 0.455 5.196 4.740 0.001 0.000 0.253 326 N C -0.550 174.909 175.510 -0.085 0.000 1.252 326 N CA -0.821 52.219 53.050 -0.016 0.000 0.917 326 N CB 1.019 39.537 38.487 0.052 0.000 1.117 326 N HN 0.107 nan 8.380 nan 0.000 0.442 327 P HA -0.167 nan 4.420 nan 0.000 0.218 327 P C 1.331 178.548 177.300 -0.138 0.000 1.149 327 P CA 0.621 63.679 63.100 -0.069 0.000 0.817 327 P CB 0.136 31.824 31.700 -0.019 0.000 0.785 328 L N 0.691 121.811 121.223 -0.172 0.000 2.005 328 L HA 0.044 4.385 4.340 0.001 0.000 0.207 328 L C 2.623 179.194 176.870 -0.499 0.000 1.072 328 L CA 2.439 57.129 54.840 -0.249 0.000 0.744 328 L CB -1.802 40.160 42.059 -0.162 0.000 0.895 328 L HN -0.028 nan 8.230 nan 0.000 0.433 329 G N -1.383 106.891 108.800 -0.876 0.000 2.450 329 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 329 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 329 G C 1.604 176.201 174.900 -0.505 0.000 1.130 329 G CA 1.115 45.639 45.100 -0.961 0.000 0.760 329 G HN 0.548 nan 8.290 nan 0.000 0.557 330 C N -0.064 118.976 119.300 -0.434 0.000 2.446 330 C HA 0.088 4.548 4.460 0.001 0.000 0.277 330 C C 2.949 177.792 174.990 -0.246 0.000 1.275 330 C CA 0.424 59.166 59.018 -0.461 0.000 1.727 330 C CB -0.602 26.970 27.740 -0.281 0.000 2.010 330 C HN 0.347 nan 8.230 nan 0.000 0.486 331 R N 1.036 121.434 120.500 -0.170 0.000 2.081 331 R HA -0.101 4.239 4.340 0.001 0.000 0.235 331 R C 2.293 178.547 176.300 -0.077 0.000 1.131 331 R CA 1.733 57.777 56.100 -0.094 0.000 0.960 331 R CB -1.369 28.887 30.300 -0.074 0.000 0.856 331 R HN 0.618 nan 8.270 nan 0.000 0.436 332 V N -1.141 118.710 119.914 -0.105 0.000 2.548 332 V HA 0.042 4.162 4.120 0.001 0.000 0.249 332 V C 2.167 178.254 176.094 -0.011 0.000 1.055 332 V CA 1.632 63.907 62.300 -0.042 0.000 1.065 332 V CB -0.582 31.229 31.823 -0.020 0.000 0.681 332 V HN 0.165 nan 8.190 nan 0.000 0.462 333 A N 0.854 123.641 122.820 -0.054 0.000 1.873 333 A HA -0.012 4.308 4.320 0.001 0.000 0.215 333 A C 2.174 179.864 177.584 0.178 0.000 1.186 333 A CA 2.011 54.075 52.037 0.045 0.000 0.616 333 A CB -0.669 18.267 19.000 -0.107 0.000 0.823 333 A HN 0.576 nan 8.150 nan 0.000 0.442 334 I N -0.086 120.566 120.570 0.136 0.000 2.163 334 I HA -0.318 3.852 4.170 0.001 0.000 0.243 334 I C 2.974 179.086 176.117 -0.007 0.000 1.085 334 I CA 1.225 62.555 61.300 0.049 0.000 1.347 334 I CB -0.323 37.619 38.000 -0.098 0.000 1.044 334 I HN 0.360 nan 8.210 nan 0.000 0.408 335 A N 0.560 123.380 122.820 -0.001 0.000 1.933 335 A HA -0.139 4.181 4.320 0.001 0.000 0.218 335 A C 2.520 180.123 177.584 0.031 0.000 1.175 335 A CA 1.786 53.827 52.037 0.006 0.000 0.628 335 A CB -0.817 18.191 19.000 0.013 0.000 0.814 335 A HN 0.442 nan 8.150 nan 0.000 0.444 336 A N -0.409 122.448 122.820 0.061 0.000 1.930 336 A HA 0.015 4.336 4.320 0.001 0.000 0.217 336 A C 2.136 179.802 177.584 0.137 0.000 1.175 336 A CA 1.423 53.500 52.037 0.066 0.000 0.627 336 A CB -0.498 18.557 19.000 0.092 0.000 0.815 336 A HN 0.471 nan 8.150 nan 0.000 0.443 337 L N -1.006 120.363 121.223 0.244 0.000 2.109 337 L HA -0.121 4.219 4.340 0.001 0.000 0.207 337 L C 2.494 179.586 176.870 0.371 0.000 1.086 337 L CA 1.210 56.284 54.840 0.390 0.000 0.760 337 L CB -0.491 41.887 42.059 0.532 0.000 0.910 337 L HN 0.430 nan 8.230 nan 0.000 0.437 338 E N -0.308 120.041 120.200 0.248 0.000 2.153 338 E HA -0.178 4.172 4.350 0.001 0.000 0.194 338 E C 2.277 178.943 176.600 0.110 0.000 0.988 338 E CA 1.051 57.560 56.400 0.181 0.000 0.811 338 E CB 0.024 29.760 29.700 0.061 0.000 0.746 338 E HN 0.257 nan 8.360 nan 0.000 0.466 339 V N 1.336 121.268 119.914 0.030 0.000 2.307 339 V HA -0.253 3.868 4.120 0.001 0.000 0.245 339 V C 2.273 178.344 176.094 -0.039 0.000 1.045 339 V CA 1.416 63.668 62.300 -0.080 0.000 1.024 339 V CB -0.377 31.236 31.823 -0.349 0.000 0.651 339 V HN 0.265 nan 8.190 nan 0.000 0.449 340 L N -0.190 121.032 121.223 -0.001 0.000 2.042 340 L HA -0.246 4.094 4.340 0.001 0.000 0.210 340 L C 2.540 179.342 176.870 -0.113 0.000 1.076 340 L CA 2.182 56.970 54.840 -0.087 0.000 0.749 340 L CB -0.491 41.509 42.059 -0.098 0.000 0.893 340 L HN 0.425 nan 8.230 nan 0.000 0.432 341 E N 0.273 120.530 120.200 0.096 0.000 2.028 341 E HA -0.205 4.146 4.350 0.001 0.000 0.190 341 E C 2.069 178.710 176.600 0.069 0.000 0.984 341 E CA 1.036 57.528 56.400 0.153 0.000 0.800 341 E CB 0.066 29.971 29.700 0.341 0.000 0.758 341 E HN 0.379 nan 8.360 nan 0.000 0.448 342 E N 0.295 120.540 120.200 0.075 0.000 2.058 342 E HA -0.207 4.144 4.350 0.001 0.000 0.194 342 E C 1.587 178.206 176.600 0.031 0.000 0.997 342 E CA 1.484 57.917 56.400 0.055 0.000 0.801 342 E CB 0.007 29.744 29.700 0.062 0.000 0.746 342 E HN 0.356 nan 8.360 nan 0.000 0.450 343 E N 0.348 120.557 120.200 0.015 0.000 2.465 343 E HA 0.031 4.382 4.350 0.001 0.000 0.191 343 E C -0.339 176.245 176.600 -0.026 0.000 1.053 343 E CA -0.193 56.213 56.400 0.009 0.000 0.869 343 E CB 0.140 29.858 29.700 0.029 0.000 0.977 343 E HN 0.176 nan 8.360 nan 0.000 0.483 344 N N 1.035 119.704 118.700 -0.053 0.000 2.714 344 N HA -0.211 4.529 4.740 0.001 0.000 0.252 344 N C 0.529 175.970 175.510 -0.115 0.000 1.014 344 N CA 0.494 53.490 53.050 -0.089 0.000 0.735 344 N CB -1.271 37.184 38.487 -0.053 0.000 0.924 344 N HN 0.341 nan 8.380 nan 0.000 0.540 345 L N -0.902 120.232 121.223 -0.148 0.000 2.291 345 L HA -0.052 4.289 4.340 0.001 0.000 0.214 345 L C 2.427 179.198 176.870 -0.164 0.000 1.120 345 L CA 1.228 55.987 54.840 -0.135 0.000 0.799 345 L CB -0.233 41.750 42.059 -0.128 0.000 0.925 345 L HN 0.380 nan 8.230 nan 0.000 0.446 346 A N 0.193 122.861 122.820 -0.253 0.000 1.898 346 A HA -0.204 4.117 4.320 0.001 0.000 0.216 346 A C 2.222 179.720 177.584 -0.142 0.000 1.181 346 A CA 1.456 53.347 52.037 -0.243 0.000 0.620 346 A CB -0.338 18.421 19.000 -0.401 0.000 0.819 346 A HN 0.389 nan 8.150 nan 0.000 0.442 347 E N -0.645 119.477 120.200 -0.130 0.000 2.077 347 E HA -0.224 4.126 4.350 0.001 0.000 0.193 347 E C 2.001 178.572 176.600 -0.049 0.000 0.989 347 E CA 1.271 57.625 56.400 -0.075 0.000 0.800 347 E CB -0.186 29.476 29.700 -0.065 0.000 0.746 347 E HN 0.645 nan 8.360 nan 0.000 0.452 348 N N 0.500 119.167 118.700 -0.055 0.000 2.120 348 N HA -0.135 4.606 4.740 0.001 0.000 0.188 348 N C 1.603 177.092 175.510 -0.033 0.000 1.024 348 N CA 1.481 54.508 53.050 -0.038 0.000 0.852 348 N CB -0.123 38.340 38.487 -0.040 0.000 1.003 348 N HN 0.128 nan 8.380 nan 0.000 0.424 349 A N -0.099 122.695 122.820 -0.043 0.000 1.933 349 A HA -0.163 4.158 4.320 0.001 0.000 0.218 349 A C 2.012 179.598 177.584 0.004 0.000 1.175 349 A CA 1.906 53.926 52.037 -0.028 0.000 0.628 349 A CB -0.789 18.190 19.000 -0.035 0.000 0.814 349 A HN 0.437 nan 8.150 nan 0.000 0.444 350 D N -0.488 119.921 120.400 0.015 0.000 2.091 350 D HA -0.097 4.544 4.640 0.001 0.000 0.199 350 D C 1.982 178.303 176.300 0.035 0.000 0.980 350 D CA 1.429 55.461 54.000 0.053 0.000 0.831 350 D CB -0.141 40.697 40.800 0.062 0.000 0.987 350 D HN 0.439 nan 8.370 nan 0.000 0.460 351 K N -0.192 120.217 120.400 0.015 0.000 2.026 351 K HA -0.052 4.269 4.320 0.001 0.000 0.208 351 K C 2.347 178.952 176.600 0.009 0.000 1.048 351 K CA 0.809 57.103 56.287 0.012 0.000 0.929 351 K CB -0.154 32.348 32.500 0.003 0.000 0.713 351 K HN 0.209 nan 8.250 nan 0.000 0.439 352 L N 0.107 121.330 121.223 0.000 0.000 2.156 352 L HA -0.075 4.265 4.340 0.001 0.000 0.208 352 L C 2.538 179.409 176.870 0.002 0.000 1.095 352 L CA 1.060 55.898 54.840 -0.004 0.000 0.770 352 L CB -0.816 41.232 42.059 -0.017 0.000 0.914 352 L HN 0.368 nan 8.230 nan 0.000 0.439 353 G N 0.563 109.368 108.800 0.008 0.000 2.440 353 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 353 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 353 G C 1.549 176.463 174.900 0.023 0.000 1.154 353 G CA 0.382 45.494 45.100 0.019 0.000 0.767 353 G HN 0.126 nan 8.290 nan 0.000 0.552 354 I N 1.031 121.614 120.570 0.022 0.000 2.163 354 I HA -0.150 4.020 4.170 0.001 0.000 0.243 354 I C 2.833 178.959 176.117 0.016 0.000 1.085 354 I CA 1.166 62.478 61.300 0.020 0.000 1.347 354 I CB -0.784 37.229 38.000 0.021 0.000 1.044 354 I HN 0.192 nan 8.210 nan 0.000 0.408 355 I N -0.014 120.563 120.570 0.011 0.000 2.226 355 I HA -0.317 3.854 4.170 0.001 0.000 0.245 355 I C 2.619 178.737 176.117 0.003 0.000 1.100 355 I CA 1.002 62.305 61.300 0.004 0.000 1.374 355 I CB -0.268 37.732 38.000 -0.001 0.000 1.057 355 I HN 0.208 nan 8.210 nan 0.000 0.413 356 L N 0.625 121.853 121.223 0.009 0.000 1.994 356 L HA -0.244 4.097 4.340 0.001 0.000 0.208 356 L C 2.880 179.764 176.870 0.023 0.000 1.071 356 L CA 1.746 56.593 54.840 0.013 0.000 0.745 356 L CB -0.319 41.763 42.059 0.039 0.000 0.892 356 L HN 0.220 nan 8.230 nan 0.000 0.431 357 R N -0.494 120.027 120.500 0.036 0.000 2.075 357 R HA -0.143 4.197 4.340 0.001 0.000 0.232 357 R C 1.959 178.277 176.300 0.031 0.000 1.126 357 R CA 1.456 57.582 56.100 0.044 0.000 0.963 357 R CB -0.343 29.981 30.300 0.041 0.000 0.858 357 R HN 0.463 nan 8.270 nan 0.000 0.435 358 N N 0.657 119.369 118.700 0.020 0.000 2.166 358 N HA -0.144 4.597 4.740 0.001 0.000 0.186 358 N C 1.552 177.068 175.510 0.010 0.000 1.019 358 N CA 1.109 54.168 53.050 0.015 0.000 0.856 358 N CB -0.088 38.406 38.487 0.011 0.000 0.993 358 N HN 0.216 nan 8.380 nan 0.000 0.426 359 E N 0.655 120.856 120.200 0.002 0.000 2.107 359 E HA 0.003 4.353 4.350 0.001 0.000 0.191 359 E C 2.214 178.812 176.600 -0.003 0.000 0.982 359 E CA 0.251 56.646 56.400 -0.009 0.000 0.809 359 E CB -0.210 29.472 29.700 -0.029 0.000 0.756 359 E HN 0.380 nan 8.360 nan 0.000 0.459 360 L N 0.130 121.358 121.223 0.009 0.000 2.141 360 L HA -0.076 4.264 4.340 0.001 0.000 0.209 360 L C 2.533 179.432 176.870 0.048 0.000 1.094 360 L CA 0.825 55.685 54.840 0.034 0.000 0.763 360 L CB -0.308 41.795 42.059 0.074 0.000 0.908 360 L HN 0.109 nan 8.230 nan 0.000 0.437 361 M N -0.781 118.843 119.600 0.040 0.000 2.476 361 M HA -0.153 4.327 4.480 0.001 0.000 0.262 361 M C 1.890 178.209 176.300 0.031 0.000 1.079 361 M CA 1.304 56.627 55.300 0.039 0.000 1.104 361 M CB -0.133 32.486 32.600 0.032 0.000 1.409 361 M HN 0.104 nan 8.290 nan 0.000 0.467 362 K N 0.432 120.846 120.400 0.024 0.000 2.288 362 K HA 0.062 4.383 4.320 0.001 0.000 0.201 362 K C 0.403 177.017 176.600 0.024 0.000 1.048 362 K CA 0.359 56.657 56.287 0.018 0.000 0.956 362 K CB -0.132 32.373 32.500 0.008 0.000 0.746 362 K HN 0.299 nan 8.250 nan 0.000 0.461 363 L N 2.309 123.553 121.223 0.035 0.000 2.483 363 L HA 0.058 4.398 4.340 0.001 0.000 0.275 363 L C -2.076 174.823 176.870 0.049 0.000 1.220 363 L CA -1.936 52.932 54.840 0.047 0.000 0.833 363 L CB -0.223 41.879 42.059 0.073 0.000 1.102 363 L HN -0.114 nan 8.230 nan 0.000 0.490 364 P HA 0.052 nan 4.420 nan 0.000 0.265 364 P C 0.123 177.454 177.300 0.051 0.000 1.193 364 P CA 0.035 63.158 63.100 0.038 0.000 0.765 364 P CB 0.766 32.482 31.700 0.026 0.000 0.823 365 S N 1.713 117.438 115.700 0.042 0.000 2.382 365 S HA -0.161 4.309 4.470 0.001 0.000 0.228 365 S C 1.250 175.883 174.600 0.055 0.000 1.027 365 S CA 1.719 59.947 58.200 0.046 0.000 0.991 365 S CB -0.705 62.515 63.200 0.034 0.000 0.823 365 S HN 0.691 nan 8.310 nan 0.000 0.469 366 D N 0.937 121.364 120.400 0.044 0.000 2.371 366 D HA -0.011 4.630 4.640 0.001 0.000 0.221 366 D C 1.336 177.678 176.300 0.070 0.000 0.986 366 D CA 0.365 54.393 54.000 0.046 0.000 0.899 366 D CB -0.196 40.616 40.800 0.021 0.000 0.902 366 D HN 0.355 nan 8.370 nan 0.000 0.530 367 V N -0.445 119.525 119.914 0.092 0.000 2.854 367 V HA 0.112 4.232 4.120 0.001 0.000 0.236 367 V C 0.848 177.105 176.094 0.270 0.000 1.157 367 V CA 0.085 62.486 62.300 0.167 0.000 1.187 367 V CB 0.663 32.547 31.823 0.102 0.000 0.949 367 V HN -0.001 nan 8.190 nan 0.000 0.488 368 V N 1.625 121.648 119.914 0.181 0.000 2.328 368 V HA 0.231 4.351 4.120 0.001 0.000 0.278 368 V C 1.295 177.450 176.094 0.102 0.000 1.021 368 V CA 0.286 62.677 62.300 0.152 0.000 0.838 368 V CB 0.894 32.801 31.823 0.141 0.000 0.999 368 V HN 0.478 nan 8.190 nan 0.000 0.447 369 T N 3.041 117.646 114.554 0.085 0.000 2.770 369 T HA 0.185 4.535 4.350 0.001 0.000 0.263 369 T C 0.646 175.374 174.700 0.047 0.000 1.039 369 T CA 1.276 63.411 62.100 0.058 0.000 1.142 369 T CB 0.172 69.066 68.868 0.042 0.000 0.868 369 T HN 0.835 nan 8.240 nan 0.000 0.435 370 A N 0.180 123.028 122.820 0.046 0.000 2.606 370 A HA 0.689 5.009 4.320 0.001 0.000 0.293 370 A C -1.578 176.037 177.584 0.052 0.000 1.082 370 A CA -0.689 51.372 52.037 0.041 0.000 0.685 370 A CB 1.645 20.662 19.000 0.027 0.000 1.284 370 A HN 0.091 nan 8.150 nan 0.000 0.408 371 V N 1.815 121.761 119.914 0.052 0.000 2.656 371 V HA 0.854 4.974 4.120 0.001 0.000 0.307 371 V C -0.215 175.909 176.094 0.050 0.000 1.051 371 V CA -0.575 61.765 62.300 0.065 0.000 0.893 371 V CB 1.709 33.575 31.823 0.072 0.000 0.999 371 V HN 1.195 nan 8.190 nan 0.000 0.426 372 R N 2.676 123.208 120.500 0.054 0.000 2.692 372 R HA 0.908 5.249 4.340 0.001 0.000 0.269 372 R C -0.350 175.975 176.300 0.042 0.000 1.030 372 R CA -0.375 55.748 56.100 0.038 0.000 0.882 372 R CB 2.171 32.489 30.300 0.029 0.000 1.250 372 R HN 1.345 nan 8.270 nan 0.000 0.465 373 G N 0.904 109.719 108.800 0.026 0.000 2.368 373 G HA2 0.176 4.137 3.960 0.001 0.000 0.302 373 G HA3 0.176 4.137 3.960 0.001 0.000 0.302 373 G C -1.918 172.976 174.900 -0.011 0.000 1.329 373 G CA -1.055 44.058 45.100 0.021 0.000 0.935 373 G HN 0.481 nan 8.290 nan 0.000 0.590 374 K N -0.108 120.282 120.400 -0.017 0.000 2.422 374 K HA 0.625 4.946 4.320 0.001 0.000 0.251 374 K C 0.837 177.445 176.600 0.012 0.000 0.933 374 K CA -0.049 56.203 56.287 -0.059 0.000 0.798 374 K CB 2.146 34.544 32.500 -0.169 0.000 1.238 374 K HN 1.964 nan 8.250 nan 0.000 0.428 375 G N 1.589 110.411 108.800 0.037 0.000 2.651 375 G HA2 -0.321 3.640 3.960 0.001 0.000 0.315 375 G HA3 -0.321 3.640 3.960 0.001 0.000 0.315 375 G C 0.135 175.054 174.900 0.032 0.000 1.258 375 G CA 0.083 45.218 45.100 0.059 0.000 1.002 375 G HN 0.432 nan 8.290 nan 0.000 0.551 376 L N 0.035 121.269 121.223 0.018 0.000 2.741 376 L HA 0.521 4.861 4.340 0.001 0.000 0.237 376 L C 0.651 177.526 176.870 0.009 0.000 1.178 376 L CA 0.062 54.900 54.840 -0.005 0.000 0.973 376 L CB 0.203 42.232 42.059 -0.051 0.000 1.255 376 L HN 0.474 nan 8.230 nan 0.000 0.498 377 L N 1.001 122.242 121.223 0.031 0.000 2.287 377 L HA 0.470 4.810 4.340 0.001 0.000 0.280 377 L C -0.400 176.503 176.870 0.054 0.000 1.055 377 L CA 0.304 55.168 54.840 0.040 0.000 0.863 377 L CB -0.126 41.957 42.059 0.041 0.000 1.245 377 L HN 0.127 nan 8.230 nan 0.000 0.432 378 N N 3.621 122.371 118.700 0.083 0.000 2.509 378 N HA 0.911 5.651 4.740 0.001 0.000 0.280 378 N C -1.400 174.168 175.510 0.095 0.000 1.306 378 N CA -0.574 52.540 53.050 0.107 0.000 0.782 378 N CB 2.238 40.823 38.487 0.164 0.000 1.493 378 N HN 0.536 nan 8.380 nan 0.000 0.498 379 A N 0.358 123.226 122.820 0.080 0.000 2.604 379 A HA 0.642 4.962 4.320 0.001 0.000 0.295 379 A C -1.142 176.459 177.584 0.029 0.000 1.067 379 A CA -0.718 51.314 52.037 -0.009 0.000 0.683 379 A CB 0.945 19.922 19.000 -0.038 0.000 1.281 379 A HN 0.626 nan 8.150 nan 0.000 0.407 380 I N -0.916 119.634 120.570 -0.033 0.000 2.648 380 I HA 0.886 5.057 4.170 0.001 0.000 0.304 380 I C -0.924 175.180 176.117 -0.022 0.000 1.009 380 I CA -1.190 60.129 61.300 0.031 0.000 1.114 380 I CB 2.035 40.114 38.000 0.132 0.000 1.293 380 I HN 0.252 nan 8.210 nan 0.000 0.449 381 V N 5.538 125.456 119.914 0.007 0.000 2.417 381 V HA 0.481 4.601 4.120 0.001 0.000 0.291 381 V C 0.131 176.228 176.094 0.004 0.000 1.024 381 V CA -0.542 61.750 62.300 -0.013 0.000 0.861 381 V CB 1.397 33.217 31.823 -0.004 0.000 0.985 381 V HN 0.714 nan 8.190 nan 0.000 0.436 382 I N 1.090 121.633 120.570 -0.045 0.000 2.607 382 I HA 0.600 4.770 4.170 0.001 0.000 0.305 382 I C 0.152 176.266 176.117 -0.005 0.000 0.995 382 I CA -0.897 60.385 61.300 -0.029 0.000 1.148 382 I CB 1.286 39.133 38.000 -0.255 0.000 1.323 382 I HN 0.506 nan 8.210 nan 0.000 0.461 383 K N 4.477 124.977 120.400 0.167 0.000 2.121 383 K HA 0.073 4.394 4.320 0.001 0.000 0.235 383 K C 0.154 176.881 176.600 0.212 0.000 1.200 383 K CA -0.097 56.301 56.287 0.185 0.000 1.115 383 K CB -0.002 32.631 32.500 0.221 0.000 1.474 383 K HN 0.741 nan 8.250 nan 0.000 0.295 384 E N 2.512 122.715 120.200 0.005 0.000 2.452 384 E HA -0.054 4.297 4.350 0.001 0.000 0.261 384 E C -0.206 176.443 176.600 0.081 0.000 0.987 384 E CA 0.147 56.516 56.400 -0.052 0.000 0.926 384 E CB 0.628 30.257 29.700 -0.118 0.000 0.934 384 E HN 0.633 nan 8.360 nan 0.000 0.452 385 T N 1.497 116.135 114.554 0.140 0.000 2.768 385 T HA 0.337 4.687 4.350 0.001 0.000 0.268 385 T C 0.718 175.458 174.700 0.067 0.000 0.969 385 T CA -0.650 61.521 62.100 0.118 0.000 1.008 385 T CB 0.821 69.787 68.868 0.164 0.000 1.371 385 T HN 0.397 nan 8.240 nan 0.000 0.587 386 K N 0.787 121.222 120.400 0.058 0.000 2.103 386 K HA 0.046 4.367 4.320 0.001 0.000 0.204 386 K C 1.599 178.226 176.600 0.045 0.000 1.052 386 K CA 1.402 57.710 56.287 0.034 0.000 0.945 386 K CB -0.129 32.387 32.500 0.026 0.000 0.722 386 K HN 0.753 nan 8.250 nan 0.000 0.443 387 D N -1.672 118.776 120.400 0.080 0.000 2.369 387 D HA -0.028 4.613 4.640 0.001 0.000 0.211 387 D C -0.576 175.821 176.300 0.163 0.000 1.077 387 D CA -0.242 53.817 54.000 0.097 0.000 0.842 387 D CB -0.012 40.840 40.800 0.088 0.000 0.947 387 D HN 0.120 nan 8.370 nan 0.000 0.509 388 W N 2.589 123.843 121.300 -0.078 0.000 2.647 388 W HA 0.415 5.075 4.660 0.000 0.000 0.328 388 W C -1.729 174.712 176.519 -0.130 0.000 1.018 388 W CA -0.894 56.355 57.345 -0.160 0.000 1.245 388 W CB 1.158 30.497 29.460 -0.201 0.000 1.356 388 W HN -0.106 nan 8.180 nan 0.000 0.443 389 D N 2.476 122.510 120.400 -0.610 0.000 2.592 389 D HA 0.579 5.220 4.640 0.001 0.000 0.263 389 D C 0.698 176.654 176.300 -0.573 0.000 1.132 389 D CA -0.290 53.388 54.000 -0.535 0.000 0.996 389 D CB 0.961 41.645 40.800 -0.193 0.000 1.442 389 D HN 0.272 nan 8.370 nan 0.000 0.486 390 A N -0.191 122.412 122.820 -0.361 0.000 1.972 390 A HA -0.131 4.189 4.320 0.001 0.000 0.219 390 A C 1.658 179.188 177.584 -0.090 0.000 1.169 390 A CA 1.142 53.033 52.037 -0.244 0.000 0.635 390 A CB -1.187 17.725 19.000 -0.147 0.000 0.810 390 A HN 0.708 nan 8.150 nan 0.000 0.446 391 W N 0.953 122.150 121.300 -0.172 0.000 2.355 391 W HA -0.169 4.491 4.660 0.001 0.000 0.309 391 W C 1.823 178.308 176.519 -0.056 0.000 1.206 391 W CA 1.995 59.285 57.345 -0.092 0.000 1.284 391 W CB -0.248 29.175 29.460 -0.062 0.000 1.145 391 W HN 0.327 nan 8.180 nan 0.000 0.502 392 K N -0.061 120.382 120.400 0.071 0.000 2.097 392 K HA -0.175 4.146 4.320 0.001 0.000 0.206 392 K C 1.786 178.449 176.600 0.105 0.000 1.049 392 K CA 1.673 57.997 56.287 0.061 0.000 0.933 392 K CB -0.525 31.998 32.500 0.039 0.000 0.717 392 K HN 0.018 nan 8.250 nan 0.000 0.442 393 V N 0.791 120.696 119.914 -0.015 0.000 2.343 393 V HA -0.304 3.816 4.120 0.001 0.000 0.247 393 V C 2.304 178.465 176.094 0.111 0.000 1.051 393 V CA 1.538 63.950 62.300 0.186 0.000 1.036 393 V CB -0.411 31.434 31.823 0.037 0.000 0.654 393 V HN 0.440 nan 8.190 nan 0.000 0.451 394 C N -0.518 118.737 119.300 -0.075 0.000 2.446 394 C HA -0.009 4.452 4.460 0.001 0.000 0.279 394 C C 2.602 177.473 174.990 -0.199 0.000 1.366 394 C CA 0.468 59.391 59.018 -0.158 0.000 1.763 394 C CB -1.062 26.495 27.740 -0.305 0.000 1.929 394 C HN 0.518 nan 8.230 nan 0.000 0.509 395 L N 0.220 121.301 121.223 -0.237 0.000 2.056 395 L HA -0.112 4.228 4.340 0.001 0.000 0.207 395 L C 2.841 179.701 176.870 -0.018 0.000 1.078 395 L CA 1.411 56.147 54.840 -0.174 0.000 0.749 395 L CB -0.580 41.394 42.059 -0.141 0.000 0.901 395 L HN 0.292 nan 8.230 nan 0.000 0.433 396 R N -0.322 120.220 120.500 0.069 0.000 2.119 396 R HA -0.125 4.215 4.340 0.001 0.000 0.222 396 R C 2.246 178.569 176.300 0.040 0.000 1.088 396 R CA 0.685 56.823 56.100 0.064 0.000 0.984 396 R CB -0.000 30.342 30.300 0.071 0.000 0.884 396 R HN 0.133 nan 8.270 nan 0.000 0.447 397 L N 1.514 122.770 121.223 0.056 0.000 1.989 397 L HA -0.207 4.133 4.340 0.001 0.000 0.211 397 L C 2.543 179.452 176.870 0.066 0.000 1.071 397 L CA 1.873 56.742 54.840 0.049 0.000 0.749 397 L CB -0.774 41.323 42.059 0.063 0.000 0.890 397 L HN 0.168 nan 8.230 nan 0.000 0.431 398 R N -0.469 120.061 120.500 0.050 0.000 2.096 398 R HA -0.209 4.131 4.340 0.001 0.000 0.240 398 R C 1.850 178.273 176.300 0.205 0.000 1.139 398 R CA 2.087 58.258 56.100 0.119 0.000 0.952 398 R CB -0.494 29.805 30.300 -0.003 0.000 0.854 398 R HN 0.389 nan 8.270 nan 0.000 0.436 399 D N 0.382 120.844 120.400 0.104 0.000 2.149 399 D HA -0.142 4.498 4.640 0.001 0.000 0.198 399 D C 0.979 177.303 176.300 0.040 0.000 0.990 399 D CA 1.417 55.462 54.000 0.075 0.000 0.839 399 D CB -0.394 40.428 40.800 0.037 0.000 0.948 399 D HN 0.493 nan 8.370 nan 0.000 0.460 400 N N -0.795 117.926 118.700 0.034 0.000 2.322 400 N HA 0.234 4.975 4.740 0.001 0.000 0.194 400 N C 0.697 176.224 175.510 0.028 0.000 1.126 400 N CA 0.347 53.401 53.050 0.008 0.000 0.845 400 N CB 0.962 39.442 38.487 -0.012 0.000 0.976 400 N HN 0.132 nan 8.380 nan 0.000 0.475 401 G N 1.041 109.882 108.800 0.068 0.000 2.141 401 G HA2 -0.213 3.747 3.960 0.001 0.000 0.195 401 G HA3 -0.213 3.747 3.960 0.001 0.000 0.195 401 G C -0.501 174.554 174.900 0.259 0.000 1.012 401 G CA -0.430 44.707 45.100 0.062 0.000 0.696 401 G HN 0.265 nan 8.290 nan 0.000 0.508 402 L N 0.203 121.584 121.223 0.263 0.000 2.464 402 L HA 0.773 5.113 4.340 0.001 0.000 0.266 402 L C -0.476 176.502 176.870 0.180 0.000 0.965 402 L CA -1.086 53.889 54.840 0.225 0.000 0.833 402 L CB 1.492 43.538 42.059 -0.023 0.000 1.296 402 L HN 0.067 nan 8.230 nan 0.000 0.405 403 L N 5.272 126.611 121.223 0.194 0.000 2.265 403 L HA 0.841 5.181 4.340 0.001 0.000 0.289 403 L C -0.185 176.769 176.870 0.140 0.000 1.033 403 L CA -0.296 54.590 54.840 0.077 0.000 0.814 403 L CB 1.428 43.473 42.059 -0.023 0.000 1.203 403 L HN 0.743 nan 8.230 nan 0.000 0.423 404 A N 3.536 126.398 122.820 0.070 0.000 2.515 404 A HA 0.818 5.138 4.320 0.001 0.000 0.296 404 A C -1.253 176.293 177.584 -0.063 0.000 1.094 404 A CA -0.722 51.358 52.037 0.072 0.000 0.718 404 A CB 2.176 21.264 19.000 0.145 0.000 1.307 404 A HN 0.504 nan 8.150 nan 0.000 0.408 405 K N 1.392 121.748 120.400 -0.073 0.000 2.270 405 K HA 0.696 5.016 4.320 0.001 0.000 0.255 405 K C -2.885 173.659 176.600 -0.093 0.000 0.936 405 K CA -2.158 54.075 56.287 -0.089 0.000 0.809 405 K CB 1.691 34.158 32.500 -0.055 0.000 1.131 405 K HN 0.442 nan 8.250 nan 0.000 0.427 406 P HA 0.128 nan 4.420 nan 0.000 0.279 406 P C -0.301 176.982 177.300 -0.029 0.000 1.239 406 P CA -0.321 62.757 63.100 -0.037 0.000 0.789 406 P CB 1.529 33.257 31.700 0.047 0.000 0.933 407 T N 0.641 115.156 114.554 -0.064 0.000 3.086 407 T HA 0.126 4.476 4.350 0.001 0.000 0.250 407 T C -0.185 174.405 174.700 -0.184 0.000 1.074 407 T CA 0.675 62.709 62.100 -0.110 0.000 0.988 407 T CB -0.456 68.363 68.868 -0.082 0.000 0.988 407 T HN 0.539 nan 8.240 nan 0.000 0.530 408 H N -3.319 115.725 119.070 -0.043 0.000 2.969 408 H HA 0.368 4.925 4.556 0.001 0.000 0.304 408 H C 1.093 176.387 175.328 -0.056 0.000 1.400 408 H CA -0.462 55.558 56.048 -0.047 0.000 1.182 408 H CB 0.674 30.404 29.762 -0.053 0.000 1.865 408 H HN -0.052 nan 8.280 nan 0.000 0.512 409 G N 0.139 109.018 108.800 0.132 0.000 2.549 409 G HA2 -0.255 3.705 3.960 0.001 0.000 0.222 409 G HA3 -0.255 3.705 3.960 0.001 0.000 0.222 409 G C 0.557 175.416 174.900 -0.068 0.000 1.100 409 G CA 1.620 46.726 45.100 0.010 0.000 0.739 409 G HN 0.752 nan 8.290 nan 0.000 0.577 410 D N -1.292 119.078 120.400 -0.051 0.000 2.582 410 D HA 0.171 4.811 4.640 0.001 0.000 0.246 410 D C 0.205 176.452 176.300 -0.089 0.000 1.334 410 D CA -0.433 53.501 54.000 -0.111 0.000 0.805 410 D CB -0.296 40.448 40.800 -0.095 0.000 1.087 410 D HN 0.283 nan 8.370 nan 0.000 0.499 411 I N 0.931 121.469 120.570 -0.053 0.000 2.447 411 I HA 0.398 4.569 4.170 0.001 0.000 0.287 411 I C -0.787 175.258 176.117 -0.119 0.000 1.023 411 I CA -0.904 60.357 61.300 -0.065 0.000 1.083 411 I CB 2.224 40.220 38.000 -0.006 0.000 1.245 411 I HN -0.232 nan 8.210 nan 0.000 0.434 412 I N 5.917 126.361 120.570 -0.211 0.000 2.406 412 I HA 0.425 4.595 4.170 0.001 0.000 0.290 412 I C 0.024 175.840 176.117 -0.501 0.000 0.999 412 I CA -0.477 60.604 61.300 -0.365 0.000 1.124 412 I CB 1.690 39.400 38.000 -0.483 0.000 1.289 412 I HN 0.514 nan 8.210 nan 0.000 0.441 413 R N 5.657 125.916 120.500 -0.402 0.000 2.312 413 R HA 0.521 4.862 4.340 0.001 0.000 0.311 413 R C -1.704 174.414 176.300 -0.305 0.000 1.004 413 R CA -0.307 55.622 56.100 -0.284 0.000 0.902 413 R CB 0.707 30.936 30.300 -0.119 0.000 1.073 413 R HN 0.349 nan 8.270 nan 0.000 0.457 414 F N 3.234 123.245 119.950 0.102 0.000 2.366 414 F HA 0.491 5.019 4.527 0.001 0.000 0.366 414 F C -0.181 175.677 175.800 0.097 0.000 1.096 414 F CA -0.871 57.253 58.000 0.206 0.000 1.060 414 F CB 2.115 41.276 39.000 0.270 0.000 1.282 414 F HN 0.640 nan 8.300 nan 0.000 0.450 415 A N 5.605 128.537 122.820 0.187 0.000 2.855 415 A HA 0.633 4.954 4.320 0.001 0.000 0.313 415 A C -2.973 174.503 177.584 -0.180 0.000 1.173 415 A CA -1.375 50.653 52.037 -0.014 0.000 0.753 415 A CB 0.629 19.635 19.000 0.009 0.000 1.200 415 A HN 0.251 nan 8.150 nan 0.000 0.442 416 P HA 0.465 nan 4.420 nan 0.000 0.278 416 P C -2.905 174.218 177.300 -0.296 0.000 1.258 416 P CA -1.813 60.939 63.100 -0.580 0.000 0.811 416 P CB 0.327 31.289 31.700 -1.230 0.000 1.063 417 P HA 0.073 nan 4.420 nan 0.000 0.267 417 P C 0.919 178.145 177.300 -0.122 0.000 1.201 417 P CA 0.333 63.352 63.100 -0.133 0.000 0.775 417 P CB 0.199 31.841 31.700 -0.098 0.000 0.854 418 L N 1.917 123.087 121.223 -0.088 0.000 2.478 418 L HA -0.056 4.284 4.340 0.001 0.000 0.223 418 L C 1.882 178.720 176.870 -0.054 0.000 1.140 418 L CA 0.540 55.334 54.840 -0.076 0.000 0.842 418 L CB -0.702 41.312 42.059 -0.075 0.000 0.953 418 L HN 0.270 nan 8.230 nan 0.000 0.452 419 V N -2.521 117.373 119.914 -0.034 0.000 3.380 419 V HA 0.014 4.134 4.120 0.001 0.000 0.268 419 V C 1.293 177.379 176.094 -0.013 0.000 1.168 419 V CA -0.053 62.246 62.300 -0.002 0.000 1.156 419 V CB -0.667 31.183 31.823 0.045 0.000 0.785 419 V HN 0.248 nan 8.190 nan 0.000 0.487 420 I N 1.684 122.228 120.570 -0.044 0.000 2.815 420 I HA 0.094 4.264 4.170 0.001 0.000 0.291 420 I C 0.748 176.857 176.117 -0.012 0.000 1.209 420 I CA 0.390 61.667 61.300 -0.039 0.000 1.431 420 I CB 0.379 38.331 38.000 -0.081 0.000 1.351 420 I HN 0.286 nan 8.210 nan 0.000 0.585 421 K N 5.379 125.788 120.400 0.015 0.000 2.132 421 K HA 0.169 4.490 4.320 0.001 0.000 0.241 421 K C 0.615 177.228 176.600 0.021 0.000 1.000 421 K CA -0.600 55.701 56.287 0.024 0.000 0.911 421 K CB 1.281 33.807 32.500 0.044 0.000 1.093 421 K HN 0.608 nan 8.250 nan 0.000 0.460 422 E N 1.232 121.443 120.200 0.017 0.000 2.072 422 E HA -0.229 4.121 4.350 0.001 0.000 0.191 422 E C 1.078 177.687 176.600 0.015 0.000 0.985 422 E CA 1.897 58.303 56.400 0.010 0.000 0.801 422 E CB 0.140 29.845 29.700 0.008 0.000 0.750 422 E HN 0.637 nan 8.360 nan 0.000 0.452 423 D N 0.462 120.881 120.400 0.031 0.000 2.144 423 D HA -0.215 4.426 4.640 0.001 0.000 0.200 423 D C 1.536 177.870 176.300 0.058 0.000 0.978 423 D CA 1.186 55.210 54.000 0.041 0.000 0.833 423 D CB -0.604 40.229 40.800 0.054 0.000 0.961 423 D HN 0.338 nan 8.370 nan 0.000 0.470 424 E N -0.268 119.987 120.200 0.091 0.000 2.110 424 E HA -0.094 4.256 4.350 0.001 0.000 0.193 424 E C 2.121 178.713 176.600 -0.012 0.000 0.988 424 E CA 0.401 56.891 56.400 0.150 0.000 0.804 424 E CB -0.127 29.701 29.700 0.213 0.000 0.745 424 E HN 0.172 nan 8.360 nan 0.000 0.458 425 L N 1.211 122.425 121.223 -0.015 0.000 2.017 425 L HA -0.166 4.175 4.340 0.001 0.000 0.208 425 L C 2.149 178.960 176.870 -0.098 0.000 1.073 425 L CA 1.733 56.550 54.840 -0.037 0.000 0.745 425 L CB -0.106 41.947 42.059 -0.011 0.000 0.894 425 L HN -0.088 nan 8.230 nan 0.000 0.432 426 R N -0.638 119.820 120.500 -0.069 0.000 2.120 426 R HA -0.184 4.156 4.340 0.001 0.000 0.234 426 R C 2.231 178.463 176.300 -0.115 0.000 1.123 426 R CA 1.429 57.482 56.100 -0.078 0.000 0.975 426 R CB -0.347 29.930 30.300 -0.038 0.000 0.866 426 R HN 0.561 nan 8.270 nan 0.000 0.446 427 E N 0.522 120.654 120.200 -0.113 0.000 2.051 427 E HA -0.171 4.180 4.350 0.001 0.000 0.192 427 E C 1.653 178.069 176.600 -0.306 0.000 0.991 427 E CA 1.652 57.978 56.400 -0.123 0.000 0.799 427 E CB 0.125 29.837 29.700 0.020 0.000 0.748 427 E HN 0.180 nan 8.360 nan 0.000 0.449 428 S N 0.565 115.912 115.700 -0.588 0.000 2.382 428 S HA -0.140 4.330 4.470 0.001 0.000 0.228 428 S C 1.959 176.225 174.600 -0.557 0.000 1.027 428 S CA 1.065 58.781 58.200 -0.805 0.000 0.991 428 S CB -0.234 62.410 63.200 -0.925 0.000 0.823 428 S HN 0.295 nan 8.310 nan 0.000 0.469 429 I N 1.593 121.942 120.570 -0.369 0.000 2.226 429 I HA -0.148 4.022 4.170 0.001 0.000 0.245 429 I C 2.530 178.512 176.117 -0.224 0.000 1.100 429 I CA 1.049 62.177 61.300 -0.288 0.000 1.374 429 I CB -0.283 37.612 38.000 -0.175 0.000 1.057 429 I HN 0.183 nan 8.210 nan 0.000 0.413 430 E N 0.713 120.805 120.200 -0.180 0.000 2.150 430 E HA -0.154 4.196 4.350 0.001 0.000 0.193 430 E C 2.264 178.788 176.600 -0.127 0.000 0.985 430 E CA 1.191 57.517 56.400 -0.123 0.000 0.814 430 E CB -0.128 29.520 29.700 -0.086 0.000 0.752 430 E HN 0.560 nan 8.360 nan 0.000 0.466 431 I N 0.538 121.005 120.570 -0.173 0.000 2.315 431 I HA -0.214 3.957 4.170 0.001 0.000 0.248 431 I C 2.310 178.335 176.117 -0.153 0.000 1.117 431 I CA 0.688 61.900 61.300 -0.146 0.000 1.404 431 I CB -0.151 37.758 38.000 -0.152 0.000 1.071 431 I HN 0.024 nan 8.210 nan 0.000 0.419 432 I N 0.690 121.120 120.570 -0.232 0.000 2.202 432 I HA -0.263 3.908 4.170 0.001 0.000 0.242 432 I C 2.245 178.317 176.117 -0.076 0.000 1.091 432 I CA 1.155 62.340 61.300 -0.191 0.000 1.368 432 I CB -0.514 37.255 38.000 -0.385 0.000 1.058 432 I HN 0.271 nan 8.210 nan 0.000 0.410 433 N N 1.150 119.797 118.700 -0.088 0.000 2.069 433 N HA -0.243 4.497 4.740 0.001 0.000 0.191 433 N C 1.798 177.291 175.510 -0.029 0.000 1.031 433 N CA 1.373 54.399 53.050 -0.040 0.000 0.852 433 N CB -0.391 38.066 38.487 -0.050 0.000 1.018 433 N HN 0.346 nan 8.380 nan 0.000 0.423 434 K N 0.449 120.818 120.400 -0.052 0.000 2.032 434 K HA -0.107 4.213 4.320 0.001 0.000 0.209 434 K C 1.798 178.359 176.600 -0.066 0.000 1.048 434 K CA 1.732 57.985 56.287 -0.057 0.000 0.927 434 K CB -0.080 32.382 32.500 -0.063 0.000 0.712 434 K HN 0.117 nan 8.250 nan 0.000 0.441 435 T N 1.775 116.298 114.554 -0.051 0.000 2.737 435 T HA -0.082 4.268 4.350 0.001 0.000 0.265 435 T C 1.841 176.548 174.700 0.011 0.000 1.038 435 T CA 1.115 63.179 62.100 -0.059 0.000 1.144 435 T CB -0.085 68.790 68.868 0.012 0.000 0.866 435 T HN 0.114 nan 8.240 nan 0.000 0.434 436 I N 1.243 121.905 120.570 0.152 0.000 2.163 436 I HA -0.095 4.075 4.170 0.001 0.000 0.243 436 I C 2.278 178.531 176.117 0.227 0.000 1.085 436 I CA 1.518 63.011 61.300 0.321 0.000 1.347 436 I CB -0.999 37.156 38.000 0.258 0.000 1.044 436 I HN 0.272 nan 8.210 nan 0.000 0.408 437 L N 0.553 121.821 121.223 0.074 0.000 2.376 437 L HA -0.114 4.227 4.340 0.001 0.000 0.219 437 L C 2.564 179.408 176.870 -0.043 0.000 1.133 437 L CA 0.991 55.841 54.840 0.016 0.000 0.816 437 L CB -0.537 41.519 42.059 -0.005 0.000 0.933 437 L HN 0.292 nan 8.230 nan 0.000 0.449 438 S N -0.531 115.094 115.700 -0.124 0.000 2.474 438 S HA -0.044 4.427 4.470 0.001 0.000 0.235 438 S C 0.790 175.227 174.600 -0.270 0.000 0.997 438 S CA 0.117 58.182 58.200 -0.224 0.000 0.949 438 S CB -0.459 62.551 63.200 -0.316 0.000 0.766 438 S HN 0.109 nan 8.310 nan 0.000 0.517 439 F N 0.000 119.910 119.950 -0.067 0.000 2.286 439 F HA 0.000 4.528 4.527 0.001 0.000 0.279 439 F CA 0.000 57.908 58.000 -0.153 0.000 1.383 439 F CB 0.000 38.822 39.000 -0.296 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574