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 1x2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQXPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRX EEDNVRLARR SSGGGAVFHD LGNTCFTFXA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKGXXXX XXRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADXLQQE CEALLVDFPE QEKELRELSA WXAGAVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 2 T N 0.009 114.540 114.554 -0.038 0.000 3.086 2 T HA 0.473 4.823 4.350 -0.001 0.000 0.250 2 T C 0.177 174.840 174.700 -0.062 0.000 1.074 2 T CA 0.158 62.226 62.100 -0.053 0.000 0.988 2 T CB -0.479 68.344 68.868 -0.076 0.000 0.988 2 T HN 0.296 nan 8.240 nan 0.000 0.530 3 L N 1.551 122.764 121.223 -0.017 0.000 2.346 3 L HA 0.681 5.020 4.340 -0.001 0.000 0.274 3 L C -0.189 176.773 176.870 0.154 0.000 1.007 3 L CA -1.294 53.593 54.840 0.078 0.000 0.818 3 L CB 1.830 43.947 42.059 0.097 0.000 1.284 3 L HN -0.040 nan 8.230 nan 0.000 0.424 4 R N 2.837 123.469 120.500 0.220 0.000 2.534 4 R HA 0.606 4.945 4.340 -0.001 0.000 0.301 4 R C -1.321 175.120 176.300 0.235 0.000 0.961 4 R CA -0.868 55.337 56.100 0.174 0.000 0.871 4 R CB 2.575 32.922 30.300 0.079 0.000 1.170 4 R HN 0.382 nan 8.270 nan 0.000 0.446 5 L N 4.089 125.444 121.223 0.220 0.000 2.342 5 L HA 0.474 4.814 4.340 -0.001 0.000 0.276 5 L C -1.434 175.508 176.870 0.120 0.000 0.997 5 L CA -0.333 54.614 54.840 0.179 0.000 0.838 5 L CB 1.115 43.362 42.059 0.313 0.000 1.224 5 L HN 0.493 nan 8.230 nan 0.000 0.416 6 L N 6.026 127.316 121.223 0.111 0.000 2.322 6 L HA 0.615 4.955 4.340 -0.001 0.000 0.281 6 L C -0.787 176.274 176.870 0.318 0.000 1.014 6 L CA -0.679 54.256 54.840 0.158 0.000 0.815 6 L CB 1.798 43.872 42.059 0.024 0.000 1.247 6 L HN 0.415 nan 8.230 nan 0.000 0.421 7 I N 2.138 122.868 120.570 0.267 0.000 2.439 7 I HA 0.190 4.360 4.170 -0.001 0.000 0.285 7 I C 0.097 176.407 176.117 0.322 0.000 1.021 7 I CA -0.145 61.311 61.300 0.260 0.000 1.091 7 I CB 1.794 39.886 38.000 0.153 0.000 1.242 7 I HN 0.558 nan 8.210 nan 0.000 0.439 8 S N 3.808 119.778 115.700 0.450 0.000 2.499 8 S HA 0.162 4.632 4.470 -0.001 0.000 0.275 8 S C 0.557 175.326 174.600 0.282 0.000 1.257 8 S CA -0.181 58.294 58.200 0.458 0.000 1.050 8 S CB 0.438 64.034 63.200 0.660 0.000 0.937 8 S HN 0.547 nan 8.310 nan 0.000 0.490 9 D N 2.993 123.487 120.400 0.157 0.000 2.358 9 D HA 0.208 4.847 4.640 -0.001 0.000 0.224 9 D C 0.014 176.239 176.300 -0.126 0.000 1.123 9 D CA 0.153 54.171 54.000 0.030 0.000 0.833 9 D CB 0.278 41.072 40.800 -0.011 0.000 0.946 9 D HN 0.391 nan 8.370 nan 0.000 0.505 10 S N -0.662 115.006 115.700 -0.054 0.000 2.503 10 S HA 0.250 4.720 4.470 -0.001 0.000 0.301 10 S C -0.069 174.558 174.600 0.045 0.000 1.087 10 S CA -0.628 57.463 58.200 -0.182 0.000 1.042 10 S CB 0.473 63.506 63.200 -0.278 0.000 1.043 10 S HN 0.020 nan 8.310 nan 0.000 0.489 11 Y N 1.239 121.554 120.300 0.024 0.000 2.461 11 Y HA 0.305 4.854 4.550 -0.001 0.000 0.277 11 Y C 0.909 176.800 175.900 -0.015 0.000 1.182 11 Y CA -1.079 57.025 58.100 0.007 0.000 1.276 11 Y CB -0.507 37.937 38.460 -0.028 0.000 1.087 11 Y HN 0.566 nan 8.280 nan 0.000 0.519 12 D N 3.095 123.582 120.400 0.145 0.000 2.338 12 D HA 0.039 4.678 4.640 -0.001 0.000 0.255 12 D C -1.734 174.578 176.300 0.020 0.000 1.237 12 D CA -1.952 52.111 54.000 0.104 0.000 0.883 12 D CB 1.703 42.662 40.800 0.265 0.000 1.087 12 D HN 0.077 nan 8.370 nan 0.000 0.485 13 P HA -0.060 nan 4.420 nan 0.000 0.223 13 P C 1.313 178.427 177.300 -0.310 0.000 1.151 13 P CA 0.695 63.542 63.100 -0.422 0.000 0.787 13 P CB 0.131 31.398 31.700 -0.722 0.000 0.788 14 W N -1.064 120.338 121.300 0.170 0.000 2.453 14 W HA 0.029 4.688 4.660 -0.001 0.000 0.289 14 W C 2.215 178.908 176.519 0.289 0.000 1.215 14 W CA 0.001 57.482 57.345 0.228 0.000 1.297 14 W CB -1.658 27.970 29.460 0.279 0.000 1.113 14 W HN -0.083 nan 8.180 nan 0.000 0.551 15 F N 2.832 122.992 119.950 0.350 0.000 2.075 15 F HA -0.252 4.274 4.527 -0.001 0.000 0.297 15 F C 2.041 177.804 175.800 -0.062 0.000 1.113 15 F CA 1.974 59.928 58.000 -0.075 0.000 1.218 15 F CB -0.746 38.125 39.000 -0.215 0.000 0.984 15 F HN -0.280 nan 8.300 nan 0.000 0.472 16 N N 0.786 119.450 118.700 -0.061 0.000 2.166 16 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 16 N C 2.027 177.240 175.510 -0.496 0.000 1.019 16 N CA 1.590 54.450 53.050 -0.317 0.000 0.856 16 N CB -0.588 37.714 38.487 -0.309 0.000 0.993 16 N HN 0.379 nan 8.380 nan 0.000 0.426 17 L N 0.435 121.464 121.223 -0.323 0.000 2.156 17 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 17 L C 2.335 179.112 176.870 -0.154 0.000 1.095 17 L CA 0.626 55.330 54.840 -0.226 0.000 0.770 17 L CB -0.304 41.710 42.059 -0.074 0.000 0.914 17 L HN 0.094 nan 8.230 nan 0.000 0.439 18 A N -0.350 122.384 122.820 -0.143 0.000 1.930 18 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 18 A C 2.305 179.793 177.584 -0.161 0.000 1.175 18 A CA 1.446 53.387 52.037 -0.160 0.000 0.627 18 A CB -0.683 18.192 19.000 -0.208 0.000 0.815 18 A HN 0.168 nan 8.150 nan 0.000 0.443 19 V N 0.346 120.085 119.914 -0.291 0.000 2.255 19 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 19 V C 2.418 178.322 176.094 -0.316 0.000 1.051 19 V CA 2.346 64.378 62.300 -0.446 0.000 1.018 19 V CB -0.955 30.223 31.823 -1.076 0.000 0.641 19 V HN 0.626 nan 8.190 nan 0.000 0.445 20 E N -0.314 119.775 120.200 -0.186 0.000 2.097 20 E HA -0.319 4.031 4.350 -0.001 0.000 0.196 20 E C 2.252 178.877 176.600 0.041 0.000 1.000 20 E CA 1.673 58.116 56.400 0.072 0.000 0.804 20 E CB -0.151 29.627 29.700 0.130 0.000 0.740 20 E HN 0.571 nan 8.360 nan 0.000 0.454 21 E N 0.220 120.387 120.200 -0.055 0.000 2.110 21 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 21 E C 1.984 178.579 176.600 -0.008 0.000 0.988 21 E CA 0.975 57.342 56.400 -0.055 0.000 0.804 21 E CB -0.172 29.471 29.700 -0.095 0.000 0.745 21 E HN 0.227 nan 8.360 nan 0.000 0.458 22 C N -0.233 119.052 119.300 -0.025 0.000 2.446 22 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 22 C C 2.529 177.519 174.990 -0.001 0.000 1.275 22 C CA 0.400 59.412 59.018 -0.009 0.000 1.727 22 C CB -0.958 26.796 27.740 0.022 0.000 2.010 22 C HN 0.447 nan 8.230 nan 0.000 0.486 23 I N 0.183 120.769 120.570 0.026 0.000 2.163 23 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 23 I C 2.353 178.566 176.117 0.160 0.000 1.085 23 I CA 1.861 63.229 61.300 0.113 0.000 1.347 23 I CB -0.488 37.643 38.000 0.219 0.000 1.044 23 I HN 0.284 nan 8.210 nan 0.000 0.408 24 F N 1.967 121.863 119.950 -0.090 0.000 2.206 24 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 24 F C 2.503 178.186 175.800 -0.195 0.000 1.090 24 F CA 1.574 59.383 58.000 -0.318 0.000 1.323 24 F CB -0.017 38.526 39.000 -0.761 0.000 1.028 24 F HN -0.034 nan 8.300 nan 0.000 0.492 25 R N -1.528 118.889 120.500 -0.139 0.000 2.513 25 R HA 0.257 4.597 4.340 -0.001 0.000 0.245 25 R C 0.440 176.666 176.300 -0.123 0.000 0.908 25 R CA -0.310 55.659 56.100 -0.218 0.000 1.023 25 R CB -0.144 30.087 30.300 -0.116 0.000 1.338 25 R HN 0.146 nan 8.270 nan 0.000 0.575 29 A N 0.118 122.923 122.820 -0.024 0.000 2.324 29 A HA 0.302 4.621 4.320 -0.001 0.000 0.240 29 A C 1.052 178.638 177.584 0.003 0.000 1.347 29 A CA 1.414 53.445 52.037 -0.012 0.000 1.036 29 A CB -0.566 18.425 19.000 -0.014 0.000 0.917 29 A HN 0.518 nan 8.150 nan 0.000 0.519 30 T N -1.208 113.345 114.554 -0.002 0.000 3.040 30 T HA 0.225 4.575 4.350 -0.001 0.000 0.266 30 T C 0.576 175.274 174.700 -0.004 0.000 1.005 30 T CA 0.273 62.373 62.100 0.001 0.000 0.906 30 T CB -0.022 68.844 68.868 -0.003 0.000 1.082 30 T HN 0.678 nan 8.240 nan 0.000 0.531 31 Q N 0.417 120.213 119.800 -0.006 0.000 2.633 31 Q HA 0.679 5.019 4.340 -0.001 0.000 0.292 31 Q C -1.225 174.765 176.000 -0.017 0.000 1.089 31 Q CA -1.100 54.695 55.803 -0.014 0.000 0.811 31 Q CB 1.593 30.331 28.738 0.001 0.000 1.472 31 Q HN -0.017 nan 8.270 nan 0.000 0.464 32 R N 0.171 120.652 120.500 -0.032 0.000 2.338 32 R HA 0.533 4.873 4.340 -0.001 0.000 0.317 32 R C -1.264 175.155 176.300 0.199 0.000 0.968 32 R CA -0.391 55.712 56.100 0.005 0.000 0.849 32 R CB 1.484 31.627 30.300 -0.262 0.000 1.128 32 R HN 0.228 nan 8.270 nan 0.000 0.448 33 V N 4.420 124.419 119.914 0.142 0.000 2.459 33 V HA 0.474 4.593 4.120 -0.001 0.000 0.295 33 V C -0.976 175.020 176.094 -0.163 0.000 1.029 33 V CA -0.894 61.440 62.300 0.057 0.000 0.874 33 V CB 1.692 33.532 31.823 0.029 0.000 0.985 33 V HN 0.511 nan 8.190 nan 0.000 0.438 34 L N 5.724 126.706 121.223 -0.402 0.000 2.356 34 L HA 0.752 5.091 4.340 -0.001 0.000 0.277 34 L C -1.390 175.318 176.870 -0.270 0.000 0.996 34 L CA -0.261 54.133 54.840 -0.744 0.000 0.822 34 L CB 1.539 42.687 42.059 -1.518 0.000 1.256 34 L HN 0.547 nan 8.230 nan 0.000 0.413 35 F N 6.078 125.823 119.950 -0.341 0.000 2.507 35 F HA 0.746 5.272 4.527 -0.001 0.000 0.325 35 F C -1.854 173.986 175.800 0.067 0.000 1.116 35 F CA -1.285 56.670 58.000 -0.074 0.000 0.930 35 F CB 1.449 40.445 39.000 -0.007 0.000 1.146 35 F HN 0.381 nan 8.300 nan 0.000 0.447 36 L N 7.258 128.406 121.223 -0.126 0.000 2.381 36 L HA 0.572 4.912 4.340 -0.001 0.000 0.274 36 L C -1.283 175.514 176.870 -0.122 0.000 0.988 36 L CA -0.533 54.178 54.840 -0.215 0.000 0.824 36 L CB 1.635 43.612 42.059 -0.137 0.000 1.263 36 L HN 0.746 nan 8.230 nan 0.000 0.410 37 W N 2.888 123.981 121.300 -0.345 0.000 3.005 37 W HA 0.710 5.370 4.660 -0.001 0.000 0.343 37 W C -1.636 174.814 176.519 -0.114 0.000 1.243 37 W CA -1.041 56.161 57.345 -0.239 0.000 1.186 37 W CB 1.615 30.742 29.460 -0.556 0.000 1.453 37 W HN 0.602 nan 8.180 nan 0.000 0.575 38 R N 1.043 121.607 120.500 0.107 0.000 2.764 38 R HA 0.626 4.966 4.340 -0.001 0.000 0.270 38 R C -1.362 175.030 176.300 0.154 0.000 1.014 38 R CA -0.921 55.152 56.100 -0.044 0.000 0.904 38 R CB 1.572 31.661 30.300 -0.352 0.000 1.236 38 R HN 0.329 nan 8.270 nan 0.000 0.466 39 N N -0.219 118.522 118.700 0.069 0.000 2.319 39 N HA 0.497 5.237 4.740 -0.001 0.000 0.305 39 N C -0.697 174.741 175.510 -0.120 0.000 1.103 39 N CA -0.500 52.558 53.050 0.015 0.000 0.815 39 N CB 2.043 40.472 38.487 -0.095 0.000 1.288 39 N HN 0.773 nan 8.380 nan 0.000 0.493 40 A N 0.315 123.075 122.820 -0.100 0.000 2.267 40 A HA 0.191 4.511 4.320 -0.001 0.000 0.271 40 A C -0.360 177.099 177.584 -0.209 0.000 1.131 40 A CA -0.363 51.581 52.037 -0.155 0.000 0.818 40 A CB -0.094 18.879 19.000 -0.045 0.000 1.118 40 A HN 0.606 nan 8.150 nan 0.000 0.501 41 D N 1.086 121.369 120.400 -0.194 0.000 2.662 41 D HA 0.234 4.873 4.640 -0.001 0.000 0.233 41 D C -0.273 175.784 176.300 -0.404 0.000 1.129 41 D CA 1.440 55.253 54.000 -0.311 0.000 0.851 41 D CB -0.071 40.703 40.800 -0.044 0.000 1.152 41 D HN 0.380 nan 8.370 nan 0.000 0.507 42 T N 0.924 115.068 114.554 -0.682 0.000 3.041 42 T HA 0.291 4.641 4.350 -0.001 0.000 0.321 42 T C -0.418 174.016 174.700 -0.444 0.000 1.184 42 T CA -0.689 61.129 62.100 -0.471 0.000 1.050 42 T CB 1.758 70.359 68.868 -0.445 0.000 1.159 42 T HN -0.020 nan 8.240 nan 0.000 0.469 43 V N 3.062 122.855 119.914 -0.202 0.000 2.383 43 V HA 0.456 4.576 4.120 -0.001 0.000 0.275 43 V C -0.064 175.963 176.094 -0.112 0.000 1.036 43 V CA -0.627 61.638 62.300 -0.058 0.000 0.889 43 V CB 1.463 33.298 31.823 0.019 0.000 0.985 43 V HN 0.733 nan 8.190 nan 0.000 0.459 44 V N 6.892 126.774 119.914 -0.053 0.000 2.370 44 V HA 0.492 4.612 4.120 -0.001 0.000 0.279 44 V C 0.049 176.116 176.094 -0.045 0.000 1.029 44 V CA -0.411 61.849 62.300 -0.068 0.000 0.870 44 V CB 1.221 33.025 31.823 -0.031 0.000 0.984 44 V HN 0.800 nan 8.190 nan 0.000 0.451 45 I N 1.817 122.326 120.570 -0.101 0.000 2.707 45 I HA 0.935 5.105 4.170 -0.001 0.000 0.309 45 I C 0.788 176.861 176.117 -0.074 0.000 1.001 45 I CA -0.521 60.721 61.300 -0.097 0.000 1.129 45 I CB 1.570 39.466 38.000 -0.172 0.000 1.308 45 I HN 0.594 nan 8.210 nan 0.000 0.466 46 G N 2.717 111.496 108.800 -0.034 0.000 2.651 46 G HA2 0.188 4.147 3.960 -0.001 0.000 0.260 46 G HA3 0.188 4.147 3.960 -0.001 0.000 0.260 46 G C 0.699 175.577 174.900 -0.036 0.000 1.216 46 G CA -0.509 44.591 45.100 -0.000 0.000 0.913 46 G HN 0.978 nan 8.290 nan 0.000 0.535 47 R N -1.101 119.407 120.500 0.013 0.000 2.189 47 R HA 0.197 4.536 4.340 -0.001 0.000 0.218 47 R C 1.632 177.919 176.300 -0.021 0.000 1.074 47 R CA 1.428 57.518 56.100 -0.018 0.000 0.991 47 R CB 0.005 30.407 30.300 0.169 0.000 0.883 47 R HN 0.341 nan 8.270 nan 0.000 0.457 48 A N 0.719 123.566 122.820 0.044 0.000 2.460 48 A HA 0.189 4.509 4.320 -0.001 0.000 0.258 48 A C -0.006 177.713 177.584 0.225 0.000 1.300 48 A CA -0.454 51.641 52.037 0.097 0.000 0.913 48 A CB 0.100 19.146 19.000 0.076 0.000 1.031 48 A HN 0.345 nan 8.150 nan 0.000 0.512 49 Q N 0.117 120.005 119.800 0.146 0.000 2.221 49 Q HA 0.253 4.592 4.340 -0.001 0.000 0.242 49 Q C -0.752 175.303 176.000 0.092 0.000 0.940 49 Q CA -0.713 55.167 55.803 0.129 0.000 0.896 49 Q CB 1.035 29.771 28.738 -0.003 0.000 1.226 49 Q HN 0.370 nan 8.270 nan 0.000 0.463 50 N N 1.959 120.581 118.700 -0.131 0.000 2.501 50 N HA 0.191 4.931 4.740 -0.001 0.000 0.245 50 N C -2.171 173.174 175.510 -0.275 0.000 0.974 50 N CA -2.234 50.533 53.050 -0.472 0.000 0.941 50 N CB 1.156 38.967 38.487 -1.126 0.000 1.122 50 N HN 0.235 nan 8.380 nan 0.000 0.507 51 P HA -0.026 nan 4.420 nan 0.000 0.226 51 P C 0.578 177.691 177.300 -0.312 0.000 1.153 51 P CA 0.860 63.724 63.100 -0.393 0.000 0.777 51 P CB 0.055 31.350 31.700 -0.674 0.000 0.794 52 W N 0.870 122.138 121.300 -0.054 0.000 2.584 52 W HA 0.145 4.805 4.660 -0.001 0.000 0.264 52 W C 2.537 179.044 176.519 -0.020 0.000 1.264 52 W CA 0.299 57.646 57.345 0.003 0.000 1.306 52 W CB -0.387 29.075 29.460 0.003 0.000 1.110 52 W HN -0.068 nan 8.180 nan 0.000 0.606 53 K N 0.911 121.375 120.400 0.106 0.000 2.128 53 K HA -0.091 4.229 4.320 -0.001 0.000 0.202 53 K C 1.572 178.187 176.600 0.026 0.000 1.050 53 K CA 1.100 57.422 56.287 0.059 0.000 0.966 53 K CB -0.039 32.473 32.500 0.020 0.000 0.759 53 K HN 0.032 nan 8.250 nan 0.000 0.454 54 E N 0.282 120.470 120.200 -0.020 0.000 2.112 54 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 54 E C 0.617 177.213 176.600 -0.006 0.000 0.979 54 E CA 0.421 56.807 56.400 -0.023 0.000 0.814 54 E CB 0.092 29.760 29.700 -0.053 0.000 0.762 54 E HN 0.238 nan 8.360 nan 0.000 0.460 55 C N 1.924 121.216 119.300 -0.014 0.000 2.411 55 C HA 0.319 4.779 4.460 -0.001 0.000 0.330 55 C C 0.556 175.590 174.990 0.073 0.000 1.224 55 C CA -1.315 57.714 59.018 0.018 0.000 1.770 55 C CB 0.658 28.371 27.740 -0.046 0.000 2.297 55 C HN 0.205 nan 8.230 nan 0.000 0.507 56 N N 1.532 120.299 118.700 0.112 0.000 2.508 56 N HA 0.037 4.776 4.740 -0.001 0.000 0.253 56 N C 1.300 176.915 175.510 0.176 0.000 1.145 56 N CA 0.185 53.315 53.050 0.133 0.000 0.973 56 N CB 0.953 39.505 38.487 0.109 0.000 1.305 56 N HN 0.919 nan 8.380 nan 0.000 0.506 57 T N 1.114 115.769 114.554 0.168 0.000 2.857 57 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 57 T C 1.852 176.668 174.700 0.194 0.000 1.048 57 T CA 0.647 62.858 62.100 0.185 0.000 1.139 57 T CB 0.060 69.049 68.868 0.201 0.000 0.874 57 T HN 0.362 nan 8.240 nan 0.000 0.455 58 R N 1.988 122.597 120.500 0.182 0.000 2.080 58 R HA 0.072 4.411 4.340 -0.001 0.000 0.236 58 R C 1.599 177.993 176.300 0.156 0.000 1.137 58 R CA 1.076 57.267 56.100 0.152 0.000 0.943 58 R CB -0.820 29.554 30.300 0.124 0.000 0.846 58 R HN 0.490 nan 8.270 nan 0.000 0.431 62 E N 1.403 121.676 120.200 0.122 0.000 2.110 62 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 62 E C 0.653 177.322 176.600 0.115 0.000 0.988 62 E CA 1.463 57.928 56.400 0.109 0.000 0.804 62 E CB 0.037 29.801 29.700 0.108 0.000 0.745 62 E HN 0.143 nan 8.360 nan 0.000 0.458 63 D N -0.245 120.243 120.400 0.146 0.000 2.339 63 D HA 0.047 4.686 4.640 -0.001 0.000 0.217 63 D C -0.588 175.767 176.300 0.092 0.000 1.050 63 D CA 0.070 54.157 54.000 0.145 0.000 0.856 63 D CB -0.153 40.800 40.800 0.255 0.000 0.922 63 D HN 0.168 nan 8.370 nan 0.000 0.518 64 N N -0.421 118.327 118.700 0.080 0.000 2.740 64 N HA -0.149 4.591 4.740 -0.001 0.000 0.248 64 N C -0.930 174.603 175.510 0.038 0.000 1.062 64 N CA -0.214 52.880 53.050 0.073 0.000 0.704 64 N CB -1.111 37.423 38.487 0.079 0.000 0.968 64 N HN -0.004 nan 8.380 nan 0.000 0.547 65 V N 0.763 120.662 119.914 -0.024 0.000 2.439 65 V HA 0.313 4.433 4.120 -0.001 0.000 0.282 65 V C 0.965 177.042 176.094 -0.028 0.000 1.039 65 V CA -0.460 61.777 62.300 -0.105 0.000 0.913 65 V CB 1.605 33.199 31.823 -0.382 0.000 0.983 65 V HN 0.208 nan 8.190 nan 0.000 0.460 66 R N 2.861 123.341 120.500 -0.035 0.000 2.560 66 R HA 0.593 4.932 4.340 -0.001 0.000 0.270 66 R C -0.830 175.471 176.300 0.002 0.000 1.074 66 R CA -0.675 55.470 56.100 0.076 0.000 1.140 66 R CB 0.901 31.152 30.300 -0.081 0.000 1.073 66 R HN 0.511 nan 8.270 nan 0.000 0.527 67 L N 1.151 122.437 121.223 0.106 0.000 2.322 67 L HA 0.615 4.954 4.340 -0.001 0.000 0.281 67 L C -1.185 175.710 176.870 0.042 0.000 1.014 67 L CA -0.045 54.710 54.840 -0.140 0.000 0.815 67 L CB 1.718 43.407 42.059 -0.617 0.000 1.247 67 L HN 0.772 nan 8.230 nan 0.000 0.421 68 A N 5.327 128.092 122.820 -0.091 0.000 2.371 68 A HA 0.739 5.058 4.320 -0.001 0.000 0.311 68 A C -1.002 176.519 177.584 -0.105 0.000 1.068 68 A CA -0.763 51.293 52.037 0.032 0.000 0.744 68 A CB 1.238 20.163 19.000 -0.124 0.000 1.239 68 A HN 0.728 nan 8.150 nan 0.000 0.435 69 R N 1.966 122.392 120.500 -0.125 0.000 2.294 69 R HA 0.459 4.799 4.340 -0.001 0.000 0.319 69 R C 0.175 176.522 176.300 0.078 0.000 0.984 69 R CA -0.528 55.415 56.100 -0.262 0.000 0.861 69 R CB 0.804 30.609 30.300 -0.825 0.000 1.104 69 R HN 0.962 nan 8.270 nan 0.000 0.451 70 R N 1.400 121.952 120.500 0.087 0.000 2.549 70 R HA 0.242 4.581 4.340 -0.001 0.000 0.259 70 R C 0.324 176.807 176.300 0.305 0.000 1.095 70 R CA -0.247 55.977 56.100 0.207 0.000 1.148 70 R CB 1.104 31.477 30.300 0.122 0.000 1.181 70 R HN 0.644 nan 8.270 nan 0.000 0.571 71 S N -0.643 115.209 115.700 0.252 0.000 2.535 71 S HA 0.020 4.489 4.470 -0.001 0.000 0.214 71 S C 0.473 175.146 174.600 0.122 0.000 0.980 71 S CA -0.060 58.292 58.200 0.253 0.000 0.907 71 S CB -0.118 63.134 63.200 0.087 0.000 0.790 71 S HN 0.685 nan 8.310 nan 0.000 0.510 72 S N 0.508 116.254 115.700 0.076 0.000 2.669 72 S HA 0.760 5.230 4.470 -0.001 0.000 0.270 72 S C 0.891 175.541 174.600 0.084 0.000 1.225 72 S CA -0.366 57.872 58.200 0.063 0.000 0.991 72 S CB 0.511 63.746 63.200 0.059 0.000 0.987 72 S HN 0.461 nan 8.310 nan 0.000 0.552 73 G N -0.466 108.382 108.800 0.080 0.000 2.468 73 G HA2 0.570 4.529 3.960 -0.001 0.000 0.264 73 G HA3 0.570 4.529 3.960 -0.001 0.000 0.264 73 G C 0.620 175.565 174.900 0.075 0.000 1.460 73 G CA -0.300 44.847 45.100 0.078 0.000 1.060 73 G HN 1.927 nan 8.290 nan 0.000 0.543 74 G N -2.719 106.127 108.800 0.077 0.000 2.631 74 G HA2 0.452 4.411 3.960 -0.001 0.000 0.504 74 G HA3 0.452 4.411 3.960 -0.001 0.000 0.504 74 G C 0.255 175.187 174.900 0.053 0.000 1.306 74 G CA -0.003 45.139 45.100 0.070 0.000 0.897 74 G HN 1.704 nan 8.290 nan 0.000 0.520 75 G N -0.876 107.950 108.800 0.044 0.000 2.671 75 G HA2 0.880 4.840 3.960 -0.001 0.000 0.275 75 G HA3 0.880 4.840 3.960 -0.001 0.000 0.275 75 G C 0.487 175.400 174.900 0.022 0.000 1.368 75 G CA 0.506 45.623 45.100 0.029 0.000 1.044 75 G HN 2.137 nan 8.290 nan 0.000 0.543 76 A N -1.291 121.540 122.820 0.018 0.000 2.388 76 A HA 0.597 4.916 4.320 -0.001 0.000 0.257 76 A C -0.393 177.222 177.584 0.052 0.000 1.095 76 A CA -0.165 51.888 52.037 0.026 0.000 0.791 76 A CB 0.805 19.821 19.000 0.026 0.000 1.029 76 A HN 0.783 nan 8.150 nan 0.000 0.489 77 V N 1.997 121.955 119.914 0.073 0.000 2.823 77 V HA 0.530 4.649 4.120 -0.001 0.000 0.312 77 V C -1.049 175.140 176.094 0.158 0.000 1.072 77 V CA -0.410 61.942 62.300 0.087 0.000 0.937 77 V CB 1.880 33.742 31.823 0.065 0.000 1.013 77 V HN 0.825 nan 8.190 nan 0.000 0.430 78 F N 3.630 123.572 119.950 -0.014 0.000 2.469 78 F HA 0.607 5.134 4.527 -0.001 0.000 0.332 78 F C -0.054 175.709 175.800 -0.061 0.000 1.103 78 F CA -0.187 57.817 58.000 0.007 0.000 0.979 78 F CB 1.048 40.055 39.000 0.012 0.000 1.137 78 F HN 0.496 nan 8.300 nan 0.000 0.463 79 H N 4.039 122.668 119.070 -0.736 0.000 2.524 79 H HA 0.376 4.932 4.556 -0.001 0.000 0.353 79 H C -1.134 173.797 175.328 -0.663 0.000 1.136 79 H CA -0.572 55.177 56.048 -0.497 0.000 1.193 79 H CB 2.076 31.625 29.762 -0.355 0.000 1.558 79 H HN 0.708 nan 8.280 nan 0.000 0.515 80 D N 1.068 121.338 120.400 -0.218 0.000 2.867 80 D HA 0.092 4.732 4.640 -0.001 0.000 0.308 80 D C 0.577 176.779 176.300 -0.164 0.000 1.202 80 D CA -0.777 53.122 54.000 -0.168 0.000 1.035 80 D CB 0.556 41.353 40.800 -0.006 0.000 1.427 80 D HN 0.318 nan 8.370 nan 0.000 0.570 81 L N -0.293 120.814 121.223 -0.193 0.000 2.478 81 L HA 0.253 4.592 4.340 -0.001 0.000 0.223 81 L C 1.930 178.679 176.870 -0.201 0.000 1.140 81 L CA 0.953 55.625 54.840 -0.281 0.000 0.842 81 L CB -0.202 41.629 42.059 -0.381 0.000 0.953 81 L HN 0.659 nan 8.230 nan 0.000 0.452 82 G N -0.667 108.059 108.800 -0.123 0.000 3.088 82 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.212 82 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.212 82 G C 0.112 174.958 174.900 -0.091 0.000 1.173 82 G CA -0.242 44.808 45.100 -0.082 0.000 0.779 82 G HN 0.282 nan 8.290 nan 0.000 0.540 83 N N 0.086 118.703 118.700 -0.138 0.000 2.400 83 N HA 0.504 5.244 4.740 -0.001 0.000 0.288 83 N C -0.840 174.557 175.510 -0.189 0.000 1.024 83 N CA -0.067 52.876 53.050 -0.179 0.000 0.894 83 N CB 1.783 40.110 38.487 -0.266 0.000 1.173 83 N HN -0.173 nan 8.380 nan 0.000 0.487 84 T N 1.557 116.019 114.554 -0.154 0.000 2.807 84 T HA 0.517 4.867 4.350 -0.001 0.000 0.279 84 T C -0.688 173.827 174.700 -0.308 0.000 0.993 84 T CA -0.274 61.765 62.100 -0.102 0.000 0.970 84 T CB 0.409 69.331 68.868 0.089 0.000 0.950 84 T HN 0.440 nan 8.240 nan 0.000 0.441 85 C N 3.725 122.654 119.300 -0.618 0.000 2.614 85 C HA 0.917 5.376 4.460 -0.001 0.000 0.320 85 C C -0.825 173.565 174.990 -0.999 0.000 1.200 85 C CA -1.055 57.300 59.018 -1.105 0.000 1.700 85 C CB 0.301 26.727 27.740 -2.190 0.000 2.275 85 C HN 0.925 nan 8.230 nan 0.000 0.492 86 F N -0.357 119.177 119.950 -0.694 0.000 2.591 86 F HA 0.778 5.304 4.527 -0.001 0.000 0.309 86 F C -0.528 175.144 175.800 -0.212 0.000 1.098 86 F CA -0.811 56.909 58.000 -0.466 0.000 0.937 86 F CB 1.107 39.900 39.000 -0.346 0.000 1.250 86 F HN 0.386 nan 8.300 nan 0.000 0.447 87 T N 3.434 117.983 114.554 -0.008 0.000 2.937 87 T HA 0.623 4.973 4.350 -0.001 0.000 0.297 87 T C -1.091 173.470 174.700 -0.231 0.000 0.991 87 T CA -0.338 61.761 62.100 -0.002 0.000 0.990 87 T CB 0.891 69.877 68.868 0.197 0.000 0.991 87 T HN 0.483 nan 8.240 nan 0.000 0.440 91 G N 0.454 109.296 108.800 0.070 0.000 2.544 91 G HA2 0.483 4.443 3.960 -0.001 0.000 0.242 91 G HA3 0.483 4.443 3.960 -0.001 0.000 0.242 91 G C -0.066 174.938 174.900 0.174 0.000 1.247 91 G CA -0.129 45.031 45.100 0.101 0.000 0.840 91 G HN 0.816 nan 8.290 nan 0.000 0.578 92 K N 1.112 121.603 120.400 0.151 0.000 2.098 92 K HA 0.318 4.638 4.320 -0.001 0.000 0.257 92 K C -0.957 175.709 176.600 0.111 0.000 0.999 92 K CA -1.355 55.026 56.287 0.157 0.000 0.924 92 K CB 1.406 33.987 32.500 0.134 0.000 1.028 92 K HN 0.300 nan 8.250 nan 0.000 0.466 93 P HA -0.118 nan 4.420 nan 0.000 0.231 93 P C 0.717 178.101 177.300 0.140 0.000 1.168 93 P CA 0.708 63.874 63.100 0.110 0.000 0.779 93 P CB 0.280 32.027 31.700 0.078 0.000 0.844 94 E N -0.122 120.173 120.200 0.159 0.000 2.136 94 E HA -0.226 4.124 4.350 -0.001 0.000 0.202 94 E C -0.097 176.663 176.600 0.266 0.000 1.019 94 E CA 0.921 57.438 56.400 0.195 0.000 0.819 94 E CB -0.334 29.486 29.700 0.200 0.000 0.739 94 E HN 0.308 nan 8.360 nan 0.000 0.458 95 Y N 1.065 121.460 120.300 0.159 0.000 2.387 95 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 95 Y C -0.670 175.329 175.900 0.165 0.000 1.133 95 Y CA -0.219 57.991 58.100 0.184 0.000 1.152 95 Y CB 1.199 39.799 38.460 0.235 0.000 1.215 95 Y HN 0.111 nan 8.280 nan 0.000 0.466 96 D N 1.539 121.613 120.400 -0.543 0.000 2.643 96 D HA 0.214 4.853 4.640 -0.001 0.000 0.283 96 D C -0.097 175.631 176.300 -0.954 0.000 1.242 96 D CA -0.957 52.733 54.000 -0.515 0.000 0.863 96 D CB 1.394 42.033 40.800 -0.268 0.000 1.382 96 D HN 0.397 nan 8.370 nan 0.000 0.444 97 K N -0.875 118.947 120.400 -0.963 0.000 2.281 97 K HA -0.160 4.159 4.320 -0.001 0.000 0.203 97 K C 1.642 177.825 176.600 -0.695 0.000 1.046 97 K CA 1.949 57.547 56.287 -1.147 0.000 0.938 97 K CB -0.343 31.261 32.500 -1.494 0.000 0.737 97 K HN 0.619 nan 8.250 nan 0.000 0.458 98 T N -0.714 113.535 114.554 -0.509 0.000 2.821 98 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 98 T C 1.930 176.447 174.700 -0.305 0.000 1.046 98 T CA 0.955 62.853 62.100 -0.336 0.000 1.139 98 T CB -0.315 68.415 68.868 -0.230 0.000 0.871 98 T HN 0.104 nan 8.240 nan 0.000 0.454 99 I N 2.901 123.270 120.570 -0.335 0.000 2.052 99 I HA -0.231 3.939 4.170 -0.001 0.000 0.235 99 I C 3.174 179.065 176.117 -0.378 0.000 1.046 99 I CA 2.069 63.164 61.300 -0.340 0.000 1.308 99 I CB -1.380 36.491 38.000 -0.215 0.000 1.031 99 I HN 0.484 nan 8.210 nan 0.000 0.395 100 S N 0.447 115.950 115.700 -0.328 0.000 2.374 100 S HA -0.204 4.266 4.470 -0.001 0.000 0.227 100 S C 1.984 176.280 174.600 -0.507 0.000 1.037 100 S CA 2.081 59.853 58.200 -0.712 0.000 1.024 100 S CB -1.269 61.491 63.200 -0.733 0.000 0.861 100 S HN 0.443 nan 8.310 nan 0.000 0.456 101 T N 2.393 116.778 114.554 -0.281 0.000 2.684 101 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 101 T C 2.253 176.841 174.700 -0.187 0.000 1.036 101 T CA 1.831 63.827 62.100 -0.174 0.000 1.148 101 T CB -0.821 67.944 68.868 -0.172 0.000 0.863 101 T HN 0.704 nan 8.240 nan 0.000 0.436 102 S N 0.974 116.552 115.700 -0.203 0.000 2.382 102 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 102 S C 2.112 176.623 174.600 -0.148 0.000 1.027 102 S CA 0.884 58.991 58.200 -0.154 0.000 0.991 102 S CB -0.643 62.472 63.200 -0.141 0.000 0.823 102 S HN 0.508 nan 8.310 nan 0.000 0.469 103 I N 1.188 121.633 120.570 -0.208 0.000 2.208 103 I HA -0.139 4.031 4.170 -0.001 0.000 0.245 103 I C 2.409 178.464 176.117 -0.103 0.000 1.097 103 I CA 1.263 62.487 61.300 -0.126 0.000 1.363 103 I CB -0.371 37.566 38.000 -0.106 0.000 1.051 103 I HN 0.244 nan 8.210 nan 0.000 0.413 104 V N 0.815 120.615 119.914 -0.190 0.000 2.358 104 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 104 V C 2.346 178.366 176.094 -0.123 0.000 1.047 104 V CA 1.438 63.619 62.300 -0.199 0.000 1.035 104 V CB -0.484 31.116 31.823 -0.372 0.000 0.658 104 V HN 0.360 nan 8.190 nan 0.000 0.452 105 L N 0.327 121.487 121.223 -0.105 0.000 2.042 105 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 105 L C 2.484 179.323 176.870 -0.052 0.000 1.076 105 L CA 1.576 56.375 54.840 -0.068 0.000 0.749 105 L CB -0.735 41.287 42.059 -0.063 0.000 0.893 105 L HN 0.391 nan 8.230 nan 0.000 0.432 106 N N 0.191 118.862 118.700 -0.049 0.000 2.188 106 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 106 N C 1.865 177.360 175.510 -0.025 0.000 1.018 106 N CA 1.434 54.467 53.050 -0.028 0.000 0.858 106 N CB -0.333 38.146 38.487 -0.014 0.000 0.989 106 N HN 0.307 nan 8.380 nan 0.000 0.426 107 A N 1.252 124.051 122.820 -0.034 0.000 1.877 107 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 107 A C 2.373 179.935 177.584 -0.036 0.000 1.186 107 A CA 0.981 52.997 52.037 -0.034 0.000 0.620 107 A CB -0.807 18.162 19.000 -0.052 0.000 0.822 107 A HN 0.210 nan 8.150 nan 0.000 0.443 108 L N -0.078 121.119 121.223 -0.042 0.000 2.017 108 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 108 L C 2.691 179.546 176.870 -0.025 0.000 1.073 108 L CA 1.555 56.375 54.840 -0.034 0.000 0.745 108 L CB -0.671 41.367 42.059 -0.035 0.000 0.894 108 L HN 0.615 nan 8.230 nan 0.000 0.432 109 N N 0.870 119.556 118.700 -0.024 0.000 2.036 109 N HA -0.253 4.486 4.740 -0.001 0.000 0.195 109 N C 1.758 177.259 175.510 -0.013 0.000 1.037 109 N CA 1.943 54.983 53.050 -0.018 0.000 0.855 109 N CB 0.029 38.506 38.487 -0.017 0.000 1.033 109 N HN 0.325 nan 8.380 nan 0.000 0.423 110 A N 0.800 123.612 122.820 -0.013 0.000 2.131 110 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 110 A C 2.272 179.851 177.584 -0.009 0.000 1.158 110 A CA 0.763 52.795 52.037 -0.008 0.000 0.665 110 A CB -0.371 18.627 19.000 -0.004 0.000 0.795 110 A HN 0.415 nan 8.150 nan 0.000 0.460 111 L N -2.132 119.082 121.223 -0.014 0.000 2.554 111 L HA 0.253 4.593 4.340 -0.001 0.000 0.225 111 L C 1.530 178.393 176.870 -0.012 0.000 1.104 111 L CA 0.594 55.425 54.840 -0.014 0.000 0.866 111 L CB 0.147 42.194 42.059 -0.020 0.000 1.047 111 L HN 0.549 nan 8.230 nan 0.000 0.468 112 G N 0.336 109.129 108.800 -0.011 0.000 2.135 112 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.183 112 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.183 112 G C -0.197 174.697 174.900 -0.011 0.000 1.004 112 G CA -0.285 44.809 45.100 -0.010 0.000 0.677 112 G HN 0.037 nan 8.290 nan 0.000 0.512 113 V N 1.758 121.664 119.914 -0.013 0.000 2.417 113 V HA 0.667 4.787 4.120 -0.001 0.000 0.291 113 V C 0.743 176.828 176.094 -0.015 0.000 1.024 113 V CA -0.102 62.190 62.300 -0.014 0.000 0.861 113 V CB 1.852 33.666 31.823 -0.015 0.000 0.985 113 V HN 0.926 nan 8.190 nan 0.000 0.436 114 S N 4.073 119.765 115.700 -0.013 0.000 2.411 114 S HA 0.771 5.240 4.470 -0.001 0.000 0.304 114 S C -0.088 174.504 174.600 -0.014 0.000 1.098 114 S CA -0.227 57.965 58.200 -0.014 0.000 1.068 114 S CB 0.925 64.118 63.200 -0.012 0.000 1.032 114 S HN 1.112 nan 8.310 nan 0.000 0.511 115 A N 2.457 125.267 122.820 -0.017 0.000 2.386 115 A HA 0.887 5.207 4.320 -0.001 0.000 0.308 115 A C -0.294 177.279 177.584 -0.018 0.000 1.128 115 A CA -0.795 51.233 52.037 -0.016 0.000 0.789 115 A CB 1.570 20.560 19.000 -0.017 0.000 1.325 115 A HN 0.862 nan 8.150 nan 0.000 0.437 116 E N 0.336 120.526 120.200 -0.016 0.000 2.390 116 E HA 0.600 4.949 4.350 -0.001 0.000 0.277 116 E C -0.581 176.010 176.600 -0.015 0.000 0.939 116 E CA -0.749 55.640 56.400 -0.019 0.000 0.769 116 E CB 2.081 31.771 29.700 -0.017 0.000 1.251 116 E HN 1.063 nan 8.360 nan 0.000 0.450 117 A N 1.559 124.366 122.820 -0.022 0.000 2.483 117 A HA 0.371 4.691 4.320 -0.001 0.000 0.238 117 A C -0.117 177.461 177.584 -0.011 0.000 1.070 117 A CA 0.416 52.443 52.037 -0.017 0.000 0.770 117 A CB 0.587 19.567 19.000 -0.034 0.000 1.008 117 A HN 0.335 nan 8.150 nan 0.000 0.497 118 S N 1.175 116.874 115.700 -0.001 0.000 2.673 118 S HA 0.579 5.049 4.470 -0.001 0.000 0.256 118 S C -0.007 174.597 174.600 0.007 0.000 1.141 118 S CA 0.869 59.070 58.200 0.001 0.000 1.109 118 S CB -0.369 62.833 63.200 0.004 0.000 1.101 118 S HN 2.819 nan 8.310 nan 0.000 0.471 119 G N 4.431 113.233 108.800 0.003 0.000 2.660 119 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 119 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 119 G C 0.093 174.997 174.900 0.005 0.000 1.345 119 G CA -0.060 45.046 45.100 0.009 0.000 0.877 119 G HN 0.728 nan 8.290 nan 0.000 0.549 120 R N 0.179 120.688 120.500 0.016 0.000 2.240 120 R HA 0.134 4.474 4.340 -0.001 0.000 0.203 120 R C 1.925 178.242 176.300 0.028 0.000 1.011 120 R CA 1.347 57.451 56.100 0.007 0.000 1.007 120 R CB -0.052 30.262 30.300 0.022 0.000 0.911 120 R HN 0.426 nan 8.270 nan 0.000 0.468 121 N N -0.425 118.311 118.700 0.059 0.000 2.516 121 N HA 0.018 4.757 4.740 -0.001 0.000 0.197 121 N C -0.383 175.195 175.510 0.113 0.000 1.064 121 N CA 0.482 53.596 53.050 0.107 0.000 0.866 121 N CB 0.502 39.052 38.487 0.106 0.000 1.255 121 N HN 0.017 nan 8.380 nan 0.000 0.447 122 D N 0.793 121.235 120.400 0.071 0.000 2.294 122 D HA 0.388 5.028 4.640 -0.001 0.000 0.250 122 D C 0.126 176.457 176.300 0.053 0.000 1.058 122 D CA -0.167 53.870 54.000 0.061 0.000 0.950 122 D CB 1.801 42.622 40.800 0.035 0.000 1.158 122 D HN -0.068 nan 8.370 nan 0.000 0.453 123 L N 0.536 121.789 121.223 0.050 0.000 2.346 123 L HA 0.654 4.994 4.340 -0.001 0.000 0.274 123 L C -0.511 176.369 176.870 0.016 0.000 1.007 123 L CA -1.029 53.829 54.840 0.030 0.000 0.818 123 L CB 2.139 44.219 42.059 0.034 0.000 1.284 123 L HN -0.024 nan 8.230 nan 0.000 0.424 124 V N 2.389 122.306 119.914 0.005 0.000 2.841 124 V HA 0.473 4.593 4.120 -0.001 0.000 0.310 124 V C -0.685 175.406 176.094 -0.004 0.000 1.090 124 V CA -0.665 61.636 62.300 0.000 0.000 0.930 124 V CB 2.971 34.794 31.823 0.000 0.000 1.014 124 V HN 0.470 nan 8.190 nan 0.000 0.425 125 V N 3.253 123.164 119.914 -0.006 0.000 2.427 125 V HA 0.636 4.755 4.120 -0.001 0.000 0.286 125 V C -0.018 176.071 176.094 -0.008 0.000 1.034 125 V CA -0.889 61.406 62.300 -0.008 0.000 0.893 125 V CB 1.370 33.188 31.823 -0.009 0.000 0.982 125 V HN 0.767 nan 8.190 nan 0.000 0.452 126 K N 3.260 123.655 120.400 -0.008 0.000 2.368 126 K HA 0.455 4.775 4.320 -0.001 0.000 0.282 126 K C -0.091 176.505 176.600 -0.008 0.000 1.035 126 K CA 0.078 56.360 56.287 -0.008 0.000 0.973 126 K CB 1.231 33.726 32.500 -0.008 0.000 0.957 126 K HN 0.900 nan 8.250 nan 0.000 0.474 127 T N 1.019 115.568 114.554 -0.007 0.000 2.903 127 T HA 0.123 4.473 4.350 -0.001 0.000 0.299 127 T C 1.549 176.245 174.700 -0.007 0.000 1.093 127 T CA -0.699 61.397 62.100 -0.007 0.000 1.002 127 T CB 2.005 70.869 68.868 -0.007 0.000 1.127 127 T HN 0.222 nan 8.240 nan 0.000 0.488 128 V N 1.937 121.847 119.914 -0.007 0.000 2.282 128 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 128 V C 1.668 177.758 176.094 -0.006 0.000 1.057 128 V CA 1.910 64.206 62.300 -0.006 0.000 1.032 128 V CB -0.448 31.371 31.823 -0.006 0.000 0.645 128 V HN 0.833 nan 8.190 nan 0.000 0.447 129 E N 0.195 120.391 120.200 -0.007 0.000 2.365 129 E HA 0.411 4.761 4.350 -0.001 0.000 0.188 129 E C 0.729 177.325 176.600 -0.007 0.000 1.102 129 E CA 0.649 57.045 56.400 -0.007 0.000 0.927 129 E CB -0.322 29.373 29.700 -0.007 0.000 1.073 129 E HN 0.637 nan 8.360 nan 0.000 0.467 130 G N 0.583 109.380 108.800 -0.006 0.000 2.712 130 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.683 130 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.683 130 G C -1.159 173.737 174.900 -0.006 0.000 1.320 130 G CA -0.937 44.159 45.100 -0.006 0.000 0.847 130 G HN 0.127 nan 8.290 nan 0.000 0.553 131 D N 0.978 121.374 120.400 -0.006 0.000 2.450 131 D HA 0.415 5.054 4.640 -0.001 0.000 0.247 131 D C 0.880 177.177 176.300 -0.005 0.000 1.162 131 D CA 0.527 54.524 54.000 -0.005 0.000 0.879 131 D CB 0.429 41.227 40.800 -0.004 0.000 1.163 131 D HN 0.425 nan 8.370 nan 0.000 0.472 132 R N 2.432 122.929 120.500 -0.006 0.000 2.437 132 R HA 0.250 4.590 4.340 -0.001 0.000 0.310 132 R C 0.112 176.409 176.300 -0.005 0.000 0.955 132 R CA -0.763 55.333 56.100 -0.007 0.000 0.851 132 R CB 1.710 32.005 30.300 -0.008 0.000 1.161 132 R HN 0.273 nan 8.270 nan 0.000 0.446 133 K N 2.761 123.158 120.400 -0.005 0.000 2.379 133 K HA 0.093 4.413 4.320 -0.001 0.000 0.284 133 K C 0.806 177.403 176.600 -0.006 0.000 1.044 133 K CA 0.139 56.424 56.287 -0.003 0.000 0.974 133 K CB 0.857 33.356 32.500 -0.003 0.000 0.962 133 K HN 0.475 nan 8.250 nan 0.000 0.474 134 V N -0.183 119.730 119.914 -0.001 0.000 3.477 134 V HA 0.269 4.389 4.120 -0.001 0.000 0.297 134 V C 0.153 176.249 176.094 0.004 0.000 1.433 134 V CA -0.267 62.031 62.300 -0.004 0.000 1.052 134 V CB 0.800 32.621 31.823 -0.004 0.000 0.895 134 V HN 0.503 nan 8.190 nan 0.000 0.438 135 S N -0.330 115.380 115.700 0.017 0.000 2.562 135 S HA 0.760 5.229 4.470 -0.001 0.000 0.274 135 S C -0.270 174.351 174.600 0.034 0.000 1.160 135 S CA 0.205 58.429 58.200 0.040 0.000 0.933 135 S CB 1.389 64.656 63.200 0.111 0.000 1.100 135 S HN 0.937 nan 8.310 nan 0.000 0.468 136 G N 1.597 110.393 108.800 -0.006 0.000 2.432 136 G HA2 0.770 4.730 3.960 -0.001 0.000 0.331 136 G HA3 0.770 4.730 3.960 -0.001 0.000 0.331 136 G C -0.508 174.381 174.900 -0.017 0.000 1.170 136 G CA -0.181 44.914 45.100 -0.007 0.000 0.943 136 G HN 1.334 nan 8.290 nan 0.000 0.483 137 S N -0.944 114.785 115.700 0.048 0.000 2.672 137 S HA 0.885 5.354 4.470 -0.001 0.000 0.271 137 S C -0.874 173.821 174.600 0.159 0.000 1.171 137 S CA -0.090 58.153 58.200 0.071 0.000 0.817 137 S CB 1.544 64.925 63.200 0.302 0.000 1.150 137 S HN 2.217 nan 8.310 nan 0.000 0.478 138 A N 0.457 123.453 122.820 0.294 0.000 2.549 138 A HA 0.777 5.097 4.320 -0.001 0.000 0.297 138 A C -2.021 175.978 177.584 0.692 0.000 1.061 138 A CA -0.558 51.723 52.037 0.407 0.000 0.690 138 A CB 1.274 20.465 19.000 0.319 0.000 1.287 138 A HN 1.377 nan 8.150 nan 0.000 0.402 139 Y N 1.888 122.428 120.300 0.400 0.000 2.425 139 Y HA 0.767 5.317 4.550 -0.000 0.000 0.344 139 Y C -0.367 175.738 175.900 0.341 0.000 0.969 139 Y CA -0.735 57.597 58.100 0.386 0.000 1.052 139 Y CB 1.457 40.016 38.460 0.166 0.000 1.215 139 Y HN 0.707 nan 8.280 nan 0.000 0.451 140 R N 4.115 124.506 120.500 -0.182 0.000 2.744 140 R HA 0.429 4.769 4.340 -0.001 0.000 0.279 140 R C -1.298 174.897 176.300 -0.176 0.000 0.977 140 R CA -0.926 55.147 56.100 -0.046 0.000 0.906 140 R CB 2.279 32.656 30.300 0.128 0.000 1.197 140 R HN 0.835 nan 8.270 nan 0.000 0.463 141 E N 0.358 120.556 120.200 -0.004 0.000 2.277 141 E HA 0.493 4.843 4.350 -0.001 0.000 0.266 141 E C -0.559 176.081 176.600 0.067 0.000 0.901 141 E CA -0.609 55.814 56.400 0.038 0.000 0.782 141 E CB 2.659 32.416 29.700 0.096 0.000 1.228 141 E HN 0.317 nan 8.360 nan 0.000 0.424 142 T N 0.623 115.190 114.554 0.022 0.000 2.762 142 T HA 0.225 4.574 4.350 -0.001 0.000 0.272 142 T C 0.859 175.551 174.700 -0.014 0.000 0.982 142 T CA -0.626 61.447 62.100 -0.046 0.000 1.013 142 T CB 1.113 69.858 68.868 -0.205 0.000 1.309 142 T HN 0.301 nan 8.240 nan 0.000 0.572 143 K N 0.715 121.093 120.400 -0.037 0.000 2.062 143 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 143 K C 1.431 178.027 176.600 -0.006 0.000 1.051 143 K CA 1.491 57.770 56.287 -0.014 0.000 0.941 143 K CB 0.040 32.524 32.500 -0.025 0.000 0.719 143 K HN 0.547 nan 8.250 nan 0.000 0.440 144 D N 0.489 120.871 120.400 -0.030 0.000 2.367 144 D HA -0.054 4.585 4.640 -0.001 0.000 0.207 144 D C 0.428 176.739 176.300 0.017 0.000 1.034 144 D CA 0.109 54.101 54.000 -0.012 0.000 0.861 144 D CB 0.190 40.968 40.800 -0.037 0.000 0.943 144 D HN 0.190 nan 8.370 nan 0.000 0.515 145 R N -1.623 118.892 120.500 0.025 0.000 2.752 145 R HA 0.671 5.011 4.340 -0.001 0.000 0.271 145 R C -0.807 175.594 176.300 0.169 0.000 1.026 145 R CA -1.044 55.107 56.100 0.085 0.000 0.901 145 R CB 0.926 31.242 30.300 0.026 0.000 1.243 145 R HN -0.079 nan 8.270 nan 0.000 0.463 146 G N 0.383 109.371 108.800 0.314 0.000 2.453 146 G HA2 0.682 4.642 3.960 -0.001 0.000 0.323 146 G HA3 0.682 4.642 3.960 -0.001 0.000 0.323 146 G C -2.006 173.150 174.900 0.427 0.000 1.198 146 G CA -0.755 44.596 45.100 0.419 0.000 0.959 146 G HN 0.459 nan 8.290 nan 0.000 0.482 147 F N 1.359 121.344 119.950 0.058 0.000 2.588 147 F HA 0.553 5.079 4.527 -0.001 0.000 0.318 147 F C -1.098 174.869 175.800 0.278 0.000 1.155 147 F CA -0.787 57.318 58.000 0.175 0.000 0.967 147 F CB 1.902 41.015 39.000 0.188 0.000 1.236 147 F HN 0.596 nan 8.300 nan 0.000 0.455 148 H N 5.920 124.965 119.070 -0.042 0.000 2.782 148 H HA 0.454 5.009 4.556 -0.001 0.000 0.347 148 H C -1.617 173.867 175.328 0.259 0.000 1.038 148 H CA -0.599 55.664 56.048 0.360 0.000 1.255 148 H CB 1.508 31.700 29.762 0.717 0.000 1.623 148 H HN 0.971 nan 8.280 nan 0.000 0.525 149 H N 2.136 121.160 119.070 -0.077 0.000 2.930 149 H HA 0.719 5.274 4.556 -0.001 0.000 0.371 149 H C -0.997 174.022 175.328 -0.516 0.000 1.169 149 H CA -1.063 54.788 56.048 -0.329 0.000 1.157 149 H CB 2.551 32.227 29.762 -0.142 0.000 1.789 149 H HN 0.771 nan 8.280 nan 0.000 0.547 150 G N 0.340 108.412 108.800 -1.212 0.000 2.554 150 G HA2 0.482 4.442 3.960 -0.001 0.000 0.306 150 G HA3 0.482 4.442 3.960 -0.001 0.000 0.306 150 G C -1.169 173.022 174.900 -1.182 0.000 1.320 150 G CA -0.425 44.065 45.100 -1.016 0.000 0.800 150 G HN 0.948 nan 8.290 nan 0.000 0.481 151 T N -1.808 112.389 114.554 -0.594 0.000 2.907 151 T HA 0.773 5.123 4.350 -0.001 0.000 0.292 151 T C -0.695 173.922 174.700 -0.138 0.000 1.043 151 T CA -0.698 61.148 62.100 -0.425 0.000 1.003 151 T CB 1.827 70.458 68.868 -0.395 0.000 1.084 151 T HN 0.485 nan 8.240 nan 0.000 0.483 152 L N 2.098 123.270 121.223 -0.086 0.000 2.329 152 L HA 0.512 4.852 4.340 -0.001 0.000 0.279 152 L C -0.471 176.360 176.870 -0.066 0.000 1.014 152 L CA -1.192 53.638 54.840 -0.017 0.000 0.814 152 L CB 1.720 43.798 42.059 0.032 0.000 1.257 152 L HN 0.566 nan 8.230 nan 0.000 0.424 153 L N 4.624 125.817 121.223 -0.051 0.000 2.282 153 L HA 0.138 4.478 4.340 -0.001 0.000 0.287 153 L C 0.422 177.270 176.870 -0.037 0.000 1.075 153 L CA -0.289 54.517 54.840 -0.055 0.000 0.839 153 L CB 0.848 42.879 42.059 -0.047 0.000 1.219 153 L HN 0.613 nan 8.230 nan 0.000 0.434 154 L N 2.280 123.481 121.223 -0.037 0.000 2.262 154 L HA 0.150 4.490 4.340 -0.001 0.000 0.197 154 L C 1.282 178.139 176.870 -0.022 0.000 1.073 154 L CA 1.126 55.952 54.840 -0.023 0.000 0.800 154 L CB -0.215 41.836 42.059 -0.013 0.000 0.987 154 L HN 0.681 nan 8.230 nan 0.000 0.470 155 N N -0.422 118.262 118.700 -0.028 0.000 2.550 155 N HA 0.190 4.930 4.740 -0.001 0.000 0.277 155 N C -0.557 174.941 175.510 -0.019 0.000 1.595 155 N CA -0.032 53.005 53.050 -0.021 0.000 0.888 155 N CB 0.663 39.139 38.487 -0.018 0.000 1.424 155 N HN 0.120 nan 8.380 nan 0.000 0.501 156 A N 0.816 123.623 122.820 -0.022 0.000 2.477 156 A HA 0.102 4.421 4.320 -0.001 0.000 0.246 156 A C 0.073 177.666 177.584 0.014 0.000 1.078 156 A CA 0.203 52.239 52.037 -0.003 0.000 0.770 156 A CB 0.366 19.354 19.000 -0.019 0.000 1.011 156 A HN 0.414 nan 8.150 nan 0.000 0.494 157 D N 2.190 122.618 120.400 0.047 0.000 2.325 157 D HA 0.287 4.926 4.640 -0.001 0.000 0.251 157 D C 0.764 177.061 176.300 -0.006 0.000 1.196 157 D CA -0.029 53.981 54.000 0.017 0.000 0.866 157 D CB 0.586 41.395 40.800 0.013 0.000 1.101 157 D HN 0.414 nan 8.370 nan 0.000 0.476 158 L N 2.750 123.955 121.223 -0.030 0.000 2.375 158 L HA -0.032 4.308 4.340 -0.001 0.000 0.215 158 L C 2.397 179.222 176.870 -0.075 0.000 1.108 158 L CA 0.346 55.163 54.840 -0.038 0.000 0.830 158 L CB -0.294 41.747 42.059 -0.031 0.000 0.959 158 L HN 0.352 nan 8.230 nan 0.000 0.457 159 S N -0.209 115.435 115.700 -0.093 0.000 2.387 159 S HA -0.098 4.372 4.470 -0.001 0.000 0.226 159 S C 2.121 176.605 174.600 -0.193 0.000 1.026 159 S CA 0.236 58.365 58.200 -0.118 0.000 0.972 159 S CB -0.284 62.856 63.200 -0.100 0.000 0.814 159 S HN 0.294 nan 8.310 nan 0.000 0.477 160 R N 0.761 121.095 120.500 -0.276 0.000 2.117 160 R HA -0.074 4.266 4.340 -0.001 0.000 0.243 160 R C 2.255 178.272 176.300 -0.472 0.000 1.143 160 R CA 1.343 57.181 56.100 -0.437 0.000 0.968 160 R CB -1.277 28.596 30.300 -0.712 0.000 0.863 160 R HN 0.460 nan 8.270 nan 0.000 0.444 161 L N 1.026 122.005 121.223 -0.407 0.000 1.990 161 L HA -0.184 4.156 4.340 -0.001 0.000 0.213 161 L C 2.319 179.137 176.870 -0.087 0.000 1.072 161 L CA 2.240 56.997 54.840 -0.139 0.000 0.755 161 L CB -0.911 41.148 42.059 -0.001 0.000 0.889 161 L HN 0.174 nan 8.230 nan 0.000 0.432 162 A N -0.468 122.270 122.820 -0.137 0.000 2.032 162 A HA -0.233 4.086 4.320 -0.001 0.000 0.221 162 A C 1.888 179.343 177.584 -0.215 0.000 1.165 162 A CA 1.851 53.808 52.037 -0.134 0.000 0.645 162 A CB -0.895 18.034 19.000 -0.119 0.000 0.807 162 A HN 0.704 nan 8.150 nan 0.000 0.453 163 N N -1.429 117.033 118.700 -0.396 0.000 2.573 163 N HA -0.088 4.652 4.740 -0.001 0.000 0.187 163 N C 0.214 175.274 175.510 -0.750 0.000 1.107 163 N CA 1.062 53.739 53.050 -0.621 0.000 0.918 163 N CB -0.276 37.663 38.487 -0.914 0.000 0.966 163 N HN 0.707 nan 8.380 nan 0.000 0.448 164 Y N -0.200 120.070 120.300 -0.051 0.000 2.500 164 Y HA 0.396 4.945 4.550 -0.001 0.000 0.246 164 Y C 0.478 176.376 175.900 -0.003 0.000 1.146 164 Y CA -0.347 57.749 58.100 -0.006 0.000 1.230 164 Y CB 0.518 38.997 38.460 0.032 0.000 1.214 164 Y HN -0.157 nan 8.280 nan 0.000 0.526 165 L N 0.821 122.073 121.223 0.049 0.000 2.331 165 L HA 0.407 4.747 4.340 -0.001 0.000 0.275 165 L C -0.242 176.632 176.870 0.006 0.000 1.022 165 L CA -0.954 53.906 54.840 0.033 0.000 0.812 165 L CB 1.001 43.070 42.059 0.017 0.000 1.257 165 L HN 0.035 nan 8.230 nan 0.000 0.435 166 N N 1.791 120.500 118.700 0.015 0.000 2.503 166 N HA 0.267 5.007 4.740 -0.001 0.000 0.267 166 N C -2.287 173.220 175.510 -0.004 0.000 1.214 166 N CA -1.094 51.963 53.050 0.010 0.000 0.959 166 N CB 0.279 38.782 38.487 0.027 0.000 1.142 166 N HN 0.325 nan 8.380 nan 0.000 0.455 167 P HA 0.077 nan 4.420 nan 0.000 0.268 167 P C -0.631 176.661 177.300 -0.013 0.000 1.204 167 P CA 0.095 63.186 63.100 -0.016 0.000 0.768 167 P CB 0.476 32.166 31.700 -0.017 0.000 0.842 168 D N 2.381 122.768 120.400 -0.021 0.000 2.472 168 D HA 0.103 4.743 4.640 -0.001 0.000 0.234 168 D C 0.544 176.822 176.300 -0.036 0.000 1.088 168 D CA -0.512 53.473 54.000 -0.026 0.000 0.882 168 D CB 0.802 41.583 40.800 -0.032 0.000 1.037 168 D HN 0.015 nan 8.370 nan 0.000 0.520 169 K N 2.098 122.479 120.400 -0.032 0.000 2.063 169 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 169 K C 1.633 178.202 176.600 -0.053 0.000 1.048 169 K CA 1.342 57.607 56.287 -0.036 0.000 0.928 169 K CB 0.009 32.492 32.500 -0.027 0.000 0.713 169 K HN 0.305 nan 8.250 nan 0.000 0.442 170 K N 0.780 121.139 120.400 -0.068 0.000 2.155 170 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 170 K C 2.132 178.663 176.600 -0.115 0.000 1.052 170 K CA 0.927 57.154 56.287 -0.101 0.000 0.948 170 K CB -0.045 32.375 32.500 -0.132 0.000 0.728 170 K HN 0.126 nan 8.250 nan 0.000 0.448 171 K N 1.575 121.916 120.400 -0.098 0.000 2.057 171 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 171 K C 2.052 178.608 176.600 -0.073 0.000 1.050 171 K CA 0.832 57.065 56.287 -0.091 0.000 0.935 171 K CB 0.012 32.470 32.500 -0.070 0.000 0.715 171 K HN 0.032 nan 8.250 nan 0.000 0.439 172 L N 0.451 121.638 121.223 -0.060 0.000 2.017 172 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 172 L C 2.633 179.472 176.870 -0.052 0.000 1.073 172 L CA 1.322 56.132 54.840 -0.049 0.000 0.745 172 L CB -0.595 41.440 42.059 -0.041 0.000 0.894 172 L HN 0.290 nan 8.230 nan 0.000 0.432 173 A N 0.111 122.896 122.820 -0.058 0.000 1.892 173 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 173 A C 1.632 179.177 177.584 -0.065 0.000 1.188 173 A CA 1.445 53.447 52.037 -0.058 0.000 0.631 173 A CB -0.820 18.142 19.000 -0.063 0.000 0.822 173 A HN 0.399 nan 8.150 nan 0.000 0.447 174 A N -1.801 120.968 122.820 -0.085 0.000 2.325 174 A HA 0.482 4.802 4.320 -0.001 0.000 0.260 174 A C 1.047 178.593 177.584 -0.063 0.000 1.133 174 A CA 1.075 53.060 52.037 -0.086 0.000 0.801 174 A CB 0.329 19.256 19.000 -0.121 0.000 1.092 174 A HN 0.450 nan 8.150 nan 0.000 0.504 175 K N -2.557 117.810 120.400 -0.055 0.000 3.019 175 K HA 0.408 4.728 4.320 -0.001 0.000 0.192 175 K C 0.517 177.099 176.600 -0.030 0.000 1.680 175 K CA 0.952 57.216 56.287 -0.039 0.000 1.375 175 K CB 0.509 32.990 32.500 -0.031 0.000 1.968 175 K HN 2.140 nan 8.250 nan 0.000 0.624 184 V N 1.535 121.441 119.914 -0.013 0.000 2.630 184 V HA 0.597 4.717 4.120 -0.001 0.000 0.305 184 V C -0.406 175.679 176.094 -0.016 0.000 1.046 184 V CA -0.181 62.110 62.300 -0.015 0.000 0.934 184 V CB 1.884 33.695 31.823 -0.019 0.000 1.003 184 V HN 0.233 nan 8.190 nan 0.000 0.451 185 T N 3.264 117.809 114.554 -0.016 0.000 2.909 185 T HA 0.390 4.740 4.350 -0.001 0.000 0.299 185 T C -0.500 174.190 174.700 -0.018 0.000 1.073 185 T CA -0.673 61.418 62.100 -0.016 0.000 0.999 185 T CB 1.372 70.232 68.868 -0.013 0.000 1.098 185 T HN 0.665 nan 8.240 nan 0.000 0.477 186 N N 0.919 119.608 118.700 -0.018 0.000 2.530 186 N HA 0.308 5.047 4.740 -0.001 0.000 0.277 186 N C 1.185 176.685 175.510 -0.016 0.000 1.168 186 N CA -0.486 52.553 53.050 -0.018 0.000 0.979 186 N CB 0.863 39.340 38.487 -0.018 0.000 1.141 186 N HN 0.472 nan 8.380 nan 0.000 0.459 187 L N 0.678 121.892 121.223 -0.016 0.000 2.201 187 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 187 L C 2.247 179.109 176.870 -0.012 0.000 1.105 187 L CA 0.926 55.757 54.840 -0.014 0.000 0.775 187 L CB -0.241 41.809 42.059 -0.015 0.000 0.913 187 L HN 0.691 nan 8.230 nan 0.000 0.440 188 T N -0.960 113.587 114.554 -0.012 0.000 2.977 188 T HA -0.131 4.219 4.350 -0.001 0.000 0.271 188 T C 1.677 176.371 174.700 -0.009 0.000 1.105 188 T CA 0.845 62.939 62.100 -0.010 0.000 1.116 188 T CB -0.072 68.790 68.868 -0.010 0.000 0.878 188 T HN 0.201 nan 8.240 nan 0.000 0.509 189 E N 0.666 120.860 120.200 -0.010 0.000 2.208 189 E HA 0.083 4.433 4.350 -0.001 0.000 0.193 189 E C 1.956 178.550 176.600 -0.009 0.000 0.988 189 E CA 0.648 57.042 56.400 -0.010 0.000 0.828 189 E CB -0.064 29.630 29.700 -0.011 0.000 0.763 189 E HN 0.504 nan 8.360 nan 0.000 0.478 190 L N -0.904 120.314 121.223 -0.009 0.000 2.286 190 L HA 0.158 4.497 4.340 -0.001 0.000 0.203 190 L C 0.783 177.648 176.870 -0.008 0.000 1.068 190 L CA 0.258 55.093 54.840 -0.008 0.000 0.811 190 L CB 0.240 42.293 42.059 -0.009 0.000 0.989 190 L HN -0.084 nan 8.230 nan 0.000 0.467 191 L N 1.872 123.090 121.223 -0.008 0.000 2.387 191 L HA 0.260 4.600 4.340 -0.001 0.000 0.259 191 L C -1.626 175.240 176.870 -0.006 0.000 1.050 191 L CA -1.283 53.552 54.840 -0.007 0.000 0.922 191 L CB 0.852 42.906 42.059 -0.009 0.000 1.280 191 L HN -0.109 nan 8.230 nan 0.000 0.449 192 P HA -0.101 nan 4.420 nan 0.000 0.220 192 P C 1.330 178.629 177.300 -0.002 0.000 1.148 192 P CA 0.919 64.017 63.100 -0.003 0.000 0.803 192 P CB 0.404 32.103 31.700 -0.003 0.000 0.782 193 G N -0.500 108.299 108.800 -0.001 0.000 2.985 193 G HA2 0.023 3.983 3.960 -0.001 0.000 0.209 193 G HA3 0.023 3.983 3.960 -0.001 0.000 0.209 193 G C 0.646 175.547 174.900 0.001 0.000 1.165 193 G CA -0.291 44.810 45.100 0.001 0.000 0.776 193 G HN 0.275 nan 8.290 nan 0.000 0.541 194 I N 2.825 123.393 120.570 -0.002 0.000 2.618 194 I HA 0.191 4.361 4.170 -0.001 0.000 0.284 194 I C 0.726 176.845 176.117 0.003 0.000 1.146 194 I CA 0.103 61.401 61.300 -0.003 0.000 1.425 194 I CB 1.004 38.998 38.000 -0.009 0.000 1.383 194 I HN 0.154 nan 8.210 nan 0.000 0.562 195 T N 2.117 116.675 114.554 0.006 0.000 2.940 195 T HA 0.222 4.572 4.350 -0.001 0.000 0.288 195 T C 0.834 175.551 174.700 0.028 0.000 1.045 195 T CA -0.504 61.613 62.100 0.027 0.000 1.018 195 T CB 1.477 70.365 68.868 0.033 0.000 1.151 195 T HN 0.688 nan 8.240 nan 0.000 0.529 196 H N 0.662 119.715 119.070 -0.029 0.000 2.319 196 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 196 H C 1.753 177.066 175.328 -0.025 0.000 1.092 196 H CA 2.551 58.577 56.048 -0.037 0.000 1.302 196 H CB -0.207 29.532 29.762 -0.038 0.000 1.373 196 H HN 0.773 nan 8.280 nan 0.000 0.497 197 E N 0.345 120.493 120.200 -0.087 0.000 2.118 197 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 197 E C 2.397 178.931 176.600 -0.111 0.000 0.992 197 E CA 1.513 57.849 56.400 -0.108 0.000 0.804 197 E CB -0.140 29.566 29.700 0.009 0.000 0.741 197 E HN 0.667 nan 8.360 nan 0.000 0.458 198 Q N -0.260 119.497 119.800 -0.072 0.000 2.119 198 Q HA -0.080 4.260 4.340 -0.001 0.000 0.201 198 Q C 2.173 178.122 176.000 -0.085 0.000 0.972 198 Q CA 1.262 57.030 55.803 -0.058 0.000 0.847 198 Q CB 0.065 28.784 28.738 -0.031 0.000 0.903 198 Q HN 0.168 nan 8.270 nan 0.000 0.433 199 V N -0.148 119.695 119.914 -0.118 0.000 2.379 199 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 199 V C 2.292 178.285 176.094 -0.168 0.000 1.044 199 V CA 1.192 63.419 62.300 -0.123 0.000 1.036 199 V CB -0.436 31.323 31.823 -0.106 0.000 0.664 199 V HN 0.510 nan 8.190 nan 0.000 0.453 200 C N 0.315 119.455 119.300 -0.267 0.000 2.393 200 C HA -0.210 4.250 4.460 -0.001 0.000 0.276 200 C C 2.691 177.584 174.990 -0.162 0.000 1.215 200 C CA 1.411 60.275 59.018 -0.256 0.000 1.743 200 C CB -1.062 26.470 27.740 -0.346 0.000 2.044 200 C HN 0.642 nan 8.230 nan 0.000 0.464 201 E N 1.045 121.171 120.200 -0.122 0.000 2.049 201 E HA -0.239 4.111 4.350 -0.001 0.000 0.198 201 E C 2.377 178.938 176.600 -0.065 0.000 1.007 201 E CA 1.564 57.922 56.400 -0.071 0.000 0.809 201 E CB -0.395 29.283 29.700 -0.037 0.000 0.749 201 E HN 0.687 nan 8.360 nan 0.000 0.450 202 A N 1.200 123.983 122.820 -0.063 0.000 1.908 202 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 202 A C 2.219 179.773 177.584 -0.050 0.000 1.181 202 A CA 1.328 53.337 52.037 -0.046 0.000 0.627 202 A CB -0.641 18.333 19.000 -0.044 0.000 0.818 202 A HN 0.163 nan 8.150 nan 0.000 0.445 203 I N -0.651 119.872 120.570 -0.078 0.000 2.286 203 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 203 I C 2.551 178.636 176.117 -0.054 0.000 1.104 203 I CA 1.583 62.845 61.300 -0.062 0.000 1.397 203 I CB -0.793 37.142 38.000 -0.108 0.000 1.072 203 I HN 0.248 nan 8.210 nan 0.000 0.417 204 T N 0.420 114.883 114.554 -0.151 0.000 2.665 204 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 204 T C 1.814 176.310 174.700 -0.340 0.000 1.035 204 T CA 1.350 63.269 62.100 -0.302 0.000 1.151 204 T CB -0.247 68.403 68.868 -0.362 0.000 0.862 204 T HN 0.290 nan 8.240 nan 0.000 0.438 205 E N 1.301 121.423 120.200 -0.131 0.000 2.085 205 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 205 E C 2.558 179.207 176.600 0.083 0.000 0.994 205 E CA 1.292 57.708 56.400 0.027 0.000 0.801 205 E CB -0.619 29.113 29.700 0.054 0.000 0.743 205 E HN 0.547 nan 8.360 nan 0.000 0.453 206 A N 0.449 123.310 122.820 0.068 0.000 2.015 206 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 206 A C 2.021 179.722 177.584 0.195 0.000 1.163 206 A CA 0.972 53.070 52.037 0.101 0.000 0.646 206 A CB -0.606 18.429 19.000 0.058 0.000 0.806 206 A HN 0.260 nan 8.150 nan 0.000 0.448 207 F N -0.040 119.943 119.950 0.054 0.000 2.098 207 F HA -0.059 4.467 4.527 -0.001 0.000 0.294 207 F C 1.867 177.876 175.800 0.349 0.000 1.107 207 F CA 1.265 59.378 58.000 0.188 0.000 1.234 207 F CB -0.485 38.590 39.000 0.125 0.000 1.002 207 F HN 0.206 nan 8.300 nan 0.000 0.472 208 F N 1.169 121.195 119.950 0.127 0.000 2.091 208 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 208 F C 2.738 178.546 175.800 0.012 0.000 1.103 208 F CA 0.942 58.947 58.000 0.008 0.000 1.228 208 F CB -1.934 37.107 39.000 0.068 0.000 0.984 208 F HN 0.115 nan 8.300 nan 0.000 0.477 209 A N -0.818 122.140 122.820 0.231 0.000 1.940 209 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 209 A C 2.076 179.680 177.584 0.035 0.000 1.176 209 A CA 2.157 54.260 52.037 0.111 0.000 0.631 209 A CB -1.333 17.720 19.000 0.089 0.000 0.814 209 A HN 0.549 nan 8.150 nan 0.000 0.446 210 H N -2.727 116.302 119.070 -0.068 0.000 2.395 210 H HA -0.081 4.475 4.556 -0.001 0.000 0.299 210 H C 1.268 176.393 175.328 -0.339 0.000 1.070 210 H CA 1.867 57.767 56.048 -0.246 0.000 1.356 210 H CB -0.111 29.423 29.762 -0.380 0.000 1.401 210 H HN 0.518 nan 8.280 nan 0.000 0.524 211 Y N -0.648 119.641 120.300 -0.018 0.000 2.457 211 Y HA 0.245 4.794 4.550 -0.000 0.000 0.263 211 Y C 1.808 177.657 175.900 -0.084 0.000 1.164 211 Y CA 0.388 58.448 58.100 -0.067 0.000 1.274 211 Y CB 0.440 38.838 38.460 -0.103 0.000 1.097 211 Y HN 0.420 nan 8.280 nan 0.000 0.523 212 G N 0.944 109.766 108.800 0.036 0.000 2.198 212 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 212 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 212 G C 0.034 174.932 174.900 -0.004 0.000 1.025 212 G CA 0.697 45.800 45.100 0.005 0.000 0.769 212 G HN 0.421 nan 8.290 nan 0.000 0.507 213 E N -1.137 119.058 120.200 -0.009 0.000 2.413 213 E HA 0.717 5.067 4.350 -0.001 0.000 0.277 213 E C -0.312 176.109 176.600 -0.299 0.000 0.958 213 E CA -1.166 55.172 56.400 -0.104 0.000 0.779 213 E CB 1.367 31.026 29.700 -0.068 0.000 1.278 213 E HN 0.270 nan 8.360 nan 0.000 0.456 214 R N 0.742 120.947 120.500 -0.492 0.000 2.725 214 R HA 0.637 4.976 4.340 -0.001 0.000 0.277 214 R C -1.059 174.861 176.300 -0.633 0.000 0.987 214 R CA -0.926 54.516 56.100 -1.097 0.000 0.901 214 R CB 2.163 31.979 30.300 -0.806 0.000 1.207 214 R HN 0.391 nan 8.270 nan 0.000 0.463 215 V N -1.861 117.685 119.914 -0.614 0.000 3.114 215 V HA 0.499 4.618 4.120 -0.001 0.000 0.308 215 V C -0.435 175.677 176.094 0.030 0.000 1.168 215 V CA -1.254 60.969 62.300 -0.130 0.000 1.015 215 V CB 2.289 34.139 31.823 0.045 0.000 1.050 215 V HN 0.542 nan 8.190 nan 0.000 0.433 216 E N 1.609 121.843 120.200 0.056 0.000 2.373 216 E HA 0.488 4.838 4.350 -0.001 0.000 0.267 216 E C 0.381 177.073 176.600 0.153 0.000 1.032 216 E CA 0.209 56.670 56.400 0.102 0.000 0.889 216 E CB 1.582 31.316 29.700 0.057 0.000 0.984 216 E HN 1.123 nan 8.360 nan 0.000 0.425 217 A N 3.671 126.592 122.820 0.168 0.000 2.492 217 A HA 0.041 4.360 4.320 -0.001 0.000 0.254 217 A C 0.048 177.692 177.584 0.099 0.000 1.091 217 A CA -0.078 52.049 52.037 0.150 0.000 0.768 217 A CB -0.126 18.955 19.000 0.134 0.000 1.028 217 A HN 0.504 nan 8.150 nan 0.000 0.498 218 E N 2.629 122.880 120.200 0.085 0.000 2.105 218 E HA 0.244 4.593 4.350 -0.001 0.000 0.285 218 E C -0.494 176.142 176.600 0.060 0.000 1.055 218 E CA -0.283 56.147 56.400 0.049 0.000 0.843 218 E CB 0.682 30.393 29.700 0.018 0.000 1.067 218 E HN 0.474 nan 8.360 nan 0.000 0.398 219 I N 5.501 126.103 120.570 0.053 0.000 2.325 219 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 219 I C 0.377 176.519 176.117 0.041 0.000 1.019 219 I CA -0.437 60.902 61.300 0.065 0.000 1.302 219 I CB -0.215 37.815 38.000 0.051 0.000 1.401 219 I HN 0.490 nan 8.210 nan 0.000 0.485 220 I N 3.599 124.215 120.570 0.077 0.000 2.689 220 I HA 0.854 5.024 4.170 -0.001 0.000 0.299 220 I C -0.198 175.940 176.117 0.036 0.000 1.059 220 I CA -0.453 60.887 61.300 0.067 0.000 1.055 220 I CB 2.378 40.422 38.000 0.074 0.000 1.243 220 I HN 0.604 nan 8.210 nan 0.000 0.425 221 S N 2.521 118.102 115.700 -0.198 0.000 2.615 221 S HA 0.599 5.069 4.470 -0.001 0.000 0.269 221 S C -2.654 171.393 174.600 -0.921 0.000 1.161 221 S CA -1.058 56.720 58.200 -0.703 0.000 0.817 221 S CB 1.629 64.600 63.200 -0.382 0.000 1.131 221 S HN 0.484 nan 8.310 nan 0.000 0.467 222 P HA -0.087 nan 4.420 nan 0.000 0.219 222 P C 1.255 178.491 177.300 -0.107 0.000 1.146 222 P CA 1.343 64.139 63.100 -0.507 0.000 0.808 222 P CB -0.260 31.309 31.700 -0.218 0.000 0.779 223 N N 0.244 118.865 118.700 -0.132 0.000 2.519 223 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 223 N C 0.429 175.938 175.510 -0.003 0.000 1.062 223 N CA 1.190 54.219 53.050 -0.035 0.000 0.910 223 N CB -0.469 37.990 38.487 -0.047 0.000 0.958 223 N HN 0.201 nan 8.380 nan 0.000 0.445 224 K N -1.165 119.224 120.400 -0.020 0.000 2.536 224 K HA 0.257 4.577 4.320 -0.001 0.000 0.269 224 K C -1.324 175.283 176.600 0.012 0.000 0.965 224 K CA -0.512 55.781 56.287 0.010 0.000 0.860 224 K CB 0.444 32.938 32.500 -0.011 0.000 1.423 224 K HN -0.186 nan 8.250 nan 0.000 0.438 225 T N 4.139 118.717 114.554 0.039 0.000 2.829 225 T HA 0.189 4.538 4.350 -0.001 0.000 0.293 225 T C -2.157 172.457 174.700 -0.143 0.000 0.970 225 T CA -0.284 61.820 62.100 0.008 0.000 1.168 225 T CB 0.091 69.007 68.868 0.080 0.000 0.911 225 T HN 0.364 nan 8.240 nan 0.000 0.535 226 P HA 0.140 nan 4.420 nan 0.000 0.271 226 P C -0.255 176.896 177.300 -0.249 0.000 1.233 226 P CA -0.485 62.396 63.100 -0.365 0.000 0.789 226 P CB 0.431 31.739 31.700 -0.652 0.000 0.951 227 D N 1.164 121.460 120.400 -0.173 0.000 2.551 227 D HA 0.254 4.893 4.640 -0.001 0.000 0.223 227 D C -1.032 175.201 176.300 -0.111 0.000 1.144 227 D CA 0.278 54.215 54.000 -0.105 0.000 1.025 227 D CB -1.050 39.708 40.800 -0.069 0.000 1.085 227 D HN 0.155 nan 8.370 nan 0.000 0.506 228 L N 3.441 124.606 121.223 -0.098 0.000 2.493 228 L HA 0.448 4.787 4.340 -0.001 0.000 0.265 228 L C -2.291 174.595 176.870 0.028 0.000 0.954 228 L CA -2.059 52.746 54.840 -0.057 0.000 0.844 228 L CB 2.483 44.481 42.059 -0.103 0.000 1.302 228 L HN 0.116 nan 8.230 nan 0.000 0.405 229 P HA 0.209 nan 4.420 nan 0.000 0.271 229 P C -0.360 176.974 177.300 0.057 0.000 1.216 229 P CA 0.057 63.175 63.100 0.031 0.000 0.776 229 P CB 0.406 32.108 31.700 0.004 0.000 0.881 230 N N -0.837 117.898 118.700 0.058 0.000 2.753 230 N HA -0.274 4.465 4.740 -0.001 0.000 0.251 230 N C 0.376 175.919 175.510 0.055 0.000 1.097 230 N CA 0.260 53.333 53.050 0.038 0.000 0.786 230 N CB -1.904 36.581 38.487 -0.004 0.000 1.137 230 N HN 0.354 nan 8.380 nan 0.000 0.566 231 F N 1.270 121.210 119.950 -0.017 0.000 2.069 231 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 231 F C 2.354 178.198 175.800 0.074 0.000 1.113 231 F CA 1.992 59.988 58.000 -0.007 0.000 1.214 231 F CB -0.577 38.405 39.000 -0.030 0.000 0.978 231 F HN 0.206 nan 8.300 nan 0.000 0.474 232 A N -0.121 122.779 122.820 0.133 0.000 1.884 232 A HA -0.327 3.993 4.320 -0.001 0.000 0.219 232 A C 2.091 179.645 177.584 -0.050 0.000 1.197 232 A CA 2.226 54.319 52.037 0.093 0.000 0.637 232 A CB -1.155 17.918 19.000 0.121 0.000 0.827 232 A HN 0.499 nan 8.150 nan 0.000 0.450 233 E N -0.514 119.648 120.200 -0.063 0.000 2.072 233 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 233 E C 2.056 178.564 176.600 -0.153 0.000 0.985 233 E CA 2.015 58.359 56.400 -0.094 0.000 0.801 233 E CB -0.654 29.006 29.700 -0.067 0.000 0.750 233 E HN 0.543 nan 8.360 nan 0.000 0.452 234 T N 0.546 114.979 114.554 -0.202 0.000 2.708 234 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 234 T C 1.438 175.990 174.700 -0.246 0.000 1.037 234 T CA 1.304 63.258 62.100 -0.243 0.000 1.146 234 T CB -0.546 68.166 68.868 -0.260 0.000 0.865 234 T HN 0.212 nan 8.240 nan 0.000 0.435 235 F N 2.370 121.953 119.950 -0.611 0.000 2.171 235 F HA 0.084 4.611 4.527 -0.001 0.000 0.300 235 F C 2.429 178.108 175.800 -0.202 0.000 1.090 235 F CA 0.466 58.178 58.000 -0.480 0.000 1.293 235 F CB -1.028 37.533 39.000 -0.731 0.000 1.013 235 F HN 0.147 nan 8.300 nan 0.000 0.486 236 A N 0.694 123.354 122.820 -0.267 0.000 1.877 236 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 236 A C 2.418 179.881 177.584 -0.202 0.000 1.186 236 A CA 1.754 53.623 52.037 -0.280 0.000 0.620 236 A CB -0.700 18.195 19.000 -0.173 0.000 0.822 236 A HN 0.423 nan 8.150 nan 0.000 0.443 237 R N -1.215 119.183 120.500 -0.171 0.000 2.073 237 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 237 R C 2.535 178.740 176.300 -0.159 0.000 1.134 237 R CA 1.707 57.705 56.100 -0.170 0.000 0.952 237 R CB -0.359 29.797 30.300 -0.241 0.000 0.850 237 R HN 0.622 nan 8.270 nan 0.000 0.433 238 Q N 0.769 120.487 119.800 -0.137 0.000 2.124 238 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 238 Q C 1.610 177.731 176.000 0.202 0.000 0.977 238 Q CA 2.075 57.890 55.803 0.020 0.000 0.850 238 Q CB 0.075 28.874 28.738 0.102 0.000 0.901 238 Q HN 0.355 nan 8.270 nan 0.000 0.429 239 S N -0.958 114.755 115.700 0.021 0.000 2.631 239 S HA 0.134 4.604 4.470 -0.001 0.000 0.217 239 S C 0.439 174.862 174.600 -0.296 0.000 0.958 239 S CA -0.056 58.003 58.200 -0.235 0.000 0.920 239 S CB -0.169 62.860 63.200 -0.285 0.000 0.776 239 S HN 0.306 nan 8.310 nan 0.000 0.517 240 S N 0.197 115.852 115.700 -0.075 0.000 2.545 240 S HA 0.267 4.737 4.470 -0.001 0.000 0.275 240 S C 0.470 175.137 174.600 0.112 0.000 1.299 240 S CA -0.852 57.352 58.200 0.006 0.000 1.048 240 S CB 0.484 63.714 63.200 0.050 0.000 0.938 240 S HN 0.605 nan 8.310 nan 0.000 0.496 241 W N 3.292 124.580 121.300 -0.020 0.000 2.305 241 W HA -0.182 4.478 4.660 -0.000 0.000 0.308 241 W C 1.870 178.500 176.519 0.184 0.000 1.226 241 W CA 1.949 59.352 57.345 0.098 0.000 1.253 241 W CB -0.098 29.390 29.460 0.047 0.000 1.146 241 W HN 0.824 nan 8.180 nan 0.000 0.507 242 E N -0.631 119.813 120.200 0.406 0.000 2.209 242 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 242 E C 1.868 178.549 176.600 0.135 0.000 0.993 242 E CA 1.632 58.192 56.400 0.266 0.000 0.819 242 E CB -1.078 28.822 29.700 0.334 0.000 0.745 242 E HN 0.665 nan 8.360 nan 0.000 0.477 243 W N 1.252 122.529 121.300 -0.038 0.000 2.526 243 W HA -0.017 4.643 4.660 -0.001 0.000 0.294 243 W C 1.404 177.853 176.519 -0.116 0.000 1.181 243 W CA 0.377 57.690 57.345 -0.054 0.000 1.373 243 W CB -0.077 29.363 29.460 -0.033 0.000 1.112 243 W HN -0.022 nan 8.180 nan 0.000 0.545 244 N N 0.323 118.839 118.700 -0.306 0.000 2.135 244 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 244 N C 1.540 176.612 175.510 -0.731 0.000 1.027 244 N CA 1.823 54.552 53.050 -0.534 0.000 0.849 244 N CB -0.912 37.438 38.487 -0.229 0.000 1.002 244 N HN 0.134 nan 8.380 nan 0.000 0.425 245 F N 0.207 119.688 119.950 -0.781 0.000 2.293 245 F HA 0.326 4.853 4.527 -0.001 0.000 0.272 245 F C 1.691 177.100 175.800 -0.652 0.000 1.053 245 F CA 0.958 58.421 58.000 -0.896 0.000 1.152 245 F CB -0.670 37.490 39.000 -1.400 0.000 1.119 245 F HN 0.106 nan 8.300 nan 0.000 0.564 246 G N 0.639 109.058 108.800 -0.635 0.000 2.781 246 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.683 246 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.683 246 G C -0.874 174.153 174.900 0.212 0.000 1.390 246 G CA -0.878 44.123 45.100 -0.165 0.000 0.850 246 G HN 0.302 nan 8.290 nan 0.000 0.557 247 Q N -0.043 119.969 119.800 0.352 0.000 2.299 247 Q HA 0.561 4.901 4.340 -0.001 0.000 0.246 247 Q C 0.896 176.974 176.000 0.130 0.000 0.935 247 Q CA -0.041 55.940 55.803 0.297 0.000 0.887 247 Q CB 1.383 30.240 28.738 0.199 0.000 1.223 247 Q HN 1.373 nan 8.270 nan 0.000 0.439 248 A N 3.856 126.489 122.820 -0.310 0.000 2.531 248 A HA 0.197 4.517 4.320 -0.001 0.000 0.236 248 A C -1.916 175.644 177.584 -0.039 0.000 1.062 248 A CA -0.937 50.937 52.037 -0.272 0.000 0.760 248 A CB -0.508 18.159 19.000 -0.555 0.000 0.995 248 A HN 0.481 nan 8.150 nan 0.000 0.501 249 P HA 0.300 nan 4.420 nan 0.000 0.267 249 P C -0.667 176.687 177.300 0.091 0.000 1.205 249 P CA 0.282 63.486 63.100 0.173 0.000 0.765 249 P CB 0.947 32.679 31.700 0.054 0.000 0.828 250 A N 4.074 126.830 122.820 -0.106 0.000 2.709 250 A HA 0.633 4.953 4.320 -0.001 0.000 0.332 250 A C -0.987 176.360 177.584 -0.394 0.000 1.241 250 A CA -0.488 51.447 52.037 -0.169 0.000 0.782 250 A CB -0.178 18.704 19.000 -0.196 0.000 1.109 250 A HN 0.369 nan 8.150 nan 0.000 0.472 251 F N 0.196 120.185 119.950 0.064 0.000 2.611 251 F HA 0.476 5.003 4.527 -0.001 0.000 0.324 251 F C 1.514 177.317 175.800 0.005 0.000 1.061 251 F CA -0.084 57.954 58.000 0.064 0.000 0.954 251 F CB 2.299 41.379 39.000 0.133 0.000 1.301 251 F HN 0.409 nan 8.300 nan 0.000 0.482 252 S N -1.385 114.411 115.700 0.161 0.000 2.486 252 S HA 0.173 4.642 4.470 -0.001 0.000 0.220 252 S C -0.026 174.431 174.600 -0.238 0.000 1.011 252 S CA 0.402 58.588 58.200 -0.023 0.000 0.921 252 S CB -0.499 62.689 63.200 -0.021 0.000 0.785 252 S HN 0.629 nan 8.310 nan 0.000 0.517 253 H N 0.194 119.067 119.070 -0.328 0.000 2.670 253 H HA 0.814 5.369 4.556 -0.001 0.000 0.361 253 H C -1.093 173.918 175.328 -0.527 0.000 1.169 253 H CA -0.860 54.832 56.048 -0.594 0.000 1.198 253 H CB 1.744 30.727 29.762 -1.298 0.000 1.700 253 H HN 0.235 nan 8.280 nan 0.000 0.542 254 L N 2.002 123.102 121.223 -0.205 0.000 2.562 254 L HA 0.467 4.807 4.340 -0.001 0.000 0.266 254 L C -2.105 174.807 176.870 0.070 0.000 0.949 254 L CA -0.267 54.499 54.840 -0.122 0.000 0.879 254 L CB 1.204 43.181 42.059 -0.136 0.000 1.278 254 L HN 0.568 nan 8.230 nan 0.000 0.404 255 L N 4.657 126.016 121.223 0.227 0.000 2.365 255 L HA 0.764 5.104 4.340 -0.001 0.000 0.273 255 L C -1.335 175.809 176.870 0.456 0.000 1.000 255 L CA -0.650 54.400 54.840 0.350 0.000 0.819 255 L CB 2.042 44.297 42.059 0.326 0.000 1.284 255 L HN 0.743 nan 8.230 nan 0.000 0.418 256 D N 1.127 121.796 120.400 0.449 0.000 2.661 256 D HA 0.696 5.336 4.640 -0.001 0.000 0.228 256 D C -1.073 175.213 176.300 -0.022 0.000 1.210 256 D CA -0.606 53.521 54.000 0.213 0.000 0.826 256 D CB 2.721 43.565 40.800 0.072 0.000 1.542 256 D HN 0.356 nan 8.370 nan 0.000 0.447 257 E N -0.496 119.449 120.200 -0.424 0.000 2.388 257 E HA 0.537 4.886 4.350 -0.001 0.000 0.280 257 E C -1.951 174.156 176.600 -0.820 0.000 1.019 257 E CA -0.676 55.227 56.400 -0.827 0.000 0.806 257 E CB 1.785 30.389 29.700 -1.826 0.000 1.246 257 E HN 0.373 nan 8.360 nan 0.000 0.443 258 R N 3.195 123.207 120.500 -0.813 0.000 2.337 258 R HA 0.550 4.890 4.340 -0.001 0.000 0.319 258 R C -1.560 174.236 176.300 -0.839 0.000 0.954 258 R CA -0.275 55.457 56.100 -0.613 0.000 0.840 258 R CB 0.010 30.094 30.300 -0.360 0.000 1.164 258 R HN 0.364 nan 8.270 nan 0.000 0.472 259 F N 0.619 120.152 119.950 -0.695 0.000 2.410 259 F HA 0.274 4.801 4.527 -0.001 0.000 0.324 259 F C 2.079 177.510 175.800 -0.616 0.000 1.093 259 F CA -0.210 57.325 58.000 -0.775 0.000 1.028 259 F CB 0.929 39.045 39.000 -1.474 0.000 1.309 259 F HN 0.645 nan 8.300 nan 0.000 0.499 260 T N -2.553 111.864 114.554 -0.228 0.000 2.849 260 T HA -0.189 4.161 4.350 -0.001 0.000 0.270 260 T C 1.118 175.799 174.700 -0.031 0.000 1.066 260 T CA 1.365 63.418 62.100 -0.078 0.000 1.130 260 T CB -0.478 68.430 68.868 0.067 0.000 0.864 260 T HN 0.748 nan 8.240 nan 0.000 0.481 261 W N 1.386 122.733 121.300 0.079 0.000 3.278 261 W HA 0.599 5.258 4.660 -0.001 0.000 0.308 261 W C 0.453 176.996 176.519 0.041 0.000 1.253 261 W CA -0.426 56.941 57.345 0.037 0.000 1.759 261 W CB -0.572 28.886 29.460 -0.004 0.000 1.093 261 W HN 0.555 nan 8.180 nan 0.000 0.648 262 G N 0.282 108.946 108.800 -0.228 0.000 2.337 262 G HA2 0.294 4.254 3.960 -0.001 0.000 0.310 262 G HA3 0.294 4.254 3.960 -0.001 0.000 0.310 262 G C -0.799 173.930 174.900 -0.285 0.000 1.534 262 G CA -0.533 44.486 45.100 -0.134 0.000 0.982 262 G HN 0.298 nan 8.290 nan 0.000 0.672 263 G N -1.425 107.288 108.800 -0.144 0.000 2.448 263 G HA2 0.693 4.653 3.960 -0.001 0.000 0.285 263 G HA3 0.693 4.653 3.960 -0.001 0.000 0.285 263 G C -0.576 174.307 174.900 -0.028 0.000 1.176 263 G CA -0.286 44.729 45.100 -0.141 0.000 0.852 263 G HN 1.367 nan 8.290 nan 0.000 0.530 264 V N 1.562 121.459 119.914 -0.029 0.000 2.623 264 V HA 0.372 4.492 4.120 -0.001 0.000 0.304 264 V C -0.743 175.414 176.094 0.105 0.000 1.054 264 V CA -0.797 61.554 62.300 0.085 0.000 0.882 264 V CB 1.829 33.722 31.823 0.117 0.000 1.002 264 V HN 0.881 nan 8.190 nan 0.000 0.424 265 E N 4.275 124.612 120.200 0.228 0.000 2.176 265 E HA 0.646 4.995 4.350 -0.001 0.000 0.267 265 E C -1.137 175.644 176.600 0.300 0.000 0.893 265 E CA -0.745 55.801 56.400 0.244 0.000 0.761 265 E CB 2.639 32.518 29.700 0.299 0.000 1.133 265 E HN 0.452 nan 8.360 nan 0.000 0.409 266 L N 3.731 125.096 121.223 0.236 0.000 2.342 266 L HA 0.317 4.657 4.340 -0.001 0.000 0.276 266 L C -1.356 175.616 176.870 0.170 0.000 0.997 266 L CA -0.375 54.621 54.840 0.260 0.000 0.838 266 L CB 0.526 42.793 42.059 0.346 0.000 1.224 266 L HN 0.587 nan 8.230 nan 0.000 0.416 267 H N 5.987 125.108 119.070 0.085 0.000 2.458 267 H HA 0.671 5.227 4.556 -0.001 0.000 0.330 267 H C -1.043 174.052 175.328 -0.388 0.000 1.111 267 H CA -0.158 55.763 56.048 -0.211 0.000 1.245 267 H CB 1.393 30.874 29.762 -0.468 0.000 1.456 267 H HN 0.633 nan 8.280 nan 0.000 0.488 268 F N -0.744 119.102 119.950 -0.173 0.000 2.773 268 F HA 0.397 4.923 4.527 -0.001 0.000 0.314 268 F C -1.574 174.373 175.800 0.245 0.000 1.160 268 F CA -1.276 56.707 58.000 -0.028 0.000 0.920 268 F CB 1.070 40.019 39.000 -0.085 0.000 1.323 268 F HN 0.167 nan 8.300 nan 0.000 0.457 269 D N 0.919 121.543 120.400 0.373 0.000 2.342 269 D HA 0.675 5.315 4.640 -0.001 0.000 0.243 269 D C -1.119 175.247 176.300 0.109 0.000 1.019 269 D CA -0.365 53.763 54.000 0.212 0.000 0.864 269 D CB 2.618 43.553 40.800 0.225 0.000 1.315 269 D HN 0.519 nan 8.370 nan 0.000 0.468 270 V N 1.826 121.713 119.914 -0.046 0.000 2.487 270 V HA 0.446 4.566 4.120 -0.001 0.000 0.298 270 V C -0.392 175.708 176.094 0.009 0.000 1.028 270 V CA -0.590 61.646 62.300 -0.107 0.000 0.860 270 V CB 1.787 33.363 31.823 -0.411 0.000 0.991 270 V HN 0.428 nan 8.190 nan 0.000 0.427 271 E N 2.682 122.917 120.200 0.058 0.000 2.308 271 E HA 0.513 4.863 4.350 -0.001 0.000 0.275 271 E C -0.895 175.773 176.600 0.113 0.000 0.890 271 E CA -0.997 55.448 56.400 0.075 0.000 0.754 271 E CB 1.945 31.686 29.700 0.068 0.000 1.207 271 E HN 0.591 nan 8.360 nan 0.000 0.426 272 K N 1.376 121.840 120.400 0.107 0.000 3.278 272 K HA -0.285 4.034 4.320 -0.001 0.000 0.270 272 K C 0.693 177.426 176.600 0.222 0.000 0.955 272 K CA 0.641 57.014 56.287 0.142 0.000 0.723 272 K CB -1.625 30.954 32.500 0.132 0.000 1.382 272 K HN 1.050 nan 8.250 nan 0.000 0.461 273 G N -0.674 108.204 108.800 0.129 0.000 2.196 273 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.268 273 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.268 273 G C -0.176 174.679 174.900 -0.075 0.000 0.975 273 G CA 1.118 46.245 45.100 0.046 0.000 0.648 273 G HN 0.652 nan 8.290 nan 0.000 0.538 274 H N -1.075 118.034 119.070 0.066 0.000 2.679 274 H HA 0.654 5.210 4.556 -0.001 0.000 0.367 274 H C 0.484 175.836 175.328 0.040 0.000 1.162 274 H CA -0.952 55.134 56.048 0.063 0.000 1.181 274 H CB 1.142 30.933 29.762 0.047 0.000 1.693 274 H HN 0.161 nan 8.280 nan 0.000 0.538 275 I N 1.851 122.516 120.570 0.159 0.000 2.517 275 I HA -0.013 4.156 4.170 -0.001 0.000 0.285 275 I C 0.978 177.177 176.117 0.136 0.000 1.106 275 I CA 0.203 61.570 61.300 0.111 0.000 1.402 275 I CB 0.976 39.011 38.000 0.057 0.000 1.399 275 I HN 0.817 nan 8.210 nan 0.000 0.535 276 T N 3.383 118.021 114.554 0.141 0.000 3.044 276 T HA 0.184 4.534 4.350 -0.001 0.000 0.250 276 T C 0.492 175.285 174.700 0.154 0.000 1.081 276 T CA -0.196 61.980 62.100 0.126 0.000 1.040 276 T CB 0.107 69.038 68.868 0.104 0.000 0.962 276 T HN 0.749 nan 8.240 nan 0.000 0.506 277 R N -0.406 120.228 120.500 0.224 0.000 2.728 277 R HA 0.715 5.054 4.340 -0.001 0.000 0.259 277 R C -2.187 174.345 176.300 0.386 0.000 1.057 277 R CA -1.105 55.175 56.100 0.301 0.000 0.908 277 R CB 0.674 31.175 30.300 0.335 0.000 1.259 277 R HN 0.194 nan 8.270 nan 0.000 0.472 278 A N 1.378 124.373 122.820 0.292 0.000 2.594 278 A HA 0.621 4.940 4.320 -0.001 0.000 0.296 278 A C -1.733 175.812 177.584 -0.066 0.000 1.061 278 A CA -0.672 51.392 52.037 0.045 0.000 0.689 278 A CB 2.621 21.660 19.000 0.064 0.000 1.280 278 A HN 0.713 nan 8.150 nan 0.000 0.406 279 Q N 0.942 120.560 119.800 -0.303 0.000 2.284 279 Q HA 0.617 4.957 4.340 -0.001 0.000 0.269 279 Q C -1.991 173.897 176.000 -0.187 0.000 1.026 279 Q CA -0.544 55.121 55.803 -0.231 0.000 0.831 279 Q CB 2.494 31.129 28.738 -0.171 0.000 1.322 279 Q HN 0.704 nan 8.270 nan 0.000 0.419 280 V N 4.066 123.827 119.914 -0.255 0.000 2.483 280 V HA 0.593 4.713 4.120 -0.001 0.000 0.295 280 V C -0.831 175.008 176.094 -0.425 0.000 1.035 280 V CA -0.407 61.811 62.300 -0.137 0.000 0.896 280 V CB 1.133 32.943 31.823 -0.021 0.000 0.986 280 V HN 0.612 nan 8.190 nan 0.000 0.447 281 F N 1.785 121.837 119.950 0.170 0.000 2.538 281 F HA 0.807 5.333 4.527 -0.001 0.000 0.325 281 F C 0.360 176.228 175.800 0.113 0.000 1.066 281 F CA -0.426 57.652 58.000 0.130 0.000 0.946 281 F CB 2.408 41.500 39.000 0.153 0.000 1.199 281 F HN 0.489 nan 8.300 nan 0.000 0.473 282 T N 0.007 114.720 114.554 0.266 0.000 2.830 282 T HA 0.272 4.622 4.350 -0.001 0.000 0.322 282 T C -1.077 173.710 174.700 0.144 0.000 1.501 282 T CA -0.682 61.529 62.100 0.185 0.000 1.036 282 T CB 1.185 70.161 68.868 0.179 0.000 1.379 282 T HN 0.693 nan 8.240 nan 0.000 0.493 283 D N 0.985 121.452 120.400 0.112 0.000 2.402 283 D HA 0.229 4.869 4.640 -0.001 0.000 0.216 283 D C 0.733 177.096 176.300 0.106 0.000 1.128 283 D CA -0.220 53.832 54.000 0.087 0.000 0.833 283 D CB 0.161 40.992 40.800 0.053 0.000 0.971 283 D HN 0.320 nan 8.370 nan 0.000 0.503 284 S N 0.221 116.013 115.700 0.154 0.000 2.563 284 S HA 0.068 4.538 4.470 -0.001 0.000 0.284 284 S C 1.411 176.094 174.600 0.138 0.000 1.331 284 S CA -0.477 57.847 58.200 0.205 0.000 1.047 284 S CB 0.372 63.755 63.200 0.304 0.000 0.859 284 S HN 0.281 nan 8.310 nan 0.000 0.514 285 L N 2.855 124.158 121.223 0.132 0.000 2.093 285 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 285 L C 1.101 178.022 176.870 0.085 0.000 1.085 285 L CA 0.737 55.639 54.840 0.102 0.000 0.755 285 L CB -0.284 41.836 42.059 0.102 0.000 0.904 285 L HN 0.580 nan 8.230 nan 0.000 0.435 286 N N -0.277 118.461 118.700 0.065 0.000 2.707 286 N HA 0.179 4.919 4.740 -0.001 0.000 0.235 286 N C -2.070 173.441 175.510 0.000 0.000 1.028 286 N CA -2.047 51.025 53.050 0.037 0.000 0.906 286 N CB 1.224 39.727 38.487 0.026 0.000 1.131 286 N HN -0.162 nan 8.380 nan 0.000 0.509 287 P HA 0.072 nan 4.420 nan 0.000 0.233 287 P C 0.938 178.213 177.300 -0.041 0.000 1.167 287 P CA 0.339 63.446 63.100 0.011 0.000 0.770 287 P CB 0.317 32.046 31.700 0.049 0.000 0.837 288 A N 1.956 124.763 122.820 -0.022 0.000 1.884 288 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 288 A C -0.004 177.431 177.584 -0.248 0.000 1.197 288 A CA 2.194 54.237 52.037 0.011 0.000 0.637 288 A CB -2.313 16.828 19.000 0.235 0.000 0.827 288 A HN 0.233 nan 8.150 nan 0.000 0.450 289 P HA -0.118 nan 4.420 nan 0.000 0.219 289 P C 1.339 178.359 177.300 -0.467 0.000 1.146 289 P CA 0.975 63.378 63.100 -1.161 0.000 0.808 289 P CB -0.172 30.761 31.700 -1.279 0.000 0.779 290 L N -0.254 120.810 121.223 -0.265 0.000 2.109 290 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 290 L C 2.614 179.444 176.870 -0.066 0.000 1.086 290 L CA 1.581 56.358 54.840 -0.105 0.000 0.760 290 L CB -1.060 40.991 42.059 -0.013 0.000 0.910 290 L HN -0.084 nan 8.230 nan 0.000 0.437 291 E N -0.121 120.044 120.200 -0.058 0.000 2.106 291 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 291 E C 2.310 178.911 176.600 0.001 0.000 0.984 291 E CA 1.050 57.438 56.400 -0.020 0.000 0.806 291 E CB -0.204 29.503 29.700 0.013 0.000 0.750 291 E HN 0.492 nan 8.360 nan 0.000 0.458 292 A N 0.919 123.743 122.820 0.006 0.000 1.968 292 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 292 A C 2.097 179.697 177.584 0.027 0.000 1.169 292 A CA 0.619 52.693 52.037 0.062 0.000 0.638 292 A CB -0.362 18.757 19.000 0.198 0.000 0.812 292 A HN 0.205 nan 8.150 nan 0.000 0.446 293 L N 0.070 121.278 121.223 -0.025 0.000 1.994 293 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 293 L C 2.700 179.569 176.870 -0.002 0.000 1.071 293 L CA 2.292 57.124 54.840 -0.014 0.000 0.745 293 L CB -0.925 41.121 42.059 -0.022 0.000 0.892 293 L HN 0.345 nan 8.230 nan 0.000 0.431 294 A N -0.385 122.431 122.820 -0.007 0.000 1.927 294 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 294 A C 2.359 179.950 177.584 0.012 0.000 1.185 294 A CA 2.112 54.145 52.037 -0.007 0.000 0.639 294 A CB -1.789 17.192 19.000 -0.031 0.000 0.820 294 A HN 0.595 nan 8.150 nan 0.000 0.451 295 G N -0.928 107.885 108.800 0.022 0.000 2.446 295 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 295 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 295 G C 1.698 176.619 174.900 0.035 0.000 1.168 295 G CA 0.862 45.983 45.100 0.036 0.000 0.771 295 G HN 0.586 nan 8.290 nan 0.000 0.551 296 R N -0.274 120.244 120.500 0.031 0.000 2.275 296 R HA 0.244 4.583 4.340 -0.001 0.000 0.199 296 R C 2.261 178.572 176.300 0.018 0.000 0.989 296 R CA 0.025 56.141 56.100 0.027 0.000 1.016 296 R CB -0.162 30.155 30.300 0.028 0.000 0.918 296 R HN 0.349 nan 8.270 nan 0.000 0.473 297 L N 0.918 122.147 121.223 0.009 0.000 2.395 297 L HA -0.038 4.301 4.340 -0.001 0.000 0.218 297 L C 0.519 177.403 176.870 0.024 0.000 1.130 297 L CA 0.417 55.255 54.840 -0.004 0.000 0.826 297 L CB -0.150 41.885 42.059 -0.041 0.000 0.941 297 L HN 0.070 nan 8.230 nan 0.000 0.451 298 Q N 0.783 120.608 119.800 0.043 0.000 2.274 298 Q HA 0.113 4.453 4.340 -0.001 0.000 0.280 298 Q C 1.224 177.263 176.000 0.065 0.000 1.047 298 Q CA 1.002 56.843 55.803 0.064 0.000 0.907 298 Q CB 0.412 29.188 28.738 0.064 0.000 1.171 298 Q HN 0.417 nan 8.270 nan 0.000 0.381 299 G N 1.550 110.400 108.800 0.084 0.000 2.179 299 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 299 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 299 G C 0.451 175.442 174.900 0.152 0.000 0.977 299 G CA 0.072 45.226 45.100 0.091 0.000 0.641 299 G HN 0.747 nan 8.290 nan 0.000 0.533 300 C N 1.089 120.462 119.300 0.122 0.000 2.662 300 C HA 0.556 5.016 4.460 -0.001 0.000 0.420 300 C C 1.477 176.546 174.990 0.133 0.000 1.314 300 C CA -0.577 58.507 59.018 0.110 0.000 1.963 300 C CB -0.378 27.382 27.740 0.033 0.000 2.686 300 C HN 0.897 nan 8.230 nan 0.000 0.609 301 L N 6.468 127.729 121.223 0.064 0.000 2.559 301 L HA 0.115 4.454 4.340 -0.001 0.000 0.274 301 L C -0.212 176.601 176.870 -0.095 0.000 1.205 301 L CA 0.413 55.125 54.840 -0.213 0.000 0.907 301 L CB -0.069 41.862 42.059 -0.213 0.000 1.153 301 L HN 0.754 nan 8.230 nan 0.000 0.490 302 Y N 7.012 127.168 120.300 -0.240 0.000 2.530 302 Y HA 0.406 4.956 4.550 -0.001 0.000 0.340 302 Y C 0.053 175.856 175.900 -0.163 0.000 1.247 302 Y CA 0.021 58.009 58.100 -0.188 0.000 1.727 302 Y CB -0.446 37.928 38.460 -0.143 0.000 1.613 302 Y HN 0.701 nan 8.280 nan 0.000 0.464 303 R N 3.023 123.301 120.500 -0.371 0.000 2.633 303 R HA 0.487 4.827 4.340 -0.001 0.000 0.255 303 R C 0.279 176.409 176.300 -0.283 0.000 1.106 303 R CA 0.157 56.057 56.100 -0.335 0.000 0.959 303 R CB 0.846 31.027 30.300 -0.199 0.000 1.259 303 R HN 0.470 nan 8.270 nan 0.000 0.453 304 A N 2.825 125.482 122.820 -0.271 0.000 1.927 304 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 304 A C 0.654 178.153 177.584 -0.142 0.000 1.185 304 A CA 1.965 53.876 52.037 -0.211 0.000 0.639 304 A CB -0.817 18.078 19.000 -0.175 0.000 0.820 304 A HN 0.865 nan 8.150 nan 0.000 0.451 308 Q N 0.554 120.310 119.800 -0.073 0.000 2.123 308 Q HA -0.194 4.146 4.340 -0.001 0.000 0.199 308 Q C 1.800 177.785 176.000 -0.026 0.000 0.966 308 Q CA 1.752 57.530 55.803 -0.043 0.000 0.845 308 Q CB 0.115 28.829 28.738 -0.039 0.000 0.907 308 Q HN 0.302 nan 8.270 nan 0.000 0.439 309 Q N 1.056 120.839 119.800 -0.028 0.000 2.096 309 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 309 Q C 1.744 177.740 176.000 -0.007 0.000 0.982 309 Q CA 1.473 57.267 55.803 -0.015 0.000 0.850 309 Q CB 0.112 28.842 28.738 -0.014 0.000 0.901 309 Q HN 0.232 nan 8.270 nan 0.000 0.422 310 E N -0.607 119.586 120.200 -0.012 0.000 2.106 310 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 310 E C 2.180 178.783 176.600 0.004 0.000 0.984 310 E CA 1.020 57.419 56.400 -0.001 0.000 0.806 310 E CB -0.765 28.931 29.700 -0.006 0.000 0.750 310 E HN 0.472 nan 8.360 nan 0.000 0.458 311 C N 1.270 120.567 119.300 -0.006 0.000 2.446 311 C HA -0.066 4.393 4.460 -0.001 0.000 0.277 311 C C 2.309 177.302 174.990 0.004 0.000 1.275 311 C CA 0.826 59.842 59.018 -0.004 0.000 1.727 311 C CB -0.631 27.105 27.740 -0.006 0.000 2.010 311 C HN 0.394 nan 8.230 nan 0.000 0.486 312 E N 0.558 120.762 120.200 0.005 0.000 2.358 312 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 312 E C 2.241 178.855 176.600 0.023 0.000 1.010 312 E CA 0.795 57.202 56.400 0.011 0.000 0.856 312 E CB -0.154 29.549 29.700 0.006 0.000 0.795 312 E HN 0.732 nan 8.360 nan 0.000 0.504 313 A N 1.215 124.049 122.820 0.024 0.000 2.024 313 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 313 A C 2.096 179.712 177.584 0.053 0.000 1.164 313 A CA 0.950 53.005 52.037 0.030 0.000 0.643 313 A CB -0.517 18.498 19.000 0.025 0.000 0.806 313 A HN 0.176 nan 8.150 nan 0.000 0.451 314 L N -0.704 120.570 121.223 0.086 0.000 2.201 314 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 314 L C 2.309 179.301 176.870 0.203 0.000 1.105 314 L CA 0.481 55.429 54.840 0.180 0.000 0.775 314 L CB -0.633 41.566 42.059 0.233 0.000 0.913 314 L HN 0.368 nan 8.230 nan 0.000 0.440 315 L N -0.631 120.661 121.223 0.114 0.000 2.034 315 L HA -0.304 4.035 4.340 -0.001 0.000 0.217 315 L C 2.657 179.564 176.870 0.062 0.000 1.077 315 L CA 1.403 56.296 54.840 0.089 0.000 0.769 315 L CB -0.864 41.218 42.059 0.038 0.000 0.890 315 L HN 0.111 nan 8.230 nan 0.000 0.435 316 V N -0.147 119.781 119.914 0.023 0.000 2.453 316 V HA -0.306 3.813 4.120 -0.001 0.000 0.252 316 V C 1.745 177.799 176.094 -0.067 0.000 1.068 316 V CA 2.292 64.582 62.300 -0.016 0.000 1.070 316 V CB -0.350 31.461 31.823 -0.020 0.000 0.664 316 V HN 0.498 nan 8.190 nan 0.000 0.461 317 D N -1.434 118.892 120.400 -0.123 0.000 2.350 317 D HA 0.089 4.729 4.640 -0.001 0.000 0.213 317 D C 0.141 176.085 176.300 -0.594 0.000 1.031 317 D CA 0.414 54.200 54.000 -0.356 0.000 0.861 317 D CB 0.231 40.752 40.800 -0.465 0.000 0.926 317 D HN 0.549 nan 8.370 nan 0.000 0.520 318 F N 0.448 120.376 119.950 -0.037 0.000 2.542 318 F HA 0.272 4.798 4.527 -0.001 0.000 0.323 318 F C -1.671 174.096 175.800 -0.055 0.000 1.411 318 F CA -1.911 56.059 58.000 -0.050 0.000 1.124 318 F CB 1.448 40.406 39.000 -0.071 0.000 1.331 318 F HN -0.192 nan 8.300 nan 0.000 0.560 319 P HA -0.177 nan 4.420 nan 0.000 0.216 319 P C 1.258 178.577 177.300 0.031 0.000 1.150 319 P CA 1.517 64.637 63.100 0.033 0.000 0.837 319 P CB 0.388 32.093 31.700 0.007 0.000 0.786 320 E N -0.612 119.613 120.200 0.043 0.000 2.418 320 E HA -0.090 4.260 4.350 -0.001 0.000 0.197 320 E C 0.891 177.480 176.600 -0.019 0.000 1.026 320 E CA 0.782 57.194 56.400 0.019 0.000 0.862 320 E CB -0.256 29.465 29.700 0.034 0.000 0.799 320 E HN 0.394 nan 8.360 nan 0.000 0.518 321 Q N -0.090 119.700 119.800 -0.018 0.000 2.182 321 Q HA 0.058 4.397 4.340 -0.001 0.000 0.270 321 Q C 1.194 177.090 176.000 -0.173 0.000 0.861 321 Q CA -0.086 55.628 55.803 -0.148 0.000 1.098 321 Q CB 0.679 29.290 28.738 -0.213 0.000 1.188 321 Q HN 0.365 nan 8.270 nan 0.000 0.464 322 E N 0.184 120.328 120.200 -0.094 0.000 2.106 322 E HA -0.249 4.101 4.350 -0.001 0.000 0.192 322 E C 1.624 178.156 176.600 -0.114 0.000 0.984 322 E CA 1.152 57.507 56.400 -0.075 0.000 0.806 322 E CB 0.069 29.753 29.700 -0.027 0.000 0.750 322 E HN 0.213 nan 8.360 nan 0.000 0.458 323 K N 0.966 121.285 120.400 -0.136 0.000 2.002 323 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 323 K C 1.935 178.383 176.600 -0.254 0.000 1.048 323 K CA 1.796 58.005 56.287 -0.130 0.000 0.930 323 K CB -0.000 32.449 32.500 -0.084 0.000 0.714 323 K HN 0.018 nan 8.250 nan 0.000 0.438 324 E N 0.979 120.837 120.200 -0.571 0.000 2.065 324 E HA -0.223 4.127 4.350 -0.001 0.000 0.201 324 E C 1.973 178.229 176.600 -0.572 0.000 1.016 324 E CA 1.975 57.725 56.400 -1.083 0.000 0.818 324 E CB -0.286 28.533 29.700 -1.469 0.000 0.749 324 E HN 0.308 nan 8.360 nan 0.000 0.453 325 L N -0.115 120.883 121.223 -0.376 0.000 2.093 325 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 325 L C 2.442 179.262 176.870 -0.083 0.000 1.085 325 L CA 0.913 55.630 54.840 -0.204 0.000 0.755 325 L CB -0.197 41.773 42.059 -0.150 0.000 0.904 325 L HN 0.003 nan 8.230 nan 0.000 0.435 326 R N 0.313 120.777 120.500 -0.060 0.000 2.081 326 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 326 R C 2.175 178.514 176.300 0.065 0.000 1.131 326 R CA 1.344 57.448 56.100 0.007 0.000 0.960 326 R CB -0.307 29.998 30.300 0.009 0.000 0.856 326 R HN 0.367 nan 8.270 nan 0.000 0.436 327 E N -0.248 119.998 120.200 0.077 0.000 2.051 327 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 327 E C 1.964 178.712 176.600 0.246 0.000 0.991 327 E CA 1.248 57.763 56.400 0.193 0.000 0.799 327 E CB -0.147 29.708 29.700 0.259 0.000 0.748 327 E HN 0.203 nan 8.360 nan 0.000 0.449 328 L N 0.584 121.873 121.223 0.111 0.000 2.012 328 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 328 L C 2.706 179.769 176.870 0.323 0.000 1.073 328 L CA 1.295 56.305 54.840 0.283 0.000 0.748 328 L CB -0.469 41.680 42.059 0.149 0.000 0.891 328 L HN 0.144 nan 8.230 nan 0.000 0.431 329 S N -0.383 115.409 115.700 0.153 0.000 2.359 329 S HA -0.240 4.230 4.470 -0.001 0.000 0.224 329 S C 2.150 176.812 174.600 0.103 0.000 1.035 329 S CA 1.384 59.638 58.200 0.090 0.000 1.018 329 S CB -0.217 63.008 63.200 0.042 0.000 0.876 329 S HN 0.427 nan 8.310 nan 0.000 0.448 330 A N 0.810 123.719 122.820 0.150 0.000 1.908 330 A HA 0.023 4.343 4.320 -0.001 0.000 0.218 330 A C 1.133 178.840 177.584 0.204 0.000 1.181 330 A CA 1.222 53.349 52.037 0.150 0.000 0.627 330 A CB -1.198 17.902 19.000 0.166 0.000 0.818 330 A HN 0.829 nan 8.150 nan 0.000 0.445 334 G N 0.424 109.167 108.800 -0.094 0.000 2.422 334 G HA2 0.167 4.127 3.960 -0.001 0.000 0.218 334 G HA3 0.167 4.127 3.960 -0.001 0.000 0.218 334 G C 1.495 176.329 174.900 -0.110 0.000 1.146 334 G CA 1.654 46.717 45.100 -0.063 0.000 0.769 334 G HN 1.311 nan 8.290 nan 0.000 0.547 335 A N -0.347 122.331 122.820 -0.238 0.000 2.119 335 A HA 0.386 4.706 4.320 -0.001 0.000 0.216 335 A C 2.398 179.888 177.584 -0.158 0.000 1.152 335 A CA 1.139 53.037 52.037 -0.231 0.000 0.708 335 A CB -0.041 18.668 19.000 -0.485 0.000 0.805 335 A HN 0.219 nan 8.150 nan 0.000 0.460 336 V N -0.031 119.756 119.914 -0.212 0.000 2.341 336 V HA -0.040 4.079 4.120 -0.001 0.000 0.240 336 V C 1.511 177.512 176.094 -0.155 0.000 1.035 336 V CA 0.520 62.679 62.300 -0.234 0.000 1.033 336 V CB -0.647 30.885 31.823 -0.486 0.000 0.678 336 V HN 0.498 nan 8.190 nan 0.000 0.464 337 R N 0.000 120.411 120.500 -0.149 0.000 2.786 337 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 337 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 337 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535