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 1bu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEVcYGHLGc FSNDKPWAGM LQRPLKIFPS PEDIDTRFLL YTNENPNNYQ DATA SEQUENCE KISAEPDTIK FSNFQLDRKT RFIVHGFIDK GEDGWLLDMc KKMFQVEKVN DATA SEQUENCE cICVDWRRGS RTEYTQASYN TRVVGAEIAF LVQVLSTEMG YSPENVHLIG DATA SEQUENCE HSLGAHVVGE AGRRLEGHVG RITGLDPAEP CFQGLPEEVR LDPSDAMFVD DATA SEQUENCE VIHTDSAPII PYLGFGMSQK VGHLDFFPNG GKEMPGcQKN ILSTIVDING DATA SEQUENCE IWEGTQNFVA cNHLRSYKYY ASSILNPDGF LGYPcSSYEK FQQNDcFPcP DATA SEQUENCE EEGcPKMGHY ADQFEGKTAT VEQTVYLNTG DSGNFTRWRY KVSVTLSAKK DATA SEQUENCE LSGYILVALY GNNGNSKQYE IFKGSLKPEA RHVRDIDVDI NVGEIQKVKF DATA SEQUENCE LWNNXXXXXX XRPTLGASQI TVQSGVGKEY NFcSSDTVRE DVLQSLYPc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.777 176.600 0.294 0.000 0.988 1 K CA 0.000 56.414 56.287 0.212 0.000 0.838 1 K CB 0.000 32.705 32.500 0.341 0.000 1.064 2 E N -1.046 119.231 120.200 0.129 0.000 2.372 2 E HA 0.542 4.885 4.350 -0.011 0.000 0.279 2 E C -0.952 175.382 176.600 -0.444 0.000 0.946 2 E CA -1.110 55.262 56.400 -0.046 0.000 0.769 2 E CB 1.910 31.565 29.700 -0.074 0.000 1.230 2 E HN 0.304 nan 8.360 nan 0.000 0.442 3 V N -0.884 118.633 119.914 -0.663 0.000 2.483 3 V HA 0.712 4.825 4.120 -0.011 0.000 0.295 3 V C -0.415 175.301 176.094 -0.631 0.000 1.035 3 V CA -0.730 61.106 62.300 -0.774 0.000 0.896 3 V CB 1.023 32.240 31.823 -1.011 0.000 0.986 3 V HN 0.873 nan 8.190 nan 0.000 0.447 4 c N 4.863 123.116 118.600 -0.577 0.000 2.351 4 c HA 0.678 5.241 4.570 -0.011 0.000 0.326 4 c C -0.619 173.225 174.090 -0.411 0.000 1.272 4 c CA -0.421 55.662 56.329 -0.410 0.000 1.650 4 c CB 0.358 42.722 42.510 -0.242 0.000 2.257 4 c HN 0.878 nan 8.230 nan 0.000 0.505 5 Y N 2.499 122.800 120.300 0.002 0.000 2.726 5 Y HA 0.462 5.010 4.550 -0.003 0.000 0.367 5 Y C 1.204 177.014 175.900 -0.150 0.000 1.038 5 Y CA 0.454 58.522 58.100 -0.055 0.000 1.174 5 Y CB 0.112 38.553 38.460 -0.031 0.000 1.265 5 Y HN 1.112 nan 8.280 nan 0.000 0.622 6 G N 1.681 110.479 108.800 -0.003 0.000 2.685 6 G HA2 -0.448 3.506 3.960 -0.011 0.000 0.329 6 G HA3 -0.448 3.506 3.960 -0.011 0.000 0.329 6 G C 1.341 176.182 174.900 -0.098 0.000 1.271 6 G CA 0.957 46.032 45.100 -0.041 0.000 1.003 6 G HN 0.726 nan 8.290 nan 0.000 0.549 7 H N 1.222 120.213 119.070 -0.131 0.000 2.561 7 H HA 0.194 4.743 4.556 -0.011 0.000 0.278 7 H C 2.313 177.484 175.328 -0.262 0.000 1.014 7 H CA 1.271 57.172 56.048 -0.244 0.000 1.211 7 H CB -0.226 29.253 29.762 -0.472 0.000 1.365 7 H HN 0.425 nan 8.280 nan 0.000 0.594 8 L N 0.593 121.546 121.223 -0.451 0.000 2.611 8 L HA 0.247 4.581 4.340 -0.011 0.000 0.229 8 L C 1.168 177.966 176.870 -0.120 0.000 1.137 8 L CA 0.225 54.949 54.840 -0.194 0.000 0.901 8 L CB 0.017 42.027 42.059 -0.082 0.000 1.098 8 L HN 0.554 nan 8.230 nan 0.000 0.456 9 G N -0.249 108.454 108.800 -0.162 0.000 2.645 9 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.239 9 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.239 9 G C -0.381 174.300 174.900 -0.365 0.000 1.331 9 G CA -0.427 44.516 45.100 -0.262 0.000 0.890 9 G HN 0.188 nan 8.290 nan 0.000 0.572 10 c N -0.897 117.401 118.600 -0.502 0.000 2.397 10 c HA 0.809 5.373 4.570 -0.011 0.000 0.343 10 c C -0.334 173.274 174.090 -0.803 0.000 1.188 10 c CA -0.410 55.630 56.329 -0.481 0.000 1.992 10 c CB 0.711 43.036 42.510 -0.308 0.000 2.358 10 c HN 0.518 nan 8.230 nan 0.000 0.518 11 F N 1.358 121.123 119.950 -0.308 0.000 2.500 11 F HA 0.396 4.921 4.527 -0.002 0.000 0.349 11 F C 0.614 176.304 175.800 -0.184 0.000 1.127 11 F CA -0.136 57.682 58.000 -0.303 0.000 0.998 11 F CB 1.196 40.076 39.000 -0.200 0.000 1.237 11 F HN 0.569 nan 8.300 nan 0.000 0.439 12 S N 1.820 117.426 115.700 -0.156 0.000 2.603 12 S HA 0.205 4.669 4.470 -0.011 0.000 0.268 12 S C 0.822 175.467 174.600 0.075 0.000 1.317 12 S CA -0.481 57.725 58.200 0.009 0.000 1.012 12 S CB 0.500 63.676 63.200 -0.039 0.000 0.926 12 S HN 0.731 nan 8.310 nan 0.000 0.539 13 N N 1.207 119.984 118.700 0.128 0.000 2.200 13 N HA 0.128 4.862 4.740 -0.011 0.000 0.224 13 N C -0.731 174.779 175.510 0.000 0.000 1.179 13 N CA -0.407 52.610 53.050 -0.055 0.000 0.877 13 N CB -0.269 37.923 38.487 -0.492 0.000 1.072 13 N HN 0.616 nan 8.380 nan 0.000 0.519 14 D N 0.085 120.540 120.400 0.091 0.000 2.432 14 D HA 0.234 4.868 4.640 -0.011 0.000 0.258 14 D C -0.216 176.147 176.300 0.104 0.000 1.146 14 D CA -0.483 53.562 54.000 0.074 0.000 1.015 14 D CB 0.875 41.716 40.800 0.068 0.000 1.107 14 D HN -0.121 nan 8.370 nan 0.000 0.529 15 K N 0.244 120.662 120.400 0.031 0.000 2.550 15 K HA 0.040 4.354 4.320 -0.011 0.000 0.280 15 K C -1.487 175.076 176.600 -0.061 0.000 0.987 15 K CA -0.471 55.798 56.287 -0.030 0.000 1.048 15 K CB 0.300 32.775 32.500 -0.041 0.000 0.879 15 K HN 0.468 nan 8.250 nan 0.000 0.491 16 P HA 0.010 nan 4.420 nan 0.000 0.266 16 P C -0.002 177.081 177.300 -0.361 0.000 1.381 16 P CA 0.064 62.977 63.100 -0.312 0.000 0.940 16 P CB 0.189 31.659 31.700 -0.383 0.000 1.435 17 W N 1.656 122.881 121.300 -0.125 0.000 2.425 17 W HA 0.180 4.835 4.660 -0.009 0.000 0.277 17 W C 1.096 177.415 176.519 -0.333 0.000 1.231 17 W CA 0.693 57.912 57.345 -0.210 0.000 1.248 17 W CB -0.050 29.308 29.460 -0.170 0.000 1.117 17 W HN 0.023 nan 8.180 nan 0.000 0.568 18 A N -1.670 121.132 122.820 -0.030 0.000 2.586 18 A HA 0.592 4.905 4.320 -0.011 0.000 0.290 18 A C 0.438 178.011 177.584 -0.019 0.000 1.086 18 A CA -0.201 51.804 52.037 -0.053 0.000 0.665 18 A CB 0.415 19.368 19.000 -0.078 0.000 1.279 18 A HN 0.592 nan 8.150 nan 0.000 0.423 19 G N -0.503 108.299 108.800 0.004 0.000 2.225 19 G HA2 -0.051 3.902 3.960 -0.011 0.000 0.264 19 G HA3 -0.051 3.902 3.960 -0.011 0.000 0.264 19 G C -0.064 174.821 174.900 -0.024 0.000 1.060 19 G CA 0.812 45.905 45.100 -0.011 0.000 0.833 19 G HN 0.890 nan 8.290 nan 0.000 0.498 20 M N -1.003 118.580 119.600 -0.029 0.000 2.761 20 M HA 0.493 4.967 4.480 -0.011 0.000 0.305 20 M C 1.868 178.146 176.300 -0.037 0.000 1.235 20 M CA -1.101 54.172 55.300 -0.044 0.000 0.850 20 M CB 1.093 33.650 32.600 -0.072 0.000 1.744 20 M HN -0.046 nan 8.290 nan 0.000 0.480 21 L N 0.148 121.348 121.223 -0.040 0.000 2.079 21 L HA -0.248 4.086 4.340 -0.011 0.000 0.210 21 L C 1.840 178.686 176.870 -0.040 0.000 1.081 21 L CA 1.556 56.375 54.840 -0.035 0.000 0.752 21 L CB -0.700 41.340 42.059 -0.033 0.000 0.896 21 L HN 0.710 nan 8.230 nan 0.000 0.433 22 Q N 0.351 120.120 119.800 -0.052 0.000 2.378 22 Q HA -0.017 4.317 4.340 -0.011 0.000 0.205 22 Q C 0.066 176.029 176.000 -0.062 0.000 0.954 22 Q CA 0.637 56.403 55.803 -0.062 0.000 0.901 22 Q CB 0.225 28.915 28.738 -0.081 0.000 0.981 22 Q HN 0.530 nan 8.270 nan 0.000 0.483 23 R N -1.396 119.080 120.500 -0.040 0.000 2.984 23 R HA 0.250 4.583 4.340 -0.011 0.000 0.252 23 R C -2.704 173.619 176.300 0.038 0.000 1.842 23 R CA -1.126 54.983 56.100 0.016 0.000 1.389 23 R CB 0.690 31.035 30.300 0.076 0.000 1.454 23 R HN -0.131 nan 8.270 nan 0.000 0.578 24 P HA -0.138 nan 4.420 nan 0.000 0.218 24 P C 0.573 177.883 177.300 0.016 0.000 1.152 24 P CA 0.390 63.492 63.100 0.003 0.000 0.826 24 P CB 0.566 32.258 31.700 -0.014 0.000 0.790 25 L N 1.186 122.417 121.223 0.013 0.000 2.559 25 L HA -0.020 4.314 4.340 -0.011 0.000 0.274 25 L C 1.196 178.108 176.870 0.071 0.000 1.205 25 L CA 0.539 55.380 54.840 0.001 0.000 0.907 25 L CB 0.199 42.213 42.059 -0.075 0.000 1.153 25 L HN -0.037 nan 8.230 nan 0.000 0.490 26 K N 5.874 126.273 120.400 -0.002 0.000 2.577 26 K HA 0.188 4.501 4.320 -0.011 0.000 0.210 26 K C 0.318 176.803 176.600 -0.193 0.000 1.048 26 K CA -0.256 55.992 56.287 -0.066 0.000 1.188 26 K CB -0.231 32.202 32.500 -0.112 0.000 0.910 26 K HN 0.560 nan 8.250 nan 0.000 0.483 27 I N -2.352 118.190 120.570 -0.048 0.000 3.269 27 I HA 0.220 4.384 4.170 -0.011 0.000 0.287 27 I C -0.040 176.036 176.117 -0.067 0.000 1.152 27 I CA -0.438 60.814 61.300 -0.081 0.000 1.263 27 I CB 0.303 38.309 38.000 0.009 0.000 1.439 27 I HN -0.262 nan 8.210 nan 0.000 0.637 28 F N 0.824 120.882 119.950 0.179 0.000 2.541 28 F HA 0.599 5.117 4.527 -0.015 0.000 0.331 28 F C -1.842 174.061 175.800 0.171 0.000 1.057 28 F CA -2.037 56.055 58.000 0.154 0.000 0.975 28 F CB 0.601 39.649 39.000 0.079 0.000 1.246 28 F HN 0.273 nan 8.300 nan 0.000 0.484 29 P HA 0.092 nan 4.420 nan 0.000 0.339 29 P C -0.763 176.610 177.300 0.123 0.000 1.413 29 P CA -0.140 63.053 63.100 0.155 0.000 0.833 29 P CB 0.149 31.793 31.700 -0.093 0.000 2.004 30 S N -2.023 113.424 115.700 -0.421 0.000 2.651 30 S HA 0.382 4.845 4.470 -0.011 0.000 0.291 30 S C -2.064 172.150 174.600 -0.644 0.000 1.141 30 S CA -1.230 56.402 58.200 -0.947 0.000 1.027 30 S CB 0.790 63.681 63.200 -0.515 0.000 1.043 30 S HN 0.077 nan 8.310 nan 0.000 0.530 31 P HA -0.074 nan 4.420 nan 0.000 0.218 31 P C 0.913 178.077 177.300 -0.228 0.000 1.148 31 P CA 1.168 64.048 63.100 -0.367 0.000 0.822 31 P CB 0.044 31.559 31.700 -0.308 0.000 0.784 32 E N -0.575 119.495 120.200 -0.218 0.000 2.077 32 E HA -0.158 4.186 4.350 -0.011 0.000 0.193 32 E C 1.694 178.230 176.600 -0.106 0.000 0.989 32 E CA 1.191 57.514 56.400 -0.128 0.000 0.800 32 E CB -0.958 28.680 29.700 -0.103 0.000 0.746 32 E HN 0.278 nan 8.360 nan 0.000 0.452 33 D N -0.348 119.976 120.400 -0.127 0.000 2.224 33 D HA -0.022 4.612 4.640 -0.011 0.000 0.205 33 D C 1.829 178.096 176.300 -0.055 0.000 0.965 33 D CA 0.586 54.538 54.000 -0.080 0.000 0.852 33 D CB 0.082 40.837 40.800 -0.074 0.000 0.947 33 D HN 0.219 nan 8.370 nan 0.000 0.494 34 I N 0.264 120.793 120.570 -0.069 0.000 2.480 34 I HA -0.154 4.010 4.170 -0.011 0.000 0.251 34 I C 0.241 176.362 176.117 0.006 0.000 1.124 34 I CA 0.277 61.578 61.300 0.002 0.000 1.444 34 I CB 0.088 38.091 38.000 0.005 0.000 1.098 34 I HN -0.135 nan 8.210 nan 0.000 0.428 35 D N 2.101 122.474 120.400 -0.046 0.000 2.746 35 D HA -0.149 4.485 4.640 -0.011 0.000 0.241 35 D C -0.126 176.135 176.300 -0.065 0.000 1.140 35 D CA 0.427 54.394 54.000 -0.054 0.000 0.707 35 D CB -0.890 39.886 40.800 -0.040 0.000 1.034 35 D HN 0.131 nan 8.370 nan 0.000 0.423 36 T N 2.195 116.685 114.554 -0.108 0.000 2.902 36 T HA 0.207 4.550 4.350 -0.011 0.000 0.301 36 T C 0.774 175.262 174.700 -0.353 0.000 1.012 36 T CA 0.078 62.052 62.100 -0.210 0.000 1.151 36 T CB 0.627 69.300 68.868 -0.326 0.000 0.946 36 T HN 0.159 nan 8.240 nan 0.000 0.542 37 R N 2.062 122.348 120.500 -0.357 0.000 2.513 37 R HA 0.394 4.728 4.340 -0.011 0.000 0.301 37 R C -1.317 174.759 176.300 -0.374 0.000 0.968 37 R CA -0.685 55.213 56.100 -0.336 0.000 0.872 37 R CB 1.323 31.495 30.300 -0.213 0.000 1.177 37 R HN 0.424 nan 8.270 nan 0.000 0.444 38 F N 3.829 123.743 119.950 -0.061 0.000 2.334 38 F HA 0.338 4.864 4.527 -0.002 0.000 0.367 38 F C 0.174 175.867 175.800 -0.178 0.000 1.115 38 F CA -0.790 57.169 58.000 -0.069 0.000 1.116 38 F CB 0.844 39.841 39.000 -0.006 0.000 1.230 38 F HN 0.193 nan 8.300 nan 0.000 0.484 39 L N 5.524 126.701 121.223 -0.076 0.000 2.272 39 L HA 0.366 4.699 4.340 -0.011 0.000 0.284 39 L C -0.377 176.386 176.870 -0.178 0.000 1.045 39 L CA -0.769 53.888 54.840 -0.304 0.000 0.842 39 L CB 0.889 42.636 42.059 -0.520 0.000 1.224 39 L HN 0.422 nan 8.230 nan 0.000 0.430 40 L N 4.232 125.368 121.223 -0.146 0.000 2.319 40 L HA 0.369 4.703 4.340 -0.011 0.000 0.280 40 L C -1.054 175.715 176.870 -0.168 0.000 1.099 40 L CA 0.502 55.299 54.840 -0.071 0.000 0.828 40 L CB 0.225 42.294 42.059 0.017 0.000 1.150 40 L HN 0.243 nan 8.230 nan 0.000 0.442 41 Y N 2.566 122.960 120.300 0.157 0.000 2.462 41 Y HA 0.713 5.256 4.550 -0.012 0.000 0.346 41 Y C 0.352 176.415 175.900 0.272 0.000 0.976 41 Y CA -0.501 57.739 58.100 0.234 0.000 1.044 41 Y CB 2.308 40.968 38.460 0.333 0.000 1.230 41 Y HN 0.718 nan 8.280 nan 0.000 0.455 42 T N -2.497 112.167 114.554 0.183 0.000 2.865 42 T HA 0.308 4.652 4.350 -0.011 0.000 0.294 42 T C 0.231 174.450 174.700 -0.802 0.000 1.119 42 T CA -0.968 61.048 62.100 -0.140 0.000 1.007 42 T CB 1.316 70.122 68.868 -0.102 0.000 1.225 42 T HN 0.486 nan 8.240 nan 0.000 0.515 43 N N 0.584 118.710 118.700 -0.957 0.000 2.132 43 N HA -0.122 4.611 4.740 -0.011 0.000 0.191 43 N C 1.423 176.645 175.510 -0.480 0.000 1.015 43 N CA 1.720 54.216 53.050 -0.924 0.000 0.864 43 N CB -0.341 37.904 38.487 -0.403 0.000 1.006 43 N HN 0.718 nan 8.380 nan 0.000 0.430 44 E N -0.070 119.953 120.200 -0.294 0.000 2.158 44 E HA -0.001 4.343 4.350 -0.011 0.000 0.191 44 E C 0.090 176.620 176.600 -0.117 0.000 0.982 44 E CA 0.664 56.969 56.400 -0.158 0.000 0.823 44 E CB -0.142 29.497 29.700 -0.102 0.000 0.766 44 E HN 0.539 nan 8.360 nan 0.000 0.468 45 N N -0.032 118.600 118.700 -0.112 0.000 2.918 45 N HA 0.111 4.844 4.740 -0.011 0.000 0.270 45 N C -2.359 173.207 175.510 0.094 0.000 1.536 45 N CA -1.198 51.845 53.050 -0.012 0.000 0.877 45 N CB 1.249 39.737 38.487 0.002 0.000 1.190 45 N HN -0.022 nan 8.380 nan 0.000 0.492 46 P HA 0.076 nan 4.420 nan 0.000 0.240 46 P C 0.155 177.624 177.300 0.282 0.000 1.190 46 P CA 0.558 63.798 63.100 0.232 0.000 0.781 46 P CB 0.538 32.297 31.700 0.098 0.000 0.931 47 N N -0.391 118.440 118.700 0.219 0.000 2.436 47 N HA 0.013 4.746 4.740 -0.011 0.000 0.178 47 N C 0.113 175.787 175.510 0.275 0.000 1.026 47 N CA 0.360 53.522 53.050 0.186 0.000 0.880 47 N CB -0.174 38.369 38.487 0.092 0.000 1.061 47 N HN 0.089 nan 8.380 nan 0.000 0.434 48 N N 0.163 118.980 118.700 0.196 0.000 2.372 48 N HA 0.212 4.946 4.740 -0.011 0.000 0.291 48 N C -1.138 174.325 175.510 -0.078 0.000 1.024 48 N CA -0.782 52.287 53.050 0.032 0.000 0.873 48 N CB 1.013 39.447 38.487 -0.088 0.000 1.206 48 N HN 0.182 nan 8.380 nan 0.000 0.486 49 Y N -0.261 119.877 120.300 -0.270 0.000 2.295 49 Y HA 0.439 4.982 4.550 -0.012 0.000 0.331 49 Y C -0.403 175.316 175.900 -0.301 0.000 1.311 49 Y CA -0.805 56.885 58.100 -0.682 0.000 1.430 49 Y CB 0.637 38.574 38.460 -0.871 0.000 1.339 49 Y HN 0.366 nan 8.280 nan 0.000 0.552 50 Q N 1.738 121.582 119.800 0.073 0.000 2.347 50 Q HA 0.236 4.569 4.340 -0.011 0.000 0.265 50 Q C -1.204 174.889 176.000 0.156 0.000 1.024 50 Q CA -0.820 55.043 55.803 0.101 0.000 0.731 50 Q CB 1.949 30.707 28.738 0.032 0.000 1.245 50 Q HN 0.653 nan 8.270 nan 0.000 0.472 51 K N 4.087 124.634 120.400 0.246 0.000 2.416 51 K HA 0.182 4.495 4.320 -0.011 0.000 0.283 51 K C -0.369 176.281 176.600 0.082 0.000 1.037 51 K CA 0.048 56.404 56.287 0.114 0.000 0.995 51 K CB 0.300 32.881 32.500 0.135 0.000 0.938 51 K HN 0.602 nan 8.250 nan 0.000 0.475 52 I N 0.184 120.804 120.570 0.085 0.000 2.530 52 I HA 0.460 4.623 4.170 -0.011 0.000 0.297 52 I C -0.634 175.576 176.117 0.155 0.000 1.011 52 I CA -0.728 60.618 61.300 0.077 0.000 1.107 52 I CB 2.143 40.144 38.000 0.003 0.000 1.285 52 I HN 0.404 nan 8.210 nan 0.000 0.436 53 S N 3.612 119.379 115.700 0.113 0.000 2.557 53 S HA 0.669 5.132 4.470 -0.011 0.000 0.291 53 S C 0.327 174.996 174.600 0.115 0.000 1.116 53 S CA -0.344 57.955 58.200 0.165 0.000 0.992 53 S CB 1.766 65.038 63.200 0.120 0.000 1.028 53 S HN 0.957 nan 8.310 nan 0.000 0.484 54 A N 3.577 126.506 122.820 0.182 0.000 2.150 54 A HA 0.197 4.511 4.320 -0.011 0.000 0.220 54 A C 0.570 178.242 177.584 0.147 0.000 1.356 54 A CA -0.033 52.066 52.037 0.103 0.000 1.145 54 A CB -1.188 17.917 19.000 0.174 0.000 0.826 54 A HN 0.953 nan 8.150 nan 0.000 0.524 55 E N 0.157 120.386 120.200 0.048 0.000 0.881 55 E HA -0.194 4.150 4.350 -0.011 0.000 0.212 55 E C -1.550 175.065 176.600 0.024 0.000 0.456 55 E CA -0.193 56.224 56.400 0.029 0.000 0.590 55 E CB -0.490 29.226 29.700 0.026 0.000 0.997 55 E HN 0.487 nan 8.360 nan 0.000 0.257 56 P HA -0.213 nan 4.420 nan 0.000 0.218 56 P C 0.579 177.899 177.300 0.034 0.000 1.147 56 P CA 1.145 64.240 63.100 -0.008 0.000 0.827 56 P CB 0.224 31.913 31.700 -0.019 0.000 0.778 57 D N -1.617 118.833 120.400 0.084 0.000 2.178 57 D HA -0.127 4.506 4.640 -0.011 0.000 0.201 57 D C 1.946 178.384 176.300 0.230 0.000 0.980 57 D CA 1.736 55.863 54.000 0.212 0.000 0.842 57 D CB -0.944 39.955 40.800 0.164 0.000 0.948 57 D HN 0.287 nan 8.370 nan 0.000 0.472 58 T N -1.258 113.353 114.554 0.094 0.000 2.788 58 T HA -0.123 4.221 4.350 -0.011 0.000 0.268 58 T C 2.168 176.916 174.700 0.079 0.000 1.044 58 T CA 0.767 62.913 62.100 0.076 0.000 1.139 58 T CB -0.410 68.484 68.868 0.043 0.000 0.867 58 T HN 0.172 nan 8.240 nan 0.000 0.454 59 I N 0.642 121.224 120.570 0.020 0.000 2.277 59 I HA 0.026 4.190 4.170 -0.011 0.000 0.243 59 I C 2.905 179.016 176.117 -0.011 0.000 1.094 59 I CA 0.979 62.239 61.300 -0.067 0.000 1.393 59 I CB -0.301 37.567 38.000 -0.220 0.000 1.078 59 I HN 0.134 nan 8.210 nan 0.000 0.417 60 K N 0.826 121.237 120.400 0.018 0.000 2.063 60 K HA -0.171 4.143 4.320 -0.011 0.000 0.208 60 K C 1.752 178.292 176.600 -0.099 0.000 1.048 60 K CA 1.798 58.060 56.287 -0.041 0.000 0.928 60 K CB -0.068 32.406 32.500 -0.043 0.000 0.713 60 K HN 0.141 nan 8.250 nan 0.000 0.442 61 F N 0.585 120.528 119.950 -0.012 0.000 2.797 61 F HA 0.028 4.549 4.527 -0.010 0.000 0.302 61 F C 1.323 177.125 175.800 0.003 0.000 1.130 61 F CA -0.154 57.844 58.000 -0.004 0.000 1.387 61 F CB 0.101 39.097 39.000 -0.006 0.000 1.107 61 F HN -0.045 nan 8.300 nan 0.000 0.577 62 S N -0.912 114.875 115.700 0.145 0.000 2.686 62 S HA 0.112 4.575 4.470 -0.011 0.000 0.270 62 S C 0.651 175.301 174.600 0.082 0.000 1.194 62 S CA -0.589 57.675 58.200 0.107 0.000 0.990 62 S CB 0.682 63.943 63.200 0.101 0.000 1.029 62 S HN 0.229 nan 8.310 nan 0.000 0.560 63 N N -0.878 117.864 118.700 0.069 0.000 2.322 63 N HA 0.220 4.953 4.740 -0.011 0.000 0.216 63 N C -0.656 174.877 175.510 0.039 0.000 1.144 63 N CA -0.455 52.615 53.050 0.034 0.000 0.830 63 N CB -0.413 38.074 38.487 -0.001 0.000 1.034 63 N HN 0.555 nan 8.380 nan 0.000 0.484 64 F N 1.622 121.534 119.950 -0.063 0.000 2.571 64 F HA 0.131 4.652 4.527 -0.011 0.000 0.384 64 F C -0.072 175.671 175.800 -0.095 0.000 1.058 64 F CA -0.047 57.896 58.000 -0.095 0.000 1.200 64 F CB 0.486 39.405 39.000 -0.135 0.000 1.077 64 F HN 0.088 nan 8.300 nan 0.000 0.558 65 Q N 7.687 127.188 119.800 -0.499 0.000 2.340 65 Q HA 0.221 4.555 4.340 -0.011 0.000 0.259 65 Q C 0.813 176.614 176.000 -0.332 0.000 0.964 65 Q CA -0.353 55.285 55.803 -0.275 0.000 0.900 65 Q CB 1.725 30.350 28.738 -0.189 0.000 1.228 65 Q HN 0.891 nan 8.270 nan 0.000 0.449 66 L N 1.300 122.510 121.223 -0.023 0.000 2.456 66 L HA -0.152 4.182 4.340 -0.011 0.000 0.224 66 L C 1.064 178.084 176.870 0.249 0.000 1.148 66 L CA 0.910 55.854 54.840 0.173 0.000 0.825 66 L CB -0.095 42.104 42.059 0.233 0.000 0.937 66 L HN 0.533 nan 8.230 nan 0.000 0.450 67 D N -0.899 119.560 120.400 0.099 0.000 2.427 67 D HA 0.064 4.698 4.640 -0.011 0.000 0.224 67 D C 0.524 176.862 176.300 0.063 0.000 1.157 67 D CA -0.169 53.884 54.000 0.088 0.000 0.828 67 D CB 0.313 41.142 40.800 0.047 0.000 0.974 67 D HN 0.131 nan 8.370 nan 0.000 0.498 68 R N -0.121 120.414 120.500 0.058 0.000 2.807 68 R HA 0.457 4.790 4.340 -0.011 0.000 0.276 68 R C -0.194 176.171 176.300 0.108 0.000 0.979 68 R CA -0.783 55.334 56.100 0.029 0.000 0.928 68 R CB 2.118 32.381 30.300 -0.062 0.000 1.191 68 R HN -0.153 nan 8.270 nan 0.000 0.471 69 K N 0.369 120.836 120.400 0.111 0.000 2.219 69 K HA 0.228 4.542 4.320 -0.011 0.000 0.258 69 K C -0.455 176.252 176.600 0.178 0.000 1.008 69 K CA 0.205 56.595 56.287 0.172 0.000 0.928 69 K CB 0.800 33.377 32.500 0.129 0.000 0.983 69 K HN 0.412 nan 8.250 nan 0.000 0.484 70 T N 2.207 116.930 114.554 0.281 0.000 2.841 70 T HA 0.360 4.704 4.350 -0.011 0.000 0.285 70 T C -0.725 174.150 174.700 0.292 0.000 0.991 70 T CA -0.824 61.421 62.100 0.243 0.000 0.966 70 T CB 0.932 70.028 68.868 0.379 0.000 0.962 70 T HN 0.390 nan 8.240 nan 0.000 0.438 71 R N 2.130 122.743 120.500 0.188 0.000 2.439 71 R HA 0.474 4.808 4.340 -0.011 0.000 0.310 71 R C -1.195 175.165 176.300 0.101 0.000 0.955 71 R CA -0.675 55.540 56.100 0.193 0.000 0.853 71 R CB 1.336 31.725 30.300 0.147 0.000 1.171 71 R HN 0.415 nan 8.270 nan 0.000 0.449 72 F N 3.206 123.140 119.950 -0.026 0.000 2.394 72 F HA 0.436 4.955 4.527 -0.013 0.000 0.340 72 F C 0.630 176.370 175.800 -0.100 0.000 1.105 72 F CA -0.534 57.450 58.000 -0.027 0.000 1.124 72 F CB 0.981 39.974 39.000 -0.012 0.000 1.145 72 F HN 0.233 nan 8.300 nan 0.000 0.505 73 I N 4.005 124.610 120.570 0.059 0.000 2.410 73 I HA 0.405 4.569 4.170 -0.011 0.000 0.286 73 I C -1.204 174.889 176.117 -0.040 0.000 1.009 73 I CA -0.819 60.442 61.300 -0.066 0.000 1.111 73 I CB 1.638 39.520 38.000 -0.196 0.000 1.262 73 I HN 0.129 nan 8.210 nan 0.000 0.443 74 V N 5.353 125.272 119.914 0.008 0.000 2.448 74 V HA 0.339 4.453 4.120 -0.011 0.000 0.295 74 V C 0.191 176.385 176.094 0.167 0.000 1.025 74 V CA -0.737 61.594 62.300 0.051 0.000 0.859 74 V CB 1.381 33.220 31.823 0.026 0.000 0.988 74 V HN 0.722 nan 8.190 nan 0.000 0.431 75 H N 2.772 122.001 119.070 0.265 0.000 2.509 75 H HA 0.812 5.359 4.556 -0.014 0.000 0.360 75 H C 0.258 175.950 175.328 0.606 0.000 1.398 75 H CA 0.047 56.332 56.048 0.396 0.000 1.429 75 H CB 2.030 31.860 29.762 0.113 0.000 1.611 75 H HN 0.704 nan 8.280 nan 0.000 0.606 76 G N -0.181 109.111 108.800 0.821 0.000 3.400 76 G HA2 0.164 4.117 3.960 -0.011 0.000 0.167 76 G HA3 0.164 4.117 3.960 -0.011 0.000 0.167 76 G C -1.149 174.134 174.900 0.638 0.000 1.196 76 G CA -0.693 44.869 45.100 0.769 0.000 1.174 76 G HN 0.545 nan 8.290 nan 0.000 0.681 77 F N 2.075 122.302 119.950 0.462 0.000 2.602 77 F HA 0.456 4.979 4.527 -0.006 0.000 0.385 77 F C 0.122 175.998 175.800 0.127 0.000 1.063 77 F CA 0.027 58.053 58.000 0.044 0.000 1.233 77 F CB 0.204 39.285 39.000 0.136 0.000 1.067 77 F HN 0.038 nan 8.300 nan 0.000 0.564 78 I N 6.235 126.449 120.570 -0.593 0.000 2.382 78 I HA 0.145 4.309 4.170 -0.011 0.000 0.285 78 I C -0.362 175.479 176.117 -0.461 0.000 1.007 78 I CA -0.856 60.274 61.300 -0.283 0.000 1.142 78 I CB 1.076 38.890 38.000 -0.309 0.000 1.289 78 I HN 0.499 nan 8.210 nan 0.000 0.453 79 D N 5.259 125.632 120.400 -0.046 0.000 2.344 79 D HA 0.067 4.701 4.640 -0.011 0.000 0.244 79 D C 0.093 176.390 176.300 -0.005 0.000 1.134 79 D CA -0.180 53.861 54.000 0.068 0.000 0.930 79 D CB 0.986 41.964 40.800 0.297 0.000 1.175 79 D HN 0.273 nan 8.370 nan 0.000 0.437 80 K N 0.552 120.951 120.400 -0.001 0.000 2.472 80 K HA 0.282 4.596 4.320 -0.011 0.000 0.280 80 K C 0.941 177.550 176.600 0.016 0.000 1.028 80 K CA 1.072 57.351 56.287 -0.014 0.000 1.045 80 K CB -0.114 32.384 32.500 -0.002 0.000 0.902 80 K HN 0.573 nan 8.250 nan 0.000 0.478 81 G N 3.339 112.142 108.800 0.004 0.000 2.179 81 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.260 81 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.260 81 G C 0.339 175.272 174.900 0.055 0.000 0.977 81 G CA 0.301 45.415 45.100 0.023 0.000 0.641 81 G HN 0.677 nan 8.290 nan 0.000 0.533 82 E N 0.602 120.850 120.200 0.081 0.000 2.465 82 E HA 0.096 4.439 4.350 -0.011 0.000 0.195 82 E C 1.363 178.069 176.600 0.176 0.000 1.028 82 E CA 0.054 56.559 56.400 0.175 0.000 0.899 82 E CB -0.009 29.845 29.700 0.256 0.000 1.032 82 E HN 0.594 nan 8.360 nan 0.000 0.468 83 D N 0.810 121.231 120.400 0.035 0.000 2.158 83 D HA -0.147 4.487 4.640 -0.011 0.000 0.197 83 D C 1.417 177.658 176.300 -0.098 0.000 0.995 83 D CA 1.279 55.241 54.000 -0.063 0.000 0.846 83 D CB 0.080 40.828 40.800 -0.085 0.000 0.941 83 D HN 0.195 nan 8.370 nan 0.000 0.456 84 G N 0.958 109.737 108.800 -0.034 0.000 3.496 84 G HA2 0.005 3.958 3.960 -0.011 0.000 0.273 84 G HA3 0.005 3.958 3.960 -0.011 0.000 0.273 84 G C 1.123 175.999 174.900 -0.039 0.000 1.279 84 G CA -0.545 44.515 45.100 -0.066 0.000 1.041 84 G HN 0.392 nan 8.290 nan 0.000 0.539 85 W N -0.153 121.049 121.300 -0.163 0.000 2.518 85 W HA 0.091 4.744 4.660 -0.010 0.000 0.273 85 W C 0.891 177.250 176.519 -0.266 0.000 1.247 85 W CA -0.126 57.078 57.345 -0.233 0.000 1.288 85 W CB -0.524 28.683 29.460 -0.423 0.000 1.107 85 W HN 0.150 nan 8.180 nan 0.000 0.586 86 L N 1.007 121.758 121.223 -0.787 0.000 2.005 86 L HA -0.229 4.105 4.340 -0.011 0.000 0.207 86 L C 2.767 179.403 176.870 -0.391 0.000 1.072 86 L CA 1.148 55.528 54.840 -0.767 0.000 0.744 86 L CB -1.281 40.330 42.059 -0.746 0.000 0.895 86 L HN 0.018 nan 8.230 nan 0.000 0.433 87 L N 0.513 121.522 121.223 -0.357 0.000 2.083 87 L HA -0.225 4.108 4.340 -0.011 0.000 0.209 87 L C 1.993 178.694 176.870 -0.282 0.000 1.083 87 L CA 2.008 56.599 54.840 -0.415 0.000 0.752 87 L CB -0.668 41.121 42.059 -0.450 0.000 0.899 87 L HN 0.271 nan 8.230 nan 0.000 0.433 88 D N -1.042 119.265 120.400 -0.154 0.000 2.123 88 D HA -0.309 4.325 4.640 -0.011 0.000 0.196 88 D C 2.280 178.537 176.300 -0.072 0.000 0.992 88 D CA 1.917 55.878 54.000 -0.065 0.000 0.833 88 D CB -0.132 40.686 40.800 0.031 0.000 0.954 88 D HN 0.433 nan 8.370 nan 0.000 0.455 89 M N -0.453 119.114 119.600 -0.055 0.000 2.117 89 M HA -0.154 4.319 4.480 -0.011 0.000 0.262 89 M C 1.984 178.165 176.300 -0.199 0.000 1.065 89 M CA 1.347 56.625 55.300 -0.037 0.000 1.114 89 M CB -0.163 32.471 32.600 0.056 0.000 1.361 89 M HN 0.257 nan 8.290 nan 0.000 0.408 90 c N 0.869 119.267 118.600 -0.338 0.000 2.413 90 c HA -0.159 4.405 4.570 -0.011 0.000 0.276 90 c C 2.507 176.018 174.090 -0.964 0.000 1.236 90 c CA 1.184 57.121 56.329 -0.652 0.000 1.735 90 c CB -1.068 41.057 42.510 -0.642 0.000 2.031 90 c HN 0.555 nan 8.230 nan 0.000 0.474 91 K N 0.697 120.787 120.400 -0.517 0.000 2.097 91 K HA -0.155 4.158 4.320 -0.011 0.000 0.206 91 K C 2.053 178.588 176.600 -0.109 0.000 1.049 91 K CA 1.283 57.450 56.287 -0.200 0.000 0.933 91 K CB -0.161 32.327 32.500 -0.020 0.000 0.717 91 K HN 0.548 nan 8.250 nan 0.000 0.442 92 K N 0.468 120.792 120.400 -0.127 0.000 2.057 92 K HA -0.041 4.272 4.320 -0.011 0.000 0.206 92 K C 2.143 178.694 176.600 -0.081 0.000 1.050 92 K CA 1.306 57.561 56.287 -0.054 0.000 0.935 92 K CB -0.052 32.432 32.500 -0.026 0.000 0.715 92 K HN 0.107 nan 8.250 nan 0.000 0.439 93 M N -0.105 119.376 119.600 -0.198 0.000 2.117 93 M HA -0.143 4.330 4.480 -0.011 0.000 0.262 93 M C 1.730 178.038 176.300 0.013 0.000 1.065 93 M CA 1.497 56.694 55.300 -0.171 0.000 1.114 93 M CB -0.297 32.166 32.600 -0.228 0.000 1.361 93 M HN 0.021 nan 8.290 nan 0.000 0.408 94 F N 0.983 120.943 119.950 0.017 0.000 2.250 94 F HA -0.226 4.294 4.527 -0.011 0.000 0.301 94 F C 2.429 178.249 175.800 0.033 0.000 1.077 94 F CA 1.209 59.224 58.000 0.026 0.000 1.348 94 F CB -1.233 37.779 39.000 0.020 0.000 1.040 94 F HN 0.284 nan 8.300 nan 0.000 0.509 95 Q N -0.541 119.380 119.800 0.201 0.000 2.291 95 Q HA -0.079 4.255 4.340 -0.011 0.000 0.205 95 Q C 1.918 177.994 176.000 0.127 0.000 0.970 95 Q CA 1.603 57.489 55.803 0.139 0.000 0.876 95 Q CB -0.001 28.797 28.738 0.100 0.000 0.935 95 Q HN 0.488 nan 8.270 nan 0.000 0.455 96 V N -3.193 116.803 119.914 0.136 0.000 3.451 96 V HA 0.239 4.353 4.120 -0.011 0.000 0.288 96 V C -0.133 176.059 176.094 0.164 0.000 1.502 96 V CA -0.023 62.368 62.300 0.151 0.000 1.026 96 V CB 0.267 32.202 31.823 0.185 0.000 0.840 96 V HN 0.280 nan 8.190 nan 0.000 0.437 97 E N -0.580 119.721 120.200 0.169 0.000 2.423 97 E HA 0.522 4.865 4.350 -0.011 0.000 0.280 97 E C -1.601 175.106 176.600 0.178 0.000 1.030 97 E CA -1.219 55.280 56.400 0.164 0.000 0.812 97 E CB 1.249 31.055 29.700 0.177 0.000 1.313 97 E HN -0.077 nan 8.360 nan 0.000 0.456 98 K N 1.128 121.607 120.400 0.132 0.000 2.234 98 K HA 0.588 4.902 4.320 -0.011 0.000 0.277 98 K C -1.128 175.545 176.600 0.121 0.000 1.038 98 K CA -0.681 55.669 56.287 0.104 0.000 0.888 98 K CB 1.523 34.051 32.500 0.046 0.000 1.091 98 K HN 0.432 nan 8.250 nan 0.000 0.467 99 V N 2.787 122.805 119.914 0.173 0.000 3.120 99 V HA 0.304 4.418 4.120 -0.011 0.000 0.303 99 V C -1.560 174.624 176.094 0.150 0.000 1.238 99 V CA -0.995 61.398 62.300 0.155 0.000 1.008 99 V CB 2.440 34.383 31.823 0.200 0.000 1.064 99 V HN 0.687 nan 8.190 nan 0.000 0.434 100 N N 3.292 121.991 118.700 -0.002 0.000 2.437 100 N HA 0.285 5.019 4.740 -0.011 0.000 0.243 100 N C -0.733 174.801 175.510 0.039 0.000 1.041 100 N CA 0.028 53.034 53.050 -0.073 0.000 0.940 100 N CB 1.081 39.309 38.487 -0.431 0.000 1.133 100 N HN 0.664 nan 8.380 nan 0.000 0.506 101 c N 5.099 123.790 118.600 0.152 0.000 2.239 101 c HA 0.508 5.071 4.570 -0.011 0.000 0.325 101 c C 0.177 174.304 174.090 0.062 0.000 1.231 101 c CA -0.757 55.620 56.329 0.080 0.000 1.652 101 c CB -1.428 41.103 42.510 0.036 0.000 2.284 101 c HN 0.581 nan 8.230 nan 0.000 0.499 102 I N 6.306 126.797 120.570 -0.131 0.000 2.328 102 I HA 0.266 4.430 4.170 -0.011 0.000 0.287 102 I C 0.088 176.165 176.117 -0.066 0.000 1.012 102 I CA -0.089 61.099 61.300 -0.186 0.000 1.195 102 I CB 0.718 38.322 38.000 -0.661 0.000 1.350 102 I HN 0.530 nan 8.210 nan 0.000 0.464 103 C N 6.462 125.797 119.300 0.058 0.000 2.415 103 C HA 0.318 4.771 4.460 -0.011 0.000 0.369 103 C C 0.656 175.695 174.990 0.082 0.000 1.279 103 C CA -0.670 58.370 59.018 0.036 0.000 1.886 103 C CB 0.237 28.010 27.740 0.055 0.000 2.468 103 C HN 0.431 nan 8.230 nan 0.000 0.553 104 V N 4.192 124.179 119.914 0.121 0.000 2.348 104 V HA 0.203 4.316 4.120 -0.011 0.000 0.270 104 V C 0.025 176.210 176.094 0.153 0.000 1.037 104 V CA 0.191 62.589 62.300 0.164 0.000 0.872 104 V CB 0.997 32.962 31.823 0.237 0.000 1.002 104 V HN 0.816 nan 8.190 nan 0.000 0.464 105 D N 6.260 126.719 120.400 0.099 0.000 2.373 105 D HA 0.274 4.907 4.640 -0.011 0.000 0.227 105 D C 0.043 176.483 176.300 0.233 0.000 1.091 105 D CA -0.678 53.438 54.000 0.194 0.000 0.840 105 D CB 0.861 41.671 40.800 0.015 0.000 1.060 105 D HN 0.650 nan 8.370 nan 0.000 0.502 106 W N 4.808 126.174 121.300 0.110 0.000 2.128 106 W HA 0.328 4.980 4.660 -0.013 0.000 0.356 106 W C 0.311 176.914 176.519 0.140 0.000 0.891 106 W CA -0.614 56.737 57.345 0.010 0.000 2.408 106 W CB -0.828 28.575 29.460 -0.095 0.000 1.234 106 W HN 0.287 nan 8.180 nan 0.000 0.597 107 R N 1.075 121.572 120.500 -0.006 0.000 2.127 107 R HA -0.145 4.188 4.340 -0.011 0.000 0.238 107 R C 2.251 178.470 176.300 -0.135 0.000 1.134 107 R CA 1.806 57.799 56.100 -0.178 0.000 0.975 107 R CB -0.132 30.037 30.300 -0.219 0.000 0.865 107 R HN 0.135 nan 8.270 nan 0.000 0.447 108 R N -0.173 120.296 120.500 -0.052 0.000 2.148 108 R HA -0.085 4.248 4.340 -0.011 0.000 0.227 108 R C 2.019 178.321 176.300 0.003 0.000 1.103 108 R CA 1.393 57.475 56.100 -0.030 0.000 0.983 108 R CB -0.112 30.178 30.300 -0.016 0.000 0.874 108 R HN 0.310 nan 8.270 nan 0.000 0.451 109 G N -1.130 107.705 108.800 0.058 0.000 2.603 109 G HA2 -0.142 3.811 3.960 -0.011 0.000 0.214 109 G HA3 -0.142 3.811 3.960 -0.011 0.000 0.214 109 G C 1.290 176.248 174.900 0.097 0.000 1.140 109 G CA 0.513 45.709 45.100 0.160 0.000 0.800 109 G HN 0.444 nan 8.290 nan 0.000 0.533 110 S N 0.223 115.781 115.700 -0.236 0.000 2.456 110 S HA 0.133 4.597 4.470 -0.011 0.000 0.224 110 S C 1.501 176.142 174.600 0.068 0.000 1.035 110 S CA -0.311 57.701 58.200 -0.313 0.000 0.940 110 S CB -0.038 62.594 63.200 -0.947 0.000 0.799 110 S HN 0.199 nan 8.310 nan 0.000 0.508 111 R N 1.940 122.396 120.500 -0.073 0.000 4.576 111 R HA 0.341 4.675 4.340 -0.011 0.000 0.185 111 R C -0.050 176.273 176.300 0.039 0.000 1.837 111 R CA 0.144 56.202 56.100 -0.071 0.000 1.520 111 R CB -0.475 29.736 30.300 -0.148 0.000 1.403 111 R HN 0.425 nan 8.270 nan 0.000 0.831 112 T N -1.504 113.160 114.554 0.183 0.000 2.647 112 T HA 0.062 4.405 4.350 -0.011 0.000 0.295 112 T C -1.231 173.630 174.700 0.268 0.000 1.126 112 T CA -0.744 61.451 62.100 0.159 0.000 1.040 112 T CB 1.373 70.300 68.868 0.099 0.000 1.472 112 T HN 0.242 nan 8.240 nan 0.000 0.500 113 E N 0.913 121.211 120.200 0.163 0.000 2.452 113 E HA -0.024 4.320 4.350 -0.011 0.000 0.261 113 E C 0.329 176.987 176.600 0.097 0.000 0.987 113 E CA 0.127 56.624 56.400 0.161 0.000 0.926 113 E CB 0.369 30.109 29.700 0.067 0.000 0.934 113 E HN 0.721 nan 8.360 nan 0.000 0.452 114 Y N 4.159 124.437 120.300 -0.037 0.000 2.069 114 Y HA -0.333 4.211 4.550 -0.010 0.000 0.278 114 Y C 2.173 177.896 175.900 -0.296 0.000 1.175 114 Y CA 2.890 60.768 58.100 -0.369 0.000 1.134 114 Y CB -0.362 37.922 38.460 -0.293 0.000 0.965 114 Y HN 0.564 nan 8.280 nan 0.000 0.498 115 T N -0.259 114.178 114.554 -0.194 0.000 2.759 115 T HA -0.264 4.080 4.350 -0.011 0.000 0.269 115 T C 1.675 176.032 174.700 -0.573 0.000 1.042 115 T CA 1.557 63.407 62.100 -0.417 0.000 1.140 115 T CB -0.312 68.314 68.868 -0.402 0.000 0.864 115 T HN 0.300 nan 8.240 nan 0.000 0.455 116 Q N 1.349 120.945 119.800 -0.340 0.000 2.046 116 Q HA 0.105 4.438 4.340 -0.011 0.000 0.200 116 Q C 2.371 178.326 176.000 -0.076 0.000 0.975 116 Q CA 1.760 57.443 55.803 -0.200 0.000 0.836 116 Q CB -0.780 27.914 28.738 -0.073 0.000 0.896 116 Q HN 0.490 nan 8.270 nan 0.000 0.428 117 A N -0.541 122.218 122.820 -0.102 0.000 1.902 117 A HA -0.182 4.131 4.320 -0.011 0.000 0.217 117 A C 2.333 179.963 177.584 0.076 0.000 1.181 117 A CA 1.904 53.960 52.037 0.033 0.000 0.623 117 A CB -0.857 18.106 19.000 -0.061 0.000 0.818 117 A HN 0.422 nan 8.150 nan 0.000 0.443 118 S N -1.138 114.436 115.700 -0.211 0.000 2.370 118 S HA -0.145 4.319 4.470 -0.011 0.000 0.226 118 S C 1.848 176.637 174.600 0.316 0.000 1.033 118 S CA 1.509 59.725 58.200 0.027 0.000 1.011 118 S CB -0.505 62.552 63.200 -0.238 0.000 0.852 118 S HN 0.649 nan 8.310 nan 0.000 0.457 119 Y N 2.132 122.422 120.300 -0.016 0.000 2.314 119 Y HA 0.092 4.635 4.550 -0.011 0.000 0.293 119 Y C 2.168 178.086 175.900 0.030 0.000 1.129 119 Y CA -0.086 58.029 58.100 0.025 0.000 1.201 119 Y CB -1.001 37.462 38.460 0.005 0.000 0.999 119 Y HN 0.214 nan 8.280 nan 0.000 0.541 120 N N -0.374 118.457 118.700 0.218 0.000 2.381 120 N HA -0.123 4.610 4.740 -0.011 0.000 0.182 120 N C 1.982 177.493 175.510 0.002 0.000 1.025 120 N CA 1.553 54.680 53.050 0.129 0.000 0.888 120 N CB -0.684 37.959 38.487 0.261 0.000 0.965 120 N HN 0.509 nan 8.380 nan 0.000 0.438 121 T N -1.219 113.339 114.554 0.007 0.000 2.803 121 T HA -0.097 4.247 4.350 -0.011 0.000 0.269 121 T C 1.865 176.490 174.700 -0.125 0.000 1.052 121 T CA 0.778 62.736 62.100 -0.238 0.000 1.136 121 T CB -0.088 68.773 68.868 -0.012 0.000 0.864 121 T HN 0.145 nan 8.240 nan 0.000 0.467 122 R N 0.462 120.973 120.500 0.020 0.000 2.091 122 R HA -0.026 4.307 4.340 -0.011 0.000 0.238 122 R C 2.568 178.903 176.300 0.059 0.000 1.136 122 R CA 1.535 57.687 56.100 0.087 0.000 0.959 122 R CB -0.790 29.585 30.300 0.125 0.000 0.856 122 R HN 0.380 nan 8.270 nan 0.000 0.437 123 V N 0.417 120.227 119.914 -0.172 0.000 2.379 123 V HA -0.158 3.955 4.120 -0.011 0.000 0.245 123 V C 2.383 178.407 176.094 -0.116 0.000 1.044 123 V CA 1.290 63.450 62.300 -0.233 0.000 1.036 123 V CB -0.224 31.345 31.823 -0.423 0.000 0.664 123 V HN 0.087 nan 8.190 nan 0.000 0.453 124 V N 1.232 121.023 119.914 -0.206 0.000 2.343 124 V HA -0.162 3.951 4.120 -0.011 0.000 0.247 124 V C 2.667 178.682 176.094 -0.131 0.000 1.051 124 V CA 2.132 64.279 62.300 -0.255 0.000 1.036 124 V CB -1.484 29.954 31.823 -0.642 0.000 0.654 124 V HN 0.594 nan 8.190 nan 0.000 0.451 125 G N -0.250 108.479 108.800 -0.118 0.000 2.422 125 G HA2 -0.198 3.756 3.960 -0.011 0.000 0.218 125 G HA3 -0.198 3.756 3.960 -0.011 0.000 0.218 125 G C 1.744 176.676 174.900 0.053 0.000 1.146 125 G CA 1.028 46.108 45.100 -0.033 0.000 0.769 125 G HN 0.612 nan 8.290 nan 0.000 0.547 126 A N 0.580 123.466 122.820 0.111 0.000 1.930 126 A HA 0.020 4.334 4.320 -0.011 0.000 0.217 126 A C 2.226 179.928 177.584 0.197 0.000 1.175 126 A CA 1.760 53.897 52.037 0.165 0.000 0.627 126 A CB -0.246 18.919 19.000 0.274 0.000 0.815 126 A HN 0.310 nan 8.150 nan 0.000 0.443 127 E N 0.046 120.360 120.200 0.190 0.000 2.051 127 E HA -0.164 4.180 4.350 -0.011 0.000 0.192 127 E C 2.008 178.891 176.600 0.472 0.000 0.991 127 E CA 1.233 57.835 56.400 0.336 0.000 0.799 127 E CB -0.380 29.462 29.700 0.236 0.000 0.748 127 E HN 0.733 nan 8.360 nan 0.000 0.449 128 I N 1.219 121.988 120.570 0.331 0.000 2.142 128 I HA -0.263 3.901 4.170 -0.011 0.000 0.240 128 I C 2.606 178.682 176.117 -0.068 0.000 1.078 128 I CA 1.106 62.444 61.300 0.063 0.000 1.343 128 I CB -0.423 37.504 38.000 -0.122 0.000 1.046 128 I HN 0.002 nan 8.210 nan 0.000 0.405 129 A N 0.613 123.440 122.820 0.012 0.000 1.917 129 A HA -0.288 4.026 4.320 -0.011 0.000 0.219 129 A C 2.247 179.881 177.584 0.082 0.000 1.182 129 A CA 1.752 53.803 52.037 0.023 0.000 0.633 129 A CB -1.042 17.998 19.000 0.066 0.000 0.819 129 A HN 0.455 nan 8.150 nan 0.000 0.448 130 F N -0.054 119.921 119.950 0.042 0.000 2.146 130 F HA -0.105 4.417 4.527 -0.009 0.000 0.298 130 F C 1.872 177.689 175.800 0.027 0.000 1.096 130 F CA 1.562 59.605 58.000 0.072 0.000 1.275 130 F CB -0.351 38.752 39.000 0.171 0.000 1.008 130 F HN 0.216 nan 8.300 nan 0.000 0.480 131 L N -0.062 121.144 121.223 -0.027 0.000 2.017 131 L HA -0.150 4.183 4.340 -0.011 0.000 0.208 131 L C 2.235 178.989 176.870 -0.193 0.000 1.073 131 L CA 1.699 56.430 54.840 -0.182 0.000 0.745 131 L CB -1.117 40.761 42.059 -0.301 0.000 0.894 131 L HN 0.043 nan 8.230 nan 0.000 0.432 132 V N -0.499 119.333 119.914 -0.138 0.000 2.407 132 V HA -0.326 3.787 4.120 -0.011 0.000 0.248 132 V C 2.581 178.630 176.094 -0.075 0.000 1.055 132 V CA 1.983 64.243 62.300 -0.066 0.000 1.049 132 V CB -0.686 31.085 31.823 -0.086 0.000 0.662 132 V HN 0.563 nan 8.190 nan 0.000 0.455 133 Q N -0.745 118.974 119.800 -0.136 0.000 2.119 133 Q HA -0.139 4.195 4.340 -0.011 0.000 0.201 133 Q C 2.354 178.222 176.000 -0.220 0.000 0.972 133 Q CA 1.594 57.308 55.803 -0.149 0.000 0.847 133 Q CB -0.203 28.453 28.738 -0.136 0.000 0.903 133 Q HN 0.539 nan 8.270 nan 0.000 0.433 134 V N 0.998 120.692 119.914 -0.365 0.000 2.261 134 V HA -0.277 3.837 4.120 -0.011 0.000 0.246 134 V C 2.191 178.172 176.094 -0.189 0.000 1.047 134 V CA 1.594 63.692 62.300 -0.337 0.000 1.015 134 V CB -0.536 31.031 31.823 -0.427 0.000 0.642 134 V HN 0.373 nan 8.190 nan 0.000 0.446 135 L N -0.085 121.037 121.223 -0.168 0.000 2.043 135 L HA -0.247 4.086 4.340 -0.011 0.000 0.212 135 L C 2.696 179.590 176.870 0.039 0.000 1.075 135 L CA 2.055 56.839 54.840 -0.093 0.000 0.752 135 L CB -0.658 41.366 42.059 -0.058 0.000 0.891 135 L HN 0.413 nan 8.230 nan 0.000 0.432 136 S N -0.791 114.927 115.700 0.031 0.000 2.335 136 S HA -0.163 4.300 4.470 -0.011 0.000 0.217 136 S C 2.125 176.724 174.600 -0.001 0.000 1.032 136 S CA 1.762 59.985 58.200 0.039 0.000 0.985 136 S CB -0.285 62.923 63.200 0.013 0.000 0.896 136 S HN 0.620 nan 8.310 nan 0.000 0.445 137 T N -0.493 114.038 114.554 -0.038 0.000 2.821 137 T HA 0.079 4.423 4.350 -0.011 0.000 0.267 137 T C 1.570 176.249 174.700 -0.035 0.000 1.046 137 T CA 1.287 63.363 62.100 -0.039 0.000 1.139 137 T CB -0.456 68.380 68.868 -0.053 0.000 0.871 137 T HN 0.539 nan 8.240 nan 0.000 0.454 138 E N 0.484 120.653 120.200 -0.050 0.000 2.216 138 E HA 0.248 4.592 4.350 -0.011 0.000 0.192 138 E C 1.711 178.295 176.600 -0.027 0.000 0.973 138 E CA 0.457 56.830 56.400 -0.044 0.000 0.851 138 E CB 0.087 29.746 29.700 -0.069 0.000 0.804 138 E HN 0.503 nan 8.360 nan 0.000 0.477 139 M N -0.575 119.016 119.600 -0.015 0.000 2.346 139 M HA 0.242 4.716 4.480 -0.011 0.000 0.280 139 M C 0.767 177.111 176.300 0.074 0.000 1.075 139 M CA 0.154 55.464 55.300 0.017 0.000 0.989 139 M CB 1.421 34.015 32.600 -0.011 0.000 1.447 139 M HN 0.189 nan 8.290 nan 0.000 0.511 140 G N 1.404 110.242 108.800 0.063 0.000 2.203 140 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.263 140 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.263 140 G C -0.336 174.639 174.900 0.125 0.000 1.012 140 G CA 0.089 45.231 45.100 0.069 0.000 0.749 140 G HN 0.613 nan 8.290 nan 0.000 0.512 141 Y N 1.754 122.070 120.300 0.027 0.000 2.535 141 Y HA 0.582 5.126 4.550 -0.011 0.000 0.349 141 Y C 0.827 176.760 175.900 0.054 0.000 0.992 141 Y CA -0.403 57.738 58.100 0.068 0.000 1.248 141 Y CB 0.674 39.209 38.460 0.125 0.000 1.124 141 Y HN 0.242 nan 8.280 nan 0.000 0.520 142 S N 6.985 122.558 115.700 -0.212 0.000 2.552 142 S HA 0.075 4.539 4.470 -0.011 0.000 0.289 142 S C -1.560 172.939 174.600 -0.169 0.000 1.304 142 S CA -1.016 57.089 58.200 -0.158 0.000 1.063 142 S CB 0.783 63.898 63.200 -0.142 0.000 0.848 142 S HN 0.652 nan 8.310 nan 0.000 0.499 143 P HA -0.022 nan 4.420 nan 0.000 0.228 143 P C 0.697 178.008 177.300 0.018 0.000 1.151 143 P CA 0.790 63.908 63.100 0.030 0.000 0.770 143 P CB 0.075 31.808 31.700 0.055 0.000 0.786 144 E N -0.500 119.687 120.200 -0.022 0.000 2.265 144 E HA -0.142 4.201 4.350 -0.011 0.000 0.196 144 E C 0.934 177.515 176.600 -0.031 0.000 0.996 144 E CA 0.841 57.233 56.400 -0.012 0.000 0.832 144 E CB -0.636 29.050 29.700 -0.023 0.000 0.756 144 E HN 0.501 nan 8.360 nan 0.000 0.491 145 N N 0.036 118.671 118.700 -0.108 0.000 2.398 145 N HA 0.007 4.741 4.740 -0.011 0.000 0.188 145 N C -0.589 174.995 175.510 0.123 0.000 1.122 145 N CA -0.128 52.871 53.050 -0.084 0.000 0.866 145 N CB 0.749 38.990 38.487 -0.410 0.000 0.970 145 N HN -0.140 nan 8.380 nan 0.000 0.462 146 V N 0.666 120.677 119.914 0.162 0.000 2.427 146 V HA 0.178 4.291 4.120 -0.011 0.000 0.286 146 V C -0.357 175.899 176.094 0.270 0.000 1.034 146 V CA -0.809 61.659 62.300 0.281 0.000 0.893 146 V CB 1.410 33.392 31.823 0.266 0.000 0.982 146 V HN 0.276 nan 8.190 nan 0.000 0.452 147 H N 5.219 124.406 119.070 0.195 0.000 2.589 147 H HA 0.609 5.159 4.556 -0.010 0.000 0.335 147 H C -1.447 173.974 175.328 0.155 0.000 1.019 147 H CA -1.009 55.122 56.048 0.139 0.000 1.213 147 H CB 1.463 31.305 29.762 0.132 0.000 1.472 147 H HN 0.539 nan 8.280 nan 0.000 0.508 148 L N 7.510 128.800 121.223 0.112 0.000 2.280 148 L HA 0.384 4.718 4.340 -0.011 0.000 0.287 148 L C -0.439 176.323 176.870 -0.180 0.000 1.023 148 L CA -0.626 54.186 54.840 -0.046 0.000 0.819 148 L CB 1.541 43.552 42.059 -0.079 0.000 1.212 148 L HN 0.539 nan 8.230 nan 0.000 0.420 149 I N 2.765 123.179 120.570 -0.261 0.000 2.330 149 I HA 0.492 4.656 4.170 -0.011 0.000 0.289 149 I C 0.516 176.578 176.117 -0.092 0.000 1.001 149 I CA -0.189 60.948 61.300 -0.273 0.000 1.193 149 I CB 1.677 39.424 38.000 -0.423 0.000 1.345 149 I HN 0.632 nan 8.210 nan 0.000 0.461 150 G N 4.952 113.721 108.800 -0.052 0.000 2.609 150 G HA2 0.328 4.281 3.960 -0.011 0.000 0.308 150 G HA3 0.328 4.281 3.960 -0.011 0.000 0.308 150 G C -1.425 173.532 174.900 0.095 0.000 1.369 150 G CA -0.328 44.787 45.100 0.026 0.000 0.958 150 G HN 0.648 nan 8.290 nan 0.000 0.499 151 H N 2.459 121.617 119.070 0.145 0.000 2.472 151 H HA 0.569 5.118 4.556 -0.012 0.000 0.338 151 H C 0.814 176.260 175.328 0.196 0.000 1.133 151 H CA 0.441 56.576 56.048 0.144 0.000 1.216 151 H CB 1.885 31.800 29.762 0.256 0.000 1.497 151 H HN 0.756 nan 8.280 nan 0.000 0.500 152 S N 2.267 117.673 115.700 -0.490 0.000 4.059 152 S HA -0.325 4.138 4.470 -0.011 0.000 0.624 152 S C 1.412 176.092 174.600 0.133 0.000 2.019 152 S CA 1.207 59.343 58.200 -0.107 0.000 4.197 152 S CB -1.088 62.103 63.200 -0.014 0.000 0.215 152 S HN 0.588 nan 8.310 nan 0.000 0.609 153 L N 2.761 124.211 121.223 0.379 0.000 2.191 153 L HA 0.143 4.477 4.340 -0.011 0.000 0.212 153 L C 2.585 179.585 176.870 0.217 0.000 1.103 153 L CA 2.614 57.672 54.840 0.364 0.000 0.769 153 L CB -1.538 40.855 42.059 0.556 0.000 0.908 153 L HN 0.738 nan 8.230 nan 0.000 0.438 154 G N -1.581 107.384 108.800 0.274 0.000 2.470 154 G HA2 -0.203 3.751 3.960 -0.011 0.000 0.220 154 G HA3 -0.203 3.751 3.960 -0.011 0.000 0.220 154 G C 1.635 176.501 174.900 -0.057 0.000 1.121 154 G CA 0.708 45.890 45.100 0.137 0.000 0.766 154 G HN 0.528 nan 8.290 nan 0.000 0.553 155 A N 0.271 122.985 122.820 -0.178 0.000 1.969 155 A HA -0.023 4.290 4.320 -0.011 0.000 0.218 155 A C 2.112 179.438 177.584 -0.430 0.000 1.169 155 A CA 1.411 53.249 52.037 -0.331 0.000 0.635 155 A CB -0.484 18.241 19.000 -0.459 0.000 0.810 155 A HN 0.455 nan 8.150 nan 0.000 0.445 156 H N -1.088 117.840 119.070 -0.237 0.000 2.482 156 H HA 0.045 4.594 4.556 -0.012 0.000 0.286 156 H C 2.269 177.508 175.328 -0.148 0.000 1.017 156 H CA 1.247 57.129 56.048 -0.278 0.000 1.322 156 H CB -0.436 28.899 29.762 -0.712 0.000 1.426 156 H HN 0.283 nan 8.280 nan 0.000 0.546 157 V N 1.667 121.518 119.914 -0.106 0.000 2.233 157 V HA -0.240 3.874 4.120 -0.011 0.000 0.247 157 V C 2.938 178.961 176.094 -0.119 0.000 1.050 157 V CA 1.935 64.125 62.300 -0.184 0.000 1.010 157 V CB -0.737 30.855 31.823 -0.385 0.000 0.637 157 V HN 0.387 nan 8.190 nan 0.000 0.444 158 V N -0.260 119.582 119.914 -0.119 0.000 2.407 158 V HA -0.068 4.045 4.120 -0.011 0.000 0.248 158 V C 2.397 178.455 176.094 -0.061 0.000 1.055 158 V CA 2.212 64.454 62.300 -0.098 0.000 1.049 158 V CB -1.723 30.042 31.823 -0.097 0.000 0.662 158 V HN 0.438 nan 8.190 nan 0.000 0.455 159 G N 0.282 109.053 108.800 -0.048 0.000 2.422 159 G HA2 -0.316 3.637 3.960 -0.011 0.000 0.218 159 G HA3 -0.316 3.637 3.960 -0.011 0.000 0.218 159 G C 1.471 176.398 174.900 0.046 0.000 1.146 159 G CA 1.087 46.187 45.100 0.001 0.000 0.769 159 G HN 0.643 nan 8.290 nan 0.000 0.547 160 E N 1.116 121.356 120.200 0.067 0.000 2.072 160 E HA 0.047 4.390 4.350 -0.011 0.000 0.191 160 E C 2.654 179.293 176.600 0.064 0.000 0.985 160 E CA 1.498 57.964 56.400 0.111 0.000 0.801 160 E CB -0.618 29.162 29.700 0.134 0.000 0.750 160 E HN 0.268 nan 8.360 nan 0.000 0.452 161 A N 0.377 123.204 122.820 0.012 0.000 1.908 161 A HA -0.091 4.222 4.320 -0.011 0.000 0.218 161 A C 2.493 180.075 177.584 -0.004 0.000 1.181 161 A CA 1.950 53.978 52.037 -0.015 0.000 0.627 161 A CB -1.475 17.471 19.000 -0.089 0.000 0.818 161 A HN 0.436 nan 8.150 nan 0.000 0.445 162 G N -0.823 107.976 108.800 -0.002 0.000 2.418 162 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.217 162 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.217 162 G C 1.736 176.662 174.900 0.042 0.000 1.158 162 G CA 1.021 46.130 45.100 0.015 0.000 0.771 162 G HN 0.563 nan 8.290 nan 0.000 0.545 163 R N 0.299 120.834 120.500 0.058 0.000 2.091 163 R HA -0.027 4.306 4.340 -0.011 0.000 0.238 163 R C 2.715 179.061 176.300 0.076 0.000 1.136 163 R CA 1.236 57.381 56.100 0.076 0.000 0.959 163 R CB -0.224 30.142 30.300 0.111 0.000 0.856 163 R HN 0.270 nan 8.270 nan 0.000 0.437 164 R N -0.023 120.518 120.500 0.069 0.000 2.148 164 R HA -0.048 4.286 4.340 -0.011 0.000 0.227 164 R C 1.832 178.168 176.300 0.059 0.000 1.103 164 R CA 0.966 57.101 56.100 0.058 0.000 0.983 164 R CB -0.083 30.249 30.300 0.053 0.000 0.874 164 R HN 0.266 nan 8.270 nan 0.000 0.451 165 L N 0.729 121.988 121.223 0.060 0.000 2.627 165 L HA 0.079 4.412 4.340 -0.011 0.000 0.232 165 L C -0.101 176.849 176.870 0.134 0.000 1.150 165 L CA 0.188 55.073 54.840 0.075 0.000 0.917 165 L CB -0.192 41.901 42.059 0.057 0.000 1.104 165 L HN 0.200 nan 8.230 nan 0.000 0.445 166 E N -0.085 120.187 120.200 0.120 0.000 2.586 166 E HA -0.284 4.060 4.350 -0.011 0.000 0.259 166 E C 1.174 177.859 176.600 0.142 0.000 1.107 166 E CA 0.290 56.782 56.400 0.152 0.000 0.754 166 E CB -1.499 28.316 29.700 0.192 0.000 1.335 166 E HN 0.703 nan 8.360 nan 0.000 0.411 167 G N -0.478 108.362 108.800 0.066 0.000 2.148 167 G HA2 -0.368 3.585 3.960 -0.011 0.000 0.254 167 G HA3 -0.368 3.585 3.960 -0.011 0.000 0.254 167 G C 0.381 175.200 174.900 -0.135 0.000 0.981 167 G CA 0.573 45.657 45.100 -0.026 0.000 0.670 167 G HN 0.577 nan 8.290 nan 0.000 0.528 168 H N -0.977 118.112 119.070 0.031 0.000 2.539 168 H HA 0.260 4.810 4.556 -0.011 0.000 0.267 168 H C 1.583 176.925 175.328 0.023 0.000 0.982 168 H CA 0.596 56.659 56.048 0.025 0.000 1.146 168 H CB 0.542 30.312 29.762 0.014 0.000 1.382 168 H HN 0.351 nan 8.280 nan 0.000 0.577 169 V N 1.245 121.212 119.914 0.089 0.000 2.740 169 V HA 0.048 4.161 4.120 -0.011 0.000 0.303 169 V C 1.578 177.713 176.094 0.069 0.000 1.054 169 V CA 0.545 62.886 62.300 0.068 0.000 1.106 169 V CB 1.228 33.072 31.823 0.035 0.000 0.957 169 V HN 0.477 nan 8.190 nan 0.000 0.486 170 G N 6.031 114.877 108.800 0.076 0.000 2.491 170 G HA2 -0.171 3.782 3.960 -0.011 0.000 0.218 170 G HA3 -0.171 3.782 3.960 -0.011 0.000 0.218 170 G C 0.788 175.752 174.900 0.105 0.000 1.180 170 G CA 1.060 46.205 45.100 0.075 0.000 0.774 170 G HN 0.754 nan 8.290 nan 0.000 0.562 171 R N -1.456 119.117 120.500 0.122 0.000 2.663 171 R HA 0.593 4.926 4.340 -0.011 0.000 0.267 171 R C -2.097 174.314 176.300 0.184 0.000 1.038 171 R CA -0.765 55.406 56.100 0.119 0.000 0.886 171 R CB 1.145 31.456 30.300 0.018 0.000 1.249 171 R HN 0.100 nan 8.270 nan 0.000 0.463 172 I N 1.807 122.421 120.570 0.072 0.000 2.533 172 I HA 0.314 4.478 4.170 -0.011 0.000 0.290 172 I C -0.757 175.361 176.117 0.002 0.000 1.056 172 I CA -0.655 60.680 61.300 0.059 0.000 1.057 172 I CB 2.734 40.725 38.000 -0.015 0.000 1.240 172 I HN 0.534 nan 8.210 nan 0.000 0.423 173 T N 4.291 118.874 114.554 0.047 0.000 2.791 173 T HA 0.460 4.804 4.350 -0.011 0.000 0.288 173 T C 0.072 174.729 174.700 -0.071 0.000 0.999 173 T CA -0.603 61.506 62.100 0.016 0.000 0.952 173 T CB 1.416 70.363 68.868 0.132 0.000 0.938 173 T HN 0.743 nan 8.240 nan 0.000 0.444 174 G N 3.077 111.818 108.800 -0.098 0.000 2.329 174 G HA2 0.574 4.528 3.960 -0.011 0.000 0.309 174 G HA3 0.574 4.528 3.960 -0.011 0.000 0.309 174 G C -0.442 174.383 174.900 -0.125 0.000 1.110 174 G CA -0.597 44.419 45.100 -0.140 0.000 0.923 174 G HN 0.711 nan 8.290 nan 0.000 0.430 175 L N 2.886 124.070 121.223 -0.065 0.000 2.272 175 L HA 0.228 4.562 4.340 -0.011 0.000 0.284 175 L C 0.131 176.995 176.870 -0.010 0.000 1.045 175 L CA -0.656 54.183 54.840 -0.001 0.000 0.842 175 L CB 0.982 43.101 42.059 0.099 0.000 1.224 175 L HN 0.606 nan 8.230 nan 0.000 0.430 176 D N 2.721 123.066 120.400 -0.092 0.000 2.890 176 D HA -0.128 4.505 4.640 -0.011 0.000 0.226 176 D C -2.327 173.962 176.300 -0.018 0.000 1.207 176 D CA 0.041 54.011 54.000 -0.051 0.000 0.764 176 D CB -0.074 40.756 40.800 0.049 0.000 0.948 176 D HN 0.182 nan 8.370 nan 0.000 0.404 177 P HA 0.177 nan 4.420 nan 0.000 0.262 177 P C -0.545 176.837 177.300 0.138 0.000 1.182 177 P CA 0.045 63.056 63.100 -0.150 0.000 0.761 177 P CB 0.837 32.376 31.700 -0.269 0.000 0.795 178 A N 3.220 126.204 122.820 0.272 0.000 2.546 178 A HA -0.038 4.275 4.320 -0.011 0.000 0.243 178 A C 1.475 179.322 177.584 0.438 0.000 1.063 178 A CA 0.124 52.458 52.037 0.494 0.000 0.757 178 A CB -0.285 19.108 19.000 0.655 0.000 0.991 178 A HN 0.695 nan 8.150 nan 0.000 0.503 179 E N 2.673 123.005 120.200 0.220 0.000 2.030 179 E HA -0.000 4.343 4.350 -0.011 0.000 0.189 179 E C -1.447 175.221 176.600 0.112 0.000 0.974 179 E CA 0.041 56.525 56.400 0.139 0.000 0.807 179 E CB -0.688 29.022 29.700 0.018 0.000 0.771 179 E HN 0.563 nan 8.360 nan 0.000 0.451 180 P HA -0.061 nan 4.420 nan 0.000 0.261 180 P C -0.495 176.917 177.300 0.187 0.000 1.183 180 P CA 0.443 63.486 63.100 -0.094 0.000 0.761 180 P CB 0.314 31.703 31.700 -0.518 0.000 0.785 181 C N 0.910 120.214 119.300 0.007 0.000 4.741 181 C HA -0.178 4.275 4.460 -0.011 0.000 0.252 181 C C 1.074 175.692 174.990 -0.620 0.000 1.314 181 C CA 0.634 59.516 59.018 -0.226 0.000 1.567 181 C CB -3.139 24.459 27.740 -0.236 0.000 1.662 181 C HN 0.643 nan 8.230 nan 0.000 0.684 182 F N -1.375 118.525 119.950 -0.083 0.000 2.411 182 F HA 0.219 4.737 4.527 -0.013 0.000 0.286 182 F C 1.140 176.887 175.800 -0.089 0.000 0.858 182 F CA 0.448 58.340 58.000 -0.182 0.000 1.080 182 F CB -0.498 38.201 39.000 -0.503 0.000 0.961 182 F HN 0.175 nan 8.300 nan 0.000 0.742 183 Q N 0.880 120.780 119.800 0.166 0.000 2.286 183 Q HA 0.345 4.679 4.340 -0.011 0.000 0.290 183 Q C 1.128 177.160 176.000 0.053 0.000 1.049 183 Q CA 1.424 57.296 55.803 0.116 0.000 0.923 183 Q CB 0.477 29.281 28.738 0.110 0.000 1.183 183 Q HN 0.647 nan 8.270 nan 0.000 0.383 184 G N 2.899 111.726 108.800 0.046 0.000 2.217 184 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.246 184 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.246 184 G C -0.033 174.859 174.900 -0.014 0.000 0.990 184 G CA 0.123 45.231 45.100 0.014 0.000 0.627 184 G HN 0.539 nan 8.290 nan 0.000 0.522 185 L N 1.366 122.575 121.223 -0.024 0.000 2.456 185 L HA 0.480 4.813 4.340 -0.011 0.000 0.257 185 L C -1.497 175.329 176.870 -0.074 0.000 1.162 185 L CA -2.148 52.650 54.840 -0.071 0.000 0.808 185 L CB 0.596 42.589 42.059 -0.109 0.000 1.136 185 L HN -0.083 nan 8.230 nan 0.000 0.466 186 P HA 0.007 nan 4.420 nan 0.000 0.269 186 P C -0.027 177.205 177.300 -0.113 0.000 1.217 186 P CA -0.107 62.920 63.100 -0.122 0.000 0.783 186 P CB 0.461 32.054 31.700 -0.178 0.000 0.898 187 E N 0.463 120.616 120.200 -0.078 0.000 2.153 187 E HA -0.246 4.097 4.350 -0.011 0.000 0.194 187 E C 1.632 178.191 176.600 -0.068 0.000 0.988 187 E CA 0.926 57.297 56.400 -0.048 0.000 0.811 187 E CB -0.110 29.573 29.700 -0.029 0.000 0.746 187 E HN 0.605 nan 8.360 nan 0.000 0.466 188 E N 0.689 120.803 120.200 -0.144 0.000 2.209 188 E HA -0.163 4.181 4.350 -0.011 0.000 0.196 188 E C 1.822 178.251 176.600 -0.284 0.000 0.993 188 E CA 1.406 57.695 56.400 -0.186 0.000 0.819 188 E CB 0.216 29.745 29.700 -0.285 0.000 0.745 188 E HN 0.252 nan 8.360 nan 0.000 0.477 189 V N -1.260 118.434 119.914 -0.367 0.000 3.621 189 V HA 0.253 4.366 4.120 -0.011 0.000 0.285 189 V C 0.350 176.517 176.094 0.121 0.000 1.346 189 V CA 0.002 62.142 62.300 -0.266 0.000 1.104 189 V CB -0.656 30.890 31.823 -0.462 0.000 0.913 189 V HN 0.155 nan 8.190 nan 0.000 0.432 190 R N -0.708 119.869 120.500 0.129 0.000 2.810 190 R HA 0.666 4.999 4.340 -0.011 0.000 0.266 190 R C -1.239 175.178 176.300 0.196 0.000 1.061 190 R CA -1.079 55.169 56.100 0.248 0.000 0.943 190 R CB 1.217 31.652 30.300 0.225 0.000 1.237 190 R HN 0.094 nan 8.270 nan 0.000 0.459 191 L N 2.254 123.626 121.223 0.249 0.000 2.416 191 L HA 0.308 4.641 4.340 -0.011 0.000 0.272 191 L C -0.769 176.130 176.870 0.049 0.000 1.161 191 L CA 0.920 55.804 54.840 0.073 0.000 0.845 191 L CB 0.468 42.495 42.059 -0.054 0.000 1.119 191 L HN 0.832 nan 8.230 nan 0.000 0.464 192 D N 2.953 123.355 120.400 0.003 0.000 2.639 192 D HA 0.264 4.897 4.640 -0.011 0.000 0.271 192 D C -2.739 173.515 176.300 -0.077 0.000 1.254 192 D CA -1.325 52.661 54.000 -0.023 0.000 0.810 192 D CB 1.447 42.242 40.800 -0.009 0.000 1.351 192 D HN 0.203 nan 8.370 nan 0.000 0.427 193 P HA -0.144 nan 4.420 nan 0.000 0.217 193 P C 1.484 178.676 177.300 -0.180 0.000 1.148 193 P CA 2.023 64.921 63.100 -0.336 0.000 0.828 193 P CB 0.025 31.428 31.700 -0.495 0.000 0.783 194 S N -1.836 113.819 115.700 -0.074 0.000 2.555 194 S HA -0.085 4.379 4.470 -0.011 0.000 0.230 194 S C 1.431 176.039 174.600 0.014 0.000 0.978 194 S CA 0.734 58.931 58.200 -0.006 0.000 0.934 194 S CB -0.976 62.223 63.200 -0.002 0.000 0.766 194 S HN 0.062 nan 8.310 nan 0.000 0.533 195 D N 2.062 122.467 120.400 0.007 0.000 2.312 195 D HA 0.345 4.979 4.640 -0.011 0.000 0.211 195 D C 0.731 177.047 176.300 0.028 0.000 0.964 195 D CA 0.994 55.005 54.000 0.019 0.000 0.877 195 D CB 0.232 41.038 40.800 0.011 0.000 0.924 195 D HN 0.633 nan 8.370 nan 0.000 0.515 196 A N -0.994 121.858 122.820 0.053 0.000 2.610 196 A HA 0.437 4.750 4.320 -0.011 0.000 0.291 196 A C 0.603 178.259 177.584 0.120 0.000 1.086 196 A CA -0.566 51.512 52.037 0.067 0.000 0.677 196 A CB 0.648 19.686 19.000 0.063 0.000 1.278 196 A HN -0.114 nan 8.150 nan 0.000 0.414 197 M N -0.110 119.535 119.600 0.075 0.000 2.267 197 M HA -0.006 4.468 4.480 -0.011 0.000 0.263 197 M C 0.010 176.381 176.300 0.119 0.000 1.063 197 M CA 2.006 57.340 55.300 0.057 0.000 1.090 197 M CB -0.109 32.502 32.600 0.018 0.000 1.392 197 M HN 0.578 nan 8.290 nan 0.000 0.422 198 F N -0.252 119.696 119.950 -0.003 0.000 2.605 198 F HA 0.521 5.042 4.527 -0.010 0.000 0.320 198 F C -1.770 174.146 175.800 0.194 0.000 1.159 198 F CA -1.676 56.310 58.000 -0.023 0.000 0.999 198 F CB 1.206 40.153 39.000 -0.088 0.000 1.258 198 F HN -0.428 nan 8.300 nan 0.000 0.464 199 V N 6.162 126.028 119.914 -0.080 0.000 2.483 199 V HA 0.420 4.533 4.120 -0.011 0.000 0.297 199 V C -1.262 174.560 176.094 -0.453 0.000 1.027 199 V CA -0.666 61.462 62.300 -0.288 0.000 0.855 199 V CB 1.781 33.564 31.823 -0.066 0.000 0.995 199 V HN 0.696 nan 8.190 nan 0.000 0.424 200 D N 4.344 124.457 120.400 -0.477 0.000 2.498 200 D HA 0.625 5.258 4.640 -0.011 0.000 0.247 200 D C -0.945 175.343 176.300 -0.020 0.000 1.070 200 D CA -0.513 53.402 54.000 -0.142 0.000 0.842 200 D CB 2.560 43.354 40.800 -0.009 0.000 1.361 200 D HN 0.229 nan 8.370 nan 0.000 0.484 201 V N 1.794 121.751 119.914 0.071 0.000 2.656 201 V HA 0.433 4.546 4.120 -0.011 0.000 0.307 201 V C 0.089 176.178 176.094 -0.008 0.000 1.051 201 V CA -0.860 61.400 62.300 -0.066 0.000 0.893 201 V CB 1.912 33.608 31.823 -0.211 0.000 0.999 201 V HN 0.543 nan 8.190 nan 0.000 0.426 202 I N 4.021 124.517 120.570 -0.125 0.000 2.362 202 I HA 0.432 4.596 4.170 -0.011 0.000 0.289 202 I C -0.423 175.579 176.117 -0.192 0.000 0.994 202 I CA -0.446 60.811 61.300 -0.071 0.000 1.158 202 I CB 1.030 39.005 38.000 -0.042 0.000 1.315 202 I HN 0.602 nan 8.210 nan 0.000 0.451 203 H N 5.007 123.942 119.070 -0.226 0.000 2.519 203 H HA 0.269 4.819 4.556 -0.010 0.000 0.316 203 H C 0.327 175.631 175.328 -0.039 0.000 1.065 203 H CA -0.187 55.736 56.048 -0.208 0.000 1.264 203 H CB 1.681 31.120 29.762 -0.538 0.000 1.413 203 H HN 0.672 nan 8.280 nan 0.000 0.465 204 T N -1.359 113.265 114.554 0.117 0.000 3.016 204 T HA 0.000 4.344 4.350 -0.011 0.000 0.271 204 T C 0.465 175.227 174.700 0.104 0.000 0.968 204 T CA -0.208 61.948 62.100 0.093 0.000 0.891 204 T CB 0.376 69.224 68.868 -0.033 0.000 1.149 204 T HN 0.384 nan 8.240 nan 0.000 0.524 205 D N 1.638 122.133 120.400 0.159 0.000 3.078 205 D HA 0.210 4.844 4.640 -0.011 0.000 0.363 205 D C 1.110 177.518 176.300 0.180 0.000 1.391 205 D CA 0.071 54.168 54.000 0.162 0.000 0.754 205 D CB 0.368 41.296 40.800 0.212 0.000 1.238 205 D HN 0.275 nan 8.370 nan 0.000 0.500 206 S N -1.144 114.669 115.700 0.189 0.000 2.607 206 S HA 0.338 4.802 4.470 -0.011 0.000 0.224 206 S C 1.146 175.829 174.600 0.138 0.000 0.969 206 S CA -0.196 58.126 58.200 0.203 0.000 0.927 206 S CB 0.059 63.439 63.200 0.300 0.000 0.772 206 S HN 0.378 nan 8.310 nan 0.000 0.533 207 A N 3.445 126.325 122.820 0.099 0.000 2.445 207 A HA 0.473 4.787 4.320 -0.011 0.000 0.242 207 A C -2.095 175.564 177.584 0.124 0.000 1.075 207 A CA -1.550 50.523 52.037 0.060 0.000 0.777 207 A CB -0.306 18.702 19.000 0.013 0.000 1.013 207 A HN 0.328 nan 8.150 nan 0.000 0.493 208 P HA -0.058 nan 4.420 nan 0.000 0.264 208 P C 0.831 178.200 177.300 0.115 0.000 1.183 208 P CA -0.005 63.175 63.100 0.133 0.000 0.763 208 P CB 0.469 32.263 31.700 0.155 0.000 0.807 209 I N 4.071 124.646 120.570 0.008 0.000 2.264 209 I HA -0.133 4.031 4.170 -0.011 0.000 0.248 209 I C 0.885 176.978 176.117 -0.040 0.000 1.111 209 I CA 1.444 62.703 61.300 -0.068 0.000 1.382 209 I CB -0.065 37.785 38.000 -0.249 0.000 1.060 209 I HN 0.266 nan 8.210 nan 0.000 0.418 210 I N 2.153 122.702 120.570 -0.035 0.000 2.418 210 I HA 0.289 4.453 4.170 -0.011 0.000 0.287 210 I C -1.734 174.360 176.117 -0.038 0.000 1.008 210 I CA -1.272 59.996 61.300 -0.054 0.000 1.104 210 I CB 1.835 39.797 38.000 -0.063 0.000 1.264 210 I HN -0.007 nan 8.210 nan 0.000 0.438 211 P HA 0.072 nan 4.420 nan 0.000 0.267 211 P C 0.647 177.753 177.300 -0.325 0.000 1.289 211 P CA 0.432 63.377 63.100 -0.258 0.000 0.866 211 P CB 0.216 31.695 31.700 -0.370 0.000 1.309 212 Y N -0.071 120.241 120.300 0.021 0.000 2.546 212 Y HA 0.175 4.719 4.550 -0.011 0.000 0.287 212 Y C 1.204 177.146 175.900 0.069 0.000 1.158 212 Y CA -0.006 58.117 58.100 0.038 0.000 1.307 212 Y CB -0.547 37.935 38.460 0.036 0.000 1.036 212 Y HN -0.288 nan 8.280 nan 0.000 0.532 213 L N -0.497 120.827 121.223 0.167 0.000 3.865 213 L HA -0.203 4.130 4.340 -0.011 0.000 0.408 213 L C 0.778 177.838 176.870 0.316 0.000 1.209 213 L CA 0.922 55.904 54.840 0.236 0.000 0.940 213 L CB -1.774 40.483 42.059 0.330 0.000 1.971 213 L HN 0.293 nan 8.230 nan 0.000 0.899 214 G N -1.457 107.465 108.800 0.202 0.000 2.393 214 G HA2 0.374 4.328 3.960 -0.011 0.000 0.311 214 G HA3 0.374 4.328 3.960 -0.011 0.000 0.311 214 G C 0.474 175.442 174.900 0.113 0.000 1.067 214 G CA -0.499 44.714 45.100 0.188 0.000 1.000 214 G HN 0.161 nan 8.290 nan 0.000 0.422 215 F N 2.640 122.587 119.950 -0.006 0.000 2.407 215 F HA 0.151 4.671 4.527 -0.012 0.000 0.299 215 F C 1.911 177.652 175.800 -0.099 0.000 1.097 215 F CA 0.878 58.750 58.000 -0.212 0.000 1.422 215 F CB 0.332 38.940 39.000 -0.654 0.000 1.067 215 F HN 0.469 nan 8.300 nan 0.000 0.539 216 G N -0.008 108.912 108.800 0.201 0.000 2.504 216 G HA2 0.407 4.361 3.960 -0.011 0.000 0.288 216 G HA3 0.407 4.361 3.960 -0.011 0.000 0.288 216 G C -0.451 174.565 174.900 0.195 0.000 1.182 216 G CA -0.756 44.489 45.100 0.240 0.000 0.894 216 G HN -0.039 nan 8.290 nan 0.000 0.521 217 M N 0.868 120.594 119.600 0.209 0.000 2.233 217 M HA 0.141 4.615 4.480 -0.011 0.000 0.350 217 M C 1.494 178.001 176.300 0.345 0.000 1.176 217 M CA -0.298 55.142 55.300 0.233 0.000 1.150 217 M CB 1.722 34.456 32.600 0.223 0.000 1.530 217 M HN 0.659 nan 8.290 nan 0.000 0.459 218 S N 0.588 116.452 115.700 0.275 0.000 2.483 218 S HA 0.000 4.464 4.470 -0.011 0.000 0.221 218 S C 0.705 175.465 174.600 0.266 0.000 1.030 218 S CA -0.326 58.042 58.200 0.280 0.000 0.925 218 S CB -0.005 63.295 63.200 0.167 0.000 0.795 218 S HN 0.784 nan 8.310 nan 0.000 0.511 219 Q N 2.051 121.989 119.800 0.230 0.000 2.361 219 Q HA 0.129 4.463 4.340 -0.011 0.000 0.276 219 Q C -0.968 175.195 176.000 0.273 0.000 1.022 219 Q CA 0.146 56.068 55.803 0.197 0.000 0.898 219 Q CB 0.442 29.270 28.738 0.151 0.000 1.246 219 Q HN 0.323 nan 8.270 nan 0.000 0.410 220 K N 2.695 123.225 120.400 0.216 0.000 2.297 220 K HA 0.144 4.457 4.320 -0.011 0.000 0.286 220 K C 0.077 176.764 176.600 0.145 0.000 1.053 220 K CA -0.170 56.251 56.287 0.223 0.000 0.940 220 K CB 1.007 33.609 32.500 0.170 0.000 1.019 220 K HN 0.571 nan 8.250 nan 0.000 0.475 221 V N -0.804 119.185 119.914 0.124 0.000 3.199 221 V HA 0.401 4.515 4.120 -0.011 0.000 0.331 221 V C 0.271 176.348 176.094 -0.029 0.000 1.446 221 V CA -0.324 61.998 62.300 0.038 0.000 1.120 221 V CB 0.527 32.372 31.823 0.038 0.000 1.051 221 V HN 0.721 nan 8.190 nan 0.000 0.495 222 G N -0.856 107.929 108.800 -0.024 0.000 2.949 222 G HA2 0.531 4.484 3.960 -0.011 0.000 0.285 222 G HA3 0.531 4.484 3.960 -0.011 0.000 0.285 222 G C -0.349 174.506 174.900 -0.076 0.000 1.395 222 G CA -0.366 44.688 45.100 -0.077 0.000 0.901 222 G HN 0.225 nan 8.290 nan 0.000 0.519 223 H N -1.224 117.876 119.070 0.051 0.000 2.395 223 H HA 0.234 4.783 4.556 -0.011 0.000 0.299 223 H C 0.503 175.907 175.328 0.127 0.000 1.070 223 H CA 0.982 57.110 56.048 0.133 0.000 1.356 223 H CB 0.087 30.015 29.762 0.277 0.000 1.401 223 H HN -0.036 nan 8.280 nan 0.000 0.524 224 L N 1.225 122.582 121.223 0.222 0.000 2.356 224 L HA 0.301 4.635 4.340 -0.011 0.000 0.277 224 L C -0.901 175.948 176.870 -0.035 0.000 0.996 224 L CA -0.534 54.328 54.840 0.036 0.000 0.822 224 L CB 2.223 44.331 42.059 0.081 0.000 1.256 224 L HN 0.126 nan 8.230 nan 0.000 0.413 225 D N 3.955 124.273 120.400 -0.137 0.000 2.461 225 D HA 0.320 4.954 4.640 -0.011 0.000 0.240 225 D C -0.851 175.310 176.300 -0.232 0.000 1.094 225 D CA -0.276 53.698 54.000 -0.044 0.000 0.868 225 D CB 1.521 42.383 40.800 0.104 0.000 1.062 225 D HN 0.117 nan 8.370 nan 0.000 0.530 226 F N 1.376 121.233 119.950 -0.156 0.000 2.410 226 F HA 0.298 4.819 4.527 -0.011 0.000 0.348 226 F C 0.558 176.179 175.800 -0.298 0.000 1.106 226 F CA -0.499 57.395 58.000 -0.178 0.000 1.163 226 F CB 0.574 39.509 39.000 -0.108 0.000 1.129 226 F HN 0.226 nan 8.300 nan 0.000 0.516 227 F N 4.256 124.194 119.950 -0.020 0.000 2.449 227 F HA 0.298 4.819 4.527 -0.010 0.000 0.329 227 F C -2.233 173.591 175.800 0.039 0.000 1.245 227 F CA -2.552 55.449 58.000 0.000 0.000 1.193 227 F CB 0.323 39.273 39.000 -0.082 0.000 1.425 227 F HN 0.191 nan 8.300 nan 0.000 0.544 228 P HA -0.033 nan 4.420 nan 0.000 0.267 228 P C -0.001 177.367 177.300 0.113 0.000 1.205 228 P CA 0.489 63.669 63.100 0.134 0.000 0.765 228 P CB 0.666 32.392 31.700 0.042 0.000 0.828 229 N N 2.220 120.992 118.700 0.119 0.000 2.753 229 N HA -0.238 4.495 4.740 -0.011 0.000 0.251 229 N C 1.051 176.406 175.510 -0.258 0.000 1.097 229 N CA 1.691 54.798 53.050 0.095 0.000 0.786 229 N CB -1.820 36.747 38.487 0.134 0.000 1.137 229 N HN 0.851 nan 8.380 nan 0.000 0.566 230 G N -1.532 106.861 108.800 -0.678 0.000 2.232 230 G HA2 -0.068 3.885 3.960 -0.011 0.000 0.226 230 G HA3 -0.068 3.885 3.960 -0.011 0.000 0.226 230 G C 0.964 175.767 174.900 -0.161 0.000 0.996 230 G CA 0.909 45.445 45.100 -0.940 0.000 0.626 230 G HN 1.505 nan 8.290 nan 0.000 0.509 231 G N -0.436 108.400 108.800 0.060 0.000 2.179 231 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.260 231 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.260 231 G C 0.941 175.945 174.900 0.174 0.000 0.977 231 G CA 1.594 46.847 45.100 0.255 0.000 0.641 231 G HN 1.020 nan 8.290 nan 0.000 0.533 232 K N -0.313 120.131 120.400 0.073 0.000 2.403 232 K HA 0.238 4.551 4.320 -0.011 0.000 0.199 232 K C 0.393 177.013 176.600 0.033 0.000 1.199 232 K CA 0.377 56.693 56.287 0.049 0.000 0.924 232 K CB 0.865 33.360 32.500 -0.007 0.000 1.137 232 K HN 0.401 nan 8.250 nan 0.000 0.510 233 E N 1.305 121.521 120.200 0.027 0.000 2.244 233 E HA 0.279 4.622 4.350 -0.011 0.000 0.260 233 E C -0.972 175.662 176.600 0.056 0.000 0.884 233 E CA -0.398 56.021 56.400 0.031 0.000 0.777 233 E CB 1.703 31.417 29.700 0.024 0.000 1.197 233 E HN -0.065 nan 8.360 nan 0.000 0.416 234 M N 2.684 122.317 119.600 0.056 0.000 2.318 234 M HA 0.406 4.880 4.480 -0.011 0.000 0.347 234 M C -2.410 173.948 176.300 0.096 0.000 1.175 234 M CA -2.948 52.409 55.300 0.095 0.000 1.075 234 M CB 0.201 32.841 32.600 0.067 0.000 1.614 234 M HN 0.112 nan 8.290 nan 0.000 0.456 235 P HA 0.251 nan 4.420 nan 0.000 0.268 235 P C 0.802 178.186 177.300 0.139 0.000 1.204 235 P CA 0.815 63.996 63.100 0.135 0.000 0.768 235 P CB 0.554 32.353 31.700 0.166 0.000 0.842 236 G N 1.332 110.194 108.800 0.103 0.000 2.195 236 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.246 236 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.246 236 G C 0.064 174.997 174.900 0.054 0.000 0.984 236 G CA -0.228 44.930 45.100 0.096 0.000 0.633 236 G HN 0.646 nan 8.290 nan 0.000 0.525 237 c N 1.379 119.996 118.600 0.029 0.000 2.329 237 c HA 0.666 5.229 4.570 -0.011 0.000 0.329 237 c C 0.723 174.801 174.090 -0.020 0.000 1.275 237 c CA -0.697 55.623 56.329 -0.015 0.000 1.726 237 c CB 1.260 43.742 42.510 -0.047 0.000 2.291 237 c HN 0.614 nan 8.230 nan 0.000 0.514 238 Q N 3.167 122.944 119.800 -0.037 0.000 2.313 238 Q HA 0.163 4.497 4.340 -0.011 0.000 0.266 238 Q C -0.168 175.799 176.000 -0.055 0.000 0.989 238 Q CA 0.390 56.172 55.803 -0.035 0.000 0.890 238 Q CB 0.573 29.287 28.738 -0.040 0.000 1.200 238 Q HN 0.628 nan 8.270 nan 0.000 0.396 239 K N 2.751 123.135 120.400 -0.027 0.000 2.219 239 K HA 0.143 4.457 4.320 -0.011 0.000 0.258 239 K C -0.076 176.506 176.600 -0.032 0.000 1.008 239 K CA -0.414 55.861 56.287 -0.018 0.000 0.928 239 K CB 0.460 32.972 32.500 0.020 0.000 0.983 239 K HN 0.572 nan 8.250 nan 0.000 0.484 240 N N 1.796 120.482 118.700 -0.023 0.000 2.518 240 N HA 0.098 4.832 4.740 -0.011 0.000 0.283 240 N C -0.395 175.143 175.510 0.045 0.000 1.119 240 N CA -0.488 52.551 53.050 -0.017 0.000 0.983 240 N CB 0.642 39.126 38.487 -0.005 0.000 1.139 240 N HN 0.352 nan 8.380 nan 0.000 0.465 241 I N 0.829 121.421 120.570 0.036 0.000 2.691 241 I HA -0.024 4.140 4.170 -0.011 0.000 0.288 241 I C 1.079 177.217 176.117 0.034 0.000 1.143 241 I CA -0.257 61.066 61.300 0.037 0.000 1.364 241 I CB -0.678 37.339 38.000 0.028 0.000 1.435 241 I HN 0.376 nan 8.210 nan 0.000 0.551 242 L N 5.123 126.355 121.223 0.015 0.000 8.066 242 L HA -0.159 4.174 4.340 -0.011 0.000 0.279 242 L C 0.268 177.060 176.870 -0.130 0.000 1.795 242 L CA 0.976 55.746 54.840 -0.116 0.000 0.455 242 L CB -1.398 40.600 42.059 -0.103 0.000 1.395 242 L HN 0.830 nan 8.230 nan 0.000 0.205 243 S N -0.606 115.048 115.700 -0.077 0.000 3.012 243 S HA 0.785 5.248 4.470 -0.011 0.000 0.254 243 S C 0.469 175.031 174.600 -0.062 0.000 1.030 243 S CA -0.080 58.084 58.200 -0.061 0.000 1.053 243 S CB 0.507 63.695 63.200 -0.020 0.000 1.286 243 S HN 0.573 nan 8.310 nan 0.000 0.633 244 T N 1.750 116.282 114.554 -0.037 0.000 2.749 244 T HA 0.580 4.924 4.350 -0.011 0.000 0.295 244 T C 0.494 175.175 174.700 -0.031 0.000 0.936 244 T CA -0.401 61.677 62.100 -0.037 0.000 1.060 244 T CB -1.060 67.793 68.868 -0.026 0.000 0.904 244 T HN 0.819 nan 8.240 nan 0.000 0.500 245 I N 2.239 122.782 120.570 -0.044 0.000 2.778 245 I HA -0.238 3.926 4.170 -0.011 0.000 0.153 245 I C 1.228 177.321 176.117 -0.040 0.000 0.890 245 I CA 0.699 61.970 61.300 -0.049 0.000 2.728 245 I CB -0.589 37.382 38.000 -0.047 0.000 0.609 245 I HN 0.561 nan 8.210 nan 0.000 0.354 246 V N 2.078 121.961 119.914 -0.051 0.000 2.298 246 V HA 0.053 4.166 4.120 -0.011 0.000 0.226 246 V C 1.091 177.171 176.094 -0.024 0.000 1.053 246 V CA 2.113 64.389 62.300 -0.040 0.000 1.029 246 V CB -0.419 31.355 31.823 -0.082 0.000 0.659 246 V HN 1.459 nan 8.190 nan 0.000 0.470 247 D N -2.404 117.973 120.400 -0.038 0.000 2.747 247 D HA -0.104 4.530 4.640 -0.011 0.000 0.113 247 D C 0.485 176.778 176.300 -0.011 0.000 0.884 247 D CA 0.712 54.704 54.000 -0.013 0.000 0.862 247 D CB -2.079 38.729 40.800 0.013 0.000 0.825 247 D HN 0.421 nan 8.370 nan 0.000 0.427 248 I N -0.087 120.439 120.570 -0.073 0.000 2.285 248 I HA -0.355 3.809 4.170 -0.011 0.000 0.253 248 I C 2.160 178.270 176.117 -0.011 0.000 1.104 248 I CA 1.800 63.014 61.300 -0.144 0.000 1.372 248 I CB -0.314 37.509 38.000 -0.295 0.000 1.057 248 I HN 0.278 nan 8.210 nan 0.000 0.431 249 N N 0.952 119.684 118.700 0.052 0.000 2.290 249 N HA -0.058 4.676 4.740 -0.011 0.000 0.179 249 N C 1.880 177.516 175.510 0.210 0.000 1.016 249 N CA 1.285 54.450 53.050 0.193 0.000 0.871 249 N CB -0.224 38.356 38.487 0.155 0.000 0.987 249 N HN 0.230 nan 8.380 nan 0.000 0.431 250 G N 0.648 109.521 108.800 0.121 0.000 2.432 250 G HA2 -0.151 3.803 3.960 -0.011 0.000 0.219 250 G HA3 -0.151 3.803 3.960 -0.011 0.000 0.219 250 G C 1.523 176.497 174.900 0.123 0.000 1.135 250 G CA 0.579 45.742 45.100 0.106 0.000 0.767 250 G HN 0.322 nan 8.290 nan 0.000 0.550 251 I N -0.814 119.827 120.570 0.117 0.000 2.133 251 I HA -0.138 4.025 4.170 -0.011 0.000 0.238 251 I C 2.576 178.826 176.117 0.223 0.000 1.074 251 I CA 1.034 62.381 61.300 0.078 0.000 1.342 251 I CB -0.360 37.570 38.000 -0.115 0.000 1.053 251 I HN 0.381 nan 8.210 nan 0.000 0.404 252 W N 2.496 123.875 121.300 0.131 0.000 2.318 252 W HA -0.249 4.400 4.660 -0.020 0.000 0.313 252 W C 1.644 178.254 176.519 0.153 0.000 1.221 252 W CA 1.655 59.151 57.345 0.251 0.000 1.266 252 W CB -0.071 29.605 29.460 0.360 0.000 1.150 252 W HN 0.231 nan 8.180 nan 0.000 0.496 253 E N -0.712 119.568 120.200 0.134 0.000 2.465 253 E HA 0.130 4.473 4.350 -0.011 0.000 0.191 253 E C 1.322 177.895 176.600 -0.045 0.000 1.053 253 E CA 0.466 56.848 56.400 -0.030 0.000 0.869 253 E CB -0.318 29.434 29.700 0.087 0.000 0.977 253 E HN 0.398 nan 8.360 nan 0.000 0.483 254 G N 2.131 110.936 108.800 0.008 0.000 2.153 254 G HA2 -0.349 3.604 3.960 -0.011 0.000 0.252 254 G HA3 -0.349 3.604 3.960 -0.011 0.000 0.252 254 G C 1.042 175.971 174.900 0.048 0.000 0.994 254 G CA 0.976 46.095 45.100 0.031 0.000 0.698 254 G HN 0.426 nan 8.290 nan 0.000 0.521 255 T N -3.333 111.257 114.554 0.059 0.000 3.044 255 T HA 0.414 4.757 4.350 -0.011 0.000 0.250 255 T C 0.753 175.491 174.700 0.065 0.000 1.081 255 T CA 0.687 62.819 62.100 0.052 0.000 1.040 255 T CB 0.589 69.485 68.868 0.046 0.000 0.962 255 T HN 0.355 nan 8.240 nan 0.000 0.506 256 Q N 1.662 121.514 119.800 0.088 0.000 2.345 256 Q HA 0.434 4.768 4.340 -0.011 0.000 0.268 256 Q C -0.852 175.231 176.000 0.139 0.000 1.054 256 Q CA -0.751 55.111 55.803 0.097 0.000 0.835 256 Q CB 1.544 30.337 28.738 0.092 0.000 1.339 256 Q HN 0.201 nan 8.270 nan 0.000 0.447 257 N N 1.447 120.225 118.700 0.131 0.000 2.492 257 N HA 0.282 5.016 4.740 -0.011 0.000 0.262 257 N C -0.939 174.727 175.510 0.260 0.000 1.202 257 N CA 0.509 53.650 53.050 0.152 0.000 0.926 257 N CB 0.251 38.797 38.487 0.098 0.000 1.078 257 N HN 0.446 nan 8.380 nan 0.000 0.454 258 F N 1.282 121.259 119.950 0.045 0.000 2.651 258 F HA 0.181 4.702 4.527 -0.009 0.000 0.327 258 F C -1.272 174.537 175.800 0.015 0.000 1.133 258 F CA -0.888 57.129 58.000 0.028 0.000 1.076 258 F CB 0.769 39.784 39.000 0.024 0.000 1.315 258 F HN 0.130 nan 8.300 nan 0.000 0.499 259 V N 7.627 127.163 119.914 -0.630 0.000 2.353 259 V HA 0.602 4.715 4.120 -0.011 0.000 0.264 259 V C 0.643 176.238 176.094 -0.832 0.000 1.049 259 V CA 0.688 62.694 62.300 -0.489 0.000 0.896 259 V CB 0.672 32.316 31.823 -0.298 0.000 1.025 259 V HN 1.030 nan 8.190 nan 0.000 0.475 260 A N 5.173 127.732 122.820 -0.435 0.000 2.235 260 A HA -0.048 4.266 4.320 -0.011 0.000 0.208 260 A C 2.016 179.505 177.584 -0.159 0.000 1.172 260 A CA 1.092 52.984 52.037 -0.241 0.000 0.786 260 A CB -0.797 18.253 19.000 0.083 0.000 0.804 260 A HN 1.004 nan 8.150 nan 0.000 0.479 261 c N 0.290 118.775 118.600 -0.191 0.000 2.349 261 c HA -0.226 4.338 4.570 -0.011 0.000 0.274 261 c C 2.606 176.580 174.090 -0.193 0.000 1.178 261 c CA 1.890 58.116 56.329 -0.171 0.000 1.769 261 c CB -1.274 41.156 42.510 -0.134 0.000 2.047 261 c HN 0.701 nan 8.230 nan 0.000 0.448 262 N N -0.516 118.093 118.700 -0.151 0.000 2.104 262 N HA -0.158 4.576 4.740 -0.011 0.000 0.190 262 N C 1.557 177.031 175.510 -0.060 0.000 1.024 262 N CA 1.868 54.855 53.050 -0.104 0.000 0.853 262 N CB -0.903 37.560 38.487 -0.039 0.000 1.008 262 N HN 0.747 nan 8.380 nan 0.000 0.424 263 H N 1.025 120.032 119.070 -0.106 0.000 2.387 263 H HA 0.104 4.653 4.556 -0.012 0.000 0.299 263 H C 1.912 177.198 175.328 -0.070 0.000 1.090 263 H CA 1.164 57.198 56.048 -0.023 0.000 1.332 263 H CB -0.210 29.569 29.762 0.029 0.000 1.386 263 H HN 0.126 nan 8.280 nan 0.000 0.516 264 L N -0.641 120.404 121.223 -0.297 0.000 2.418 264 L HA 0.002 4.335 4.340 -0.011 0.000 0.218 264 L C 2.400 178.619 176.870 -1.085 0.000 1.125 264 L CA 0.232 54.561 54.840 -0.851 0.000 0.835 264 L CB -0.260 41.339 42.059 -0.768 0.000 0.953 264 L HN 0.116 nan 8.230 nan 0.000 0.454 265 R N 0.868 120.912 120.500 -0.760 0.000 2.127 265 R HA -0.142 4.192 4.340 -0.011 0.000 0.238 265 R C 2.599 178.212 176.300 -1.145 0.000 1.134 265 R CA 1.656 57.134 56.100 -1.037 0.000 0.975 265 R CB -0.799 28.914 30.300 -0.978 0.000 0.865 265 R HN 0.550 nan 8.270 nan 0.000 0.447 266 S N 0.838 116.130 115.700 -0.681 0.000 2.359 266 S HA -0.246 4.217 4.470 -0.011 0.000 0.223 266 S C 2.124 176.534 174.600 -0.318 0.000 1.039 266 S CA 1.698 59.676 58.200 -0.370 0.000 1.042 266 S CB -1.020 62.091 63.200 -0.148 0.000 0.915 266 S HN 0.556 nan 8.310 nan 0.000 0.439 267 Y N 1.789 121.775 120.300 -0.522 0.000 2.373 267 Y HA 0.340 4.883 4.550 -0.011 0.000 0.293 267 Y C 1.978 177.666 175.900 -0.353 0.000 1.129 267 Y CA 0.454 58.234 58.100 -0.533 0.000 1.226 267 Y CB -0.506 37.263 38.460 -1.151 0.000 1.000 267 Y HN 0.015 nan 8.280 nan 0.000 0.549 268 K N 0.259 120.403 120.400 -0.427 0.000 2.057 268 K HA -0.134 4.179 4.320 -0.011 0.000 0.206 268 K C 1.774 178.347 176.600 -0.045 0.000 1.050 268 K CA 1.423 57.583 56.287 -0.211 0.000 0.935 268 K CB -0.770 31.459 32.500 -0.453 0.000 0.715 268 K HN 0.408 nan 8.250 nan 0.000 0.439 269 Y N -0.237 119.882 120.300 -0.301 0.000 2.200 269 Y HA -0.171 4.373 4.550 -0.010 0.000 0.290 269 Y C 2.394 178.072 175.900 -0.370 0.000 1.137 269 Y CA 0.200 58.077 58.100 -0.372 0.000 1.163 269 Y CB -1.154 37.030 38.460 -0.461 0.000 0.988 269 Y HN 0.107 nan 8.280 nan 0.000 0.518 270 Y N 0.449 120.672 120.300 -0.128 0.000 2.145 270 Y HA -0.210 4.334 4.550 -0.009 0.000 0.286 270 Y C 2.523 178.398 175.900 -0.042 0.000 1.145 270 Y CA 1.430 59.466 58.100 -0.108 0.000 1.148 270 Y CB -0.660 37.775 38.460 -0.041 0.000 0.981 270 Y HN 0.043 nan 8.280 nan 0.000 0.507 271 A N -1.053 121.903 122.820 0.227 0.000 1.892 271 A HA -0.274 4.040 4.320 -0.011 0.000 0.218 271 A C 2.521 180.169 177.584 0.107 0.000 1.188 271 A CA 2.288 54.438 52.037 0.187 0.000 0.631 271 A CB -1.496 17.628 19.000 0.206 0.000 0.822 271 A HN 0.497 nan 8.150 nan 0.000 0.447 272 S N -0.111 115.680 115.700 0.152 0.000 2.383 272 S HA -0.145 4.319 4.470 -0.011 0.000 0.227 272 S C 2.270 176.977 174.600 0.179 0.000 1.026 272 S CA 1.874 60.215 58.200 0.235 0.000 0.981 272 S CB -0.559 62.944 63.200 0.506 0.000 0.818 272 S HN 0.916 nan 8.310 nan 0.000 0.472 273 S N 0.981 116.609 115.700 -0.121 0.000 2.469 273 S HA -0.015 4.448 4.470 -0.011 0.000 0.238 273 S C 1.718 176.356 174.600 0.064 0.000 0.998 273 S CA 0.986 59.107 58.200 -0.131 0.000 0.957 273 S CB -0.788 62.091 63.200 -0.535 0.000 0.764 273 S HN 0.615 nan 8.310 nan 0.000 0.514 274 I N 0.911 121.462 120.570 -0.032 0.000 2.226 274 I HA -0.126 4.038 4.170 -0.011 0.000 0.245 274 I C 2.163 178.395 176.117 0.192 0.000 1.100 274 I CA 1.331 62.617 61.300 -0.023 0.000 1.374 274 I CB -0.238 37.623 38.000 -0.232 0.000 1.057 274 I HN 0.325 nan 8.210 nan 0.000 0.413 275 L N -0.458 120.851 121.223 0.144 0.000 2.408 275 L HA 0.113 4.447 4.340 -0.011 0.000 0.215 275 L C 0.317 177.275 176.870 0.146 0.000 1.081 275 L CA 0.458 55.385 54.840 0.145 0.000 0.840 275 L CB -0.138 41.991 42.059 0.116 0.000 1.002 275 L HN 0.227 nan 8.230 nan 0.000 0.468 276 N N 0.550 119.364 118.700 0.191 0.000 2.696 276 N HA 0.161 4.895 4.740 -0.011 0.000 0.308 276 N C -2.008 173.634 175.510 0.220 0.000 1.915 276 N CA -0.796 52.366 53.050 0.188 0.000 0.906 276 N CB 0.788 39.395 38.487 0.199 0.000 1.284 276 N HN 0.075 nan 8.380 nan 0.000 0.488 277 P HA -0.092 nan 4.420 nan 0.000 0.220 277 P C 0.496 177.831 177.300 0.058 0.000 1.148 277 P CA 1.066 64.233 63.100 0.112 0.000 0.803 277 P CB 0.497 32.105 31.700 -0.153 0.000 0.782 278 D N -0.011 120.403 120.400 0.024 0.000 2.350 278 D HA -0.034 4.600 4.640 -0.011 0.000 0.216 278 D C 2.008 178.221 176.300 -0.145 0.000 0.968 278 D CA 1.037 55.070 54.000 0.055 0.000 0.894 278 D CB -0.675 40.248 40.800 0.205 0.000 0.909 278 D HN 0.272 nan 8.370 nan 0.000 0.520 279 G N -1.023 107.538 108.800 -0.399 0.000 3.141 279 G HA2 0.029 3.983 3.960 -0.011 0.000 0.218 279 G HA3 0.029 3.983 3.960 -0.011 0.000 0.218 279 G C 0.219 174.401 174.900 -1.197 0.000 1.170 279 G CA -0.216 44.137 45.100 -1.245 0.000 0.769 279 G HN 0.099 nan 8.290 nan 0.000 0.546 280 F N 0.812 120.560 119.950 -0.337 0.000 2.688 280 F HA 0.420 4.941 4.527 -0.010 0.000 0.376 280 F C 0.278 175.972 175.800 -0.177 0.000 1.428 280 F CA -0.961 56.894 58.000 -0.243 0.000 1.156 280 F CB 0.503 39.372 39.000 -0.219 0.000 1.141 280 F HN -0.186 nan 8.300 nan 0.000 0.521 281 L N 1.270 122.446 121.223 -0.078 0.000 2.410 281 L HA 0.448 4.781 4.340 -0.011 0.000 0.273 281 L C 0.906 177.684 176.870 -0.153 0.000 1.152 281 L CA -0.215 54.545 54.840 -0.134 0.000 0.855 281 L CB 0.495 42.435 42.059 -0.198 0.000 1.129 281 L HN 0.409 nan 8.230 nan 0.000 0.463 282 G N 2.538 111.220 108.800 -0.195 0.000 2.379 282 G HA2 0.520 4.473 3.960 -0.011 0.000 0.327 282 G HA3 0.520 4.473 3.960 -0.011 0.000 0.327 282 G C -1.414 173.250 174.900 -0.393 0.000 1.145 282 G CA -0.303 44.733 45.100 -0.108 0.000 0.905 282 G HN 0.401 nan 8.290 nan 0.000 0.466 283 Y N 2.009 122.306 120.300 -0.004 0.000 2.417 283 Y HA 0.342 4.885 4.550 -0.011 0.000 0.336 283 Y C -2.025 173.883 175.900 0.014 0.000 0.961 283 Y CA -2.522 55.608 58.100 0.050 0.000 1.215 283 Y CB 1.839 40.476 38.460 0.295 0.000 1.120 283 Y HN 0.324 nan 8.280 nan 0.000 0.499 284 P HA 0.060 nan 4.420 nan 0.000 0.265 284 P C -0.496 176.922 177.300 0.197 0.000 1.193 284 P CA 0.197 63.318 63.100 0.035 0.000 0.765 284 P CB 0.602 32.310 31.700 0.014 0.000 0.823 285 c N 2.159 120.912 118.600 0.255 0.000 3.284 285 c HA 0.241 4.804 4.570 -0.011 0.000 0.338 285 c C 1.808 176.080 174.090 0.303 0.000 1.237 285 c CA 0.134 56.647 56.329 0.307 0.000 1.276 285 c CB 0.867 43.618 42.510 0.403 0.000 1.601 285 c HN 0.699 nan 8.230 nan 0.000 0.494 286 S N 1.772 117.585 115.700 0.189 0.000 2.474 286 S HA 0.149 4.612 4.470 -0.011 0.000 0.235 286 S C 0.422 175.100 174.600 0.129 0.000 0.997 286 S CA 1.013 59.297 58.200 0.140 0.000 0.949 286 S CB -0.366 62.884 63.200 0.083 0.000 0.766 286 S HN 1.947 nan 8.310 nan 0.000 0.517 287 S N -1.418 114.321 115.700 0.066 0.000 2.595 287 S HA 0.443 4.907 4.470 -0.011 0.000 0.270 287 S C -0.171 174.085 174.600 -0.573 0.000 1.145 287 S CA -0.673 57.441 58.200 -0.144 0.000 0.825 287 S CB 0.201 63.354 63.200 -0.079 0.000 1.107 287 S HN 0.055 nan 8.310 nan 0.000 0.461 288 Y N 1.250 120.992 120.300 -0.930 0.000 2.263 288 Y HA 0.089 4.633 4.550 -0.010 0.000 0.292 288 Y C 2.294 178.039 175.900 -0.258 0.000 1.130 288 Y CA 2.338 59.934 58.100 -0.841 0.000 1.179 288 Y CB -0.237 37.912 38.460 -0.518 0.000 0.998 288 Y HN 0.933 nan 8.280 nan 0.000 0.532 289 E N 0.823 120.909 120.200 -0.191 0.000 2.110 289 E HA -0.213 4.131 4.350 -0.011 0.000 0.193 289 E C 2.217 178.714 176.600 -0.172 0.000 0.988 289 E CA 1.716 58.006 56.400 -0.184 0.000 0.804 289 E CB -0.303 29.346 29.700 -0.085 0.000 0.745 289 E HN 0.454 nan 8.360 nan 0.000 0.458 290 K N -0.887 119.441 120.400 -0.120 0.000 2.026 290 K HA -0.177 4.137 4.320 -0.011 0.000 0.208 290 K C 2.109 178.678 176.600 -0.052 0.000 1.048 290 K CA 1.495 57.746 56.287 -0.061 0.000 0.929 290 K CB -0.469 32.024 32.500 -0.011 0.000 0.713 290 K HN 0.225 nan 8.250 nan 0.000 0.439 291 F N 1.914 121.731 119.950 -0.222 0.000 2.102 291 F HA -0.199 4.322 4.527 -0.010 0.000 0.298 291 F C 2.139 177.790 175.800 -0.248 0.000 1.105 291 F CA 1.491 59.382 58.000 -0.181 0.000 1.239 291 F CB -0.134 38.771 39.000 -0.158 0.000 0.991 291 F HN 0.107 nan 8.300 nan 0.000 0.474 292 Q N 0.175 119.729 119.800 -0.411 0.000 2.364 292 Q HA -0.150 4.184 4.340 -0.011 0.000 0.207 292 Q C 1.416 177.220 176.000 -0.326 0.000 0.970 292 Q CA 1.042 56.561 55.803 -0.473 0.000 0.888 292 Q CB -0.366 28.083 28.738 -0.482 0.000 0.951 292 Q HN 0.638 nan 8.270 nan 0.000 0.469 293 Q N 0.526 120.178 119.800 -0.246 0.000 2.228 293 Q HA 0.070 4.403 4.340 -0.011 0.000 0.211 293 Q C -0.479 175.424 176.000 -0.161 0.000 0.890 293 Q CA -0.303 55.403 55.803 -0.161 0.000 0.953 293 Q CB 0.398 29.074 28.738 -0.103 0.000 1.053 293 Q HN 0.257 nan 8.270 nan 0.000 0.471 294 N N 0.712 119.257 118.700 -0.257 0.000 2.818 294 N HA -0.168 4.565 4.740 -0.011 0.000 0.250 294 N C -0.829 174.597 175.510 -0.140 0.000 1.108 294 N CA 0.999 53.899 53.050 -0.250 0.000 0.745 294 N CB -0.804 37.576 38.487 -0.178 0.000 1.104 294 N HN 0.383 nan 8.380 nan 0.000 0.557 295 D N -0.786 119.555 120.400 -0.098 0.000 2.494 295 D HA 0.493 5.127 4.640 -0.011 0.000 0.259 295 D C 0.598 176.971 176.300 0.120 0.000 1.109 295 D CA -0.065 53.949 54.000 0.023 0.000 1.040 295 D CB 1.064 41.883 40.800 0.031 0.000 1.175 295 D HN 0.253 nan 8.370 nan 0.000 0.584 296 c N 0.145 118.854 118.600 0.182 0.000 4.365 296 c HA -0.204 4.360 4.570 -0.011 0.000 0.299 296 c C -0.159 174.137 174.090 0.343 0.000 1.409 296 c CA 0.017 56.507 56.329 0.270 0.000 2.007 296 c CB -2.808 39.912 42.510 0.350 0.000 1.264 296 c HN 0.408 nan 8.230 nan 0.000 0.777 297 F N 1.749 121.755 119.950 0.095 0.000 2.578 297 F HA 0.785 5.306 4.527 -0.011 0.000 0.311 297 F C -1.697 174.158 175.800 0.092 0.000 1.094 297 F CA -1.686 56.352 58.000 0.064 0.000 0.923 297 F CB 1.536 40.467 39.000 -0.115 0.000 1.230 297 F HN -0.025 nan 8.300 nan 0.000 0.450 298 P HA 0.244 nan 4.420 nan 0.000 0.323 298 P C -0.572 176.589 177.300 -0.231 0.000 1.309 298 P CA -0.277 62.259 63.100 -0.939 0.000 0.739 298 P CB 0.522 31.892 31.700 -0.550 0.000 1.454 299 c N 1.489 120.007 118.600 -0.137 0.000 2.665 299 c HA 0.141 4.705 4.570 -0.011 0.000 0.416 299 c C -1.202 172.892 174.090 0.007 0.000 1.305 299 c CA -0.474 55.834 56.329 -0.035 0.000 1.903 299 c CB -1.178 41.270 42.510 -0.103 0.000 2.704 299 c HN 0.517 nan 8.230 nan 0.000 0.629 300 P HA 0.107 nan 4.420 nan 0.000 0.275 300 P C 0.418 177.755 177.300 0.062 0.000 1.270 300 P CA 0.040 63.184 63.100 0.073 0.000 0.791 300 P CB 0.507 32.273 31.700 0.110 0.000 1.089 301 E N -0.018 120.214 120.200 0.054 0.000 2.209 301 E HA -0.207 4.136 4.350 -0.011 0.000 0.196 301 E C 1.110 177.733 176.600 0.039 0.000 0.993 301 E CA 1.395 57.817 56.400 0.036 0.000 0.819 301 E CB -0.178 29.537 29.700 0.024 0.000 0.745 301 E HN 0.531 nan 8.360 nan 0.000 0.477 302 E N -0.035 120.205 120.200 0.066 0.000 2.502 302 E HA 0.156 4.499 4.350 -0.011 0.000 0.194 302 E C 0.632 177.325 176.600 0.155 0.000 1.062 302 E CA 0.458 56.886 56.400 0.047 0.000 0.867 302 E CB 0.368 30.057 29.700 -0.018 0.000 0.888 302 E HN 0.279 nan 8.360 nan 0.000 0.510 303 G N -0.428 108.463 108.800 0.152 0.000 2.756 303 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.678 303 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.678 303 G C -0.342 174.653 174.900 0.157 0.000 1.349 303 G CA -0.641 44.541 45.100 0.137 0.000 0.847 303 G HN 0.252 nan 8.290 nan 0.000 0.548 304 c N 2.867 121.456 118.600 -0.019 0.000 2.319 304 c HA 0.703 5.266 4.570 -0.011 0.000 0.335 304 c C -1.267 172.683 174.090 -0.234 0.000 1.274 304 c CA -0.781 55.406 56.329 -0.236 0.000 1.806 304 c CB 1.125 43.386 42.510 -0.415 0.000 2.329 304 c HN 0.719 nan 8.230 nan 0.000 0.524 305 P HA 0.178 nan 4.420 nan 0.000 0.275 305 P C -1.068 176.218 177.300 -0.023 0.000 1.227 305 P CA 0.020 62.917 63.100 -0.338 0.000 0.781 305 P CB 0.593 31.906 31.700 -0.644 0.000 0.906 306 K N 2.786 123.226 120.400 0.067 0.000 2.234 306 K HA 0.341 4.654 4.320 -0.011 0.000 0.277 306 K C 0.537 177.105 176.600 -0.053 0.000 1.038 306 K CA -0.656 55.655 56.287 0.039 0.000 0.888 306 K CB 0.945 33.487 32.500 0.070 0.000 1.091 306 K HN 0.516 nan 8.250 nan 0.000 0.467 307 M N 2.497 121.964 119.600 -0.223 0.000 2.249 307 M HA 0.081 4.554 4.480 -0.011 0.000 0.340 307 M C 0.594 176.564 176.300 -0.550 0.000 1.166 307 M CA 1.480 56.297 55.300 -0.806 0.000 1.115 307 M CB 0.197 32.329 32.600 -0.780 0.000 1.606 307 M HN 0.949 nan 8.290 nan 0.000 0.448 308 G N 2.206 110.664 108.800 -0.569 0.000 2.475 308 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.223 308 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.223 308 G C 0.110 174.803 174.900 -0.345 0.000 1.201 308 G CA 0.420 45.230 45.100 -0.482 0.000 0.962 308 G HN 0.930 nan 8.290 nan 0.000 0.586 309 H N -0.091 118.519 119.070 -0.767 0.000 2.321 309 H HA -0.104 4.446 4.556 -0.011 0.000 0.295 309 H C 2.180 177.347 175.328 -0.268 0.000 1.102 309 H CA 3.039 58.800 56.048 -0.477 0.000 1.266 309 H CB -0.296 29.162 29.762 -0.507 0.000 1.363 309 H HN 0.467 nan 8.280 nan 0.000 0.492 310 Y N -0.561 119.690 120.300 -0.082 0.000 2.470 310 Y HA 0.310 4.853 4.550 -0.010 0.000 0.302 310 Y C 2.083 177.990 175.900 0.012 0.000 1.194 310 Y CA 0.299 58.370 58.100 -0.048 0.000 1.271 310 Y CB -0.330 38.137 38.460 0.012 0.000 1.092 310 Y HN 0.323 nan 8.280 nan 0.000 0.513 311 A N 0.445 123.350 122.820 0.142 0.000 2.070 311 A HA -0.213 4.100 4.320 -0.011 0.000 0.220 311 A C 1.946 179.693 177.584 0.272 0.000 1.159 311 A CA 1.792 53.991 52.037 0.269 0.000 0.656 311 A CB -0.483 18.735 19.000 0.362 0.000 0.800 311 A HN 0.542 nan 8.150 nan 0.000 0.453 312 D N -0.256 120.243 120.400 0.165 0.000 2.350 312 D HA -0.184 4.450 4.640 -0.011 0.000 0.216 312 D C 1.519 177.748 176.300 -0.119 0.000 0.968 312 D CA 1.088 55.046 54.000 -0.070 0.000 0.894 312 D CB -0.635 40.138 40.800 -0.045 0.000 0.909 312 D HN 0.624 nan 8.370 nan 0.000 0.520 313 Q N -1.002 118.813 119.800 0.026 0.000 2.432 313 Q HA 0.032 4.365 4.340 -0.011 0.000 0.205 313 Q C 0.052 176.089 176.000 0.061 0.000 0.945 313 Q CA -0.267 55.561 55.803 0.042 0.000 0.924 313 Q CB -0.056 28.754 28.738 0.121 0.000 1.016 313 Q HN 0.253 nan 8.270 nan 0.000 0.503 314 F N 2.393 122.297 119.950 -0.077 0.000 2.571 314 F HA -0.067 4.454 4.527 -0.011 0.000 0.384 314 F C 1.365 177.092 175.800 -0.122 0.000 1.058 314 F CA -0.211 57.748 58.000 -0.070 0.000 1.200 314 F CB 0.521 39.511 39.000 -0.017 0.000 1.077 314 F HN 0.018 nan 8.300 nan 0.000 0.558 315 E N 3.674 123.501 120.200 -0.622 0.000 2.070 315 E HA -0.174 4.170 4.350 -0.011 0.000 0.197 315 E C 1.620 177.725 176.600 -0.826 0.000 1.004 315 E CA 1.447 57.477 56.400 -0.616 0.000 0.805 315 E CB -0.319 29.130 29.700 -0.418 0.000 0.744 315 E HN 0.887 nan 8.360 nan 0.000 0.451 316 G N 0.693 108.564 108.800 -1.548 0.000 3.518 316 G HA2 -0.032 3.922 3.960 -0.011 0.000 0.273 316 G HA3 -0.032 3.922 3.960 -0.011 0.000 0.273 316 G C 0.942 175.566 174.900 -0.460 0.000 1.199 316 G CA 0.100 44.685 45.100 -0.858 0.000 0.899 316 G HN 0.296 nan 8.290 nan 0.000 0.533 317 K N -0.033 120.111 120.400 -0.428 0.000 2.113 317 K HA -0.152 4.162 4.320 -0.011 0.000 0.208 317 K C 1.474 178.076 176.600 0.003 0.000 1.047 317 K CA 1.918 58.190 56.287 -0.025 0.000 0.928 317 K CB -0.419 31.778 32.500 -0.506 0.000 0.716 317 K HN 0.230 nan 8.250 nan 0.000 0.446 318 T N -3.703 110.759 114.554 -0.153 0.000 3.200 318 T HA 0.525 4.868 4.350 -0.011 0.000 0.284 318 T C 1.501 176.186 174.700 -0.024 0.000 1.009 318 T CA -0.116 61.899 62.100 -0.142 0.000 0.907 318 T CB 0.984 69.652 68.868 -0.334 0.000 1.120 318 T HN 0.254 nan 8.240 nan 0.000 0.534 319 A N 2.127 124.936 122.820 -0.019 0.000 1.972 319 A HA 0.295 4.609 4.320 -0.011 0.000 0.219 319 A C 1.570 179.187 177.584 0.055 0.000 1.169 319 A CA 1.441 53.475 52.037 -0.006 0.000 0.635 319 A CB -0.625 18.358 19.000 -0.029 0.000 0.810 319 A HN 0.810 nan 8.150 nan 0.000 0.446 320 T N -4.799 109.822 114.554 0.111 0.000 2.671 320 T HA 0.547 4.891 4.350 -0.011 0.000 0.300 320 T C -0.523 174.292 174.700 0.192 0.000 1.238 320 T CA -0.150 62.025 62.100 0.125 0.000 1.020 320 T CB 1.034 69.956 68.868 0.091 0.000 1.503 320 T HN 1.019 nan 8.240 nan 0.000 0.497 321 V N -1.645 118.347 119.914 0.131 0.000 2.881 321 V HA 0.754 4.868 4.120 -0.011 0.000 0.316 321 V C -0.044 176.088 176.094 0.063 0.000 1.070 321 V CA -0.925 61.427 62.300 0.086 0.000 0.976 321 V CB 0.734 32.549 31.823 -0.014 0.000 1.038 321 V HN 1.151 nan 8.190 nan 0.000 0.446 322 E N -0.133 120.094 120.200 0.046 0.000 2.513 322 E HA -0.220 4.123 4.350 -0.011 0.000 0.257 322 E C -0.257 176.375 176.600 0.053 0.000 1.098 322 E CA 0.736 57.168 56.400 0.054 0.000 0.752 322 E CB -1.279 28.451 29.700 0.052 0.000 1.324 322 E HN 0.928 nan 8.360 nan 0.000 0.403 323 Q N 1.204 121.032 119.800 0.047 0.000 2.281 323 Q HA 0.126 4.460 4.340 -0.011 0.000 0.267 323 Q C 0.401 176.354 176.000 -0.079 0.000 1.053 323 Q CA 0.456 56.267 55.803 0.012 0.000 0.905 323 Q CB 0.454 29.217 28.738 0.041 0.000 1.195 323 Q HN 0.199 nan 8.270 nan 0.000 0.398 324 T N -0.663 113.850 114.554 -0.069 0.000 2.761 324 T HA 0.437 4.780 4.350 -0.011 0.000 0.296 324 T C -0.024 174.431 174.700 -0.407 0.000 0.934 324 T CA -0.765 61.219 62.100 -0.194 0.000 1.091 324 T CB 0.666 69.480 68.868 -0.090 0.000 0.896 324 T HN 0.236 nan 8.240 nan 0.000 0.515 325 V N 4.280 123.802 119.914 -0.653 0.000 2.531 325 V HA 0.502 4.616 4.120 -0.011 0.000 0.301 325 V C -1.151 174.557 176.094 -0.643 0.000 1.034 325 V CA -1.034 60.895 62.300 -0.619 0.000 0.865 325 V CB 1.023 32.319 31.823 -0.878 0.000 0.995 325 V HN 0.898 nan 8.190 nan 0.000 0.424 326 Y N 5.261 125.480 120.300 -0.135 0.000 2.562 326 Y HA 0.907 5.451 4.550 -0.011 0.000 0.343 326 Y C 0.033 175.689 175.900 -0.407 0.000 1.025 326 Y CA -1.110 56.830 58.100 -0.267 0.000 1.082 326 Y CB 2.013 40.198 38.460 -0.458 0.000 1.264 326 Y HN 0.671 nan 8.280 nan 0.000 0.478 327 L N -0.749 120.446 121.223 -0.047 0.000 2.947 327 L HA 0.624 4.957 4.340 -0.011 0.000 0.267 327 L C -2.190 174.859 176.870 0.299 0.000 1.004 327 L CA -1.053 53.894 54.840 0.179 0.000 0.937 327 L CB 2.255 44.452 42.059 0.229 0.000 1.496 327 L HN 0.614 nan 8.230 nan 0.000 0.409 328 N N -0.416 118.493 118.700 0.348 0.000 2.335 328 N HA 0.831 5.565 4.740 -0.011 0.000 0.304 328 N C -1.065 174.518 175.510 0.121 0.000 1.135 328 N CA -0.415 52.799 53.050 0.272 0.000 0.817 328 N CB 2.328 41.012 38.487 0.328 0.000 1.294 328 N HN 0.902 nan 8.380 nan 0.000 0.497 329 T N -2.305 112.293 114.554 0.073 0.000 2.888 329 T HA 0.679 5.022 4.350 -0.011 0.000 0.288 329 T C 0.458 175.230 174.700 0.120 0.000 1.063 329 T CA -0.948 61.160 62.100 0.013 0.000 1.010 329 T CB 1.109 69.891 68.868 -0.143 0.000 1.214 329 T HN 0.390 nan 8.240 nan 0.000 0.533 330 G N -0.192 108.709 108.800 0.168 0.000 2.616 330 G HA2 0.399 4.353 3.960 -0.011 0.000 0.268 330 G HA3 0.399 4.353 3.960 -0.011 0.000 0.268 330 G C 0.364 175.476 174.900 0.352 0.000 1.213 330 G CA -0.137 45.090 45.100 0.212 0.000 0.926 330 G HN 0.887 nan 8.290 nan 0.000 0.523 331 D N -2.444 118.119 120.400 0.271 0.000 2.349 331 D HA 0.107 4.741 4.640 -0.011 0.000 0.214 331 D C 0.861 177.356 176.300 0.326 0.000 1.063 331 D CA 0.543 54.721 54.000 0.296 0.000 0.847 331 D CB 0.162 41.064 40.800 0.170 0.000 0.933 331 D HN 0.440 nan 8.370 nan 0.000 0.513 332 S N -2.821 112.984 115.700 0.176 0.000 2.683 332 S HA 0.571 5.034 4.470 -0.011 0.000 0.269 332 S C 0.716 174.992 174.600 -0.541 0.000 1.165 332 S CA -0.423 57.707 58.200 -0.116 0.000 0.840 332 S CB 1.278 64.464 63.200 -0.024 0.000 1.169 332 S HN 0.667 nan 8.310 nan 0.000 0.490 333 G N 2.130 110.625 108.800 -0.507 0.000 2.591 333 G HA2 -0.349 3.604 3.960 -0.011 0.000 0.298 333 G HA3 -0.349 3.604 3.960 -0.011 0.000 0.298 333 G C 0.405 174.896 174.900 -0.681 0.000 1.195 333 G CA 0.795 45.639 45.100 -0.426 0.000 0.989 333 G HN 0.920 nan 8.290 nan 0.000 0.551 334 N N 0.712 119.202 118.700 -0.351 0.000 2.457 334 N HA 0.147 4.881 4.740 -0.011 0.000 0.180 334 N C 1.267 176.797 175.510 0.033 0.000 1.050 334 N CA 1.367 54.338 53.050 -0.131 0.000 0.906 334 N CB -0.331 38.164 38.487 0.013 0.000 0.968 334 N HN 0.678 nan 8.380 nan 0.000 0.445 335 F N -0.957 119.066 119.950 0.122 0.000 2.825 335 F HA -0.281 4.240 4.527 -0.011 0.000 0.358 335 F C 0.604 176.273 175.800 -0.219 0.000 0.639 335 F CA 0.717 58.774 58.000 0.096 0.000 1.153 335 F CB -2.939 36.265 39.000 0.340 0.000 1.610 335 F HN -0.081 nan 8.300 nan 0.000 0.305 336 T N 0.177 114.550 114.554 -0.303 0.000 2.926 336 T HA 0.644 4.988 4.350 -0.011 0.000 0.307 336 T C 0.242 174.574 174.700 -0.614 0.000 1.059 336 T CA -0.575 61.024 62.100 -0.836 0.000 1.122 336 T CB 2.051 70.425 68.868 -0.824 0.000 0.972 336 T HN 0.256 nan 8.240 nan 0.000 0.545 337 R N 0.913 120.889 120.500 -0.874 0.000 2.707 337 R HA 0.371 4.705 4.340 -0.011 0.000 0.272 337 R C -1.542 174.403 176.300 -0.591 0.000 1.011 337 R CA -0.698 55.162 56.100 -0.400 0.000 0.893 337 R CB 1.804 32.030 30.300 -0.123 0.000 1.233 337 R HN 0.811 nan 8.270 nan 0.000 0.464 338 W N 2.302 123.624 121.300 0.037 0.000 2.647 338 W HA 0.426 5.080 4.660 -0.010 0.000 0.328 338 W C 0.263 176.783 176.519 0.002 0.000 1.018 338 W CA -0.654 56.696 57.345 0.009 0.000 1.245 338 W CB 1.786 31.269 29.460 0.038 0.000 1.356 338 W HN 0.257 nan 8.180 nan 0.000 0.443 339 R N 2.562 123.155 120.500 0.154 0.000 2.390 339 R HA 0.403 4.736 4.340 -0.011 0.000 0.291 339 R C -1.485 174.803 176.300 -0.020 0.000 1.070 339 R CA 0.080 56.250 56.100 0.117 0.000 1.014 339 R CB 0.739 31.150 30.300 0.186 0.000 1.007 339 R HN 0.394 nan 8.270 nan 0.000 0.466 340 Y N 2.013 122.281 120.300 -0.054 0.000 2.457 340 Y HA 0.245 4.789 4.550 -0.011 0.000 0.343 340 Y C -0.369 175.286 175.900 -0.409 0.000 0.994 340 Y CA -0.848 57.215 58.100 -0.062 0.000 1.031 340 Y CB 1.880 40.322 38.460 -0.030 0.000 1.246 340 Y HN 0.400 nan 8.280 nan 0.000 0.449 341 K N 3.017 123.229 120.400 -0.313 0.000 2.253 341 K HA 0.631 4.945 4.320 -0.011 0.000 0.277 341 K C -1.614 174.963 176.600 -0.039 0.000 1.053 341 K CA -0.361 55.707 56.287 -0.366 0.000 0.892 341 K CB 0.625 32.912 32.500 -0.355 0.000 1.102 341 K HN 0.534 nan 8.250 nan 0.000 0.469 342 V N 3.458 123.346 119.914 -0.043 0.000 2.398 342 V HA 0.288 4.401 4.120 -0.011 0.000 0.286 342 V C -0.573 175.549 176.094 0.046 0.000 1.026 342 V CA -0.687 61.633 62.300 0.033 0.000 0.868 342 V CB 1.646 33.484 31.823 0.025 0.000 0.982 342 V HN 0.789 nan 8.190 nan 0.000 0.443 343 S N 3.680 119.423 115.700 0.072 0.000 2.473 343 S HA 0.743 5.206 4.470 -0.011 0.000 0.307 343 S C -0.559 174.082 174.600 0.069 0.000 1.094 343 S CA -0.570 57.664 58.200 0.057 0.000 1.070 343 S CB 1.857 65.082 63.200 0.041 0.000 1.019 343 S HN 0.454 nan 8.310 nan 0.000 0.480 344 V N 2.850 122.803 119.914 0.064 0.000 2.531 344 V HA 0.502 4.616 4.120 -0.011 0.000 0.301 344 V C -0.224 175.857 176.094 -0.021 0.000 1.034 344 V CA -0.646 61.688 62.300 0.058 0.000 0.865 344 V CB 2.063 33.984 31.823 0.164 0.000 0.995 344 V HN 0.865 nan 8.190 nan 0.000 0.424 345 T N 6.287 120.799 114.554 -0.070 0.000 2.756 345 T HA 0.588 4.931 4.350 -0.011 0.000 0.290 345 T C -0.054 174.556 174.700 -0.149 0.000 0.985 345 T CA -0.255 61.776 62.100 -0.115 0.000 0.955 345 T CB 0.654 69.463 68.868 -0.098 0.000 0.930 345 T HN 0.347 nan 8.240 nan 0.000 0.451 346 L N 2.979 124.118 121.223 -0.140 0.000 2.453 346 L HA 0.563 4.896 4.340 -0.011 0.000 0.261 346 L C 0.723 177.495 176.870 -0.164 0.000 1.179 346 L CA -0.398 54.341 54.840 -0.168 0.000 0.813 346 L CB 0.775 42.788 42.059 -0.077 0.000 1.110 346 L HN 0.704 nan 8.230 nan 0.000 0.466 347 S N -0.099 115.488 115.700 -0.187 0.000 2.548 347 S HA 0.621 5.085 4.470 -0.011 0.000 0.276 347 S C -0.032 174.491 174.600 -0.128 0.000 1.129 347 S CA -0.244 57.873 58.200 -0.139 0.000 0.931 347 S CB 1.921 65.042 63.200 -0.131 0.000 1.068 347 S HN 0.662 nan 8.310 nan 0.000 0.480 348 A N 1.903 124.693 122.820 -0.049 0.000 2.147 348 A HA 0.371 4.684 4.320 -0.011 0.000 0.211 348 A C 0.570 178.133 177.584 -0.036 0.000 1.160 348 A CA 0.436 52.453 52.037 -0.034 0.000 0.781 348 A CB -0.027 18.963 19.000 -0.017 0.000 0.842 348 A HN 0.633 nan 8.150 nan 0.000 0.475 349 K N 0.325 120.695 120.400 -0.050 0.000 2.318 349 K HA 0.377 4.691 4.320 -0.011 0.000 0.249 349 K C -0.981 175.578 176.600 -0.069 0.000 0.942 349 K CA -0.614 55.646 56.287 -0.045 0.000 0.808 349 K CB 2.048 34.531 32.500 -0.028 0.000 1.189 349 K HN 0.183 nan 8.250 nan 0.000 0.428 350 K N 2.755 123.128 120.400 -0.045 0.000 2.249 350 K HA 0.388 4.701 4.320 -0.011 0.000 0.280 350 K C -0.563 176.011 176.600 -0.043 0.000 1.033 350 K CA -0.219 56.043 56.287 -0.043 0.000 0.946 350 K CB 0.497 32.987 32.500 -0.018 0.000 1.005 350 K HN 0.458 nan 8.250 nan 0.000 0.469 351 L N 0.965 122.152 121.223 -0.059 0.000 2.250 351 L HA 0.475 4.809 4.340 -0.011 0.000 0.252 351 L C -0.535 176.342 176.870 0.012 0.000 1.054 351 L CA -1.175 53.643 54.840 -0.037 0.000 0.856 351 L CB 2.251 44.213 42.059 -0.161 0.000 1.443 351 L HN 0.500 nan 8.230 nan 0.000 0.427 352 S N -0.840 114.898 115.700 0.063 0.000 2.532 352 S HA 0.897 5.361 4.470 -0.011 0.000 0.299 352 S C -0.175 174.488 174.600 0.105 0.000 1.105 352 S CA -0.108 58.120 58.200 0.046 0.000 1.018 352 S CB 1.863 65.081 63.200 0.030 0.000 1.021 352 S HN 0.976 nan 8.310 nan 0.000 0.483 353 G N 1.881 110.680 108.800 -0.001 0.000 2.367 353 G HA2 0.370 4.324 3.960 -0.011 0.000 0.272 353 G HA3 0.370 4.324 3.960 -0.011 0.000 0.272 353 G C -2.532 172.246 174.900 -0.203 0.000 1.271 353 G CA -0.619 44.510 45.100 0.047 0.000 0.893 353 G HN 0.476 nan 8.290 nan 0.000 0.485 354 Y N 0.062 120.424 120.300 0.102 0.000 2.462 354 Y HA 0.707 5.251 4.550 -0.011 0.000 0.346 354 Y C 0.556 176.509 175.900 0.088 0.000 0.976 354 Y CA -0.996 57.124 58.100 0.033 0.000 1.044 354 Y CB 1.944 40.387 38.460 -0.028 0.000 1.230 354 Y HN 0.678 nan 8.280 nan 0.000 0.455 355 I N 1.497 122.195 120.570 0.214 0.000 2.474 355 I HA 0.822 4.985 4.170 -0.011 0.000 0.294 355 I C -1.567 174.582 176.117 0.055 0.000 1.005 355 I CA -0.948 60.414 61.300 0.103 0.000 1.113 355 I CB 1.620 39.785 38.000 0.275 0.000 1.289 355 I HN 0.363 nan 8.210 nan 0.000 0.436 356 L N 6.124 127.291 121.223 -0.095 0.000 2.371 356 L HA 0.778 5.111 4.340 -0.011 0.000 0.262 356 L C -0.587 176.274 176.870 -0.015 0.000 1.006 356 L CA -0.849 53.977 54.840 -0.024 0.000 0.818 356 L CB 2.225 44.250 42.059 -0.057 0.000 1.354 356 L HN 0.438 nan 8.230 nan 0.000 0.415 357 V N 0.609 120.572 119.914 0.082 0.000 2.709 357 V HA 0.901 5.014 4.120 -0.011 0.000 0.308 357 V C -0.596 175.559 176.094 0.102 0.000 1.062 357 V CA -0.667 61.694 62.300 0.102 0.000 0.901 357 V CB 1.843 33.738 31.823 0.119 0.000 1.003 357 V HN 0.856 nan 8.190 nan 0.000 0.425 358 A N 4.960 127.830 122.820 0.083 0.000 2.355 358 A HA 0.936 5.250 4.320 -0.011 0.000 0.317 358 A C -1.023 176.579 177.584 0.030 0.000 1.094 358 A CA -0.586 51.497 52.037 0.078 0.000 0.764 358 A CB 1.104 20.187 19.000 0.138 0.000 1.230 358 A HN 0.790 nan 8.150 nan 0.000 0.448 359 L N 1.578 122.720 121.223 -0.135 0.000 2.309 359 L HA 0.535 4.869 4.340 -0.011 0.000 0.282 359 L C -1.341 175.372 176.870 -0.261 0.000 1.036 359 L CA -0.579 54.129 54.840 -0.221 0.000 0.806 359 L CB 1.064 42.872 42.059 -0.418 0.000 1.220 359 L HN 0.674 nan 8.230 nan 0.000 0.429 360 Y N 0.981 121.106 120.300 -0.292 0.000 2.338 360 Y HA 0.714 5.257 4.550 -0.010 0.000 0.333 360 Y C 0.517 176.303 175.900 -0.189 0.000 0.968 360 Y CA -0.669 57.306 58.100 -0.208 0.000 1.123 360 Y CB 2.249 40.602 38.460 -0.178 0.000 1.165 360 Y HN 0.624 nan 8.280 nan 0.000 0.452 361 G N 1.129 109.895 108.800 -0.058 0.000 2.949 361 G HA2 0.229 4.182 3.960 -0.011 0.000 0.285 361 G HA3 0.229 4.182 3.960 -0.011 0.000 0.285 361 G C -0.018 174.868 174.900 -0.023 0.000 1.395 361 G CA -1.057 44.012 45.100 -0.052 0.000 0.901 361 G HN 0.537 nan 8.290 nan 0.000 0.519 362 N N -0.546 118.149 118.700 -0.009 0.000 2.453 362 N HA -0.090 4.643 4.740 -0.011 0.000 0.183 362 N C 1.081 176.575 175.510 -0.026 0.000 1.041 362 N CA 1.055 54.106 53.050 0.001 0.000 0.900 362 N CB -0.085 38.415 38.487 0.021 0.000 0.961 362 N HN 0.415 nan 8.380 nan 0.000 0.443 363 N N -0.633 118.030 118.700 -0.061 0.000 2.353 363 N HA 0.250 4.983 4.740 -0.011 0.000 0.185 363 N C 0.160 175.605 175.510 -0.107 0.000 1.098 363 N CA 0.565 53.562 53.050 -0.088 0.000 0.872 363 N CB 0.523 38.933 38.487 -0.129 0.000 0.970 363 N HN 0.469 nan 8.380 nan 0.000 0.467 364 G N -0.266 108.469 108.800 -0.108 0.000 2.334 364 G HA2 -0.086 3.867 3.960 -0.011 0.000 0.315 364 G HA3 -0.086 3.867 3.960 -0.011 0.000 0.315 364 G C -1.889 172.884 174.900 -0.212 0.000 1.284 364 G CA -0.584 44.437 45.100 -0.132 0.000 0.985 364 G HN 0.329 nan 8.290 nan 0.000 0.504 365 N N -1.042 117.480 118.700 -0.296 0.000 2.328 365 N HA 0.727 5.460 4.740 -0.011 0.000 0.299 365 N C 0.126 175.400 175.510 -0.393 0.000 1.179 365 N CA 0.174 52.909 53.050 -0.526 0.000 0.793 365 N CB 2.190 40.003 38.487 -1.123 0.000 1.366 365 N HN 1.243 nan 8.380 nan 0.000 0.493 366 S N -0.005 115.460 115.700 -0.392 0.000 2.738 366 S HA 0.447 4.910 4.470 -0.011 0.000 0.284 366 S C 0.121 174.656 174.600 -0.109 0.000 1.146 366 S CA -0.647 57.457 58.200 -0.160 0.000 0.997 366 S CB 1.349 64.494 63.200 -0.092 0.000 1.081 366 S HN 0.608 nan 8.310 nan 0.000 0.553 367 K N 0.205 120.638 120.400 0.054 0.000 2.179 367 K HA 0.292 4.606 4.320 -0.011 0.000 0.238 367 K C -0.170 176.435 176.600 0.009 0.000 1.033 367 K CA -0.618 55.643 56.287 -0.044 0.000 0.926 367 K CB 0.219 32.630 32.500 -0.150 0.000 1.151 367 K HN 0.607 nan 8.250 nan 0.000 0.492 368 Q N 0.692 120.429 119.800 -0.104 0.000 2.261 368 Q HA 0.211 4.544 4.340 -0.011 0.000 0.252 368 Q C -1.274 174.613 176.000 -0.189 0.000 0.915 368 Q CA -0.101 55.676 55.803 -0.043 0.000 0.915 368 Q CB 0.602 29.297 28.738 -0.072 0.000 1.204 368 Q HN 0.333 nan 8.270 nan 0.000 0.421 369 Y N 0.452 120.728 120.300 -0.039 0.000 2.364 369 Y HA 0.159 4.702 4.550 -0.011 0.000 0.340 369 Y C 0.101 175.997 175.900 -0.006 0.000 0.975 369 Y CA -1.014 57.072 58.100 -0.023 0.000 1.089 369 Y CB 1.518 39.968 38.460 -0.017 0.000 1.192 369 Y HN 0.575 nan 8.280 nan 0.000 0.454 370 E N 3.619 123.875 120.200 0.093 0.000 2.324 370 E HA 0.086 4.430 4.350 -0.011 0.000 0.271 370 E C 0.001 176.677 176.600 0.127 0.000 1.028 370 E CA 0.038 56.494 56.400 0.092 0.000 0.890 370 E CB 0.518 30.259 29.700 0.068 0.000 1.004 370 E HN 0.651 nan 8.360 nan 0.000 0.431 371 I N 4.784 125.442 120.570 0.147 0.000 3.339 371 I HA 0.166 4.330 4.170 -0.011 0.000 0.285 371 I C 0.387 176.637 176.117 0.221 0.000 1.201 371 I CA 0.524 61.924 61.300 0.167 0.000 1.434 371 I CB -0.374 37.741 38.000 0.192 0.000 1.152 371 I HN 0.466 nan 8.210 nan 0.000 0.443 372 F N 1.884 121.827 119.950 -0.012 0.000 2.703 372 F HA 0.455 4.975 4.527 -0.011 0.000 0.308 372 F C -1.538 174.186 175.800 -0.126 0.000 1.126 372 F CA -1.099 56.828 58.000 -0.122 0.000 0.959 372 F CB 1.259 40.044 39.000 -0.359 0.000 1.297 372 F HN -0.046 nan 8.300 nan 0.000 0.441 373 K N 3.614 123.310 120.400 -1.172 0.000 2.501 373 K HA 0.912 5.225 4.320 -0.011 0.000 0.252 373 K C -0.643 175.177 176.600 -1.299 0.000 0.934 373 K CA -0.402 55.291 56.287 -0.990 0.000 0.797 373 K CB 2.201 34.262 32.500 -0.731 0.000 1.270 373 K HN 1.381 nan 8.250 nan 0.000 0.431 374 G N 1.039 109.367 108.800 -0.788 0.000 2.292 374 G HA2 0.026 3.979 3.960 -0.011 0.000 0.194 374 G HA3 0.026 3.979 3.960 -0.011 0.000 0.194 374 G C -1.306 173.542 174.900 -0.087 0.000 1.329 374 G CA -0.401 44.441 45.100 -0.431 0.000 1.100 374 G HN 0.990 nan 8.290 nan 0.000 0.470 375 S N 0.290 116.047 115.700 0.094 0.000 2.505 375 S HA 0.606 5.069 4.470 -0.011 0.000 0.276 375 S C 0.087 174.815 174.600 0.214 0.000 1.274 375 S CA -0.379 57.893 58.200 0.119 0.000 1.053 375 S CB 0.863 64.120 63.200 0.094 0.000 0.919 375 S HN 0.798 nan 8.310 nan 0.000 0.490 376 L N 3.482 124.775 121.223 0.116 0.000 2.297 376 L HA 0.417 4.750 4.340 -0.011 0.000 0.277 376 L C 0.139 177.022 176.870 0.022 0.000 1.040 376 L CA -0.402 54.496 54.840 0.096 0.000 0.867 376 L CB 0.443 42.518 42.059 0.026 0.000 1.244 376 L HN 0.617 nan 8.230 nan 0.000 0.433 377 K N 4.021 124.446 120.400 0.040 0.000 2.213 377 K HA 0.438 4.752 4.320 -0.011 0.000 0.270 377 K C -2.469 174.104 176.600 -0.045 0.000 1.002 377 K CA -1.895 54.385 56.287 -0.012 0.000 0.868 377 K CB 1.431 33.924 32.500 -0.011 0.000 1.093 377 K HN 0.135 nan 8.250 nan 0.000 0.454 378 P HA -0.075 nan 4.420 nan 0.000 0.266 378 P C -0.460 176.790 177.300 -0.083 0.000 1.195 378 P CA 0.542 63.592 63.100 -0.083 0.000 0.768 378 P CB 0.424 32.076 31.700 -0.079 0.000 0.838 379 E N -1.475 118.666 120.200 -0.098 0.000 4.155 379 E HA -0.227 4.117 4.350 -0.011 0.000 0.367 379 E C 0.153 176.672 176.600 -0.135 0.000 0.631 379 E CA 0.714 57.053 56.400 -0.102 0.000 1.351 379 E CB -1.781 27.871 29.700 -0.080 0.000 1.759 379 E HN 0.591 nan 8.360 nan 0.000 0.401 380 A N 1.436 124.158 122.820 -0.163 0.000 2.340 380 A HA 0.577 4.891 4.320 -0.011 0.000 0.268 380 A C 0.132 177.469 177.584 -0.412 0.000 1.100 380 A CA -0.108 51.762 52.037 -0.280 0.000 0.803 380 A CB 0.756 19.595 19.000 -0.268 0.000 1.043 380 A HN 0.198 nan 8.150 nan 0.000 0.488 381 R N 0.950 121.133 120.500 -0.529 0.000 2.562 381 R HA 0.514 4.847 4.340 -0.011 0.000 0.298 381 R C -1.324 174.531 176.300 -0.740 0.000 0.961 381 R CA -0.523 55.298 56.100 -0.465 0.000 0.881 381 R CB 0.813 30.967 30.300 -0.244 0.000 1.159 381 R HN 0.944 nan 8.270 nan 0.000 0.450 382 H N 2.175 121.154 119.070 -0.152 0.000 2.717 382 H HA 0.451 5.000 4.556 -0.011 0.000 0.366 382 H C -1.022 174.274 175.328 -0.054 0.000 1.132 382 H CA -0.660 55.290 56.048 -0.164 0.000 1.180 382 H CB 2.232 31.853 29.762 -0.234 0.000 1.678 382 H HN 0.229 nan 8.280 nan 0.000 0.537 383 V N 2.450 122.412 119.914 0.080 0.000 2.709 383 V HA 0.527 4.640 4.120 -0.011 0.000 0.308 383 V C -0.104 176.008 176.094 0.029 0.000 1.062 383 V CA -0.826 61.497 62.300 0.038 0.000 0.901 383 V CB 2.820 34.640 31.823 -0.004 0.000 1.003 383 V HN 0.665 nan 8.190 nan 0.000 0.425 384 R N 1.587 122.082 120.500 -0.008 0.000 2.566 384 R HA 0.474 4.808 4.340 -0.011 0.000 0.271 384 R C -1.984 174.228 176.300 -0.147 0.000 1.071 384 R CA -0.628 55.440 56.100 -0.054 0.000 0.915 384 R CB 2.108 32.414 30.300 0.011 0.000 1.228 384 R HN 0.758 nan 8.270 nan 0.000 0.449 385 D N 5.110 125.357 120.400 -0.256 0.000 2.274 385 D HA 0.305 4.938 4.640 -0.011 0.000 0.239 385 D C 0.071 176.204 176.300 -0.279 0.000 1.104 385 D CA -0.097 53.656 54.000 -0.411 0.000 0.840 385 D CB 1.176 41.583 40.800 -0.655 0.000 1.100 385 D HN 0.434 nan 8.370 nan 0.000 0.477 386 I N -1.737 118.704 120.570 -0.214 0.000 2.493 386 I HA 0.475 4.639 4.170 -0.011 0.000 0.298 386 I C -0.636 175.422 176.117 -0.100 0.000 0.998 386 I CA -0.899 60.316 61.300 -0.142 0.000 1.137 386 I CB 2.110 39.971 38.000 -0.233 0.000 1.310 386 I HN -0.104 nan 8.210 nan 0.000 0.445 387 D N 6.316 126.709 120.400 -0.011 0.000 2.428 387 D HA 0.301 4.934 4.640 -0.011 0.000 0.221 387 D C -0.012 176.345 176.300 0.096 0.000 1.123 387 D CA -0.083 53.965 54.000 0.080 0.000 0.869 387 D CB 1.959 42.837 40.800 0.129 0.000 1.032 387 D HN 0.287 nan 8.370 nan 0.000 0.506 388 V N 2.172 122.142 119.914 0.092 0.000 2.732 388 V HA 0.022 4.135 4.120 -0.011 0.000 0.297 388 V C 1.273 177.570 176.094 0.337 0.000 1.060 388 V CA -0.555 61.802 62.300 0.096 0.000 1.038 388 V CB 1.356 33.195 31.823 0.027 0.000 1.003 388 V HN 0.451 nan 8.190 nan 0.000 0.481 389 D N 2.148 122.744 120.400 0.328 0.000 2.325 389 D HA 0.175 4.809 4.640 -0.011 0.000 0.234 389 D C 0.005 176.522 176.300 0.361 0.000 1.122 389 D CA 0.248 54.448 54.000 0.334 0.000 0.850 389 D CB 0.427 41.361 40.800 0.222 0.000 0.921 389 D HN 0.463 nan 8.370 nan 0.000 0.513 390 I N -0.908 119.823 120.570 0.268 0.000 2.908 390 I HA 0.277 4.441 4.170 -0.011 0.000 0.300 390 I C -1.841 173.951 176.117 -0.542 0.000 1.385 390 I CA -0.986 60.211 61.300 -0.173 0.000 1.004 390 I CB 2.272 40.187 38.000 -0.141 0.000 1.309 390 I HN -0.262 nan 8.210 nan 0.000 0.449 391 N N 4.746 122.775 118.700 -1.118 0.000 2.485 391 N HA 0.226 4.960 4.740 -0.011 0.000 0.243 391 N C 0.560 175.799 175.510 -0.451 0.000 0.987 391 N CA -0.412 52.036 53.050 -1.004 0.000 0.940 391 N CB 1.630 39.286 38.487 -1.384 0.000 1.122 391 N HN 0.524 nan 8.380 nan 0.000 0.509 392 V N 1.796 121.555 119.914 -0.258 0.000 3.141 392 V HA 0.276 4.389 4.120 -0.011 0.000 0.265 392 V C 1.364 177.367 176.094 -0.151 0.000 1.126 392 V CA 0.911 63.078 62.300 -0.220 0.000 1.141 392 V CB -1.456 30.203 31.823 -0.273 0.000 0.743 392 V HN 0.760 nan 8.190 nan 0.000 0.492 393 G N 0.736 109.470 108.800 -0.111 0.000 2.509 393 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.259 393 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.259 393 G C -0.062 174.827 174.900 -0.019 0.000 1.169 393 G CA 0.393 45.465 45.100 -0.047 0.000 0.953 393 G HN 0.908 nan 8.290 nan 0.000 0.563 394 E N 0.789 121.002 120.200 0.022 0.000 2.265 394 E HA 0.307 4.650 4.350 -0.011 0.000 0.272 394 E C 0.438 177.010 176.600 -0.046 0.000 1.067 394 E CA -0.388 56.053 56.400 0.068 0.000 0.900 394 E CB -0.101 29.685 29.700 0.142 0.000 1.017 394 E HN 0.378 nan 8.360 nan 0.000 0.431 395 I N 5.500 125.893 120.570 -0.295 0.000 2.436 395 I HA -0.063 4.100 4.170 -0.011 0.000 0.289 395 I C 1.217 177.418 176.117 0.140 0.000 1.083 395 I CA 0.286 61.452 61.300 -0.223 0.000 1.372 395 I CB 0.731 38.462 38.000 -0.449 0.000 1.408 395 I HN 0.635 nan 8.210 nan 0.000 0.516 396 Q N 5.977 125.856 119.800 0.132 0.000 2.391 396 Q HA 0.112 4.446 4.340 -0.011 0.000 0.211 396 Q C -0.053 176.127 176.000 0.300 0.000 0.908 396 Q CA 0.480 56.434 55.803 0.253 0.000 0.920 396 Q CB 0.467 29.301 28.738 0.160 0.000 1.056 396 Q HN 0.677 nan 8.270 nan 0.000 0.523 397 K N -1.216 119.135 120.400 -0.083 0.000 2.642 397 K HA 0.537 4.850 4.320 -0.011 0.000 0.290 397 K C -1.201 174.944 176.600 -0.757 0.000 1.006 397 K CA -0.895 55.109 56.287 -0.471 0.000 0.869 397 K CB 1.479 33.774 32.500 -0.343 0.000 1.499 397 K HN -0.089 nan 8.250 nan 0.000 0.403 398 V N -2.194 117.214 119.914 -0.844 0.000 3.102 398 V HA 0.711 4.825 4.120 -0.011 0.000 0.312 398 V C -1.366 174.538 176.094 -0.318 0.000 1.135 398 V CA -0.969 61.030 62.300 -0.502 0.000 1.022 398 V CB 1.953 33.458 31.823 -0.530 0.000 1.056 398 V HN 0.846 nan 8.190 nan 0.000 0.436 399 K N 1.867 122.200 120.400 -0.113 0.000 2.378 399 K HA 0.623 4.937 4.320 -0.011 0.000 0.252 399 K C -1.723 174.938 176.600 0.102 0.000 0.931 399 K CA -0.335 55.923 56.287 -0.047 0.000 0.794 399 K CB 2.760 35.224 32.500 -0.060 0.000 1.181 399 K HN 0.737 nan 8.250 nan 0.000 0.425 400 F N 4.042 123.984 119.950 -0.014 0.000 2.458 400 F HA 0.592 5.112 4.527 -0.011 0.000 0.330 400 F C -1.281 174.572 175.800 0.088 0.000 1.082 400 F CA -0.966 57.063 58.000 0.050 0.000 0.995 400 F CB 1.007 40.043 39.000 0.059 0.000 1.170 400 F HN 0.252 nan 8.300 nan 0.000 0.478 401 L N 7.199 128.016 121.223 -0.677 0.000 2.472 401 L HA 0.477 4.811 4.340 -0.011 0.000 0.260 401 L C -2.068 174.481 176.870 -0.535 0.000 0.963 401 L CA -0.389 54.194 54.840 -0.430 0.000 0.829 401 L CB 2.174 44.106 42.059 -0.211 0.000 1.348 401 L HN 0.962 nan 8.230 nan 0.000 0.408 402 W N 4.241 125.290 121.300 -0.418 0.000 3.031 402 W HA 0.665 5.319 4.660 -0.011 0.000 0.337 402 W C -1.628 174.844 176.519 -0.079 0.000 1.187 402 W CA -0.801 56.399 57.345 -0.242 0.000 1.166 402 W CB 1.495 30.878 29.460 -0.128 0.000 1.437 402 W HN 0.763 nan 8.180 nan 0.000 0.551 403 N N -0.184 118.526 118.700 0.017 0.000 3.106 403 N HA 0.551 5.285 4.740 -0.011 0.000 0.253 403 N C -1.280 174.343 175.510 0.188 0.000 1.506 403 N CA -0.365 52.580 53.050 -0.176 0.000 0.876 403 N CB 0.240 38.597 38.487 -0.217 0.000 1.452 403 N HN 0.804 nan 8.380 nan 0.000 0.542 413 P HA 0.474 nan 4.420 nan 0.000 0.272 413 P C -0.291 177.230 177.300 0.368 0.000 1.230 413 P CA 0.448 63.691 63.100 0.238 0.000 0.788 413 P CB 1.521 33.382 31.700 0.269 0.000 0.949 414 T N -0.947 113.748 114.554 0.236 0.000 2.906 414 T HA 0.699 5.043 4.350 -0.011 0.000 0.295 414 T C -0.866 173.841 174.700 0.011 0.000 1.061 414 T CA -0.766 61.496 62.100 0.270 0.000 1.000 414 T CB 1.597 70.573 68.868 0.180 0.000 1.103 414 T HN 0.406 nan 8.240 nan 0.000 0.486 415 L N 0.458 121.666 121.223 -0.025 0.000 2.540 415 L HA 0.906 5.239 4.340 -0.011 0.000 0.256 415 L C -0.306 176.567 176.870 0.005 0.000 1.001 415 L CA 0.077 54.741 54.840 -0.292 0.000 0.843 415 L CB 1.969 43.410 42.059 -1.031 0.000 1.436 415 L HN 1.266 nan 8.230 nan 0.000 0.410 416 G N 0.863 109.591 108.800 -0.120 0.000 2.721 416 G HA2 0.802 4.756 3.960 -0.011 0.000 0.296 416 G HA3 0.802 4.756 3.960 -0.011 0.000 0.296 416 G C -2.099 172.354 174.900 -0.745 0.000 1.383 416 G CA -0.220 44.718 45.100 -0.270 0.000 0.788 416 G HN 0.904 nan 8.290 nan 0.000 0.500 417 A N -0.389 121.905 122.820 -0.876 0.000 2.330 417 A HA 0.655 4.969 4.320 -0.011 0.000 0.313 417 A C 0.950 178.349 177.584 -0.308 0.000 1.124 417 A CA 0.368 51.991 52.037 -0.690 0.000 0.774 417 A CB 1.525 20.041 19.000 -0.807 0.000 1.198 417 A HN 1.587 nan 8.150 nan 0.000 0.465 418 S N 1.549 117.131 115.700 -0.197 0.000 2.425 418 S HA 0.099 4.563 4.470 -0.011 0.000 0.225 418 S C 0.637 175.202 174.600 -0.057 0.000 1.024 418 S CA 0.777 58.915 58.200 -0.103 0.000 0.951 418 S CB -0.024 63.126 63.200 -0.084 0.000 0.796 418 S HN 0.836 nan 8.310 nan 0.000 0.498 419 Q N -0.443 119.321 119.800 -0.060 0.000 2.353 419 Q HA 0.651 4.984 4.340 -0.011 0.000 0.275 419 Q C -2.232 173.779 176.000 0.019 0.000 1.029 419 Q CA -0.637 55.165 55.803 -0.002 0.000 0.848 419 Q CB 1.758 30.492 28.738 -0.006 0.000 1.390 419 Q HN 0.421 nan 8.270 nan 0.000 0.401 420 I N 2.165 122.796 120.570 0.102 0.000 2.533 420 I HA 0.385 4.548 4.170 -0.011 0.000 0.290 420 I C -0.792 175.462 176.117 0.228 0.000 1.056 420 I CA -0.589 60.797 61.300 0.144 0.000 1.057 420 I CB 2.608 40.701 38.000 0.155 0.000 1.240 420 I HN 0.534 nan 8.210 nan 0.000 0.423 421 T N 5.311 119.972 114.554 0.177 0.000 2.823 421 T HA 0.602 4.945 4.350 -0.011 0.000 0.279 421 T C -0.519 174.322 174.700 0.234 0.000 0.998 421 T CA -0.492 61.726 62.100 0.197 0.000 0.994 421 T CB 1.985 70.926 68.868 0.121 0.000 0.960 421 T HN 0.193 nan 8.240 nan 0.000 0.448 422 V N 3.497 123.607 119.914 0.327 0.000 2.525 422 V HA 0.470 4.584 4.120 -0.011 0.000 0.299 422 V C -0.346 176.010 176.094 0.437 0.000 1.034 422 V CA -0.855 61.636 62.300 0.318 0.000 0.863 422 V CB 1.707 33.684 31.823 0.256 0.000 0.999 422 V HN 0.832 nan 8.190 nan 0.000 0.423 423 Q N 2.912 122.963 119.800 0.418 0.000 2.316 423 Q HA 0.594 4.928 4.340 -0.011 0.000 0.264 423 Q C -0.159 176.188 176.000 0.579 0.000 0.987 423 Q CA -0.472 55.617 55.803 0.476 0.000 0.852 423 Q CB 1.870 30.865 28.738 0.428 0.000 1.287 423 Q HN 0.897 nan 8.270 nan 0.000 0.448 424 S N 2.073 118.072 115.700 0.500 0.000 2.562 424 S HA 0.370 4.833 4.470 -0.011 0.000 0.275 424 S C 1.002 175.721 174.600 0.198 0.000 1.281 424 S CA -0.301 58.091 58.200 0.320 0.000 1.045 424 S CB 1.540 64.932 63.200 0.320 0.000 0.962 424 S HN 0.832 nan 8.310 nan 0.000 0.503 425 G N 0.940 109.826 108.800 0.144 0.000 2.402 425 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.216 425 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.216 425 G C 1.175 176.041 174.900 -0.056 0.000 1.162 425 G CA 0.576 45.608 45.100 -0.113 0.000 0.777 425 G HN 0.772 nan 8.290 nan 0.000 0.539 426 V N 0.881 120.808 119.914 0.022 0.000 3.061 426 V HA 0.071 4.185 4.120 -0.011 0.000 0.269 426 V C 1.851 177.950 176.094 0.007 0.000 1.154 426 V CA 2.080 64.387 62.300 0.011 0.000 1.168 426 V CB -0.225 31.631 31.823 0.055 0.000 0.758 426 V HN 0.456 nan 8.190 nan 0.000 0.530 427 G N -0.657 108.148 108.800 0.008 0.000 4.517 427 G HA2 0.141 4.095 3.960 -0.011 0.000 0.258 427 G HA3 0.141 4.095 3.960 -0.011 0.000 0.258 427 G C 0.023 174.962 174.900 0.064 0.000 1.038 427 G CA -0.036 45.078 45.100 0.023 0.000 0.810 427 G HN 0.408 nan 8.290 nan 0.000 0.383 428 K N 2.020 122.464 120.400 0.074 0.000 2.436 428 K HA 0.213 4.527 4.320 -0.011 0.000 0.282 428 K C -0.038 176.588 176.600 0.042 0.000 1.044 428 K CA 0.283 56.569 56.287 -0.000 0.000 1.028 428 K CB 0.125 32.609 32.500 -0.027 0.000 0.919 428 K HN 0.240 nan 8.250 nan 0.000 0.474 429 E N 3.917 124.087 120.200 -0.051 0.000 2.156 429 E HA 0.163 4.506 4.350 -0.011 0.000 0.279 429 E C -1.063 175.479 176.600 -0.096 0.000 0.965 429 E CA -0.727 55.698 56.400 0.042 0.000 0.789 429 E CB 0.822 30.548 29.700 0.043 0.000 1.098 429 E HN 0.450 nan 8.360 nan 0.000 0.397 430 Y N 1.726 122.069 120.300 0.073 0.000 2.352 430 Y HA 0.303 4.846 4.550 -0.011 0.000 0.339 430 Y C -0.133 175.655 175.900 -0.186 0.000 0.992 430 Y CA -0.842 57.228 58.100 -0.049 0.000 1.100 430 Y CB 1.317 39.869 38.460 0.154 0.000 1.192 430 Y HN 0.427 nan 8.280 nan 0.000 0.458 431 N N 2.663 121.154 118.700 -0.350 0.000 2.361 431 N HA 0.671 5.405 4.740 -0.011 0.000 0.302 431 N C -1.721 173.338 175.510 -0.751 0.000 1.074 431 N CA -0.594 52.262 53.050 -0.323 0.000 0.850 431 N CB 1.575 39.970 38.487 -0.152 0.000 1.228 431 N HN 0.293 nan 8.380 nan 0.000 0.491 432 F N 0.143 120.129 119.950 0.061 0.000 2.576 432 F HA 0.655 5.176 4.527 -0.011 0.000 0.313 432 F C -0.382 175.430 175.800 0.020 0.000 1.078 432 F CA -0.809 57.215 58.000 0.041 0.000 0.921 432 F CB 1.447 40.453 39.000 0.010 0.000 1.232 432 F HN 0.287 nan 8.300 nan 0.000 0.459 433 c N 0.698 119.406 118.600 0.179 0.000 2.994 433 c HA 0.884 5.448 4.570 -0.011 0.000 0.304 433 c C -0.487 173.667 174.090 0.107 0.000 1.273 433 c CA -0.850 55.539 56.329 0.100 0.000 1.537 433 c CB 1.895 44.441 42.510 0.059 0.000 2.001 433 c HN 0.845 nan 8.230 nan 0.000 0.471 434 S N -0.266 115.468 115.700 0.056 0.000 2.543 434 S HA 0.490 4.954 4.470 -0.011 0.000 0.274 434 S C -0.195 174.417 174.600 0.019 0.000 1.149 434 S CA -0.268 57.966 58.200 0.057 0.000 0.866 434 S CB 1.600 64.826 63.200 0.043 0.000 1.111 434 S HN 0.723 nan 8.310 nan 0.000 0.457 435 S N 1.712 117.428 115.700 0.027 0.000 2.578 435 S HA 0.288 4.752 4.470 -0.011 0.000 0.231 435 S C -0.169 174.437 174.600 0.010 0.000 0.994 435 S CA -0.350 57.856 58.200 0.009 0.000 0.956 435 S CB 0.011 63.220 63.200 0.014 0.000 0.870 435 S HN 0.646 nan 8.310 nan 0.000 0.494 436 D N 2.249 122.662 120.400 0.021 0.000 2.437 436 D HA 0.490 5.124 4.640 -0.011 0.000 0.259 436 D C 0.208 176.525 176.300 0.028 0.000 1.118 436 D CA 0.145 54.165 54.000 0.034 0.000 1.017 436 D CB 1.736 42.572 40.800 0.059 0.000 1.120 436 D HN 0.287 nan 8.370 nan 0.000 0.541 437 T N -2.671 111.919 114.554 0.059 0.000 2.900 437 T HA 0.638 4.981 4.350 -0.011 0.000 0.303 437 T C -0.357 174.438 174.700 0.158 0.000 1.142 437 T CA -0.813 61.341 62.100 0.090 0.000 1.007 437 T CB 1.332 70.233 68.868 0.054 0.000 1.156 437 T HN 0.245 nan 8.240 nan 0.000 0.490 438 V N -0.743 119.333 119.914 0.269 0.000 3.102 438 V HA 0.774 4.888 4.120 -0.011 0.000 0.312 438 V C -0.010 176.335 176.094 0.419 0.000 1.135 438 V CA -1.566 60.905 62.300 0.284 0.000 1.022 438 V CB 1.752 33.733 31.823 0.263 0.000 1.056 438 V HN 1.003 nan 8.190 nan 0.000 0.436 439 R N 1.222 121.872 120.500 0.250 0.000 2.738 439 R HA 0.257 4.591 4.340 -0.011 0.000 0.275 439 R C 0.415 176.687 176.300 -0.047 0.000 1.121 439 R CA -0.184 56.029 56.100 0.188 0.000 1.207 439 R CB 0.444 30.777 30.300 0.055 0.000 1.141 439 R HN 1.051 nan 8.270 nan 0.000 0.571 440 E N 1.067 120.995 120.200 -0.454 0.000 2.398 440 E HA -0.075 4.268 4.350 -0.011 0.000 0.263 440 E C -0.606 175.659 176.600 -0.559 0.000 1.046 440 E CA -0.310 55.415 56.400 -1.126 0.000 0.908 440 E CB 0.290 29.308 29.700 -1.136 0.000 0.963 440 E HN 0.404 nan 8.360 nan 0.000 0.431 441 D N -0.304 119.778 120.400 -0.529 0.000 2.945 441 D HA -0.140 4.494 4.640 -0.011 0.000 0.225 441 D C -0.931 175.261 176.300 -0.180 0.000 1.158 441 D CA 0.759 54.583 54.000 -0.293 0.000 0.805 441 D CB -1.298 39.357 40.800 -0.242 0.000 1.098 441 D HN 0.242 nan 8.370 nan 0.000 0.426 442 V N 0.889 120.714 119.914 -0.149 0.000 2.540 442 V HA 0.383 4.497 4.120 -0.011 0.000 0.302 442 V C 0.631 176.721 176.094 -0.007 0.000 1.035 442 V CA -0.828 61.441 62.300 -0.053 0.000 0.873 442 V CB 2.208 34.026 31.823 -0.008 0.000 0.992 442 V HN 0.020 nan 8.190 nan 0.000 0.428 443 L N 4.472 125.694 121.223 -0.002 0.000 2.319 443 L HA 0.409 4.743 4.340 -0.011 0.000 0.280 443 L C 0.347 177.249 176.870 0.053 0.000 1.099 443 L CA 0.286 55.136 54.840 0.016 0.000 0.828 443 L CB 0.720 42.772 42.059 -0.010 0.000 1.150 443 L HN 0.669 nan 8.230 nan 0.000 0.442 444 Q N 2.833 122.704 119.800 0.118 0.000 2.314 444 Q HA 0.321 4.655 4.340 -0.011 0.000 0.259 444 Q C -1.009 175.007 176.000 0.025 0.000 0.951 444 Q CA -0.527 55.352 55.803 0.127 0.000 0.909 444 Q CB 1.485 30.379 28.738 0.260 0.000 1.236 444 Q HN 0.646 nan 8.270 nan 0.000 0.444 445 S N 3.709 119.372 115.700 -0.061 0.000 2.525 445 S HA 0.494 4.958 4.470 -0.011 0.000 0.278 445 S C -0.726 173.689 174.600 -0.307 0.000 1.234 445 S CA -0.522 57.514 58.200 -0.273 0.000 1.058 445 S CB 0.643 63.623 63.200 -0.367 0.000 0.983 445 S HN 0.516 nan 8.310 nan 0.000 0.495 446 L N 3.215 124.187 121.223 -0.418 0.000 2.362 446 L HA 0.544 4.877 4.340 -0.011 0.000 0.275 446 L C -1.060 175.637 176.870 -0.288 0.000 0.998 446 L CA -0.377 54.339 54.840 -0.207 0.000 0.820 446 L CB 0.951 43.003 42.059 -0.012 0.000 1.270 446 L HN 0.598 nan 8.230 nan 0.000 0.415 447 Y N 2.241 122.666 120.300 0.208 0.000 2.534 447 Y HA 0.546 5.090 4.550 -0.011 0.000 0.329 447 Y C -2.023 174.058 175.900 0.301 0.000 1.154 447 Y CA -2.688 55.577 58.100 0.275 0.000 1.192 447 Y CB 0.645 39.181 38.460 0.126 0.000 1.275 447 Y HN 0.425 nan 8.280 nan 0.000 0.491 448 P HA -0.032 nan 4.420 nan 0.000 0.263 448 P C -0.805 176.490 177.300 -0.007 0.000 1.175 448 P CA 0.295 63.402 63.100 0.011 0.000 0.761 448 P CB 0.153 31.898 31.700 0.075 0.000 0.794 449 c N 0.000 118.528 118.600 -0.120 0.000 2.653 449 c HA 0.000 4.564 4.570 -0.011 0.000 0.325 449 c CA 0.000 56.291 56.329 -0.064 0.000 1.963 449 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 449 c HN 0.000 nan 8.230 nan 0.000 0.568