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 1xa6_1_A DATA FIRST_RESID 21 DATA SEQUENCE PPIWKSYLYQ LQQEAPRPKR IICPREVENR PKYYGREFHG IISREQADEL DATA SEQUENCE LGGVEGAYIL RESQRQPGCY TLALRFGNQT LNYRLFHDGK HFVGEKRFES DATA SEQUENCE IHDLVTDGLI TLYIETKAAE YISKMTTNPI YEHIGYATLL RXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXYE KTHNFKVHTF DATA SEQUENCE RGPHWCEYCA NFMWGLIAQG VRCSDCGLNV HKQCSKHVPN DCQPDLKRIK DATA SEQUENCE KVYCCDLTTL VKAHNTQRPM VVDICIREIE ARGLKSEGLY RVSGFTEHIE DATA SEQUENCE DVKMAFDRDG EKADISANVY PDINIITGAL KLYFRDLPIP VITYDTYSKF DATA SEQUENCE IDAAKISNAD ERLEAVHEVL MLLPPAHYET LRYLMIHLKK VTMNEKDNFM DATA SEQUENCE NAENLGIVFG PTLMRPPEDS TLTTLHDMRY QKLIVQILIE NEDVLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.273 177.300 -0.045 0.000 1.155 21 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 21 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 22 P HA 0.387 nan 4.420 nan 0.000 0.292 22 P C 1.397 178.611 177.300 -0.143 0.000 1.283 22 P CA -0.827 62.224 63.100 -0.082 0.000 0.835 22 P CB 1.462 33.143 31.700 -0.033 0.000 1.017 23 I N -1.926 118.460 120.570 -0.307 0.000 2.185 23 I HA -0.140 4.031 4.170 0.002 0.000 0.246 23 I C 0.314 176.179 176.117 -0.419 0.000 1.088 23 I CA 0.925 61.931 61.300 -0.489 0.000 1.347 23 I CB -0.817 36.660 38.000 -0.872 0.000 1.041 23 I HN 0.234 nan 8.210 nan 0.000 0.415 24 W N 3.848 125.073 121.300 -0.125 0.000 2.433 24 W HA 0.391 5.051 4.660 0.001 0.000 0.331 24 W C 0.248 176.711 176.519 -0.092 0.000 1.110 24 W CA -1.059 56.175 57.345 -0.186 0.000 1.450 24 W CB 0.260 29.367 29.460 -0.588 0.000 1.348 24 W HN -0.117 nan 8.180 nan 0.000 0.415 25 K N 1.312 121.914 120.400 0.336 0.000 2.355 25 K HA 0.062 4.383 4.320 0.002 0.000 0.270 25 K C 1.110 177.972 176.600 0.437 0.000 1.003 25 K CA 0.145 56.629 56.287 0.329 0.000 0.957 25 K CB 1.006 33.741 32.500 0.392 0.000 0.939 25 K HN 0.453 nan 8.250 nan 0.000 0.482 26 S N 1.238 117.112 115.700 0.291 0.000 2.578 26 S HA -0.033 4.438 4.470 0.002 0.000 0.231 26 S C 1.374 176.156 174.600 0.304 0.000 0.994 26 S CA -0.451 57.897 58.200 0.246 0.000 0.956 26 S CB -0.182 62.844 63.200 -0.290 0.000 0.870 26 S HN 0.684 nan 8.310 nan 0.000 0.494 27 Y N 3.250 123.686 120.300 0.226 0.000 2.053 27 Y HA -0.107 4.443 4.550 0.001 0.000 0.277 27 Y C 1.758 177.810 175.900 0.253 0.000 1.159 27 Y CA 1.602 59.826 58.100 0.206 0.000 1.125 27 Y CB -0.875 37.740 38.460 0.259 0.000 0.969 27 Y HN 0.288 nan 8.280 nan 0.000 0.492 28 L N -1.450 119.937 121.223 0.273 0.000 1.970 28 L HA -0.309 4.032 4.340 0.002 0.000 0.212 28 L C 2.444 179.441 176.870 0.212 0.000 1.071 28 L CA 2.128 57.069 54.840 0.169 0.000 0.751 28 L CB -1.342 40.990 42.059 0.455 0.000 0.889 28 L HN 0.275 nan 8.230 nan 0.000 0.432 29 Y N 0.804 121.097 120.300 -0.011 0.000 2.069 29 Y HA -0.365 4.186 4.550 0.002 0.000 0.278 29 Y C 2.963 178.746 175.900 -0.194 0.000 1.175 29 Y CA 1.851 59.583 58.100 -0.613 0.000 1.134 29 Y CB -0.232 37.786 38.460 -0.735 0.000 0.965 29 Y HN 0.175 nan 8.280 nan 0.000 0.498 30 Q N 0.242 120.109 119.800 0.111 0.000 2.077 30 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 30 Q C 2.405 178.407 176.000 0.003 0.000 0.989 30 Q CA 2.179 58.025 55.803 0.072 0.000 0.853 30 Q CB -0.643 28.166 28.738 0.119 0.000 0.907 30 Q HN 0.594 nan 8.270 nan 0.000 0.418 31 L N 0.178 121.389 121.223 -0.020 0.000 1.948 31 L HA -0.254 4.087 4.340 0.002 0.000 0.212 31 L C 2.728 179.603 176.870 0.008 0.000 1.074 31 L CA 1.641 56.504 54.840 0.038 0.000 0.753 31 L CB -0.706 41.300 42.059 -0.088 0.000 0.888 31 L HN 0.296 nan 8.230 nan 0.000 0.432 32 Q N -0.442 119.345 119.800 -0.021 0.000 2.224 32 Q HA -0.319 4.022 4.340 0.002 0.000 0.213 32 Q C 2.217 178.127 176.000 -0.151 0.000 0.998 32 Q CA 1.971 57.749 55.803 -0.043 0.000 0.895 32 Q CB 0.020 28.794 28.738 0.060 0.000 0.926 32 Q HN 0.437 nan 8.270 nan 0.000 0.417 33 Q N 0.035 119.711 119.800 -0.206 0.000 2.224 33 Q HA -0.138 4.202 4.340 0.002 0.000 0.203 33 Q C 1.532 177.429 176.000 -0.172 0.000 0.970 33 Q CA 1.410 57.102 55.803 -0.184 0.000 0.865 33 Q CB 0.048 28.687 28.738 -0.165 0.000 0.922 33 Q HN 0.625 nan 8.270 nan 0.000 0.445 34 E N 0.658 120.729 120.200 -0.215 0.000 2.230 34 E HA 0.127 4.478 4.350 0.002 0.000 0.192 34 E C 0.431 176.624 176.600 -0.677 0.000 0.987 34 E CA 0.181 56.388 56.400 -0.323 0.000 0.841 34 E CB 0.069 29.651 29.700 -0.197 0.000 0.783 34 E HN 0.180 nan 8.360 nan 0.000 0.481 35 A N 3.695 126.041 122.820 -0.790 0.000 2.587 35 A HA 0.026 4.347 4.320 0.002 0.000 0.235 35 A C -1.948 175.419 177.584 -0.361 0.000 1.044 35 A CA -0.790 50.797 52.037 -0.749 0.000 0.754 35 A CB -0.335 18.498 19.000 -0.278 0.000 0.968 35 A HN -0.006 nan 8.150 nan 0.000 0.509 36 P HA 0.256 nan 4.420 nan 0.000 0.275 36 P C -0.659 176.611 177.300 -0.050 0.000 1.227 36 P CA 0.001 63.058 63.100 -0.071 0.000 0.781 36 P CB 0.752 32.481 31.700 0.049 0.000 0.906 37 R N 2.766 123.241 120.500 -0.042 0.000 2.643 37 R HA 0.424 4.765 4.340 0.002 0.000 0.272 37 R C -2.225 174.049 176.300 -0.045 0.000 0.995 37 R CA -2.347 53.719 56.100 -0.056 0.000 1.032 37 R CB -0.180 30.100 30.300 -0.033 0.000 1.126 37 R HN 0.275 nan 8.270 nan 0.000 0.505 38 P HA -0.099 nan 4.420 nan 0.000 0.231 38 P C -0.092 177.265 177.300 0.095 0.000 1.210 38 P CA 0.580 63.626 63.100 -0.090 0.000 1.332 38 P CB 0.064 31.517 31.700 -0.411 0.000 1.594 39 K N 2.191 122.658 120.400 0.111 0.000 2.643 39 K HA -0.012 4.309 4.320 0.002 0.000 0.193 39 K C 0.316 176.982 176.600 0.109 0.000 1.027 39 K CA 0.529 56.876 56.287 0.100 0.000 1.033 39 K CB -0.112 32.434 32.500 0.076 0.000 0.827 39 K HN 0.223 nan 8.250 nan 0.000 0.500 40 R N -0.496 120.100 120.500 0.160 0.000 4.264 40 R HA 0.112 4.453 4.340 0.002 0.000 0.269 40 R C 0.269 176.451 176.300 -0.196 0.000 1.051 40 R CA -0.047 56.072 56.100 0.032 0.000 1.332 40 R CB -0.271 30.021 30.300 -0.014 0.000 1.251 40 R HN -0.064 nan 8.270 nan 0.000 0.538 41 I N 3.943 124.434 120.570 -0.131 0.000 3.111 41 I HA 0.041 4.212 4.170 0.002 0.000 0.272 41 I C 1.257 177.186 176.117 -0.314 0.000 1.268 41 I CA 0.218 61.341 61.300 -0.295 0.000 1.467 41 I CB -0.072 37.932 38.000 0.007 0.000 1.087 41 I HN 0.683 nan 8.210 nan 0.000 0.467 42 I N 2.994 123.454 120.570 -0.184 0.000 2.835 42 I HA -0.312 3.859 4.170 0.002 0.000 0.126 42 I C 0.755 176.875 176.117 0.005 0.000 0.895 42 I CA -0.350 60.894 61.300 -0.092 0.000 2.782 42 I CB -0.323 37.599 38.000 -0.129 0.000 0.655 42 I HN 0.460 nan 8.210 nan 0.000 0.351 43 C N 5.973 125.320 119.300 0.078 0.000 2.649 43 C HA 0.627 5.087 4.460 0.002 0.000 0.377 43 C C -1.194 173.942 174.990 0.244 0.000 1.321 43 C CA -1.080 58.052 59.018 0.189 0.000 2.368 43 C CB 0.009 27.802 27.740 0.090 0.000 2.597 43 C HN 0.628 nan 8.230 nan 0.000 0.678 44 P HA 0.338 nan 4.420 nan 0.000 0.279 44 P C -0.488 176.730 177.300 -0.136 0.000 1.276 44 P CA -0.446 62.472 63.100 -0.303 0.000 0.801 44 P CB 0.562 31.993 31.700 -0.449 0.000 1.127 45 R N 0.477 120.880 120.500 -0.161 0.000 2.858 45 R HA 0.057 4.398 4.340 0.002 0.000 0.228 45 R C 0.104 176.366 176.300 -0.065 0.000 1.471 45 R CA 0.098 56.145 56.100 -0.089 0.000 1.342 45 R CB -1.344 28.904 30.300 -0.086 0.000 1.152 45 R HN 0.357 nan 8.270 nan 0.000 0.521 46 E N -1.090 119.077 120.200 -0.055 0.000 2.340 46 E HA -0.155 4.196 4.350 0.002 0.000 0.240 46 E C 0.757 177.337 176.600 -0.034 0.000 1.154 46 E CA 0.989 57.371 56.400 -0.029 0.000 0.717 46 E CB -2.305 27.384 29.700 -0.018 0.000 1.250 46 E HN 0.422 nan 8.360 nan 0.000 0.386 47 V N -2.068 117.815 119.914 -0.052 0.000 2.809 47 V HA -0.123 3.998 4.120 0.002 0.000 0.256 47 V C 1.003 177.086 176.094 -0.019 0.000 1.080 47 V CA 1.538 63.809 62.300 -0.047 0.000 1.102 47 V CB -0.626 31.151 31.823 -0.075 0.000 0.705 47 V HN 0.478 nan 8.190 nan 0.000 0.475 48 E N 0.817 121.018 120.200 0.001 0.000 2.440 48 E HA -0.250 4.101 4.350 0.002 0.000 0.246 48 E C 0.320 176.937 176.600 0.028 0.000 1.165 48 E CA 0.609 57.019 56.400 0.016 0.000 0.726 48 E CB -2.083 27.617 29.700 -0.001 0.000 1.271 48 E HN 0.798 nan 8.360 nan 0.000 0.397 49 N N 1.176 119.905 118.700 0.047 0.000 2.294 49 N HA -0.110 4.631 4.740 0.002 0.000 0.248 49 N C 1.250 176.810 175.510 0.083 0.000 1.242 49 N CA 1.120 54.208 53.050 0.063 0.000 0.848 49 N CB 0.642 39.177 38.487 0.080 0.000 1.084 49 N HN 0.311 nan 8.380 nan 0.000 0.457 50 R N 3.569 124.104 120.500 0.057 0.000 2.092 50 R HA -0.017 4.324 4.340 0.002 0.000 0.226 50 R C -1.247 175.090 176.300 0.061 0.000 1.140 50 R CA 0.571 56.695 56.100 0.039 0.000 0.910 50 R CB -1.950 28.363 30.300 0.022 0.000 0.822 50 R HN 0.468 nan 8.270 nan 0.000 0.433 51 P HA 0.007 nan 4.420 nan 0.000 0.257 51 P C -0.751 176.656 177.300 0.179 0.000 1.227 51 P CA 0.815 63.986 63.100 0.118 0.000 0.981 51 P CB 0.302 32.081 31.700 0.132 0.000 1.044 52 K N 3.635 124.045 120.400 0.017 0.000 2.768 52 K HA 0.004 4.325 4.320 0.002 0.000 0.288 52 K C -1.636 174.799 176.600 -0.276 0.000 1.128 52 K CA -0.491 55.687 56.287 -0.182 0.000 0.987 52 K CB -0.164 32.325 32.500 -0.018 0.000 1.377 52 K HN 0.204 nan 8.250 nan 0.000 0.409 53 Y N 3.835 123.745 120.300 -0.650 0.000 2.269 53 Y HA 0.227 4.778 4.550 0.001 0.000 0.279 53 Y C -0.026 175.541 175.900 -0.556 0.000 1.118 53 Y CA 1.004 58.678 58.100 -0.710 0.000 1.145 53 Y CB 0.196 37.965 38.460 -1.152 0.000 1.081 53 Y HN 0.550 nan 8.280 nan 0.000 0.501 54 Y N 0.957 121.390 120.300 0.222 0.000 2.367 54 Y HA 0.666 5.217 4.550 0.002 0.000 0.342 54 Y C 0.148 176.083 175.900 0.058 0.000 0.979 54 Y CA -1.730 56.479 58.100 0.181 0.000 1.161 54 Y CB 0.585 39.201 38.460 0.262 0.000 1.155 54 Y HN 0.414 nan 8.280 nan 0.000 0.503 55 G N 2.602 111.538 108.800 0.228 0.000 2.316 55 G HA2 0.179 4.140 3.960 0.002 0.000 0.468 55 G HA3 0.179 4.140 3.960 0.002 0.000 0.468 55 G C -0.610 174.402 174.900 0.187 0.000 1.523 55 G CA -1.173 44.058 45.100 0.218 0.000 0.972 55 G HN 0.531 nan 8.290 nan 0.000 0.667 56 R N -0.054 120.560 120.500 0.190 0.000 2.539 56 R HA 0.105 4.445 4.340 0.002 0.000 0.342 56 R C 1.218 177.626 176.300 0.179 0.000 0.941 56 R CA 0.614 56.812 56.100 0.163 0.000 1.146 56 R CB 0.531 30.897 30.300 0.110 0.000 1.541 56 R HN 0.761 nan 8.270 nan 0.000 0.525 57 E N -0.381 119.931 120.200 0.187 0.000 2.476 57 E HA 0.018 4.369 4.350 0.002 0.000 0.196 57 E C -0.336 176.357 176.600 0.155 0.000 1.029 57 E CA -0.350 56.101 56.400 0.085 0.000 0.896 57 E CB -0.177 29.545 29.700 0.036 0.000 1.012 57 E HN -0.031 nan 8.360 nan 0.000 0.475 58 F N 2.396 122.412 119.950 0.111 0.000 2.371 58 F HA 0.247 4.775 4.527 0.002 0.000 0.363 58 F C 0.228 176.177 175.800 0.247 0.000 1.122 58 F CA -0.981 57.100 58.000 0.135 0.000 1.129 58 F CB 0.446 39.521 39.000 0.126 0.000 1.173 58 F HN -0.033 nan 8.300 nan 0.000 0.489 59 H N 5.627 124.470 119.070 -0.378 0.000 2.727 59 H HA 0.240 4.797 4.556 0.002 0.000 0.312 59 H C 1.432 176.404 175.328 -0.593 0.000 1.204 59 H CA -0.160 55.673 56.048 -0.358 0.000 1.122 59 H CB -0.132 29.514 29.762 -0.195 0.000 1.453 59 H HN 0.997 nan 8.280 nan 0.000 0.514 60 G N 1.543 109.699 108.800 -1.073 0.000 2.661 60 G HA2 -0.362 3.599 3.960 0.002 0.000 0.327 60 G HA3 -0.362 3.599 3.960 0.002 0.000 0.327 60 G C -0.050 174.547 174.900 -0.505 0.000 1.320 60 G CA 0.209 44.782 45.100 -0.879 0.000 0.997 60 G HN 0.267 nan 8.290 nan 0.000 0.543 61 I N 0.671 121.124 120.570 -0.195 0.000 2.331 61 I HA 0.752 4.923 4.170 0.002 0.000 0.292 61 I C 0.321 176.390 176.117 -0.081 0.000 0.998 61 I CA -0.202 61.039 61.300 -0.098 0.000 1.267 61 I CB 1.225 39.198 38.000 -0.044 0.000 1.386 61 I HN 0.719 nan 8.210 nan 0.000 0.476 62 I N 3.974 124.509 120.570 -0.059 0.000 3.229 62 I HA 0.521 4.692 4.170 0.002 0.000 0.313 62 I C -0.588 175.517 176.117 -0.021 0.000 1.317 62 I CA -0.331 60.947 61.300 -0.037 0.000 0.940 62 I CB 2.144 40.127 38.000 -0.028 0.000 1.315 62 I HN 0.577 nan 8.210 nan 0.000 0.484 63 S N 3.472 119.164 115.700 -0.013 0.000 2.610 63 S HA 0.509 4.979 4.470 0.002 0.000 0.273 63 S C 0.927 175.526 174.600 -0.001 0.000 1.274 63 S CA -0.450 57.745 58.200 -0.008 0.000 1.023 63 S CB 1.534 64.730 63.200 -0.008 0.000 0.962 63 S HN 0.672 nan 8.310 nan 0.000 0.523 64 R N 1.220 121.720 120.500 0.001 0.000 2.091 64 R HA -0.139 4.202 4.340 0.002 0.000 0.238 64 R C 1.848 178.152 176.300 0.007 0.000 1.136 64 R CA 2.014 58.117 56.100 0.006 0.000 0.959 64 R CB -0.681 29.622 30.300 0.004 0.000 0.856 64 R HN 0.746 nan 8.270 nan 0.000 0.437 65 E N 0.674 120.876 120.200 0.004 0.000 2.118 65 E HA -0.180 4.171 4.350 0.002 0.000 0.195 65 E C 2.086 178.690 176.600 0.007 0.000 0.992 65 E CA 1.054 57.457 56.400 0.004 0.000 0.804 65 E CB -0.072 29.629 29.700 0.001 0.000 0.741 65 E HN 0.270 nan 8.360 nan 0.000 0.458 66 Q N -0.286 119.517 119.800 0.006 0.000 2.163 66 Q HA 0.123 4.463 4.340 0.002 0.000 0.198 66 Q C 2.227 178.240 176.000 0.021 0.000 0.954 66 Q CA 1.140 56.948 55.803 0.010 0.000 0.851 66 Q CB -0.227 28.513 28.738 0.003 0.000 0.928 66 Q HN 0.318 nan 8.270 nan 0.000 0.459 67 A N 1.828 124.660 122.820 0.020 0.000 1.851 67 A HA -0.230 4.091 4.320 0.002 0.000 0.216 67 A C 1.718 179.315 177.584 0.022 0.000 1.195 67 A CA 2.004 54.055 52.037 0.023 0.000 0.622 67 A CB -0.816 18.192 19.000 0.013 0.000 0.831 67 A HN 0.255 nan 8.150 nan 0.000 0.444 68 D N -0.407 120.005 120.400 0.020 0.000 2.191 68 D HA -0.182 4.458 4.640 0.002 0.000 0.195 68 D C 1.918 178.231 176.300 0.022 0.000 1.003 68 D CA 1.455 55.468 54.000 0.022 0.000 0.867 68 D CB -0.202 40.610 40.800 0.020 0.000 0.926 68 D HN 0.437 nan 8.370 nan 0.000 0.450 69 E N 0.104 120.316 120.200 0.020 0.000 2.058 69 E HA -0.134 4.217 4.350 0.002 0.000 0.194 69 E C 2.377 178.992 176.600 0.025 0.000 0.997 69 E CA 0.484 56.895 56.400 0.019 0.000 0.801 69 E CB -0.291 29.419 29.700 0.016 0.000 0.746 69 E HN 0.346 nan 8.360 nan 0.000 0.450 70 L N 0.305 121.549 121.223 0.035 0.000 1.990 70 L HA -0.258 4.083 4.340 0.002 0.000 0.213 70 L C 2.637 179.523 176.870 0.027 0.000 1.072 70 L CA 1.208 56.077 54.840 0.048 0.000 0.755 70 L CB -0.668 41.441 42.059 0.083 0.000 0.889 70 L HN 0.126 nan 8.230 nan 0.000 0.432 71 L N -0.361 120.872 121.223 0.017 0.000 1.971 71 L HA 0.079 4.420 4.340 0.002 0.000 0.208 71 L C 1.105 177.990 176.870 0.026 0.000 1.083 71 L CA 0.715 55.566 54.840 0.018 0.000 0.753 71 L CB -1.369 40.708 42.059 0.030 0.000 0.893 71 L HN 0.383 nan 8.230 nan 0.000 0.436 72 G N -0.505 108.312 108.800 0.028 0.000 3.129 72 G HA2 0.033 3.994 3.960 0.002 0.000 0.304 72 G HA3 0.033 3.994 3.960 0.002 0.000 0.304 72 G C 0.851 175.766 174.900 0.026 0.000 0.679 72 G CA 0.282 45.397 45.100 0.025 0.000 0.812 72 G HN 0.941 nan 8.290 nan 0.000 0.409 73 G N 1.564 110.379 108.800 0.026 0.000 4.608 73 G HA2 -0.226 3.735 3.960 0.002 0.000 0.352 73 G HA3 -0.226 3.735 3.960 0.002 0.000 0.352 73 G C 1.276 176.195 174.900 0.031 0.000 1.395 73 G CA 1.584 46.698 45.100 0.023 0.000 1.148 73 G HN 2.338 nan 8.290 nan 0.000 0.804 74 V N 2.694 122.627 119.914 0.032 0.000 3.274 74 V HA -0.061 4.060 4.120 0.002 0.000 0.250 74 V C 1.048 177.177 176.094 0.057 0.000 0.960 74 V CA 1.615 63.938 62.300 0.039 0.000 1.100 74 V CB -0.997 30.849 31.823 0.039 0.000 0.730 74 V HN 0.675 nan 8.190 nan 0.000 0.454 75 E N 3.220 123.452 120.200 0.053 0.000 2.498 75 E HA 0.311 4.662 4.350 0.002 0.000 0.252 75 E C 1.285 177.948 176.600 0.105 0.000 1.025 75 E CA 0.775 57.223 56.400 0.080 0.000 0.938 75 E CB -0.025 29.701 29.700 0.043 0.000 0.947 75 E HN 0.866 nan 8.360 nan 0.000 0.478 76 G N 2.686 111.572 108.800 0.144 0.000 2.336 76 G HA2 -0.207 3.754 3.960 0.002 0.000 0.194 76 G HA3 -0.207 3.754 3.960 0.002 0.000 0.194 76 G C 0.180 175.173 174.900 0.155 0.000 0.999 76 G CA -0.196 44.984 45.100 0.134 0.000 0.669 76 G HN 0.837 nan 8.290 nan 0.000 0.482 77 A N 0.349 123.254 122.820 0.141 0.000 2.388 77 A HA 0.723 5.044 4.320 0.002 0.000 0.257 77 A C -0.173 177.530 177.584 0.198 0.000 1.095 77 A CA 0.581 52.704 52.037 0.142 0.000 0.791 77 A CB 0.025 19.062 19.000 0.061 0.000 1.029 77 A HN 1.776 nan 8.150 nan 0.000 0.489 78 Y N 0.150 120.453 120.300 0.006 0.000 2.545 78 Y HA 0.832 5.382 4.550 0.002 0.000 0.348 78 Y C -1.178 174.707 175.900 -0.024 0.000 1.002 78 Y CA -2.128 55.974 58.100 0.004 0.000 1.039 78 Y CB 1.062 39.523 38.460 0.001 0.000 1.271 78 Y HN 0.650 nan 8.280 nan 0.000 0.467 79 I N 2.112 122.657 120.570 -0.041 0.000 3.102 79 I HA 0.635 4.806 4.170 0.002 0.000 0.310 79 I C -1.957 174.166 176.117 0.010 0.000 1.246 79 I CA -1.581 59.599 61.300 -0.200 0.000 0.979 79 I CB 2.425 40.237 38.000 -0.312 0.000 1.267 79 I HN 0.785 nan 8.210 nan 0.000 0.451 80 L N 5.225 126.459 121.223 0.018 0.000 2.342 80 L HA 0.755 5.096 4.340 0.002 0.000 0.271 80 L C -0.632 176.351 176.870 0.189 0.000 1.008 80 L CA -0.832 54.153 54.840 0.241 0.000 0.818 80 L CB 1.909 44.240 42.059 0.454 0.000 1.296 80 L HN 0.727 nan 8.230 nan 0.000 0.427 81 R N 0.415 121.097 120.500 0.302 0.000 2.716 81 R HA 0.562 4.903 4.340 0.002 0.000 0.271 81 R C -1.548 174.970 176.300 0.364 0.000 1.028 81 R CA -0.961 55.209 56.100 0.117 0.000 0.883 81 R CB 2.207 32.512 30.300 0.008 0.000 1.250 81 R HN 0.534 nan 8.270 nan 0.000 0.465 82 E N 0.602 120.917 120.200 0.192 0.000 2.222 82 E HA 0.237 4.588 4.350 0.002 0.000 0.267 82 E C -1.047 175.547 176.600 -0.009 0.000 0.963 82 E CA -0.862 55.609 56.400 0.119 0.000 0.837 82 E CB 2.088 31.881 29.700 0.155 0.000 1.183 82 E HN 0.497 nan 8.360 nan 0.000 0.403 83 S N 1.429 117.082 115.700 -0.079 0.000 2.481 83 S HA -0.019 4.452 4.470 0.002 0.000 0.276 83 S C 1.032 175.598 174.600 -0.056 0.000 1.247 83 S CA -0.186 57.976 58.200 -0.064 0.000 1.053 83 S CB 0.645 63.794 63.200 -0.085 0.000 0.925 83 S HN 0.545 nan 8.310 nan 0.000 0.491 84 Q N 4.566 124.343 119.800 -0.038 0.000 2.291 84 Q HA -0.123 4.218 4.340 0.002 0.000 0.206 84 Q C 1.241 177.220 176.000 -0.035 0.000 0.976 84 Q CA 0.764 56.547 55.803 -0.033 0.000 0.875 84 Q CB -0.051 28.672 28.738 -0.026 0.000 0.927 84 Q HN 0.522 nan 8.270 nan 0.000 0.450 85 R N 0.671 121.147 120.500 -0.039 0.000 1.855 85 R HA 0.150 4.491 4.340 0.002 0.000 0.168 85 R C 0.940 177.210 176.300 -0.049 0.000 1.791 85 R CA 0.078 56.156 56.100 -0.038 0.000 1.428 85 R CB -1.005 29.276 30.300 -0.032 0.000 1.037 85 R HN 0.143 nan 8.270 nan 0.000 0.483 86 Q N 3.094 122.859 119.800 -0.058 0.000 2.281 86 Q HA 0.221 4.561 4.340 0.002 0.000 0.267 86 Q C -2.151 173.784 176.000 -0.108 0.000 1.053 86 Q CA -1.592 54.167 55.803 -0.072 0.000 0.905 86 Q CB 0.606 29.302 28.738 -0.070 0.000 1.195 86 Q HN 0.050 nan 8.270 nan 0.000 0.398 87 P HA 0.167 nan 4.420 nan 0.000 0.274 87 P C 0.240 177.424 177.300 -0.193 0.000 1.231 87 P CA 0.319 63.337 63.100 -0.138 0.000 0.790 87 P CB 0.791 32.442 31.700 -0.083 0.000 0.951 88 G N 0.668 109.278 108.800 -0.317 0.000 2.162 88 G HA2 -0.238 3.723 3.960 0.002 0.000 0.260 88 G HA3 -0.238 3.723 3.960 0.002 0.000 0.260 88 G C -0.048 174.532 174.900 -0.534 0.000 0.976 88 G CA -0.161 44.720 45.100 -0.365 0.000 0.655 88 G HN 0.637 nan 8.290 nan 0.000 0.533 89 C N 1.733 120.682 119.300 -0.585 0.000 2.250 89 C HA 0.659 5.120 4.460 0.002 0.000 0.319 89 C C 0.215 174.960 174.990 -0.409 0.000 1.124 89 C CA -1.420 57.358 59.018 -0.400 0.000 1.527 89 C CB -1.440 26.164 27.740 -0.227 0.000 2.001 89 C HN 0.334 nan 8.230 nan 0.000 0.435 90 Y N 0.837 121.116 120.300 -0.036 0.000 2.354 90 Y HA 0.664 5.215 4.550 0.002 0.000 0.322 90 Y C 0.865 176.793 175.900 0.047 0.000 1.253 90 Y CA -0.423 57.716 58.100 0.065 0.000 1.272 90 Y CB 0.914 39.404 38.460 0.050 0.000 1.255 90 Y HN 0.437 nan 8.280 nan 0.000 0.500 91 T N 2.605 117.320 114.554 0.268 0.000 2.956 91 T HA 0.433 4.784 4.350 0.002 0.000 0.312 91 T C -1.709 173.119 174.700 0.212 0.000 1.151 91 T CA -0.769 61.447 62.100 0.192 0.000 1.024 91 T CB 0.727 69.669 68.868 0.123 0.000 1.140 91 T HN 0.695 nan 8.240 nan 0.000 0.473 92 L N 4.227 125.576 121.223 0.210 0.000 2.312 92 L HA 0.845 5.186 4.340 0.002 0.000 0.281 92 L C -0.491 176.506 176.870 0.212 0.000 1.070 92 L CA -0.526 54.444 54.840 0.218 0.000 0.805 92 L CB 0.909 43.087 42.059 0.197 0.000 1.174 92 L HN 0.816 nan 8.230 nan 0.000 0.434 93 A N 7.568 130.502 122.820 0.189 0.000 2.410 93 A HA 0.562 4.883 4.320 0.002 0.000 0.289 93 A C -0.984 176.705 177.584 0.175 0.000 1.200 93 A CA -0.618 51.513 52.037 0.156 0.000 0.751 93 A CB 0.797 19.854 19.000 0.095 0.000 1.161 93 A HN 0.756 nan 8.150 nan 0.000 0.459 94 L N -0.029 121.314 121.223 0.200 0.000 2.341 94 L HA 0.788 5.129 4.340 0.002 0.000 0.267 94 L C -0.391 176.588 176.870 0.182 0.000 1.009 94 L CA -0.998 53.964 54.840 0.202 0.000 0.819 94 L CB 1.711 43.875 42.059 0.174 0.000 1.323 94 L HN 0.534 nan 8.230 nan 0.000 0.425 95 R N 1.713 122.319 120.500 0.176 0.000 2.410 95 R HA 0.378 4.719 4.340 0.002 0.000 0.288 95 R C -1.290 175.182 176.300 0.287 0.000 1.051 95 R CA -0.399 55.810 56.100 0.182 0.000 1.021 95 R CB 1.504 31.880 30.300 0.127 0.000 1.032 95 R HN 0.661 nan 8.270 nan 0.000 0.481 96 F N 2.033 122.021 119.950 0.063 0.000 2.577 96 F HA 0.216 4.744 4.527 0.002 0.000 0.342 96 F C 0.980 176.810 175.800 0.051 0.000 1.479 96 F CA -0.525 57.513 58.000 0.064 0.000 1.110 96 F CB 0.116 39.160 39.000 0.074 0.000 1.306 96 F HN 0.890 nan 8.300 nan 0.000 0.554 97 G N 2.408 111.187 108.800 -0.034 0.000 4.217 97 G HA2 -0.552 3.409 3.960 0.002 0.000 0.366 97 G HA3 -0.552 3.409 3.960 0.002 0.000 0.366 97 G C 1.724 176.579 174.900 -0.075 0.000 1.707 97 G CA 1.201 46.244 45.100 -0.096 0.000 1.697 97 G HN 0.542 nan 8.290 nan 0.000 0.855 98 N N 0.979 119.597 118.700 -0.136 0.000 2.133 98 N HA -0.180 4.561 4.740 0.002 0.000 0.193 98 N C 1.390 176.896 175.510 -0.007 0.000 1.012 98 N CA 2.256 55.264 53.050 -0.070 0.000 0.871 98 N CB -0.130 38.312 38.487 -0.075 0.000 1.011 98 N HN 0.903 nan 8.380 nan 0.000 0.435 99 Q N -2.956 116.864 119.800 0.033 0.000 2.601 99 Q HA 0.202 4.543 4.340 0.002 0.000 0.356 99 Q C -1.490 174.563 176.000 0.088 0.000 0.665 99 Q CA -0.811 55.024 55.803 0.053 0.000 0.968 99 Q CB 0.870 29.635 28.738 0.046 0.000 1.154 99 Q HN -0.150 nan 8.270 nan 0.000 0.492 100 T N 1.212 115.810 114.554 0.074 0.000 2.848 100 T HA 0.669 5.020 4.350 0.002 0.000 0.285 100 T C -1.180 173.555 174.700 0.058 0.000 0.995 100 T CA -0.474 61.675 62.100 0.081 0.000 0.970 100 T CB 0.970 69.872 68.868 0.056 0.000 0.976 100 T HN 0.272 nan 8.240 nan 0.000 0.441 101 L N 3.906 125.172 121.223 0.072 0.000 2.346 101 L HA 0.504 4.845 4.340 0.002 0.000 0.276 101 L C 0.113 176.972 176.870 -0.018 0.000 1.006 101 L CA -0.603 54.224 54.840 -0.022 0.000 0.817 101 L CB 1.430 43.467 42.059 -0.035 0.000 1.272 101 L HN 0.533 nan 8.230 nan 0.000 0.421 102 N N 2.226 120.853 118.700 -0.121 0.000 2.400 102 N HA 0.259 5.000 4.740 0.002 0.000 0.288 102 N C -0.357 175.057 175.510 -0.160 0.000 1.024 102 N CA -0.369 52.656 53.050 -0.042 0.000 0.894 102 N CB 2.115 40.587 38.487 -0.025 0.000 1.173 102 N HN 0.557 nan 8.380 nan 0.000 0.487 103 Y N 1.154 121.480 120.300 0.042 0.000 2.467 103 Y HA 0.261 4.812 4.550 0.002 0.000 0.259 103 Y C 1.102 177.043 175.900 0.069 0.000 1.084 103 Y CA 0.229 58.349 58.100 0.033 0.000 1.275 103 Y CB 0.584 39.046 38.460 0.003 0.000 1.208 103 Y HN 0.494 nan 8.280 nan 0.000 0.511 104 R N -0.819 119.820 120.500 0.231 0.000 4.181 104 R HA -0.138 4.203 4.340 0.002 0.000 0.182 104 R C -1.506 174.940 176.300 0.243 0.000 0.241 104 R CA 0.484 56.724 56.100 0.233 0.000 0.724 104 R CB -1.412 29.114 30.300 0.376 0.000 1.093 104 R HN 0.085 nan 8.270 nan 0.000 0.513 105 L N 0.415 121.847 121.223 0.348 0.000 5.535 105 L HA 0.193 4.534 4.340 0.002 0.000 0.238 105 L C -1.385 175.589 176.870 0.173 0.000 1.179 105 L CA -0.546 54.424 54.840 0.216 0.000 0.842 105 L CB 0.178 42.306 42.059 0.115 0.000 1.542 105 L HN 0.417 nan 8.230 nan 0.000 0.313 106 F N 2.164 121.766 119.950 -0.579 0.000 2.747 106 F HA 0.678 5.206 4.527 0.002 0.000 0.376 106 F C 0.229 175.810 175.800 -0.365 0.000 1.256 106 F CA -0.592 57.075 58.000 -0.554 0.000 1.121 106 F CB 0.600 39.007 39.000 -0.988 0.000 1.654 106 F HN 0.543 nan 8.300 nan 0.000 0.491 107 H N -0.238 118.854 119.070 0.037 0.000 3.726 107 H HA 0.110 4.667 4.556 0.002 0.000 0.461 107 H C -1.570 173.895 175.328 0.228 0.000 1.716 107 H CA -0.254 55.837 56.048 0.072 0.000 1.671 107 H CB 0.292 29.923 29.762 -0.218 0.000 2.489 107 H HN 0.519 nan 8.280 nan 0.000 0.539 108 D N 3.964 124.676 120.400 0.520 0.000 3.110 108 D HA 0.176 4.817 4.640 0.002 0.000 0.254 108 D C 1.280 177.755 176.300 0.292 0.000 1.283 108 D CA 0.953 55.185 54.000 0.387 0.000 0.944 108 D CB -0.337 40.690 40.800 0.378 0.000 1.066 108 D HN 1.066 nan 8.370 nan 0.000 0.496 109 G N 2.233 111.291 108.800 0.430 0.000 2.162 109 G HA2 -0.287 3.674 3.960 0.002 0.000 0.260 109 G HA3 -0.287 3.674 3.960 0.002 0.000 0.260 109 G C 0.057 175.002 174.900 0.076 0.000 0.976 109 G CA 0.626 45.897 45.100 0.285 0.000 0.655 109 G HN 0.587 nan 8.290 nan 0.000 0.533 110 K N -0.954 119.265 120.400 -0.302 0.000 2.594 110 K HA 0.349 4.670 4.320 0.002 0.000 0.262 110 K C -0.511 175.850 176.600 -0.398 0.000 0.954 110 K CA -1.113 54.936 56.287 -0.397 0.000 0.917 110 K CB 0.494 32.958 32.500 -0.059 0.000 1.343 110 K HN 0.147 nan 8.250 nan 0.000 0.428 111 H N 2.116 120.778 119.070 -0.680 0.000 3.107 111 H HA 0.194 4.751 4.556 0.002 0.000 0.342 111 H C -0.261 174.978 175.328 -0.148 0.000 1.076 111 H CA 1.289 57.103 56.048 -0.390 0.000 1.356 111 H CB -0.067 29.515 29.762 -0.300 0.000 1.281 111 H HN 0.642 nan 8.280 nan 0.000 0.604 112 F N -1.381 118.410 119.950 -0.265 0.000 2.637 112 F HA 0.422 4.950 4.527 0.002 0.000 0.316 112 F C -1.955 173.651 175.800 -0.323 0.000 1.023 112 F CA -0.999 56.755 58.000 -0.410 0.000 1.071 112 F CB -0.129 38.307 39.000 -0.941 0.000 1.319 112 F HN 0.364 nan 8.300 nan 0.000 0.541 113 V N 3.844 123.589 119.914 -0.282 0.000 3.513 113 V HA 0.708 4.829 4.120 0.002 0.000 0.297 113 V C 1.682 177.638 176.094 -0.230 0.000 1.058 113 V CA 0.301 62.423 62.300 -0.296 0.000 1.003 113 V CB 1.035 32.723 31.823 -0.225 0.000 1.236 113 V HN 1.236 nan 8.190 nan 0.000 0.436 114 G N 0.519 109.208 108.800 -0.184 0.000 4.050 114 G HA2 -0.282 3.679 3.960 0.002 0.000 0.235 114 G HA3 -0.282 3.679 3.960 0.002 0.000 0.235 114 G C 0.213 175.114 174.900 0.002 0.000 0.872 114 G CA 1.064 46.103 45.100 -0.101 0.000 0.715 114 G HN 0.858 nan 8.290 nan 0.000 1.463 115 E N 0.903 121.108 120.200 0.008 0.000 3.304 115 E HA -0.078 4.273 4.350 0.002 0.000 0.302 115 E C 1.130 177.797 176.600 0.112 0.000 0.892 115 E CA 1.070 57.487 56.400 0.030 0.000 1.000 115 E CB 0.282 29.977 29.700 -0.008 0.000 1.014 115 E HN 0.630 nan 8.360 nan 0.000 0.500 116 K N 4.433 124.897 120.400 0.106 0.000 3.386 116 K HA -0.089 4.232 4.320 0.002 0.000 0.290 116 K C 0.205 176.960 176.600 0.258 0.000 0.745 116 K CA 0.304 56.704 56.287 0.188 0.000 1.009 116 K CB -0.036 32.436 32.500 -0.047 0.000 1.031 116 K HN 0.230 nan 8.250 nan 0.000 0.406 117 R N 0.849 121.514 120.500 0.275 0.000 2.234 117 R HA -0.038 4.303 4.340 0.002 0.000 0.209 117 R C 0.538 177.045 176.300 0.345 0.000 1.077 117 R CA 0.772 56.978 56.100 0.176 0.000 0.866 117 R CB -1.032 29.299 30.300 0.053 0.000 0.764 117 R HN 0.529 nan 8.270 nan 0.000 0.459 118 F N 0.126 120.021 119.950 -0.091 0.000 2.160 118 F HA -0.218 4.310 4.527 0.002 0.000 0.500 118 F C 0.648 176.381 175.800 -0.111 0.000 1.264 118 F CA 0.139 58.061 58.000 -0.130 0.000 1.610 118 F CB -0.666 38.159 39.000 -0.292 0.000 2.559 118 F HN 0.303 nan 8.300 nan 0.000 0.729 119 E N 0.229 120.429 120.200 -0.000 0.000 4.442 119 E HA 0.710 5.061 4.350 0.002 0.000 0.185 119 E C -0.218 176.294 176.600 -0.146 0.000 1.080 119 E CA -0.583 55.773 56.400 -0.072 0.000 0.993 119 E CB 1.083 30.724 29.700 -0.098 0.000 1.905 119 E HN 0.188 nan 8.360 nan 0.000 0.416 120 S N 0.123 115.665 115.700 -0.263 0.000 2.530 120 S HA 0.242 4.712 4.470 0.002 0.000 0.203 120 S C -0.754 173.497 174.600 -0.583 0.000 0.787 120 S CA -0.388 57.535 58.200 -0.462 0.000 1.015 120 S CB 0.087 63.140 63.200 -0.245 0.000 1.687 120 S HN 0.495 nan 8.310 nan 0.000 0.484 121 I N 2.509 122.689 120.570 -0.651 0.000 8.646 121 I HA -0.350 3.821 4.170 0.002 0.000 0.126 121 I C 1.013 177.072 176.117 -0.096 0.000 1.759 121 I CA 2.134 63.233 61.300 -0.336 0.000 2.173 121 I CB 0.148 37.984 38.000 -0.273 0.000 3.690 121 I HN 0.844 nan 8.210 nan 0.000 0.209 122 H N 2.618 121.551 119.070 -0.228 0.000 4.988 122 H HA -0.276 4.281 4.556 0.001 0.000 0.062 122 H C 1.254 176.449 175.328 -0.223 0.000 0.573 122 H CA 2.527 58.431 56.048 -0.240 0.000 0.989 122 H CB -1.042 28.663 29.762 -0.095 0.000 0.461 122 H HN 0.857 nan 8.280 nan 0.000 0.781 123 D N 2.253 122.699 120.400 0.076 0.000 2.149 123 D HA -0.118 4.523 4.640 0.002 0.000 0.194 123 D C 2.536 178.761 176.300 -0.126 0.000 1.001 123 D CA 1.419 55.418 54.000 -0.001 0.000 0.849 123 D CB -0.605 40.162 40.800 -0.056 0.000 0.939 123 D HN 0.450 nan 8.370 nan 0.000 0.449 124 L N 0.423 121.544 121.223 -0.170 0.000 1.921 124 L HA -0.247 4.094 4.340 0.002 0.000 0.219 124 L C 2.285 178.984 176.870 -0.285 0.000 1.081 124 L CA 1.401 56.116 54.840 -0.208 0.000 0.771 124 L CB -0.457 41.484 42.059 -0.197 0.000 0.888 124 L HN -0.047 nan 8.230 nan 0.000 0.433 125 V N -0.395 119.280 119.914 -0.397 0.000 2.250 125 V HA -0.410 3.711 4.120 0.002 0.000 0.253 125 V C 2.437 178.299 176.094 -0.387 0.000 1.065 125 V CA 2.526 64.534 62.300 -0.488 0.000 1.039 125 V CB -1.665 29.642 31.823 -0.860 0.000 0.647 125 V HN 0.627 nan 8.190 nan 0.000 0.446 126 T N -0.194 114.119 114.554 -0.403 0.000 2.516 126 T HA -0.312 4.039 4.350 0.002 0.000 0.261 126 T C 1.895 176.488 174.700 -0.178 0.000 1.130 126 T CA 2.121 64.052 62.100 -0.281 0.000 1.193 126 T CB -0.632 68.110 68.868 -0.210 0.000 0.864 126 T HN 0.697 nan 8.240 nan 0.000 0.410 127 D N 0.635 120.947 120.400 -0.146 0.000 2.158 127 D HA -0.111 4.530 4.640 0.002 0.000 0.197 127 D C 2.283 178.510 176.300 -0.121 0.000 0.995 127 D CA 1.554 55.495 54.000 -0.098 0.000 0.846 127 D CB -0.587 40.157 40.800 -0.094 0.000 0.941 127 D HN 0.469 nan 8.370 nan 0.000 0.456 128 G N 0.984 109.663 108.800 -0.201 0.000 2.421 128 G HA2 -0.215 3.746 3.960 0.002 0.000 0.216 128 G HA3 -0.215 3.746 3.960 0.002 0.000 0.216 128 G C 2.042 176.790 174.900 -0.253 0.000 1.171 128 G CA 0.702 45.643 45.100 -0.265 0.000 0.775 128 G HN 0.336 nan 8.290 nan 0.000 0.543 129 L N 0.180 121.263 121.223 -0.232 0.000 2.012 129 L HA -0.071 4.270 4.340 0.002 0.000 0.210 129 L C 2.873 179.678 176.870 -0.109 0.000 1.073 129 L CA 0.837 55.559 54.840 -0.197 0.000 0.748 129 L CB -0.340 41.648 42.059 -0.118 0.000 0.891 129 L HN 0.213 nan 8.230 nan 0.000 0.431 130 I N -0.635 119.896 120.570 -0.065 0.000 2.091 130 I HA -0.351 3.820 4.170 0.002 0.000 0.239 130 I C 2.430 178.533 176.117 -0.022 0.000 1.061 130 I CA 1.960 63.261 61.300 0.001 0.000 1.317 130 I CB -0.675 37.351 38.000 0.044 0.000 1.031 130 I HN 0.285 nan 8.210 nan 0.000 0.401 131 T N 1.388 115.929 114.554 -0.022 0.000 2.822 131 T HA -0.165 4.186 4.350 0.002 0.000 0.270 131 T C 1.804 176.430 174.700 -0.123 0.000 1.064 131 T CA 1.203 63.289 62.100 -0.024 0.000 1.131 131 T CB -0.294 68.585 68.868 0.017 0.000 0.858 131 T HN 0.244 nan 8.240 nan 0.000 0.483 132 L N -0.940 120.163 121.223 -0.199 0.000 2.022 132 L HA 0.036 4.377 4.340 0.002 0.000 0.204 132 L C 2.303 179.177 176.870 0.006 0.000 1.076 132 L CA 1.298 55.933 54.840 -0.341 0.000 0.749 132 L CB -0.657 40.736 42.059 -1.110 0.000 0.903 132 L HN 0.132 nan 8.230 nan 0.000 0.439 133 Y N 0.962 121.312 120.300 0.084 0.000 2.102 133 Y HA -0.338 4.213 4.550 0.001 0.000 0.280 133 Y C 2.339 178.240 175.900 0.002 0.000 1.178 133 Y CA 1.782 60.017 58.100 0.226 0.000 1.146 133 Y CB -0.204 38.329 38.460 0.123 0.000 0.968 133 Y HN 0.044 nan 8.280 nan 0.000 0.504 134 I N -0.082 120.428 120.570 -0.101 0.000 2.094 134 I HA -0.299 3.871 4.170 0.002 0.000 0.234 134 I C 2.370 178.278 176.117 -0.349 0.000 1.063 134 I CA 1.755 62.842 61.300 -0.356 0.000 1.328 134 I CB -0.636 36.954 38.000 -0.683 0.000 1.058 134 I HN 0.215 nan 8.210 nan 0.000 0.400 135 E N 0.396 120.409 120.200 -0.312 0.000 2.169 135 E HA -0.269 4.082 4.350 0.002 0.000 0.202 135 E C 2.065 178.600 176.600 -0.109 0.000 1.016 135 E CA 2.182 58.466 56.400 -0.193 0.000 0.817 135 E CB -0.362 29.273 29.700 -0.109 0.000 0.736 135 E HN 0.559 nan 8.360 nan 0.000 0.462 136 T N 1.366 115.877 114.554 -0.071 0.000 2.614 136 T HA -0.118 4.233 4.350 0.002 0.000 0.263 136 T C 0.874 175.515 174.700 -0.099 0.000 1.055 136 T CA 0.993 63.075 62.100 -0.030 0.000 1.162 136 T CB -0.061 68.837 68.868 0.050 0.000 0.863 136 T HN 0.046 nan 8.240 nan 0.000 0.414 137 K N 1.888 122.164 120.400 -0.206 0.000 2.383 137 K HA 0.445 4.766 4.320 0.002 0.000 0.286 137 K C 0.153 176.715 176.600 -0.063 0.000 1.051 137 K CA 0.113 56.301 56.287 -0.165 0.000 0.974 137 K CB 0.473 32.798 32.500 -0.290 0.000 0.968 137 K HN 0.439 nan 8.250 nan 0.000 0.475 138 A N 2.804 125.652 122.820 0.047 0.000 2.018 138 A HA -0.209 4.112 4.320 0.002 0.000 0.263 138 A C 0.960 178.598 177.584 0.090 0.000 1.361 138 A CA 0.854 52.982 52.037 0.151 0.000 0.737 138 A CB -1.436 17.806 19.000 0.404 0.000 1.189 138 A HN 0.916 nan 8.150 nan 0.000 0.304 139 A N 0.905 123.748 122.820 0.039 0.000 2.095 139 A HA 0.280 4.601 4.320 0.002 0.000 0.212 139 A C 1.552 179.167 177.584 0.051 0.000 1.162 139 A CA 1.302 53.341 52.037 0.003 0.000 0.753 139 A CB -0.155 18.841 19.000 -0.007 0.000 0.840 139 A HN 0.808 nan 8.150 nan 0.000 0.468 140 E N -0.794 119.459 120.200 0.089 0.000 2.051 140 E HA -0.217 4.134 4.350 0.002 0.000 0.192 140 E C 1.784 178.488 176.600 0.173 0.000 0.991 140 E CA 1.574 58.038 56.400 0.107 0.000 0.799 140 E CB -0.496 29.264 29.700 0.100 0.000 0.748 140 E HN 0.677 nan 8.360 nan 0.000 0.449 141 Y N 1.675 122.020 120.300 0.075 0.000 2.128 141 Y HA -0.196 4.355 4.550 0.001 0.000 0.284 141 Y C 1.794 177.766 175.900 0.120 0.000 1.154 141 Y CA 1.307 59.473 58.100 0.111 0.000 1.149 141 Y CB -0.452 38.119 38.460 0.185 0.000 0.976 141 Y HN -0.009 nan 8.280 nan 0.000 0.505 142 I N 0.312 120.833 120.570 -0.082 0.000 2.657 142 I HA -0.283 3.888 4.170 0.002 0.000 0.261 142 I C 2.424 178.518 176.117 -0.039 0.000 1.212 142 I CA 1.501 62.700 61.300 -0.168 0.000 1.453 142 I CB -0.750 37.179 38.000 -0.118 0.000 1.092 142 I HN 0.343 nan 8.210 nan 0.000 0.452 143 S N 0.988 116.700 115.700 0.020 0.000 2.404 143 S HA -0.037 4.434 4.470 0.002 0.000 0.223 143 S C 1.835 176.469 174.600 0.056 0.000 1.040 143 S CA 0.160 58.389 58.200 0.048 0.000 0.957 143 S CB -0.236 62.999 63.200 0.058 0.000 0.826 143 S HN 0.388 nan 8.310 nan 0.000 0.491 144 K N 1.035 121.485 120.400 0.083 0.000 2.525 144 K HA 0.241 4.562 4.320 0.002 0.000 0.192 144 K C 1.811 178.471 176.600 0.099 0.000 1.029 144 K CA 0.498 56.846 56.287 0.102 0.000 1.029 144 K CB -0.369 32.225 32.500 0.156 0.000 0.814 144 K HN 0.462 nan 8.250 nan 0.000 0.503 145 M N 0.211 119.846 119.600 0.058 0.000 2.195 145 M HA -0.177 4.304 4.480 0.002 0.000 0.260 145 M C 1.728 178.095 176.300 0.112 0.000 1.066 145 M CA 1.553 56.899 55.300 0.077 0.000 1.089 145 M CB -0.775 31.867 32.600 0.071 0.000 1.377 145 M HN 0.074 nan 8.290 nan 0.000 0.411 146 T N 0.065 114.661 114.554 0.070 0.000 2.857 146 T HA -0.043 4.308 4.350 0.002 0.000 0.266 146 T C 1.012 175.713 174.700 0.002 0.000 1.048 146 T CA 0.918 63.026 62.100 0.014 0.000 1.139 146 T CB -0.282 68.439 68.868 -0.244 0.000 0.874 146 T HN 0.401 nan 8.240 nan 0.000 0.455 147 T N 3.610 118.171 114.554 0.011 0.000 2.802 147 T HA 0.094 4.445 4.350 0.002 0.000 0.305 147 T C 0.582 175.301 174.700 0.032 0.000 1.053 147 T CA -0.231 61.882 62.100 0.022 0.000 1.058 147 T CB 0.054 68.946 68.868 0.041 0.000 0.988 147 T HN 0.650 nan 8.240 nan 0.000 0.539 148 N N -0.016 118.698 118.700 0.024 0.000 2.678 148 N HA -0.149 4.591 4.740 0.002 0.000 0.268 148 N C -2.210 173.289 175.510 -0.018 0.000 1.010 148 N CA 0.040 53.099 53.050 0.015 0.000 0.784 148 N CB -1.345 37.161 38.487 0.031 0.000 0.905 148 N HN 0.399 nan 8.380 nan 0.000 0.552 149 P HA 0.177 nan 4.420 nan 0.000 0.291 149 P C 1.008 178.172 177.300 -0.225 0.000 1.287 149 P CA -0.140 62.837 63.100 -0.206 0.000 0.767 149 P CB 0.664 32.143 31.700 -0.369 0.000 1.290 150 I N -4.386 115.978 120.570 -0.343 0.000 4.845 150 I HA -0.026 4.145 4.170 0.002 0.000 0.376 150 I C 1.763 177.644 176.117 -0.392 0.000 1.188 150 I CA -0.017 61.045 61.300 -0.396 0.000 1.390 150 I CB -0.072 37.746 38.000 -0.303 0.000 1.939 150 I HN 0.126 nan 8.210 nan 0.000 0.641 151 Y N 3.216 123.234 120.300 -0.470 0.000 2.181 151 Y HA -0.289 4.261 4.550 0.001 0.000 0.284 151 Y C 2.304 178.112 175.900 -0.154 0.000 1.179 151 Y CA 1.849 59.789 58.100 -0.267 0.000 1.179 151 Y CB -0.106 38.212 38.460 -0.236 0.000 0.973 151 Y HN 0.130 nan 8.280 nan 0.000 0.519 152 E N -0.006 120.012 120.200 -0.303 0.000 2.095 152 E HA -0.249 4.102 4.350 0.002 0.000 0.212 152 E C 0.516 177.042 176.600 -0.123 0.000 1.044 152 E CA 2.047 58.328 56.400 -0.199 0.000 0.857 152 E CB -0.779 28.982 29.700 0.101 0.000 0.764 152 E HN 0.741 nan 8.360 nan 0.000 0.462 153 H N -1.172 117.792 119.070 -0.176 0.000 2.530 153 H HA 0.337 4.894 4.556 0.001 0.000 0.246 153 H C 1.066 176.317 175.328 -0.128 0.000 1.346 153 H CA -0.278 55.681 56.048 -0.147 0.000 1.424 153 H CB -0.414 29.272 29.762 -0.128 0.000 1.445 153 H HN 0.162 nan 8.280 nan 0.000 0.511 154 I N -1.160 119.355 120.570 -0.091 0.000 4.398 154 I HA 0.604 4.774 4.170 0.002 0.000 0.310 154 I C 0.536 176.674 176.117 0.035 0.000 1.232 154 I CA -0.195 61.069 61.300 -0.061 0.000 1.312 154 I CB 1.313 39.331 38.000 0.030 0.000 1.347 154 I HN 0.526 nan 8.210 nan 0.000 0.454 155 G N -0.133 108.711 108.800 0.074 0.000 2.238 155 G HA2 0.267 4.227 3.960 0.002 0.000 0.276 155 G HA3 0.267 4.227 3.960 0.002 0.000 0.276 155 G C -0.587 174.489 174.900 0.293 0.000 1.744 155 G CA -0.386 44.783 45.100 0.116 0.000 0.912 155 G HN 0.227 nan 8.290 nan 0.000 0.744 156 Y N -1.918 118.399 120.300 0.029 0.000 4.776 156 Y HA -0.368 4.183 4.550 0.001 0.000 0.268 156 Y C 2.224 178.144 175.900 0.034 0.000 0.987 156 Y CA 1.976 60.097 58.100 0.036 0.000 1.944 156 Y CB -1.570 36.928 38.460 0.064 0.000 1.281 156 Y HN 1.687 nan 8.280 nan 0.000 0.480 157 A N -1.052 121.844 122.820 0.127 0.000 2.465 157 A HA 0.528 4.849 4.320 0.002 0.000 0.255 157 A C 1.401 178.958 177.584 -0.045 0.000 1.274 157 A CA 1.002 53.063 52.037 0.040 0.000 0.920 157 A CB 0.005 18.985 19.000 -0.033 0.000 1.033 157 A HN 0.414 nan 8.150 nan 0.000 0.516 158 T N -1.603 112.924 114.554 -0.046 0.000 3.236 158 T HA 0.279 4.630 4.350 0.002 0.000 0.265 158 T C 0.666 175.305 174.700 -0.102 0.000 0.912 158 T CA -0.011 62.043 62.100 -0.077 0.000 0.946 158 T CB 0.014 68.833 68.868 -0.081 0.000 1.241 158 T HN 0.093 nan 8.240 nan 0.000 0.513 159 L N 0.728 121.859 121.223 -0.154 0.000 2.731 159 L HA 0.591 4.932 4.340 0.002 0.000 0.199 159 L C 0.486 177.287 176.870 -0.115 0.000 1.976 159 L CA -0.773 53.952 54.840 -0.192 0.000 2.802 159 L CB -0.523 41.319 42.059 -0.362 0.000 2.882 159 L HN 0.165 nan 8.230 nan 0.000 0.651 160 L N 0.697 121.843 121.223 -0.128 0.000 0.628 160 L HA -0.267 4.074 4.340 0.002 0.000 0.357 160 L C -0.190 176.693 176.870 0.022 0.000 1.003 160 L CA 0.902 55.754 54.840 0.021 0.000 1.222 160 L CB -0.186 41.998 42.059 0.209 0.000 0.017 160 L HN 0.945 nan 8.230 nan 0.000 0.108 210 E N 2.270 122.478 120.200 0.013 0.000 7.594 210 E HA -0.134 4.217 4.350 0.002 0.000 0.456 210 E C -1.369 175.173 176.600 -0.096 0.000 0.371 210 E CA 0.944 57.311 56.400 -0.055 0.000 0.673 210 E CB 0.008 29.648 29.700 -0.100 0.000 0.967 210 E HN 0.219 nan 8.360 nan 0.000 0.264 211 K N 2.567 122.937 120.400 -0.050 0.000 2.622 211 K HA 0.171 4.492 4.320 0.002 0.000 0.263 211 K C -1.164 175.379 176.600 -0.095 0.000 0.947 211 K CA 0.165 56.408 56.287 -0.075 0.000 0.885 211 K CB 1.262 33.733 32.500 -0.049 0.000 1.362 211 K HN 0.623 nan 8.250 nan 0.000 0.413 212 T N 0.379 114.871 114.554 -0.103 0.000 2.913 212 T HA 0.434 4.785 4.350 0.002 0.000 0.287 212 T C 0.257 174.833 174.700 -0.207 0.000 1.008 212 T CA -0.515 61.527 62.100 -0.097 0.000 1.067 212 T CB 0.825 69.663 68.868 -0.051 0.000 0.996 212 T HN 0.398 nan 8.240 nan 0.000 0.513 213 H N 2.312 121.248 119.070 -0.224 0.000 2.604 213 H HA 0.211 4.768 4.556 0.002 0.000 0.306 213 H C 0.254 175.355 175.328 -0.379 0.000 1.075 213 H CA -0.138 55.637 56.048 -0.455 0.000 1.357 213 H CB 0.662 29.820 29.762 -1.007 0.000 1.426 213 H HN 0.760 nan 8.280 nan 0.000 0.470 214 N N 5.231 123.825 118.700 -0.176 0.000 3.303 214 N HA 0.003 4.744 4.740 0.002 0.000 0.304 214 N C -0.372 175.131 175.510 -0.012 0.000 1.302 214 N CA -0.425 52.584 53.050 -0.069 0.000 1.213 214 N CB -0.055 38.401 38.487 -0.052 0.000 1.481 214 N HN 0.196 nan 8.380 nan 0.000 0.546 215 F N 1.528 121.509 119.950 0.053 0.000 2.589 215 F HA 0.129 4.657 4.527 0.002 0.000 0.352 215 F C 0.806 176.597 175.800 -0.015 0.000 1.168 215 F CA 0.367 58.376 58.000 0.015 0.000 1.353 215 F CB 0.533 39.517 39.000 -0.026 0.000 1.116 215 F HN 0.120 nan 8.300 nan 0.000 0.608 216 K N 0.879 121.418 120.400 0.232 0.000 2.543 216 K HA 0.355 4.676 4.320 0.002 0.000 0.255 216 K C -1.440 175.166 176.600 0.010 0.000 0.934 216 K CA -0.990 55.339 56.287 0.071 0.000 0.810 216 K CB 2.818 35.340 32.500 0.037 0.000 1.315 216 K HN 0.348 nan 8.250 nan 0.000 0.433 217 V N 3.190 123.062 119.914 -0.070 0.000 2.901 217 V HA 0.024 4.145 4.120 0.002 0.000 0.307 217 V C -0.510 175.498 176.094 -0.142 0.000 1.084 217 V CA 0.865 63.088 62.300 -0.128 0.000 1.184 217 V CB 0.447 32.170 31.823 -0.166 0.000 0.941 217 V HN 0.722 nan 8.190 nan 0.000 0.493 218 H N 2.913 121.761 119.070 -0.371 0.000 3.038 218 H HA 0.374 4.931 4.556 0.001 0.000 0.362 218 H C -0.998 173.870 175.328 -0.766 0.000 1.167 218 H CA -0.505 55.216 56.048 -0.545 0.000 1.197 218 H CB 2.045 31.418 29.762 -0.648 0.000 1.840 218 H HN 0.598 nan 8.280 nan 0.000 0.540 219 T N 6.035 120.291 114.554 -0.497 0.000 2.753 219 T HA 0.298 4.649 4.350 0.002 0.000 0.297 219 T C 0.005 174.574 174.700 -0.218 0.000 0.981 219 T CA -0.309 61.584 62.100 -0.345 0.000 0.956 219 T CB -0.541 68.159 68.868 -0.280 0.000 0.936 219 T HN 0.217 nan 8.240 nan 0.000 0.463 220 F N 2.809 122.743 119.950 -0.026 0.000 2.427 220 F HA 0.357 4.885 4.527 0.001 0.000 0.352 220 F C 1.384 177.072 175.800 -0.187 0.000 1.100 220 F CA -0.806 57.037 58.000 -0.261 0.000 1.191 220 F CB 0.724 39.370 39.000 -0.591 0.000 1.128 220 F HN 0.207 nan 8.300 nan 0.000 0.533 221 R N 2.839 123.358 120.500 0.031 0.000 2.369 221 R HA 0.572 4.913 4.340 0.002 0.000 0.310 221 R C -0.253 176.136 176.300 0.148 0.000 1.141 221 R CA -0.604 55.538 56.100 0.070 0.000 1.116 221 R CB 0.812 31.147 30.300 0.059 0.000 1.135 221 R HN 0.923 nan 8.270 nan 0.000 0.529 222 G N 3.036 111.957 108.800 0.202 0.000 2.535 222 G HA2 -0.094 3.867 3.960 0.002 0.000 0.662 222 G HA3 -0.094 3.867 3.960 0.002 0.000 0.662 222 G C -3.099 172.091 174.900 0.484 0.000 1.417 222 G CA -1.368 43.928 45.100 0.326 0.000 0.866 222 G HN 0.149 nan 8.290 nan 0.000 0.647 223 P HA 0.287 nan 4.420 nan 0.000 0.263 223 P C -0.368 177.117 177.300 0.308 0.000 1.195 223 P CA 0.481 63.852 63.100 0.451 0.000 0.762 223 P CB 0.290 32.288 31.700 0.498 0.000 0.799 224 H N 1.680 120.569 119.070 -0.303 0.000 2.747 224 H HA 0.621 5.178 4.556 0.001 0.000 0.371 224 H C -0.867 173.920 175.328 -0.902 0.000 1.161 224 H CA -0.183 55.543 56.048 -0.536 0.000 1.167 224 H CB 0.786 30.019 29.762 -0.883 0.000 1.732 224 H HN 0.404 nan 8.280 nan 0.000 0.544 225 W N 0.129 121.216 121.300 -0.354 0.000 2.761 225 W HA 0.426 5.087 4.660 0.001 0.000 0.340 225 W C -0.293 176.054 176.519 -0.287 0.000 1.072 225 W CA -1.170 56.011 57.345 -0.273 0.000 1.215 225 W CB 0.822 30.033 29.460 -0.414 0.000 1.420 225 W HN 0.574 nan 8.180 nan 0.000 0.519 226 C N 2.992 122.236 119.300 -0.094 0.000 2.662 226 C HA 0.049 4.510 4.460 0.002 0.000 0.402 226 C C 1.507 176.587 174.990 0.151 0.000 1.397 226 C CA 0.040 58.962 59.018 -0.160 0.000 1.575 226 C CB -1.108 26.280 27.740 -0.588 0.000 2.406 226 C HN 0.819 nan 8.230 nan 0.000 0.609 227 E N 3.118 123.415 120.200 0.161 0.000 2.527 227 E HA -0.052 4.299 4.350 0.002 0.000 0.204 227 E C 0.384 177.143 176.600 0.265 0.000 1.132 227 E CA 0.847 57.431 56.400 0.308 0.000 0.905 227 E CB -0.093 29.755 29.700 0.246 0.000 0.875 227 E HN 0.931 nan 8.360 nan 0.000 0.548 228 Y N -1.449 118.878 120.300 0.045 0.000 2.891 228 Y HA 0.025 4.575 4.550 0.001 0.000 0.228 228 Y C 1.879 177.820 175.900 0.068 0.000 1.000 228 Y CA 0.508 58.619 58.100 0.018 0.000 1.491 228 Y CB -0.274 38.125 38.460 -0.101 0.000 1.394 228 Y HN 0.224 nan 8.280 nan 0.000 0.477 229 C N 1.945 121.355 119.300 0.183 0.000 2.573 229 C HA 0.656 5.117 4.460 0.002 0.000 0.273 229 C C 1.456 176.540 174.990 0.157 0.000 1.346 229 C CA -0.217 58.875 59.018 0.122 0.000 1.702 229 C CB -1.733 26.131 27.740 0.207 0.000 1.751 229 C HN 0.776 nan 8.230 nan 0.000 0.583 230 A N 1.296 124.248 122.820 0.220 0.000 2.624 230 A HA -0.214 4.106 4.320 0.002 0.000 0.302 230 A C 0.183 178.101 177.584 0.556 0.000 1.504 230 A CA 1.384 53.699 52.037 0.462 0.000 0.804 230 A CB -2.229 16.872 19.000 0.167 0.000 1.020 230 A HN 0.877 nan 8.150 nan 0.000 0.444 231 N N -1.524 117.422 118.700 0.411 0.000 2.457 231 N HA 0.643 5.384 4.740 0.002 0.000 0.290 231 N C -0.482 175.341 175.510 0.523 0.000 1.232 231 N CA -0.634 52.738 53.050 0.537 0.000 0.852 231 N CB 0.778 39.531 38.487 0.444 0.000 1.313 231 N HN 0.262 nan 8.380 nan 0.000 0.522 232 F N 1.680 121.866 119.950 0.393 0.000 2.578 232 F HA 0.181 4.709 4.527 0.001 0.000 0.376 232 F C 0.525 176.423 175.800 0.163 0.000 1.085 232 F CA 0.113 58.071 58.000 -0.071 0.000 1.260 232 F CB 0.151 39.081 39.000 -0.117 0.000 1.095 232 F HN 0.290 nan 8.300 nan 0.000 0.573 233 M N 8.257 127.327 119.600 -0.883 0.000 2.435 233 M HA 0.113 4.594 4.480 0.002 0.000 0.344 233 M C -0.905 174.573 176.300 -1.371 0.000 1.329 233 M CA -0.542 54.292 55.300 -0.776 0.000 1.320 233 M CB -0.128 32.173 32.600 -0.498 0.000 1.309 233 M HN 0.706 nan 8.290 nan 0.000 0.451 234 W N 2.662 123.355 121.300 -1.010 0.000 2.086 234 W HA 0.736 5.397 4.660 0.002 0.000 0.355 234 W C 0.277 176.581 176.519 -0.358 0.000 1.313 234 W CA 0.125 57.055 57.345 -0.691 0.000 1.358 234 W CB 0.243 29.556 29.460 -0.245 0.000 1.166 234 W HN 0.820 nan 8.180 nan 0.000 0.630 235 G N 0.231 109.051 108.800 0.032 0.000 2.576 235 G HA2 -0.181 3.780 3.960 0.002 0.000 0.686 235 G HA3 -0.181 3.780 3.960 0.002 0.000 0.686 235 G C -0.669 174.204 174.900 -0.044 0.000 1.242 235 G CA -0.417 44.667 45.100 -0.026 0.000 0.819 235 G HN 1.283 nan 8.290 nan 0.000 0.655 236 L N 0.680 121.882 121.223 -0.035 0.000 2.209 236 L HA 0.544 4.885 4.340 0.002 0.000 0.207 236 L C 1.950 178.785 176.870 -0.059 0.000 1.094 236 L CA 1.764 56.584 54.840 -0.032 0.000 0.790 236 L CB -0.055 41.985 42.059 -0.032 0.000 0.932 236 L HN 0.694 nan 8.230 nan 0.000 0.447 237 I N -2.864 117.650 120.570 -0.094 0.000 5.008 237 I HA 0.127 4.298 4.170 0.002 0.000 0.374 237 I C 1.884 177.906 176.117 -0.158 0.000 1.184 237 I CA 0.664 61.892 61.300 -0.119 0.000 1.455 237 I CB 0.315 38.251 38.000 -0.107 0.000 1.902 237 I HN 0.085 nan 8.210 nan 0.000 0.629 238 A N 0.902 123.624 122.820 -0.163 0.000 1.829 238 A HA -0.178 4.143 4.320 0.002 0.000 0.216 238 A C 1.357 178.794 177.584 -0.245 0.000 1.207 238 A CA 2.345 54.261 52.037 -0.201 0.000 0.622 238 A CB -0.316 18.550 19.000 -0.224 0.000 0.846 238 A HN 0.574 nan 8.150 nan 0.000 0.447 239 Q N -2.847 116.776 119.800 -0.294 0.000 1.684 239 Q HA -0.190 4.151 4.340 0.002 0.000 0.314 239 Q C 0.702 176.558 176.000 -0.240 0.000 1.179 239 Q CA 2.260 57.925 55.803 -0.231 0.000 0.952 239 Q CB -2.178 26.516 28.738 -0.074 0.000 2.325 239 Q HN 1.848 nan 8.270 nan 0.000 0.624 240 G N -0.842 107.906 108.800 -0.087 0.000 2.450 240 G HA2 0.562 4.522 3.960 0.002 0.000 0.273 240 G HA3 0.562 4.522 3.960 0.002 0.000 0.273 240 G C -1.281 173.578 174.900 -0.068 0.000 1.221 240 G CA 0.179 45.237 45.100 -0.071 0.000 0.900 240 G HN 1.121 nan 8.290 nan 0.000 0.483 241 V N -2.137 117.746 119.914 -0.052 0.000 2.769 241 V HA 0.911 5.032 4.120 0.002 0.000 0.312 241 V C -0.344 175.824 176.094 0.122 0.000 1.061 241 V CA -1.085 61.189 62.300 -0.043 0.000 0.931 241 V CB 1.874 33.593 31.823 -0.174 0.000 1.010 241 V HN 0.955 nan 8.190 nan 0.000 0.433 242 R N 3.159 123.760 120.500 0.168 0.000 2.352 242 R HA 0.463 4.803 4.340 0.002 0.000 0.304 242 R C -0.192 176.264 176.300 0.260 0.000 1.104 242 R CA -0.337 55.895 56.100 0.220 0.000 0.991 242 R CB 0.838 31.178 30.300 0.068 0.000 1.140 242 R HN 1.186 nan 8.270 nan 0.000 0.540 243 C N 2.883 122.398 119.300 0.357 0.000 2.430 243 C HA -0.037 4.424 4.460 0.002 0.000 0.393 243 C C 1.460 176.517 174.990 0.112 0.000 1.414 243 C CA 0.417 59.539 59.018 0.174 0.000 1.606 243 C CB 0.188 27.966 27.740 0.063 0.000 2.562 243 C HN 0.976 nan 8.230 nan 0.000 0.593 244 S N 2.476 118.212 115.700 0.060 0.000 2.458 244 S HA -0.030 4.441 4.470 0.002 0.000 0.223 244 S C 1.138 175.750 174.600 0.020 0.000 1.019 244 S CA 1.378 59.603 58.200 0.043 0.000 0.937 244 S CB -0.119 63.095 63.200 0.022 0.000 0.788 244 S HN 0.897 nan 8.310 nan 0.000 0.511 245 D N 0.895 121.290 120.400 -0.008 0.000 2.214 245 D HA -0.015 4.625 4.640 0.002 0.000 0.217 245 D C 2.134 178.428 176.300 -0.010 0.000 0.973 245 D CA 1.154 55.138 54.000 -0.026 0.000 0.880 245 D CB -0.242 40.516 40.800 -0.070 0.000 1.031 245 D HN 0.536 nan 8.370 nan 0.000 0.468 246 C N -0.210 119.083 119.300 -0.012 0.000 2.576 246 C HA 0.549 5.010 4.460 0.002 0.000 0.267 246 C C 2.007 177.048 174.990 0.086 0.000 1.364 246 C CA 0.339 59.379 59.018 0.035 0.000 1.723 246 C CB -0.861 26.907 27.740 0.047 0.000 1.778 246 C HN 0.486 nan 8.230 nan 0.000 0.572 247 G N 0.535 109.389 108.800 0.089 0.000 2.184 247 G HA2 -0.278 3.683 3.960 0.002 0.000 0.264 247 G HA3 -0.278 3.683 3.960 0.002 0.000 0.264 247 G C -0.004 174.976 174.900 0.133 0.000 0.975 247 G CA 0.453 45.613 45.100 0.100 0.000 0.642 247 G HN 0.766 nan 8.290 nan 0.000 0.536 248 L N 1.166 122.491 121.223 0.169 0.000 2.489 248 L HA 0.371 4.712 4.340 0.002 0.000 0.285 248 L C 0.337 177.323 176.870 0.193 0.000 1.259 248 L CA 0.487 55.437 54.840 0.183 0.000 0.828 248 L CB 0.211 42.382 42.059 0.187 0.000 1.094 248 L HN 0.391 nan 8.230 nan 0.000 0.524 249 N N 2.329 121.118 118.700 0.148 0.000 2.519 249 N HA 0.559 5.300 4.740 0.002 0.000 0.291 249 N C -1.447 174.073 175.510 0.018 0.000 1.107 249 N CA -0.347 52.779 53.050 0.128 0.000 0.904 249 N CB 1.988 40.496 38.487 0.036 0.000 1.500 249 N HN 0.484 nan 8.380 nan 0.000 0.510 250 V N -1.459 118.448 119.914 -0.012 0.000 3.203 250 V HA 0.510 4.630 4.120 0.002 0.000 0.305 250 V C -0.234 175.792 176.094 -0.113 0.000 1.361 250 V CA -0.884 61.342 62.300 -0.124 0.000 1.066 250 V CB 1.560 33.282 31.823 -0.168 0.000 1.085 250 V HN 0.633 nan 8.190 nan 0.000 0.456 251 H N 0.139 119.095 119.070 -0.191 0.000 2.836 251 H HA 0.192 4.749 4.556 0.002 0.000 0.368 251 H C 1.123 176.263 175.328 -0.313 0.000 1.164 251 H CA 0.576 56.474 56.048 -0.249 0.000 1.425 251 H CB 1.170 30.816 29.762 -0.193 0.000 1.414 251 H HN 0.849 nan 8.280 nan 0.000 0.614 252 K N 1.499 121.787 120.400 -0.188 0.000 1.991 252 K HA -0.254 4.067 4.320 0.002 0.000 0.212 252 K C 1.650 178.107 176.600 -0.238 0.000 1.049 252 K CA 1.866 58.005 56.287 -0.247 0.000 0.932 252 K CB 0.058 32.422 32.500 -0.225 0.000 0.717 252 K HN 0.559 nan 8.250 nan 0.000 0.441 253 Q N 0.831 120.536 119.800 -0.159 0.000 1.935 253 Q HA -0.214 4.127 4.340 0.002 0.000 0.212 253 Q C 2.396 178.316 176.000 -0.133 0.000 1.008 253 Q CA 2.299 58.041 55.803 -0.102 0.000 0.868 253 Q CB -1.228 27.503 28.738 -0.011 0.000 0.946 253 Q HN 0.442 nan 8.270 nan 0.000 0.418 254 C N 0.613 119.860 119.300 -0.088 0.000 2.400 254 C HA -0.265 4.196 4.460 0.002 0.000 0.278 254 C C 2.772 177.473 174.990 -0.483 0.000 1.183 254 C CA 1.150 60.009 59.018 -0.266 0.000 1.837 254 C CB -1.592 26.002 27.740 -0.242 0.000 2.129 254 C HN 0.541 nan 8.230 nan 0.000 0.485 255 S N 0.401 115.796 115.700 -0.508 0.000 2.402 255 S HA -0.195 4.276 4.470 0.002 0.000 0.233 255 S C 1.888 176.306 174.600 -0.304 0.000 1.030 255 S CA 1.321 59.115 58.200 -0.676 0.000 1.003 255 S CB -0.180 62.434 63.200 -0.977 0.000 0.813 255 S HN 0.651 nan 8.310 nan 0.000 0.477 256 K N 0.932 121.153 120.400 -0.298 0.000 2.057 256 K HA -0.024 4.297 4.320 0.002 0.000 0.206 256 K C 1.731 178.146 176.600 -0.308 0.000 1.050 256 K CA 1.171 57.287 56.287 -0.284 0.000 0.935 256 K CB -0.572 31.697 32.500 -0.384 0.000 0.715 256 K HN 0.549 nan 8.250 nan 0.000 0.439 257 H N -0.108 118.835 119.070 -0.211 0.000 2.535 257 H HA 0.034 4.591 4.556 0.001 0.000 0.273 257 H C 0.470 175.686 175.328 -0.186 0.000 0.983 257 H CA 0.059 56.005 56.048 -0.170 0.000 1.238 257 H CB 0.015 29.683 29.762 -0.157 0.000 1.412 257 H HN -0.109 nan 8.280 nan 0.000 0.562 258 V N 3.946 123.700 119.914 -0.266 0.000 2.446 258 V HA 0.124 4.245 4.120 0.002 0.000 0.276 258 V C -2.042 174.135 176.094 0.138 0.000 1.030 258 V CA -1.433 60.812 62.300 -0.092 0.000 1.033 258 V CB 0.914 32.583 31.823 -0.257 0.000 0.993 258 V HN 0.033 nan 8.190 nan 0.000 0.477 259 P HA 0.084 nan 4.420 nan 0.000 0.270 259 P C 0.727 178.191 177.300 0.273 0.000 1.221 259 P CA -0.017 63.241 63.100 0.264 0.000 0.788 259 P CB 0.499 32.383 31.700 0.308 0.000 0.904 260 N N 1.091 119.920 118.700 0.214 0.000 2.022 260 N HA -0.139 4.602 4.740 0.002 0.000 0.195 260 N C 0.831 176.471 175.510 0.216 0.000 1.063 260 N CA 1.761 54.931 53.050 0.201 0.000 0.851 260 N CB -0.841 37.703 38.487 0.094 0.000 1.050 260 N HN 0.682 nan 8.380 nan 0.000 0.425 261 D N 0.367 120.865 120.400 0.164 0.000 4.078 261 D HA -0.404 4.237 4.640 0.002 0.000 0.196 261 D C 0.764 177.111 176.300 0.077 0.000 0.717 261 D CA 1.809 55.905 54.000 0.161 0.000 0.950 261 D CB -1.328 39.612 40.800 0.234 0.000 0.423 261 D HN 0.641 nan 8.370 nan 0.000 0.373 262 C N -0.018 119.361 119.300 0.132 0.000 0.172 262 C HA -0.112 4.349 4.460 0.002 0.000 0.018 262 C C -0.606 174.367 174.990 -0.028 0.000 0.172 262 C CA 0.903 59.884 59.018 -0.062 0.000 0.511 262 C CB -1.604 25.674 27.740 -0.770 0.000 3.211 262 C HN 0.595 nan 8.230 nan 0.000 1.117 263 Q N 6.473 126.283 119.800 0.017 0.000 2.771 263 Q HA 0.275 4.615 4.340 0.002 0.000 0.247 263 Q C -1.457 174.551 176.000 0.012 0.000 0.986 263 Q CA -1.490 54.328 55.803 0.025 0.000 0.713 263 Q CB 1.670 30.442 28.738 0.056 0.000 1.241 263 Q HN 0.743 nan 8.270 nan 0.000 0.488 264 P HA -0.248 nan 4.420 nan 0.000 0.224 264 P C 0.370 177.673 177.300 0.004 0.000 1.138 264 P CA 1.496 64.587 63.100 -0.016 0.000 0.780 264 P CB 0.314 31.995 31.700 -0.032 0.000 0.755 265 D N -1.084 119.323 120.400 0.012 0.000 2.389 265 D HA -0.028 4.613 4.640 0.002 0.000 0.206 265 D C 1.545 177.858 176.300 0.022 0.000 1.055 265 D CA -0.153 53.856 54.000 0.015 0.000 0.856 265 D CB -0.785 40.022 40.800 0.012 0.000 0.957 265 D HN 0.161 nan 8.370 nan 0.000 0.509 266 L N 0.615 121.858 121.223 0.032 0.000 2.645 266 L HA 0.153 4.494 4.340 0.002 0.000 0.235 266 L C 1.860 178.744 176.870 0.023 0.000 1.150 266 L CA 0.468 55.331 54.840 0.039 0.000 0.911 266 L CB -0.308 41.794 42.059 0.072 0.000 1.077 266 L HN -0.112 nan 8.230 nan 0.000 0.438 267 K N -0.888 119.526 120.400 0.023 0.000 2.276 267 K HA 0.054 4.375 4.320 0.002 0.000 0.198 267 K C 1.825 178.435 176.600 0.016 0.000 1.052 267 K CA 0.012 56.314 56.287 0.024 0.000 0.984 267 K CB 0.133 32.651 32.500 0.031 0.000 0.836 267 K HN 0.226 nan 8.250 nan 0.000 0.490 268 R N 0.904 121.413 120.500 0.015 0.000 2.397 268 R HA -0.051 4.290 4.340 0.002 0.000 0.213 268 R C 1.786 178.094 176.300 0.013 0.000 1.102 268 R CA 0.475 56.585 56.100 0.017 0.000 1.040 268 R CB -0.202 30.108 30.300 0.018 0.000 0.844 268 R HN 0.318 nan 8.270 nan 0.000 0.478 269 I N 0.880 121.447 120.570 -0.006 0.000 2.130 269 I HA -0.214 3.956 4.170 0.002 0.000 0.232 269 I C 0.224 176.339 176.117 -0.004 0.000 1.064 269 I CA 1.072 62.353 61.300 -0.032 0.000 1.338 269 I CB 0.030 37.951 38.000 -0.131 0.000 1.084 269 I HN 0.109 nan 8.210 nan 0.000 0.404 270 K N 1.959 122.359 120.400 -0.001 0.000 5.379 270 K HA -0.116 4.205 4.320 0.002 0.000 0.486 270 K C -0.766 175.870 176.600 0.060 0.000 1.185 270 K CA 0.118 56.432 56.287 0.045 0.000 1.355 270 K CB -1.088 31.456 32.500 0.073 0.000 1.722 270 K HN 0.325 nan 8.250 nan 0.000 0.399 271 K N 1.002 121.423 120.400 0.034 0.000 2.401 271 K HA 0.115 4.436 4.320 0.002 0.000 0.278 271 K C 1.500 178.183 176.600 0.138 0.000 1.018 271 K CA 0.173 56.499 56.287 0.065 0.000 0.981 271 K CB 1.021 33.545 32.500 0.040 0.000 0.933 271 K HN 0.380 nan 8.250 nan 0.000 0.477 272 V N 0.178 120.210 119.914 0.198 0.000 3.307 272 V HA 0.136 4.257 4.120 0.002 0.000 0.244 272 V C 0.129 176.328 176.094 0.175 0.000 1.196 272 V CA 0.128 62.536 62.300 0.180 0.000 1.132 272 V CB -0.298 31.619 31.823 0.156 0.000 0.875 272 V HN 0.549 nan 8.190 nan 0.000 0.468 273 Y N 0.105 120.468 120.300 0.105 0.000 2.393 273 Y HA 0.488 5.038 4.550 0.001 0.000 0.338 273 Y C 1.058 176.968 175.900 0.016 0.000 1.029 273 Y CA 0.782 58.906 58.100 0.041 0.000 1.239 273 Y CB 0.756 39.280 38.460 0.107 0.000 1.170 273 Y HN 0.430 nan 8.280 nan 0.000 0.515 274 C N 0.475 119.763 119.300 -0.020 0.000 5.920 274 C HA -0.192 4.269 4.460 0.002 0.000 0.204 274 C C 0.598 175.468 174.990 -0.200 0.000 1.107 274 C CA -0.467 58.571 59.018 0.033 0.000 1.028 274 C CB -2.061 25.875 27.740 0.327 0.000 2.177 274 C HN 0.976 nan 8.230 nan 0.000 0.668 275 C N 1.272 120.465 119.300 -0.178 0.000 2.370 275 C HA 0.666 5.127 4.460 0.002 0.000 0.354 275 C C 0.403 175.297 174.990 -0.160 0.000 1.218 275 C CA -0.558 58.327 59.018 -0.221 0.000 2.154 275 C CB 0.692 28.334 27.740 -0.164 0.000 2.391 275 C HN 0.645 nan 8.230 nan 0.000 0.540 276 D N 0.863 121.197 120.400 -0.110 0.000 2.749 276 D HA -0.125 4.516 4.640 0.002 0.000 0.222 276 D C 0.722 177.047 176.300 0.041 0.000 1.131 276 D CA 0.156 54.159 54.000 0.005 0.000 0.845 276 D CB 0.469 41.339 40.800 0.117 0.000 1.196 276 D HN 0.638 nan 8.370 nan 0.000 0.503 277 L N 3.832 125.121 121.223 0.110 0.000 1.955 277 L HA -0.205 4.135 4.340 0.002 0.000 0.213 277 L C 2.454 179.381 176.870 0.095 0.000 1.072 277 L CA 2.616 57.546 54.840 0.150 0.000 0.755 277 L CB -1.246 41.015 42.059 0.337 0.000 0.888 277 L HN 0.763 nan 8.230 nan 0.000 0.432 278 T N -2.625 111.953 114.554 0.041 0.000 2.699 278 T HA -0.229 4.122 4.350 0.002 0.000 0.268 278 T C 1.763 176.495 174.700 0.053 0.000 1.036 278 T CA 1.977 64.078 62.100 0.001 0.000 1.147 278 T CB -1.100 67.739 68.868 -0.048 0.000 0.862 278 T HN 0.406 nan 8.240 nan 0.000 0.446 279 T N 2.646 117.249 114.554 0.082 0.000 2.674 279 T HA -0.005 4.346 4.350 0.002 0.000 0.265 279 T C 1.907 176.671 174.700 0.107 0.000 1.039 279 T CA 0.856 63.018 62.100 0.104 0.000 1.150 279 T CB -0.503 68.443 68.868 0.129 0.000 0.864 279 T HN 0.133 nan 8.240 nan 0.000 0.427 280 L N 1.607 122.897 121.223 0.112 0.000 1.989 280 L HA -0.096 4.245 4.340 0.002 0.000 0.211 280 L C 2.489 179.479 176.870 0.199 0.000 1.071 280 L CA 1.812 56.760 54.840 0.180 0.000 0.749 280 L CB -1.247 40.893 42.059 0.135 0.000 0.890 280 L HN 0.146 nan 8.230 nan 0.000 0.431 281 V N 0.560 120.540 119.914 0.110 0.000 2.233 281 V HA -0.341 3.780 4.120 0.002 0.000 0.247 281 V C 2.716 178.862 176.094 0.087 0.000 1.050 281 V CA 2.191 64.539 62.300 0.080 0.000 1.010 281 V CB -0.557 31.289 31.823 0.039 0.000 0.637 281 V HN 0.454 nan 8.190 nan 0.000 0.444 282 K N -0.251 120.189 120.400 0.067 0.000 2.074 282 K HA -0.226 4.094 4.320 0.002 0.000 0.209 282 K C 2.224 178.850 176.600 0.043 0.000 1.048 282 K CA 1.674 57.991 56.287 0.050 0.000 0.926 282 K CB -0.436 32.092 32.500 0.046 0.000 0.713 282 K HN 0.507 nan 8.250 nan 0.000 0.444 283 A N 0.667 123.513 122.820 0.044 0.000 1.930 283 A HA -0.148 4.172 4.320 0.002 0.000 0.217 283 A C 1.599 179.119 177.584 -0.108 0.000 1.175 283 A CA 1.224 53.242 52.037 -0.032 0.000 0.627 283 A CB -0.447 18.521 19.000 -0.053 0.000 0.815 283 A HN 0.311 nan 8.150 nan 0.000 0.443 284 H N -1.151 117.932 119.070 0.022 0.000 2.539 284 H HA 0.073 4.630 4.556 0.001 0.000 0.269 284 H C 0.053 175.384 175.328 0.005 0.000 0.980 284 H CA 0.454 56.510 56.048 0.014 0.000 1.152 284 H CB -0.200 29.566 29.762 0.007 0.000 1.407 284 H HN 0.705 nan 8.280 nan 0.000 0.564 285 N N 1.215 119.969 118.700 0.091 0.000 2.663 285 N HA -0.172 4.569 4.740 0.002 0.000 0.263 285 N C -0.544 174.993 175.510 0.046 0.000 1.109 285 N CA 0.645 53.727 53.050 0.053 0.000 0.701 285 N CB -0.498 38.012 38.487 0.038 0.000 0.879 285 N HN 0.481 nan 8.380 nan 0.000 0.550 286 T N -1.842 112.733 114.554 0.035 0.000 3.918 286 T HA 0.122 4.473 4.350 0.002 0.000 0.318 286 T C 0.537 175.220 174.700 -0.028 0.000 0.885 286 T CA 0.472 62.572 62.100 -0.001 0.000 0.947 286 T CB 0.397 69.254 68.868 -0.019 0.000 1.170 286 T HN 0.368 nan 8.240 nan 0.000 0.612 287 Q N 1.054 120.848 119.800 -0.010 0.000 1.914 287 Q HA -0.283 4.058 4.340 0.002 0.000 0.171 287 Q C -0.123 175.854 176.000 -0.038 0.000 2.928 287 Q CA 2.445 58.239 55.803 -0.015 0.000 0.246 287 Q CB -0.846 27.881 28.738 -0.018 0.000 0.256 287 Q HN 0.832 nan 8.270 nan 0.000 0.386 288 R N 0.163 120.603 120.500 -0.101 0.000 2.561 288 R HA 0.522 4.863 4.340 0.002 0.000 0.297 288 R C -2.654 173.521 176.300 -0.209 0.000 0.969 288 R CA -2.132 53.868 56.100 -0.167 0.000 0.879 288 R CB 1.629 31.739 30.300 -0.317 0.000 1.178 288 R HN -0.007 nan 8.270 nan 0.000 0.445 289 P HA -0.085 nan 4.420 nan 0.000 0.256 289 P C 0.537 177.581 177.300 -0.426 0.000 1.173 289 P CA 0.158 63.058 63.100 -0.334 0.000 0.768 289 P CB 0.426 31.835 31.700 -0.485 0.000 0.758 290 M N 2.924 122.315 119.600 -0.349 0.000 2.337 290 M HA -0.149 4.332 4.480 0.002 0.000 0.261 290 M C 1.118 177.228 176.300 -0.316 0.000 1.067 290 M CA 1.811 56.943 55.300 -0.280 0.000 1.074 290 M CB -1.775 30.697 32.600 -0.213 0.000 1.395 290 M HN 0.035 nan 8.290 nan 0.000 0.431 291 V N -0.084 119.476 119.914 -0.591 0.000 2.231 291 V HA -0.170 3.951 4.120 0.002 0.000 0.240 291 V C 2.522 178.209 176.094 -0.679 0.000 1.039 291 V CA 1.700 63.457 62.300 -0.905 0.000 0.998 291 V CB -0.831 30.108 31.823 -1.473 0.000 0.639 291 V HN 0.413 nan 8.190 nan 0.000 0.451 292 V N 0.555 119.958 119.914 -0.852 0.000 2.418 292 V HA -0.405 3.716 4.120 0.002 0.000 0.258 292 V C 2.098 178.061 176.094 -0.218 0.000 1.088 292 V CA 2.579 64.573 62.300 -0.511 0.000 1.091 292 V CB -0.829 30.707 31.823 -0.480 0.000 0.669 292 V HN 0.638 nan 8.190 nan 0.000 0.461 293 D N -0.748 119.488 120.400 -0.273 0.000 2.113 293 D HA -0.071 4.570 4.640 0.002 0.000 0.206 293 D C 2.098 178.378 176.300 -0.033 0.000 0.979 293 D CA 0.998 54.894 54.000 -0.172 0.000 0.862 293 D CB -0.110 40.548 40.800 -0.236 0.000 1.013 293 D HN 0.207 nan 8.370 nan 0.000 0.455 294 I N 0.914 121.478 120.570 -0.010 0.000 2.113 294 I HA -0.350 3.820 4.170 0.002 0.000 0.242 294 I C 2.595 178.784 176.117 0.121 0.000 1.064 294 I CA 0.890 62.245 61.300 0.091 0.000 1.320 294 I CB -1.406 36.736 38.000 0.237 0.000 1.028 294 I HN 0.275 nan 8.210 nan 0.000 0.406 295 C N 1.167 120.548 119.300 0.135 0.000 2.336 295 C HA -0.248 4.213 4.460 0.002 0.000 0.278 295 C C 2.891 177.966 174.990 0.142 0.000 1.172 295 C CA 1.284 60.396 59.018 0.156 0.000 1.779 295 C CB -1.040 26.752 27.740 0.086 0.000 1.986 295 C HN 0.424 nan 8.230 nan 0.000 0.430 296 I N 0.203 120.857 120.570 0.141 0.000 2.113 296 I HA -0.334 3.837 4.170 0.002 0.000 0.242 296 I C 2.700 178.869 176.117 0.087 0.000 1.057 296 I CA 2.275 63.665 61.300 0.150 0.000 1.314 296 I CB -0.790 37.304 38.000 0.157 0.000 1.022 296 I HN 0.440 nan 8.210 nan 0.000 0.408 297 R N 1.061 121.594 120.500 0.055 0.000 2.168 297 R HA -0.276 4.065 4.340 0.002 0.000 0.242 297 R C 2.315 178.646 176.300 0.052 0.000 1.123 297 R CA 2.325 58.445 56.100 0.034 0.000 0.928 297 R CB -0.304 30.017 30.300 0.035 0.000 0.873 297 R HN 0.324 nan 8.270 nan 0.000 0.434 298 E N 0.416 120.656 120.200 0.066 0.000 2.023 298 E HA -0.222 4.129 4.350 0.002 0.000 0.196 298 E C 2.178 178.817 176.600 0.065 0.000 1.003 298 E CA 1.787 58.225 56.400 0.063 0.000 0.809 298 E CB -0.381 29.361 29.700 0.069 0.000 0.755 298 E HN 0.499 nan 8.360 nan 0.000 0.449 299 I N 1.361 121.982 120.570 0.085 0.000 2.229 299 I HA -0.330 3.841 4.170 0.002 0.000 0.250 299 I C 2.298 178.447 176.117 0.054 0.000 1.096 299 I CA 1.448 62.790 61.300 0.071 0.000 1.358 299 I CB -0.238 37.831 38.000 0.114 0.000 1.047 299 I HN 0.180 nan 8.210 nan 0.000 0.422 300 E N 0.460 120.702 120.200 0.071 0.000 2.076 300 E HA -0.138 4.213 4.350 0.002 0.000 0.190 300 E C 2.357 178.984 176.600 0.046 0.000 0.979 300 E CA 1.035 57.474 56.400 0.065 0.000 0.807 300 E CB -0.156 29.597 29.700 0.088 0.000 0.761 300 E HN 0.520 nan 8.360 nan 0.000 0.454 301 A N 2.095 124.941 122.820 0.043 0.000 1.859 301 A HA -0.204 4.117 4.320 0.002 0.000 0.217 301 A C 1.831 179.432 177.584 0.029 0.000 1.198 301 A CA 1.387 53.445 52.037 0.035 0.000 0.629 301 A CB -0.359 18.661 19.000 0.034 0.000 0.830 301 A HN 0.037 nan 8.150 nan 0.000 0.446 302 R N -1.627 118.891 120.500 0.030 0.000 2.221 302 R HA 0.415 4.756 4.340 0.002 0.000 0.157 302 R C 1.255 177.565 176.300 0.016 0.000 0.876 302 R CA 0.037 56.150 56.100 0.023 0.000 1.500 302 R CB -0.777 29.539 30.300 0.026 0.000 1.353 302 R HN 0.344 nan 8.270 nan 0.000 0.598 303 G N 1.311 110.116 108.800 0.008 0.000 2.379 303 G HA2 -0.153 3.808 3.960 0.002 0.000 0.289 303 G HA3 -0.153 3.808 3.960 0.002 0.000 0.289 303 G C 0.438 175.328 174.900 -0.017 0.000 0.604 303 G CA 0.483 45.580 45.100 -0.004 0.000 2.090 303 G HN 0.306 nan 8.290 nan 0.000 0.522 304 L N 0.071 121.292 121.223 -0.004 0.000 2.375 304 L HA 0.166 4.507 4.340 0.002 0.000 0.215 304 L C 2.460 179.328 176.870 -0.004 0.000 1.108 304 L CA 0.817 55.654 54.840 -0.006 0.000 0.830 304 L CB 0.112 42.178 42.059 0.012 0.000 0.959 304 L HN 0.572 nan 8.230 nan 0.000 0.457 305 K N -1.577 118.825 120.400 0.004 0.000 2.440 305 K HA 0.187 4.508 4.320 0.002 0.000 0.206 305 K C 0.576 177.192 176.600 0.028 0.000 1.025 305 K CA -0.173 56.123 56.287 0.016 0.000 1.135 305 K CB 0.629 33.138 32.500 0.014 0.000 0.856 305 K HN -0.066 nan 8.250 nan 0.000 0.502 306 S N 1.799 117.506 115.700 0.012 0.000 2.593 306 S HA 0.027 4.498 4.470 0.002 0.000 0.269 306 S C -0.272 174.351 174.600 0.039 0.000 1.334 306 S CA -0.483 57.725 58.200 0.014 0.000 1.015 306 S CB 0.522 63.714 63.200 -0.014 0.000 0.912 306 S HN 0.339 nan 8.310 nan 0.000 0.541 307 E N 1.160 121.387 120.200 0.045 0.000 2.331 307 E HA 0.410 4.761 4.350 0.002 0.000 0.272 307 E C 0.888 177.496 176.600 0.013 0.000 1.036 307 E CA 0.010 56.453 56.400 0.072 0.000 0.864 307 E CB 0.573 30.276 29.700 0.005 0.000 1.035 307 E HN 0.977 nan 8.360 nan 0.000 0.408 308 G N 2.937 111.764 108.800 0.046 0.000 2.249 308 G HA2 -0.301 3.660 3.960 0.002 0.000 0.273 308 G HA3 -0.301 3.660 3.960 0.002 0.000 0.273 308 G C 0.250 175.156 174.900 0.010 0.000 1.036 308 G CA -0.169 44.943 45.100 0.019 0.000 0.824 308 G HN 0.479 nan 8.290 nan 0.000 0.504 309 L N -0.596 120.615 121.223 -0.020 0.000 2.640 309 L HA -0.023 4.318 4.340 0.002 0.000 0.280 309 L C 1.806 178.638 176.870 -0.063 0.000 1.229 309 L CA 1.404 56.148 54.840 -0.159 0.000 0.919 309 L CB -0.218 41.673 42.059 -0.281 0.000 1.168 309 L HN 0.647 nan 8.230 nan 0.000 0.496 310 Y N 0.314 120.657 120.300 0.072 0.000 4.929 310 Y HA -0.380 4.170 4.550 0.001 0.000 0.253 310 Y C 1.955 177.830 175.900 -0.041 0.000 0.946 310 Y CA 1.108 59.225 58.100 0.029 0.000 1.905 310 Y CB -0.950 37.576 38.460 0.111 0.000 1.400 310 Y HN 0.655 nan 8.280 nan 0.000 0.531 311 R N 0.710 121.271 120.500 0.101 0.000 2.121 311 R HA 0.182 4.523 4.340 0.002 0.000 0.206 311 R C 0.615 176.928 176.300 0.022 0.000 1.094 311 R CA 0.752 56.877 56.100 0.043 0.000 1.055 311 R CB 0.197 30.519 30.300 0.038 0.000 0.964 311 R HN 0.021 nan 8.270 nan 0.000 0.473 312 V N 2.781 122.706 119.914 0.018 0.000 2.740 312 V HA -0.005 4.116 4.120 0.002 0.000 0.303 312 V C 0.306 176.420 176.094 0.033 0.000 1.054 312 V CA 0.095 62.402 62.300 0.011 0.000 1.106 312 V CB 1.407 33.228 31.823 -0.002 0.000 0.957 312 V HN 0.455 nan 8.190 nan 0.000 0.486 313 S N 3.297 119.020 115.700 0.037 0.000 2.608 313 S HA 0.807 5.278 4.470 0.002 0.000 0.291 313 S C 0.087 174.737 174.600 0.083 0.000 1.146 313 S CA -0.227 58.009 58.200 0.060 0.000 1.043 313 S CB 1.813 65.045 63.200 0.053 0.000 1.037 313 S HN 1.021 nan 8.310 nan 0.000 0.520 314 G N 0.161 109.031 108.800 0.116 0.000 2.613 314 G HA2 0.520 4.480 3.960 0.002 0.000 0.303 314 G HA3 0.520 4.480 3.960 0.002 0.000 0.303 314 G C -0.920 174.131 174.900 0.251 0.000 1.312 314 G CA -0.961 44.235 45.100 0.160 0.000 1.036 314 G HN 0.631 nan 8.290 nan 0.000 0.513 315 F N 1.490 121.506 119.950 0.110 0.000 2.518 315 F HA 0.159 4.686 4.527 0.001 0.000 0.375 315 F C 1.926 177.800 175.800 0.122 0.000 1.097 315 F CA -0.177 57.905 58.000 0.137 0.000 1.108 315 F CB 0.220 39.386 39.000 0.278 0.000 1.078 315 F HN 0.407 nan 8.300 nan 0.000 0.564 316 T N 3.242 117.826 114.554 0.049 0.000 2.592 316 T HA -0.319 4.032 4.350 0.002 0.000 0.267 316 T C 1.880 176.363 174.700 -0.362 0.000 1.060 316 T CA 2.214 64.240 62.100 -0.125 0.000 1.167 316 T CB -0.319 68.490 68.868 -0.098 0.000 0.863 316 T HN 0.774 nan 8.240 nan 0.000 0.431 317 E N -1.351 118.331 120.200 -0.863 0.000 2.510 317 E HA -0.154 4.197 4.350 0.002 0.000 0.202 317 E C 1.461 177.635 176.600 -0.710 0.000 1.072 317 E CA 0.827 56.685 56.400 -0.903 0.000 0.883 317 E CB -0.040 28.927 29.700 -1.222 0.000 0.818 317 E HN 0.729 nan 8.360 nan 0.000 0.548 318 H N -1.504 117.304 119.070 -0.436 0.000 2.729 318 H HA 0.207 4.764 4.556 0.001 0.000 0.263 318 H C 1.823 177.211 175.328 0.099 0.000 0.961 318 H CA 0.126 56.176 56.048 0.004 0.000 1.217 318 H CB 0.533 30.462 29.762 0.278 0.000 1.447 318 H HN 0.113 nan 8.280 nan 0.000 0.496 319 I N 0.663 121.310 120.570 0.129 0.000 2.202 319 I HA -0.202 3.969 4.170 0.002 0.000 0.242 319 I C 1.972 178.093 176.117 0.006 0.000 1.091 319 I CA 0.962 62.317 61.300 0.091 0.000 1.368 319 I CB -0.065 37.971 38.000 0.060 0.000 1.058 319 I HN 0.286 nan 8.210 nan 0.000 0.410 320 E N 1.115 121.272 120.200 -0.073 0.000 2.114 320 E HA -0.264 4.087 4.350 0.002 0.000 0.199 320 E C 1.697 178.244 176.600 -0.089 0.000 1.008 320 E CA 1.504 57.824 56.400 -0.134 0.000 0.810 320 E CB -0.511 29.077 29.700 -0.186 0.000 0.739 320 E HN 0.540 nan 8.360 nan 0.000 0.456 321 D N 0.423 120.827 120.400 0.008 0.000 2.149 321 D HA -0.115 4.526 4.640 0.002 0.000 0.198 321 D C 2.158 178.533 176.300 0.126 0.000 0.990 321 D CA 0.791 54.862 54.000 0.118 0.000 0.839 321 D CB -0.083 40.894 40.800 0.295 0.000 0.948 321 D HN 0.054 nan 8.370 nan 0.000 0.460 322 V N 1.529 121.471 119.914 0.048 0.000 2.229 322 V HA -0.243 3.878 4.120 0.002 0.000 0.243 322 V C 2.570 178.652 176.094 -0.020 0.000 1.042 322 V CA 1.772 63.977 62.300 -0.158 0.000 1.000 322 V CB -0.554 31.163 31.823 -0.176 0.000 0.637 322 V HN 0.165 nan 8.190 nan 0.000 0.446 323 K N 0.151 120.486 120.400 -0.108 0.000 2.015 323 K HA -0.329 3.992 4.320 0.002 0.000 0.220 323 K C 2.266 178.809 176.600 -0.095 0.000 1.055 323 K CA 2.822 58.825 56.287 -0.472 0.000 0.951 323 K CB -0.447 31.513 32.500 -0.900 0.000 0.725 323 K HN 0.383 nan 8.250 nan 0.000 0.449 324 M N 0.088 119.665 119.600 -0.038 0.000 2.331 324 M HA -0.197 4.284 4.480 0.002 0.000 0.260 324 M C 1.787 178.182 176.300 0.159 0.000 1.072 324 M CA 1.791 57.181 55.300 0.150 0.000 1.065 324 M CB -0.082 32.534 32.600 0.026 0.000 1.392 324 M HN 0.435 nan 8.290 nan 0.000 0.427 325 A N -0.553 122.306 122.820 0.064 0.000 1.903 325 A HA -0.029 4.292 4.320 0.002 0.000 0.213 325 A C 1.634 179.208 177.584 -0.017 0.000 1.185 325 A CA 0.799 52.828 52.037 -0.012 0.000 0.628 325 A CB -0.842 18.070 19.000 -0.147 0.000 0.830 325 A HN 0.543 nan 8.150 nan 0.000 0.446 326 F N 1.017 121.008 119.950 0.069 0.000 2.186 326 F HA -0.077 4.451 4.527 0.002 0.000 0.299 326 F C 0.185 176.064 175.800 0.131 0.000 1.090 326 F CA 0.737 58.808 58.000 0.119 0.000 1.307 326 F CB -0.058 39.094 39.000 0.254 0.000 1.019 326 F HN 0.075 nan 8.300 nan 0.000 0.489 327 D N 1.775 122.373 120.400 0.331 0.000 2.348 327 D HA 0.156 4.797 4.640 0.002 0.000 0.259 327 D C 0.652 177.027 176.300 0.125 0.000 1.296 327 D CA 0.246 54.374 54.000 0.212 0.000 0.931 327 D CB 0.377 41.281 40.800 0.174 0.000 1.067 327 D HN -0.033 nan 8.370 nan 0.000 0.503 328 R N 2.454 123.021 120.500 0.111 0.000 3.676 328 R HA -0.354 3.987 4.340 0.002 0.000 0.537 328 R C 0.550 176.890 176.300 0.067 0.000 0.241 328 R CA 1.750 57.896 56.100 0.077 0.000 1.670 328 R CB -1.110 29.216 30.300 0.044 0.000 0.948 328 R HN 0.549 nan 8.270 nan 0.000 0.589 329 D N -2.500 117.932 120.400 0.053 0.000 3.041 329 D HA -0.217 4.423 4.640 0.002 0.000 0.214 329 D C 0.791 177.104 176.300 0.022 0.000 1.153 329 D CA 3.674 57.701 54.000 0.045 0.000 0.972 329 D CB -1.263 39.575 40.800 0.063 0.000 1.126 329 D HN 1.067 nan 8.370 nan 0.000 0.400 330 G N -1.133 107.680 108.800 0.021 0.000 3.847 330 G HA2 -0.031 3.930 3.960 0.002 0.000 0.189 330 G HA3 -0.031 3.930 3.960 0.002 0.000 0.189 330 G C 0.567 175.477 174.900 0.016 0.000 0.907 330 G CA 1.116 46.215 45.100 -0.003 0.000 0.893 330 G HN 0.530 nan 8.290 nan 0.000 0.379 331 E N -0.019 120.210 120.200 0.049 0.000 3.865 331 E HA -0.502 3.848 4.350 0.002 0.000 0.284 331 E C 1.671 178.339 176.600 0.113 0.000 1.315 331 E CA 2.606 59.074 56.400 0.114 0.000 1.960 331 E CB -1.240 28.531 29.700 0.118 0.000 1.748 331 E HN 0.416 nan 8.360 nan 0.000 0.299 332 K N 0.439 120.883 120.400 0.073 0.000 2.400 332 K HA 0.212 4.533 4.320 0.002 0.000 0.194 332 K C 0.051 176.667 176.600 0.026 0.000 1.033 332 K CA 0.758 57.079 56.287 0.057 0.000 1.021 332 K CB 0.304 32.834 32.500 0.050 0.000 0.808 332 K HN 0.278 nan 8.250 nan 0.000 0.505 333 A N 1.514 124.335 122.820 0.001 0.000 3.047 333 A HA 0.238 4.558 4.320 0.002 0.000 0.337 333 A C -1.008 176.526 177.584 -0.084 0.000 1.143 333 A CA -0.739 51.282 52.037 -0.026 0.000 0.905 333 A CB 0.223 19.219 19.000 -0.006 0.000 1.088 333 A HN 0.186 nan 8.150 nan 0.000 0.488 334 D N 0.222 120.516 120.400 -0.176 0.000 2.306 334 D HA 0.540 5.181 4.640 0.002 0.000 0.282 334 D C -0.179 175.993 176.300 -0.213 0.000 1.195 334 D CA 0.718 54.523 54.000 -0.324 0.000 0.955 334 D CB 0.245 40.542 40.800 -0.838 0.000 0.921 334 D HN 0.387 nan 8.370 nan 0.000 0.269 335 I N -1.152 119.264 120.570 -0.257 0.000 2.800 335 I HA 0.140 4.311 4.170 0.002 0.000 0.294 335 I C 0.069 176.151 176.117 -0.059 0.000 1.538 335 I CA -0.443 60.796 61.300 -0.102 0.000 1.010 335 I CB 1.322 39.328 38.000 0.011 0.000 1.381 335 I HN 0.357 nan 8.210 nan 0.000 0.462 336 S N 4.930 120.643 115.700 0.021 0.000 3.184 336 S HA 0.148 4.619 4.470 0.002 0.000 0.264 336 S C 1.357 176.005 174.600 0.080 0.000 1.503 336 S CA 0.763 58.992 58.200 0.049 0.000 1.116 336 S CB -0.484 62.745 63.200 0.049 0.000 0.793 336 S HN 1.096 nan 8.310 nan 0.000 0.469 337 A N 1.488 124.349 122.820 0.068 0.000 1.850 337 A HA 0.148 4.469 4.320 0.002 0.000 0.212 337 A C 1.264 178.889 177.584 0.068 0.000 1.208 337 A CA 1.068 53.143 52.037 0.063 0.000 0.609 337 A CB -1.746 17.279 19.000 0.040 0.000 0.860 337 A HN 0.978 nan 8.150 nan 0.000 0.448 338 N N -2.323 116.407 118.700 0.050 0.000 2.332 338 N HA 0.310 5.051 4.740 0.002 0.000 0.282 338 N C 0.676 176.212 175.510 0.043 0.000 1.288 338 N CA 0.449 53.514 53.050 0.026 0.000 0.949 338 N CB 0.534 39.026 38.487 0.008 0.000 1.108 338 N HN 0.454 nan 8.380 nan 0.000 0.542 339 V N -3.651 116.244 119.914 -0.031 0.000 0.481 339 V HA -0.336 3.785 4.120 0.002 0.000 0.092 339 V C -0.618 175.264 176.094 -0.355 0.000 2.400 339 V CA 2.171 64.397 62.300 -0.124 0.000 3.646 339 V CB -1.929 29.930 31.823 0.061 0.000 0.927 339 V HN 0.782 nan 8.190 nan 0.000 0.973 340 Y N 0.159 120.435 120.300 -0.040 0.000 2.584 340 Y HA 0.493 5.043 4.550 0.001 0.000 0.358 340 Y C -1.718 174.152 175.900 -0.050 0.000 1.028 340 Y CA -1.779 56.282 58.100 -0.064 0.000 1.148 340 Y CB 0.972 39.419 38.460 -0.022 0.000 1.126 340 Y HN 0.219 nan 8.280 nan 0.000 0.658 341 P HA -0.151 nan 4.420 nan 0.000 0.215 341 P C 0.371 177.681 177.300 0.018 0.000 1.157 341 P CA 1.414 64.519 63.100 0.009 0.000 0.863 341 P CB 0.329 32.011 31.700 -0.030 0.000 0.787 342 D N 0.307 120.710 120.400 0.004 0.000 2.367 342 D HA -0.037 4.604 4.640 0.002 0.000 0.255 342 D C 1.312 177.644 176.300 0.053 0.000 1.300 342 D CA -0.087 53.924 54.000 0.019 0.000 0.959 342 D CB -0.195 40.613 40.800 0.013 0.000 1.064 342 D HN 0.139 nan 8.370 nan 0.000 0.509 343 I N 1.612 122.208 120.570 0.043 0.000 2.530 343 I HA -0.233 3.938 4.170 0.002 0.000 0.257 343 I C 1.171 177.323 176.117 0.059 0.000 1.179 343 I CA 0.853 62.185 61.300 0.052 0.000 1.440 343 I CB -0.187 37.828 38.000 0.025 0.000 1.087 343 I HN 0.126 nan 8.210 nan 0.000 0.440 344 N N 1.673 120.403 118.700 0.050 0.000 2.430 344 N HA -0.113 4.628 4.740 0.002 0.000 0.186 344 N C 1.736 177.314 175.510 0.113 0.000 1.032 344 N CA 1.436 54.525 53.050 0.065 0.000 0.893 344 N CB -0.185 38.333 38.487 0.053 0.000 0.957 344 N HN 0.556 nan 8.380 nan 0.000 0.442 345 I N 0.572 121.217 120.570 0.126 0.000 2.094 345 I HA -0.260 3.911 4.170 0.002 0.000 0.234 345 I C 1.836 178.045 176.117 0.153 0.000 1.063 345 I CA 0.788 62.185 61.300 0.162 0.000 1.328 345 I CB -0.257 37.864 38.000 0.201 0.000 1.058 345 I HN -0.071 nan 8.210 nan 0.000 0.400 346 I N 1.167 121.818 120.570 0.135 0.000 2.091 346 I HA -0.377 3.794 4.170 0.002 0.000 0.240 346 I C 2.845 179.094 176.117 0.220 0.000 1.046 346 I CA 2.496 63.888 61.300 0.153 0.000 1.306 346 I CB -1.374 36.704 38.000 0.129 0.000 1.018 346 I HN 0.437 nan 8.210 nan 0.000 0.404 347 T N -1.834 112.854 114.554 0.223 0.000 2.778 347 T HA -0.167 4.184 4.350 0.002 0.000 0.269 347 T C 2.023 176.935 174.700 0.353 0.000 1.050 347 T CA 1.373 63.698 62.100 0.375 0.000 1.137 347 T CB -1.404 67.592 68.868 0.213 0.000 0.860 347 T HN 0.431 nan 8.240 nan 0.000 0.468 348 G N 1.358 110.298 108.800 0.233 0.000 2.424 348 G HA2 0.166 4.127 3.960 0.002 0.000 0.214 348 G HA3 0.166 4.127 3.960 0.002 0.000 0.214 348 G C 1.976 177.000 174.900 0.207 0.000 1.202 348 G CA 0.864 46.077 45.100 0.188 0.000 0.793 348 G HN 0.716 nan 8.290 nan 0.000 0.534 349 A N 0.721 123.668 122.820 0.211 0.000 1.884 349 A HA -0.127 4.194 4.320 0.002 0.000 0.219 349 A C 2.420 180.194 177.584 0.317 0.000 1.197 349 A CA 2.068 54.262 52.037 0.261 0.000 0.637 349 A CB -0.755 18.404 19.000 0.266 0.000 0.827 349 A HN 0.550 nan 8.150 nan 0.000 0.450 350 L N -0.202 121.180 121.223 0.266 0.000 2.043 350 L HA -0.207 4.134 4.340 0.002 0.000 0.212 350 L C 2.310 179.393 176.870 0.355 0.000 1.075 350 L CA 2.446 57.420 54.840 0.223 0.000 0.752 350 L CB -0.452 41.792 42.059 0.308 0.000 0.891 350 L HN 0.349 nan 8.230 nan 0.000 0.432 351 K N -0.863 119.753 120.400 0.360 0.000 2.057 351 K HA -0.194 4.127 4.320 0.002 0.000 0.207 351 K C 2.060 178.833 176.600 0.288 0.000 1.049 351 K CA 1.570 58.056 56.287 0.332 0.000 0.931 351 K CB -0.607 31.949 32.500 0.095 0.000 0.714 351 K HN 0.274 nan 8.250 nan 0.000 0.440 352 L N 0.914 122.284 121.223 0.245 0.000 1.971 352 L HA -0.262 4.079 4.340 0.002 0.000 0.215 352 L C 2.291 179.294 176.870 0.221 0.000 1.072 352 L CA 1.765 56.748 54.840 0.239 0.000 0.758 352 L CB -0.986 41.252 42.059 0.299 0.000 0.889 352 L HN 0.177 nan 8.230 nan 0.000 0.433 353 Y N -0.469 119.865 120.300 0.057 0.000 2.096 353 Y HA -0.378 4.173 4.550 0.002 0.000 0.278 353 Y C 2.203 177.874 175.900 -0.381 0.000 1.192 353 Y CA 2.403 60.186 58.100 -0.529 0.000 1.143 353 Y CB -0.663 37.187 38.460 -1.017 0.000 0.963 353 Y HN 0.268 nan 8.280 nan 0.000 0.505 354 F N -0.550 119.418 119.950 0.030 0.000 2.293 354 F HA -0.115 4.413 4.527 0.002 0.000 0.300 354 F C 2.635 178.366 175.800 -0.114 0.000 1.086 354 F CA 1.496 59.478 58.000 -0.029 0.000 1.375 354 F CB -0.389 38.662 39.000 0.086 0.000 1.045 354 F HN -0.096 nan 8.300 nan 0.000 0.516 355 R N 0.308 120.861 120.500 0.088 0.000 2.115 355 R HA -0.103 4.238 4.340 0.002 0.000 0.226 355 R C 1.272 177.547 176.300 -0.042 0.000 1.100 355 R CA 1.271 57.385 56.100 0.024 0.000 0.980 355 R CB -0.173 30.150 30.300 0.039 0.000 0.875 355 R HN 0.060 nan 8.270 nan 0.000 0.445 356 D N 0.066 120.416 120.400 -0.083 0.000 2.355 356 D HA 0.015 4.656 4.640 0.002 0.000 0.218 356 D C 0.002 176.257 176.300 -0.076 0.000 1.004 356 D CA 0.343 54.315 54.000 -0.046 0.000 0.880 356 D CB 0.135 40.952 40.800 0.029 0.000 0.911 356 D HN 0.183 nan 8.370 nan 0.000 0.528 357 L N 1.068 122.149 121.223 -0.237 0.000 2.456 357 L HA 0.067 4.408 4.340 0.002 0.000 0.272 357 L C -1.121 175.633 176.870 -0.194 0.000 1.189 357 L CA -1.147 53.533 54.840 -0.266 0.000 0.846 357 L CB 0.614 42.520 42.059 -0.254 0.000 1.111 357 L HN -0.167 nan 8.230 nan 0.000 0.475 358 P HA 0.016 nan 4.420 nan 0.000 0.220 358 P C -0.219 176.813 177.300 -0.447 0.000 1.152 358 P CA 0.896 63.548 63.100 -0.746 0.000 0.812 358 P CB 0.387 31.273 31.700 -1.355 0.000 0.792 359 I N -0.476 119.940 120.570 -0.256 0.000 2.433 359 I HA 0.369 4.540 4.170 0.002 0.000 0.292 359 I C -2.482 173.461 176.117 -0.289 0.000 1.001 359 I CA -3.208 57.992 61.300 -0.167 0.000 1.119 359 I CB 1.548 39.531 38.000 -0.028 0.000 1.289 359 I HN -0.272 nan 8.210 nan 0.000 0.438 360 P HA 0.068 nan 4.420 nan 0.000 0.269 360 P C 1.093 178.132 177.300 -0.434 0.000 1.215 360 P CA -0.166 62.697 63.100 -0.396 0.000 0.780 360 P CB 0.646 32.045 31.700 -0.501 0.000 0.898 361 V N 2.463 122.224 119.914 -0.255 0.000 2.324 361 V HA -0.232 3.889 4.120 0.002 0.000 0.250 361 V C 1.960 177.909 176.094 -0.241 0.000 1.060 361 V CA 1.894 64.045 62.300 -0.248 0.000 1.042 361 V CB -0.815 30.987 31.823 -0.035 0.000 0.650 361 V HN 0.552 nan 8.190 nan 0.000 0.450 362 I N 0.386 120.888 120.570 -0.114 0.000 3.564 362 I HA 0.016 4.187 4.170 0.002 0.000 0.294 362 I C 1.085 177.250 176.117 0.081 0.000 1.289 362 I CA 1.034 62.385 61.300 0.084 0.000 1.325 362 I CB -0.920 37.172 38.000 0.152 0.000 1.039 362 I HN 0.771 nan 8.210 nan 0.000 0.474 363 T N -3.243 111.224 114.554 -0.146 0.000 0.541 363 T HA -0.342 4.009 4.350 0.002 0.000 0.774 363 T C 0.619 175.273 174.700 -0.077 0.000 0.992 363 T CA 1.174 63.217 62.100 -0.096 0.000 4.077 363 T CB -1.045 67.921 68.868 0.162 0.000 2.303 363 T HN 0.270 nan 8.240 nan 0.000 0.398 364 Y N 1.209 121.587 120.300 0.130 0.000 2.314 364 Y HA 0.148 4.698 4.550 0.002 0.000 0.294 364 Y C 2.537 178.541 175.900 0.173 0.000 1.139 364 Y CA 0.840 59.022 58.100 0.135 0.000 1.162 364 Y CB -0.257 38.263 38.460 0.100 0.000 1.121 364 Y HN 0.866 nan 8.280 nan 0.000 0.529 365 D N -0.880 119.721 120.400 0.336 0.000 2.393 365 D HA -0.143 4.498 4.640 0.002 0.000 0.220 365 D C 1.071 177.455 176.300 0.140 0.000 0.974 365 D CA 1.557 55.686 54.000 0.214 0.000 0.931 365 D CB -0.480 40.431 40.800 0.185 0.000 0.889 365 D HN 0.316 nan 8.370 nan 0.000 0.512 366 T N -1.154 113.486 114.554 0.144 0.000 2.978 366 T HA -0.014 4.337 4.350 0.002 0.000 0.248 366 T C 1.208 175.961 174.700 0.089 0.000 1.018 366 T CA -0.312 61.789 62.100 0.002 0.000 1.026 366 T CB -0.217 68.583 68.868 -0.113 0.000 1.032 366 T HN 0.094 nan 8.240 nan 0.000 0.485 367 Y N 3.600 123.971 120.300 0.119 0.000 2.029 367 Y HA -0.341 4.210 4.550 0.001 0.000 0.269 367 Y C 2.632 178.618 175.900 0.142 0.000 1.201 367 Y CA 2.416 60.616 58.100 0.168 0.000 1.115 367 Y CB -0.677 37.871 38.460 0.146 0.000 0.945 367 Y HN 0.311 nan 8.280 nan 0.000 0.497 368 S N -0.044 115.806 115.700 0.249 0.000 2.377 368 S HA -0.325 4.146 4.470 0.002 0.000 0.224 368 S C 1.897 176.498 174.600 0.003 0.000 1.042 368 S CA 1.891 60.155 58.200 0.107 0.000 1.086 368 S CB -0.823 62.459 63.200 0.137 0.000 0.995 368 S HN 0.567 nan 8.310 nan 0.000 0.428 369 K N 0.106 120.503 120.400 -0.005 0.000 2.152 369 K HA -0.005 4.316 4.320 0.002 0.000 0.206 369 K C 1.741 178.330 176.600 -0.017 0.000 1.048 369 K CA 1.266 57.524 56.287 -0.048 0.000 0.933 369 K CB -0.380 32.054 32.500 -0.111 0.000 0.721 369 K HN 0.309 nan 8.250 nan 0.000 0.447 370 F N 0.905 120.823 119.950 -0.054 0.000 2.407 370 F HA -0.085 4.443 4.527 0.001 0.000 0.299 370 F C 1.927 177.666 175.800 -0.102 0.000 1.097 370 F CA 0.416 58.376 58.000 -0.068 0.000 1.422 370 F CB -0.039 38.916 39.000 -0.075 0.000 1.067 370 F HN -0.048 nan 8.300 nan 0.000 0.539 371 I N -0.397 120.182 120.570 0.015 0.000 2.296 371 I HA -0.164 4.007 4.170 0.002 0.000 0.242 371 I C 1.361 177.458 176.117 -0.033 0.000 1.087 371 I CA 0.995 62.249 61.300 -0.076 0.000 1.393 371 I CB -1.299 36.563 38.000 -0.230 0.000 1.093 371 I HN -0.090 nan 8.210 nan 0.000 0.421 372 D N 1.301 121.682 120.400 -0.033 0.000 2.429 372 D HA -0.048 4.593 4.640 0.002 0.000 0.237 372 D C 1.578 177.895 176.300 0.029 0.000 1.045 372 D CA 0.670 54.661 54.000 -0.016 0.000 0.974 372 D CB 0.092 40.885 40.800 -0.013 0.000 0.871 372 D HN 0.361 nan 8.370 nan 0.000 0.525 373 A N -0.081 122.780 122.820 0.068 0.000 1.997 373 A HA 0.416 4.737 4.320 0.002 0.000 0.198 373 A C 1.869 179.515 177.584 0.104 0.000 1.449 373 A CA 0.480 52.572 52.037 0.093 0.000 0.908 373 A CB -0.040 19.046 19.000 0.142 0.000 0.984 373 A HN 0.146 nan 8.150 nan 0.000 0.487 374 A N -0.079 122.824 122.820 0.138 0.000 2.236 374 A HA 0.184 4.505 4.320 0.002 0.000 0.214 374 A C 1.224 178.982 177.584 0.291 0.000 1.287 374 A CA 0.687 52.836 52.037 0.185 0.000 0.909 374 A CB -0.539 18.599 19.000 0.230 0.000 0.839 374 A HN 0.421 nan 8.150 nan 0.000 0.486 375 K N -0.791 119.726 120.400 0.196 0.000 2.402 375 K HA 0.351 4.672 4.320 0.002 0.000 0.204 375 K C 0.820 177.484 176.600 0.108 0.000 1.056 375 K CA -0.086 56.318 56.287 0.195 0.000 1.069 375 K CB 0.325 32.876 32.500 0.085 0.000 0.888 375 K HN 0.485 nan 8.250 nan 0.000 0.546 376 I N 0.494 121.112 120.570 0.080 0.000 2.439 376 I HA -0.226 3.945 4.170 0.002 0.000 0.251 376 I C 0.840 176.982 176.117 0.042 0.000 1.139 376 I CA 0.697 62.028 61.300 0.052 0.000 1.438 376 I CB -0.083 37.942 38.000 0.042 0.000 1.085 376 I HN 0.093 nan 8.210 nan 0.000 0.427 377 S N -0.240 115.485 115.700 0.042 0.000 2.025 377 S HA -0.305 4.166 4.470 0.002 0.000 0.231 377 S C 0.760 175.368 174.600 0.013 0.000 1.075 377 S CA 1.644 59.858 58.200 0.024 0.000 1.586 377 S CB -1.304 61.911 63.200 0.026 0.000 2.055 377 S HN 0.622 nan 8.310 nan 0.000 0.569 378 N N 1.757 120.466 118.700 0.015 0.000 2.868 378 N HA 0.618 5.359 4.740 0.002 0.000 0.252 378 N C 0.760 176.274 175.510 0.007 0.000 1.130 378 N CA 0.685 53.741 53.050 0.009 0.000 1.026 378 N CB 0.415 38.908 38.487 0.010 0.000 1.335 378 N HN 0.426 nan 8.380 nan 0.000 0.516 379 A N 2.340 125.160 122.820 0.001 0.000 2.171 379 A HA -0.279 4.042 4.320 0.002 0.000 0.223 379 A C 1.503 179.084 177.584 -0.005 0.000 1.166 379 A CA 2.065 54.099 52.037 -0.004 0.000 0.668 379 A CB -0.398 18.595 19.000 -0.012 0.000 0.807 379 A HN 0.713 nan 8.150 nan 0.000 0.475 380 D N -0.886 119.512 120.400 -0.002 0.000 2.137 380 D HA -0.039 4.602 4.640 0.002 0.000 0.202 380 D C 2.043 178.345 176.300 0.003 0.000 0.970 380 D CA 1.417 55.415 54.000 -0.004 0.000 0.837 380 D CB -0.126 40.673 40.800 -0.003 0.000 0.981 380 D HN 0.678 nan 8.370 nan 0.000 0.475 381 E N 0.121 120.328 120.200 0.010 0.000 2.170 381 E HA 0.033 4.384 4.350 0.002 0.000 0.191 381 E C 1.977 178.594 176.600 0.028 0.000 0.981 381 E CA 0.025 56.437 56.400 0.020 0.000 0.830 381 E CB 0.217 29.929 29.700 0.021 0.000 0.775 381 E HN 0.137 nan 8.360 nan 0.000 0.470 382 R N 0.809 121.324 120.500 0.025 0.000 2.171 382 R HA -0.236 4.105 4.340 0.002 0.000 0.232 382 R C 2.477 178.799 176.300 0.037 0.000 1.116 382 R CA 1.745 57.865 56.100 0.033 0.000 0.901 382 R CB -0.837 29.474 30.300 0.019 0.000 0.850 382 R HN 0.106 nan 8.270 nan 0.000 0.431 383 L N 1.396 122.627 121.223 0.014 0.000 2.030 383 L HA -0.294 4.047 4.340 0.002 0.000 0.222 383 L C 2.136 179.031 176.870 0.042 0.000 1.082 383 L CA 2.071 56.914 54.840 0.005 0.000 0.785 383 L CB -0.513 41.530 42.059 -0.026 0.000 0.895 383 L HN 0.274 nan 8.230 nan 0.000 0.439 384 E N -1.363 118.861 120.200 0.040 0.000 2.153 384 E HA -0.197 4.154 4.350 0.002 0.000 0.194 384 E C 2.057 178.725 176.600 0.112 0.000 0.988 384 E CA 0.885 57.330 56.400 0.075 0.000 0.811 384 E CB -0.143 29.584 29.700 0.046 0.000 0.746 384 E HN 0.684 nan 8.360 nan 0.000 0.466 385 A N 0.310 123.181 122.820 0.086 0.000 1.841 385 A HA -0.153 4.168 4.320 0.002 0.000 0.214 385 A C 2.386 180.044 177.584 0.125 0.000 1.195 385 A CA 1.386 53.475 52.037 0.086 0.000 0.611 385 A CB -0.906 18.139 19.000 0.074 0.000 0.835 385 A HN 0.168 nan 8.150 nan 0.000 0.443 386 V N 0.130 120.135 119.914 0.152 0.000 2.250 386 V HA -0.390 3.731 4.120 0.002 0.000 0.253 386 V C 2.519 178.768 176.094 0.257 0.000 1.065 386 V CA 2.906 65.349 62.300 0.238 0.000 1.039 386 V CB -1.189 30.713 31.823 0.132 0.000 0.647 386 V HN 0.865 nan 8.190 nan 0.000 0.446 387 H N 0.304 119.424 119.070 0.083 0.000 2.265 387 H HA -0.249 4.308 4.556 0.001 0.000 0.295 387 H C 2.337 177.722 175.328 0.095 0.000 1.084 387 H CA 2.502 58.592 56.048 0.070 0.000 1.261 387 H CB -0.391 29.383 29.762 0.020 0.000 1.360 387 H HN 0.572 nan 8.280 nan 0.000 0.487 388 E N -0.511 119.696 120.200 0.011 0.000 2.113 388 E HA -0.261 4.090 4.350 0.002 0.000 0.210 388 E C 2.321 178.859 176.600 -0.104 0.000 1.040 388 E CA 2.339 58.700 56.400 -0.066 0.000 0.847 388 E CB -0.461 29.244 29.700 0.009 0.000 0.755 388 E HN 0.397 nan 8.360 nan 0.000 0.459 389 V N 0.634 120.501 119.914 -0.079 0.000 2.591 389 V HA -0.102 4.019 4.120 0.002 0.000 0.249 389 V C 2.251 178.222 176.094 -0.206 0.000 1.053 389 V CA 1.064 63.230 62.300 -0.224 0.000 1.068 389 V CB -0.216 31.348 31.823 -0.432 0.000 0.689 389 V HN 0.396 nan 8.190 nan 0.000 0.462 390 L N -0.643 120.625 121.223 0.076 0.000 2.263 390 L HA -0.186 4.155 4.340 0.002 0.000 0.216 390 L C 2.367 179.400 176.870 0.272 0.000 1.111 390 L CA 2.042 57.089 54.840 0.345 0.000 0.773 390 L CB -0.172 42.102 42.059 0.359 0.000 0.906 390 L HN 0.445 nan 8.230 nan 0.000 0.439 391 M N -0.972 118.650 119.600 0.037 0.000 2.447 391 M HA -0.029 4.452 4.480 0.002 0.000 0.264 391 M C 1.625 177.921 176.300 -0.006 0.000 1.095 391 M CA 1.257 56.550 55.300 -0.011 0.000 1.125 391 M CB 0.002 32.503 32.600 -0.166 0.000 1.389 391 M HN 0.079 nan 8.290 nan 0.000 0.459 392 L N -0.431 120.773 121.223 -0.032 0.000 2.650 392 L HA 0.093 4.434 4.340 0.002 0.000 0.235 392 L C 0.162 177.047 176.870 0.025 0.000 1.149 392 L CA -0.164 54.658 54.840 -0.031 0.000 0.887 392 L CB -0.992 41.018 42.059 -0.082 0.000 1.021 392 L HN 0.127 nan 8.230 nan 0.000 0.441 393 L N 0.962 122.246 121.223 0.103 0.000 2.395 393 L HA 0.287 4.628 4.340 0.002 0.000 0.269 393 L C -1.979 174.992 176.870 0.168 0.000 1.133 393 L CA -1.824 53.135 54.840 0.198 0.000 0.812 393 L CB 0.672 42.943 42.059 0.353 0.000 1.125 393 L HN -0.193 nan 8.230 nan 0.000 0.452 394 P HA 0.113 nan 4.420 nan 0.000 0.271 394 P C -2.023 175.304 177.300 0.044 0.000 1.216 394 P CA -0.964 62.159 63.100 0.038 0.000 0.771 394 P CB 0.495 32.147 31.700 -0.081 0.000 0.864 395 P HA -0.398 nan 4.420 nan 0.000 0.218 395 P C 1.285 178.634 177.300 0.082 0.000 1.132 395 P CA 2.754 65.870 63.100 0.027 0.000 0.968 395 P CB -0.345 31.349 31.700 -0.010 0.000 0.783 396 A N -1.172 121.648 122.820 0.001 0.000 1.896 396 A HA -0.331 3.990 4.320 0.002 0.000 0.220 396 A C 2.145 179.818 177.584 0.148 0.000 1.206 396 A CA 2.474 54.525 52.037 0.023 0.000 0.647 396 A CB -1.946 17.017 19.000 -0.062 0.000 0.828 396 A HN 0.277 nan 8.150 nan 0.000 0.455 397 H N -2.157 116.995 119.070 0.136 0.000 2.251 397 H HA -0.184 4.373 4.556 0.001 0.000 0.294 397 H C 1.920 177.350 175.328 0.169 0.000 1.078 397 H CA 1.670 57.804 56.048 0.145 0.000 1.246 397 H CB -1.270 28.581 29.762 0.148 0.000 1.358 397 H HN 0.676 nan 8.280 nan 0.000 0.488 398 Y N 2.040 122.466 120.300 0.211 0.000 1.956 398 Y HA -0.339 4.211 4.550 0.001 0.000 0.258 398 Y C 2.606 178.540 175.900 0.056 0.000 1.152 398 Y CA 2.277 60.466 58.100 0.149 0.000 1.093 398 Y CB -0.151 38.393 38.460 0.140 0.000 0.945 398 Y HN 0.114 nan 8.280 nan 0.000 0.488 399 E N -0.389 120.059 120.200 0.413 0.000 2.136 399 E HA -0.248 4.103 4.350 0.002 0.000 0.202 399 E C 2.114 178.740 176.600 0.044 0.000 1.019 399 E CA 2.158 58.682 56.400 0.208 0.000 0.819 399 E CB -0.766 29.032 29.700 0.162 0.000 0.739 399 E HN 0.613 nan 8.360 nan 0.000 0.458 400 T N 1.650 116.248 114.554 0.074 0.000 2.737 400 T HA -0.134 4.217 4.350 0.002 0.000 0.265 400 T C 1.942 176.654 174.700 0.022 0.000 1.038 400 T CA 0.964 63.109 62.100 0.076 0.000 1.144 400 T CB -0.367 68.602 68.868 0.168 0.000 0.866 400 T HN 0.030 nan 8.240 nan 0.000 0.434 401 L N 1.878 123.063 121.223 -0.063 0.000 1.956 401 L HA -0.110 4.230 4.340 0.002 0.000 0.216 401 L C 2.574 179.177 176.870 -0.446 0.000 1.073 401 L CA 1.984 56.691 54.840 -0.222 0.000 0.762 401 L CB -0.756 41.185 42.059 -0.198 0.000 0.889 401 L HN 0.131 nan 8.230 nan 0.000 0.433 402 R N -1.777 118.239 120.500 -0.807 0.000 2.196 402 R HA -0.349 3.992 4.340 0.002 0.000 0.244 402 R C 2.363 178.331 176.300 -0.553 0.000 1.121 402 R CA 2.771 58.105 56.100 -1.277 0.000 0.930 402 R CB -1.195 28.559 30.300 -0.909 0.000 0.890 402 R HN 0.509 nan 8.270 nan 0.000 0.435 403 Y N 0.828 120.932 120.300 -0.327 0.000 2.070 403 Y HA -0.205 4.346 4.550 0.001 0.000 0.280 403 Y C 1.328 177.175 175.900 -0.089 0.000 1.148 403 Y CA 1.819 59.856 58.100 -0.105 0.000 1.125 403 Y CB -0.338 38.102 38.460 -0.032 0.000 0.975 403 Y HN 0.245 nan 8.280 nan 0.000 0.492 404 L N 1.056 122.299 121.223 0.033 0.000 2.416 404 L HA 0.184 4.525 4.340 0.002 0.000 0.243 404 L C -0.449 176.232 176.870 -0.315 0.000 1.373 404 L CA 0.778 55.538 54.840 -0.134 0.000 1.227 404 L CB -0.619 41.329 42.059 -0.186 0.000 1.428 404 L HN 0.450 nan 8.230 nan 0.000 0.425 405 M N 2.167 121.605 119.600 -0.271 0.000 5.838 405 M HA 0.264 4.745 4.480 0.002 0.000 0.687 405 M C -0.766 175.425 176.300 -0.183 0.000 2.467 405 M CA 0.393 55.556 55.300 -0.229 0.000 0.221 405 M CB -0.067 32.420 32.600 -0.187 0.000 1.448 405 M HN 0.391 nan 8.290 nan 0.000 0.731 406 I N -2.409 118.016 120.570 -0.240 0.000 2.598 406 I HA -0.000 4.170 4.170 0.002 0.000 0.283 406 I C 0.567 176.470 176.117 -0.357 0.000 0.898 406 I CA -0.548 60.553 61.300 -0.331 0.000 2.116 406 I CB -0.036 37.661 38.000 -0.505 0.000 1.921 406 I HN 0.129 nan 8.210 nan 0.000 0.390 407 H N 3.695 122.621 119.070 -0.240 0.000 2.696 407 H HA 0.160 4.717 4.556 0.002 0.000 0.288 407 H C 1.017 176.332 175.328 -0.021 0.000 1.096 407 H CA 0.807 56.763 56.048 -0.155 0.000 1.202 407 H CB 0.638 30.239 29.762 -0.268 0.000 1.279 407 H HN 0.214 nan 8.280 nan 0.000 0.630 408 L N 0.329 121.543 121.223 -0.015 0.000 2.692 408 L HA 0.033 4.374 4.340 0.002 0.000 0.175 408 L C 1.934 178.797 176.870 -0.012 0.000 1.112 408 L CA 0.574 55.417 54.840 0.004 0.000 0.908 408 L CB -0.215 41.707 42.059 -0.228 0.000 1.672 408 L HN 0.028 nan 8.230 nan 0.000 0.500 409 K N 1.196 121.544 120.400 -0.087 0.000 2.515 409 K HA -0.087 4.234 4.320 0.002 0.000 0.196 409 K C 1.592 178.157 176.600 -0.059 0.000 1.038 409 K CA 1.357 57.605 56.287 -0.064 0.000 0.967 409 K CB -0.128 32.327 32.500 -0.076 0.000 0.780 409 K HN 0.250 nan 8.250 nan 0.000 0.483 410 K N -0.377 119.978 120.400 -0.076 0.000 2.365 410 K HA 0.048 4.369 4.320 0.002 0.000 0.197 410 K C 1.420 178.011 176.600 -0.015 0.000 1.042 410 K CA 0.536 56.785 56.287 -0.065 0.000 0.987 410 K CB 0.274 32.719 32.500 -0.092 0.000 0.779 410 K HN -0.039 nan 8.250 nan 0.000 0.484 411 V N 1.008 120.934 119.914 0.019 0.000 2.548 411 V HA -0.180 3.941 4.120 0.002 0.000 0.249 411 V C 1.861 177.975 176.094 0.033 0.000 1.055 411 V CA 1.782 64.110 62.300 0.048 0.000 1.065 411 V CB -0.288 31.607 31.823 0.120 0.000 0.681 411 V HN 0.354 nan 8.190 nan 0.000 0.462 412 T N -0.064 114.503 114.554 0.021 0.000 2.788 412 T HA -0.090 4.261 4.350 0.002 0.000 0.268 412 T C 1.195 175.890 174.700 -0.009 0.000 1.044 412 T CA 0.925 63.030 62.100 0.009 0.000 1.139 412 T CB -0.280 68.586 68.868 -0.004 0.000 0.867 412 T HN 0.198 nan 8.240 nan 0.000 0.454 413 M N 2.581 122.171 119.600 -0.016 0.000 3.709 413 M HA 0.240 4.721 4.480 0.002 0.000 0.197 413 M C 0.445 176.733 176.300 -0.021 0.000 1.511 413 M CA 0.486 55.772 55.300 -0.024 0.000 1.688 413 M CB -1.083 31.500 32.600 -0.028 0.000 1.109 413 M HN 0.172 nan 8.290 nan 0.000 0.561 414 N N 0.267 118.953 118.700 -0.024 0.000 2.183 414 N HA -0.079 4.661 4.740 0.002 0.000 0.214 414 N C 0.667 176.151 175.510 -0.044 0.000 1.441 414 N CA 0.230 53.264 53.050 -0.027 0.000 1.255 414 N CB 0.305 38.786 38.487 -0.010 0.000 1.072 414 N HN 0.586 nan 8.380 nan 0.000 0.650 415 E N 0.604 120.772 120.200 -0.054 0.000 2.510 415 E HA -0.102 4.249 4.350 0.002 0.000 0.202 415 E C 0.581 177.040 176.600 -0.234 0.000 1.072 415 E CA 0.899 57.243 56.400 -0.094 0.000 0.883 415 E CB -0.110 29.551 29.700 -0.066 0.000 0.818 415 E HN 0.107 nan 8.360 nan 0.000 0.548 416 K N 0.318 120.606 120.400 -0.186 0.000 2.444 416 K HA 0.063 4.384 4.320 0.002 0.000 0.193 416 K C 0.053 176.519 176.600 -0.223 0.000 1.024 416 K CA 0.819 56.969 56.287 -0.228 0.000 1.077 416 K CB 0.510 32.931 32.500 -0.132 0.000 0.833 416 K HN 0.119 nan 8.250 nan 0.000 0.517 417 D N -1.516 118.789 120.400 -0.158 0.000 2.401 417 D HA -0.025 4.616 4.640 0.002 0.000 0.269 417 D C 0.345 176.706 176.300 0.100 0.000 1.117 417 D CA 0.154 54.132 54.000 -0.038 0.000 0.829 417 D CB 0.394 41.190 40.800 -0.007 0.000 1.350 417 D HN 0.217 nan 8.370 nan 0.000 0.529 418 N N -0.608 118.156 118.700 0.108 0.000 2.145 418 N HA 0.080 4.821 4.740 0.002 0.000 0.219 418 N C 0.001 175.782 175.510 0.451 0.000 1.266 418 N CA -0.252 52.955 53.050 0.261 0.000 0.902 418 N CB -0.045 38.508 38.487 0.110 0.000 1.078 418 N HN -0.101 nan 8.380 nan 0.000 0.513 419 F N -0.903 119.048 119.950 0.002 0.000 2.935 419 F HA -0.230 4.298 4.527 0.001 0.000 0.317 419 F C -0.197 175.613 175.800 0.015 0.000 0.699 419 F CA 0.520 58.524 58.000 0.006 0.000 1.127 419 F CB -1.686 37.316 39.000 0.004 0.000 1.491 419 F HN 0.131 nan 8.300 nan 0.000 0.337 420 M N 1.053 120.756 119.600 0.172 0.000 2.264 420 M HA 0.437 4.918 4.480 0.002 0.000 0.352 420 M C 0.438 176.791 176.300 0.088 0.000 1.173 420 M CA -0.058 55.322 55.300 0.134 0.000 1.075 420 M CB 1.526 34.212 32.600 0.143 0.000 1.621 420 M HN 0.336 nan 8.290 nan 0.000 0.457 421 N N 0.828 119.576 118.700 0.079 0.000 3.102 421 N HA 0.734 5.475 4.740 0.002 0.000 0.299 421 N C 0.278 175.817 175.510 0.048 0.000 1.482 421 N CA -0.504 52.574 53.050 0.047 0.000 0.785 421 N CB 0.486 38.989 38.487 0.026 0.000 1.680 421 N HN 0.443 nan 8.380 nan 0.000 0.594 422 A N 0.277 123.110 122.820 0.022 0.000 1.862 422 A HA -0.273 4.047 4.320 0.002 0.000 0.214 422 A C 1.735 179.330 177.584 0.020 0.000 1.228 422 A CA 2.194 54.237 52.037 0.011 0.000 0.665 422 A CB -1.706 17.288 19.000 -0.010 0.000 0.845 422 A HN 0.939 nan 8.150 nan 0.000 0.459 423 E N -0.164 120.040 120.200 0.006 0.000 2.200 423 E HA -0.383 3.967 4.350 0.002 0.000 0.211 423 E C 1.850 178.464 176.600 0.024 0.000 1.048 423 E CA 2.127 58.529 56.400 0.004 0.000 0.851 423 E CB -0.416 29.283 29.700 -0.003 0.000 0.747 423 E HN 0.658 nan 8.360 nan 0.000 0.462 424 N N -0.071 118.653 118.700 0.040 0.000 2.006 424 N HA -0.182 4.559 4.740 0.002 0.000 0.196 424 N C 2.116 177.674 175.510 0.081 0.000 1.057 424 N CA 2.135 55.221 53.050 0.060 0.000 0.853 424 N CB -0.318 38.216 38.487 0.078 0.000 1.051 424 N HN 0.200 nan 8.380 nan 0.000 0.423 425 L N -0.462 120.831 121.223 0.117 0.000 2.046 425 L HA -0.028 4.313 4.340 0.002 0.000 0.208 425 L C 2.447 179.421 176.870 0.174 0.000 1.077 425 L CA 1.179 56.135 54.840 0.194 0.000 0.747 425 L CB -1.011 41.196 42.059 0.247 0.000 0.896 425 L HN 0.405 nan 8.230 nan 0.000 0.432 426 G N 0.087 108.944 108.800 0.095 0.000 2.549 426 G HA2 -0.249 3.712 3.960 0.002 0.000 0.222 426 G HA3 -0.249 3.712 3.960 0.002 0.000 0.222 426 G C 1.492 176.422 174.900 0.050 0.000 1.100 426 G CA 0.822 45.956 45.100 0.056 0.000 0.739 426 G HN 0.317 nan 8.290 nan 0.000 0.577 427 I N -0.399 120.198 120.570 0.044 0.000 2.272 427 I HA -0.059 4.112 4.170 0.002 0.000 0.235 427 I C 2.664 178.773 176.117 -0.012 0.000 1.071 427 I CA 0.560 61.868 61.300 0.015 0.000 1.374 427 I CB -0.582 37.424 38.000 0.010 0.000 1.121 427 I HN 0.059 nan 8.210 nan 0.000 0.420 428 V N 0.718 120.609 119.914 -0.040 0.000 2.527 428 V HA -0.314 3.807 4.120 0.002 0.000 0.255 428 V C 1.994 177.859 176.094 -0.382 0.000 1.081 428 V CA 2.126 64.312 62.300 -0.190 0.000 1.092 428 V CB -0.414 31.278 31.823 -0.218 0.000 0.673 428 V HN 0.292 nan 8.190 nan 0.000 0.470 429 F N 0.501 120.403 119.950 -0.079 0.000 2.453 429 F HA 0.362 4.889 4.527 0.001 0.000 0.284 429 F C 2.448 178.182 175.800 -0.111 0.000 1.065 429 F CA 0.822 58.741 58.000 -0.135 0.000 1.411 429 F CB -1.181 37.691 39.000 -0.213 0.000 1.131 429 F HN 0.192 nan 8.300 nan 0.000 0.582 430 G N 1.878 110.731 108.800 0.087 0.000 2.759 430 G HA2 -0.318 3.643 3.960 0.002 0.000 0.224 430 G HA3 -0.318 3.643 3.960 0.002 0.000 0.224 430 G C -0.725 174.200 174.900 0.042 0.000 1.173 430 G CA 1.470 46.594 45.100 0.039 0.000 0.770 430 G HN 0.218 nan 8.290 nan 0.000 0.626 431 P HA -0.062 nan 4.420 nan 0.000 0.218 431 P C 2.211 179.517 177.300 0.009 0.000 1.148 431 P CA 2.439 65.552 63.100 0.022 0.000 0.822 431 P CB -0.159 31.538 31.700 -0.004 0.000 0.784 432 T N -3.843 110.709 114.554 -0.003 0.000 3.033 432 T HA 0.071 4.421 4.350 0.002 0.000 0.248 432 T C 1.597 176.304 174.700 0.012 0.000 1.040 432 T CA 0.317 62.420 62.100 0.004 0.000 1.133 432 T CB -1.014 67.858 68.868 0.006 0.000 0.895 432 T HN -0.034 nan 8.240 nan 0.000 0.465 433 L N 0.470 121.697 121.223 0.008 0.000 2.610 433 L HA 0.391 4.732 4.340 0.002 0.000 0.232 433 L C 0.543 177.393 176.870 -0.033 0.000 1.149 433 L CA 0.418 55.227 54.840 -0.051 0.000 0.872 433 L CB -0.522 41.463 42.059 -0.123 0.000 0.992 433 L HN 0.400 nan 8.230 nan 0.000 0.447 434 M N -0.871 118.735 119.600 0.011 0.000 2.520 434 M HA 0.476 4.957 4.480 0.002 0.000 0.283 434 M C -1.043 175.279 176.300 0.037 0.000 1.237 434 M CA -0.459 54.895 55.300 0.091 0.000 0.885 434 M CB 3.297 36.040 32.600 0.238 0.000 1.727 434 M HN -0.115 nan 8.290 nan 0.000 0.468 435 R N 0.775 121.222 120.500 -0.088 0.000 2.604 435 R HA 0.548 4.889 4.340 0.002 0.000 0.270 435 R C -3.004 172.858 176.300 -0.729 0.000 1.052 435 R CA -1.744 54.202 56.100 -0.256 0.000 0.902 435 R CB 2.599 32.792 30.300 -0.179 0.000 1.233 435 R HN 0.249 nan 8.270 nan 0.000 0.455 436 P HA 0.158 nan 4.420 nan 0.000 0.284 436 P C -1.805 175.372 177.300 -0.204 0.000 1.253 436 P CA -1.351 61.290 63.100 -0.764 0.000 0.800 436 P CB 0.754 32.267 31.700 -0.311 0.000 0.961 437 P HA -0.184 nan 4.420 nan 0.000 0.219 437 P C 0.191 177.466 177.300 -0.041 0.000 1.146 437 P CA 1.192 64.288 63.100 -0.006 0.000 0.808 437 P CB 0.271 32.002 31.700 0.051 0.000 0.779 438 E N -1.499 118.675 120.200 -0.042 0.000 8.995 438 E HA -0.210 4.141 4.350 0.002 0.000 0.298 438 E C -0.499 176.059 176.600 -0.070 0.000 1.447 438 E CA 0.517 56.885 56.400 -0.054 0.000 2.523 438 E CB -1.445 28.216 29.700 -0.065 0.000 1.154 438 E HN 0.112 nan 8.360 nan 0.000 0.427 439 D N -1.447 118.889 120.400 -0.106 0.000 3.090 439 D HA -0.166 4.475 4.640 0.002 0.000 0.215 439 D C -0.261 175.992 176.300 -0.079 0.000 1.140 439 D CA 1.544 55.459 54.000 -0.142 0.000 0.937 439 D CB -1.435 39.231 40.800 -0.224 0.000 1.108 439 D HN 0.315 nan 8.370 nan 0.000 0.420 440 S N -0.521 115.153 115.700 -0.043 0.000 3.078 440 S HA 0.062 4.533 4.470 0.002 0.000 0.248 440 S C -0.010 174.589 174.600 -0.001 0.000 0.857 440 S CA 0.440 58.632 58.200 -0.013 0.000 1.139 440 S CB 0.185 63.392 63.200 0.011 0.000 1.186 440 S HN 0.235 nan 8.310 nan 0.000 0.567 441 T N 0.994 115.537 114.554 -0.018 0.000 2.765 441 T HA 0.499 4.850 4.350 0.002 0.000 0.284 441 T C 0.570 175.266 174.700 -0.007 0.000 0.946 441 T CA -0.005 62.086 62.100 -0.014 0.000 1.185 441 T CB 0.955 69.804 68.868 -0.031 0.000 0.887 441 T HN 0.531 nan 8.240 nan 0.000 0.532 442 L N 2.059 123.285 121.223 0.006 0.000 1.362 442 L HA 0.079 4.420 4.340 0.002 0.000 0.100 442 L C 1.784 178.684 176.870 0.051 0.000 1.446 442 L CA -0.060 54.795 54.840 0.025 0.000 1.142 442 L CB -0.456 41.633 42.059 0.050 0.000 2.348 442 L HN 0.582 nan 8.230 nan 0.000 0.458 443 T N -0.629 113.998 114.554 0.122 0.000 3.081 443 T HA -0.081 4.270 4.350 0.002 0.000 0.255 443 T C 1.415 176.179 174.700 0.107 0.000 1.113 443 T CA 1.336 63.580 62.100 0.240 0.000 1.082 443 T CB 0.019 68.991 68.868 0.172 0.000 0.939 443 T HN 0.434 nan 8.240 nan 0.000 0.506 444 T N 1.936 116.521 114.554 0.053 0.000 2.778 444 T HA -0.064 4.286 4.350 0.002 0.000 0.269 444 T C 1.704 176.423 174.700 0.032 0.000 1.050 444 T CA 1.046 63.185 62.100 0.064 0.000 1.137 444 T CB -0.423 68.469 68.868 0.039 0.000 0.860 444 T HN 0.361 nan 8.240 nan 0.000 0.468 445 L N -0.450 120.721 121.223 -0.086 0.000 2.240 445 L HA 0.071 4.412 4.340 0.002 0.000 0.211 445 L C 2.221 179.025 176.870 -0.109 0.000 1.106 445 L CA 0.782 55.542 54.840 -0.134 0.000 0.793 445 L CB -0.471 41.440 42.059 -0.247 0.000 0.927 445 L HN 0.328 nan 8.230 nan 0.000 0.446 446 H N -0.304 118.812 119.070 0.077 0.000 2.547 446 H HA 0.037 4.594 4.556 0.002 0.000 0.266 446 H C 0.753 176.162 175.328 0.134 0.000 0.988 446 H CA 0.486 56.592 56.048 0.097 0.000 1.147 446 H CB 0.228 30.026 29.762 0.061 0.000 1.365 446 H HN 0.409 nan 8.280 nan 0.000 0.589 447 D N -0.276 120.239 120.400 0.191 0.000 2.514 447 D HA -0.063 4.578 4.640 0.002 0.000 0.249 447 D C 2.083 178.542 176.300 0.264 0.000 1.036 447 D CA -0.010 54.089 54.000 0.164 0.000 0.911 447 D CB 0.060 40.903 40.800 0.072 0.000 1.145 447 D HN 0.128 nan 8.370 nan 0.000 0.495 448 M N 1.843 121.558 119.600 0.192 0.000 2.164 448 M HA -0.253 4.228 4.480 0.002 0.000 0.251 448 M C 1.705 178.096 176.300 0.152 0.000 1.087 448 M CA 1.515 56.909 55.300 0.157 0.000 1.071 448 M CB -0.093 32.564 32.600 0.096 0.000 1.347 448 M HN -0.187 nan 8.290 nan 0.000 0.399 449 R N -0.490 120.122 120.500 0.186 0.000 2.113 449 R HA -0.191 4.150 4.340 0.002 0.000 0.231 449 R C 2.136 178.459 176.300 0.039 0.000 1.129 449 R CA 2.525 58.670 56.100 0.075 0.000 0.915 449 R CB -1.614 28.687 30.300 0.001 0.000 0.837 449 R HN 0.551 nan 8.270 nan 0.000 0.430 450 Y N 1.842 122.142 120.300 -0.000 0.000 2.228 450 Y HA -0.266 4.285 4.550 0.001 0.000 0.285 450 Y C 2.640 178.510 175.900 -0.051 0.000 1.178 450 Y CA 1.364 59.448 58.100 -0.027 0.000 1.202 450 Y CB -0.731 37.708 38.460 -0.034 0.000 0.974 450 Y HN 0.280 nan 8.280 nan 0.000 0.527 451 Q N 0.424 120.295 119.800 0.118 0.000 1.985 451 Q HA -0.254 4.087 4.340 0.002 0.000 0.207 451 Q C 2.209 178.213 176.000 0.007 0.000 0.996 451 Q CA 2.070 57.899 55.803 0.043 0.000 0.851 451 Q CB -0.297 28.498 28.738 0.096 0.000 0.921 451 Q HN 0.475 nan 8.270 nan 0.000 0.418 452 K N 0.253 120.662 120.400 0.016 0.000 2.113 452 K HA -0.213 4.108 4.320 0.002 0.000 0.208 452 K C 2.045 178.627 176.600 -0.030 0.000 1.047 452 K CA 1.099 57.384 56.287 -0.003 0.000 0.928 452 K CB -0.267 32.231 32.500 -0.003 0.000 0.716 452 K HN 0.087 nan 8.250 nan 0.000 0.446 453 L N 1.474 122.668 121.223 -0.047 0.000 1.948 453 L HA -0.205 4.136 4.340 0.002 0.000 0.212 453 L C 1.915 178.744 176.870 -0.069 0.000 1.074 453 L CA 1.615 56.414 54.840 -0.069 0.000 0.753 453 L CB -0.575 41.422 42.059 -0.102 0.000 0.888 453 L HN 0.076 nan 8.230 nan 0.000 0.432 454 I N -0.429 120.097 120.570 -0.074 0.000 2.132 454 I HA -0.401 3.770 4.170 0.002 0.000 0.238 454 I C 2.572 178.593 176.117 -0.161 0.000 1.012 454 I CA 2.031 63.245 61.300 -0.143 0.000 1.288 454 I CB -1.657 36.207 38.000 -0.226 0.000 0.997 454 I HN 0.198 nan 8.210 nan 0.000 0.402 455 V N 0.686 120.517 119.914 -0.139 0.000 2.231 455 V HA -0.362 3.759 4.120 0.002 0.000 0.250 455 V C 2.686 178.724 176.094 -0.092 0.000 1.058 455 V CA 2.446 64.673 62.300 -0.122 0.000 1.022 455 V CB -0.994 30.794 31.823 -0.059 0.000 0.640 455 V HN 0.561 nan 8.190 nan 0.000 0.445 456 Q N -0.299 119.466 119.800 -0.058 0.000 2.077 456 Q HA -0.256 4.085 4.340 0.002 0.000 0.206 456 Q C 2.262 178.227 176.000 -0.058 0.000 0.989 456 Q CA 2.573 58.350 55.803 -0.043 0.000 0.853 456 Q CB -0.266 28.452 28.738 -0.033 0.000 0.907 456 Q HN 0.682 nan 8.270 nan 0.000 0.418 457 I N 0.689 121.216 120.570 -0.071 0.000 2.208 457 I HA -0.331 3.840 4.170 0.002 0.000 0.245 457 I C 2.366 178.431 176.117 -0.087 0.000 1.097 457 I CA 1.055 62.311 61.300 -0.074 0.000 1.363 457 I CB -0.330 37.624 38.000 -0.075 0.000 1.051 457 I HN 0.297 nan 8.210 nan 0.000 0.413 458 L N 0.401 121.562 121.223 -0.104 0.000 2.083 458 L HA -0.195 4.146 4.340 0.002 0.000 0.209 458 L C 2.473 179.317 176.870 -0.043 0.000 1.083 458 L CA 1.340 56.126 54.840 -0.090 0.000 0.752 458 L CB -0.465 41.549 42.059 -0.075 0.000 0.899 458 L HN 0.243 nan 8.230 nan 0.000 0.433 459 I N -0.810 119.725 120.570 -0.059 0.000 2.439 459 I HA -0.198 3.973 4.170 0.002 0.000 0.251 459 I C 2.339 178.432 176.117 -0.041 0.000 1.139 459 I CA 1.004 62.273 61.300 -0.051 0.000 1.438 459 I CB -0.313 37.650 38.000 -0.061 0.000 1.085 459 I HN 0.291 nan 8.210 nan 0.000 0.427 460 E N 1.650 121.822 120.200 -0.047 0.000 2.001 460 E HA -0.158 4.193 4.350 0.002 0.000 0.193 460 E C 0.870 177.439 176.600 -0.052 0.000 0.994 460 E CA 1.259 57.633 56.400 -0.045 0.000 0.815 460 E CB 0.017 29.690 29.700 -0.045 0.000 0.770 460 E HN 0.467 nan 8.360 nan 0.000 0.453 461 N N 1.601 120.259 118.700 -0.070 0.000 2.509 461 N HA -0.065 4.676 4.740 0.002 0.000 0.239 461 N C 0.806 176.248 175.510 -0.115 0.000 1.215 461 N CA 0.013 53.010 53.050 -0.089 0.000 0.882 461 N CB 0.243 38.668 38.487 -0.103 0.000 1.189 461 N HN 0.178 nan 8.380 nan 0.000 0.490 462 E N 1.467 121.630 120.200 -0.061 0.000 2.035 462 E HA -0.273 4.078 4.350 0.002 0.000 0.204 462 E C -0.226 176.374 176.600 -0.000 0.000 1.025 462 E CA 1.350 57.758 56.400 0.012 0.000 0.835 462 E CB -0.263 29.467 29.700 0.051 0.000 0.764 462 E HN 0.319 nan 8.360 nan 0.000 0.457 463 D N -0.683 119.715 120.400 -0.002 0.000 2.608 463 D HA 0.149 4.790 4.640 0.002 0.000 0.224 463 D C 0.067 176.343 176.300 -0.040 0.000 1.123 463 D CA 0.039 54.042 54.000 0.006 0.000 1.030 463 D CB 0.179 40.981 40.800 0.005 0.000 1.093 463 D HN 0.014 nan 8.370 nan 0.000 0.497 464 V N 1.216 121.074 119.914 -0.092 0.000 3.034 464 V HA -0.035 4.086 4.120 0.002 0.000 0.243 464 V C 1.624 177.601 176.094 -0.195 0.000 1.717 464 V CA -0.069 62.157 62.300 -0.125 0.000 1.035 464 V CB -0.197 31.547 31.823 -0.132 0.000 0.973 464 V HN 0.282 nan 8.190 nan 0.000 0.404 465 L N 0.370 121.401 121.223 -0.320 0.000 2.298 465 L HA 0.369 4.710 4.340 0.002 0.000 0.209 465 L C 0.542 177.224 176.870 -0.312 0.000 1.084 465 L CA 1.114 55.684 54.840 -0.449 0.000 0.816 465 L CB 0.280 41.840 42.059 -0.831 0.000 0.967 465 L HN 0.518 nan 8.230 nan 0.000 0.460 466 F N 0.000 119.996 119.950 0.076 0.000 2.286 466 F HA 0.000 4.528 4.527 0.002 0.000 0.279 466 F CA 0.000 58.069 58.000 0.115 0.000 1.383 466 F CB 0.000 39.050 39.000 0.084 0.000 1.145 466 F HN 0.000 nan 8.300 nan 0.000 0.574