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 2a3v_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGSQFLLSVR EFMQTRYYAK KTIEAYLHWI TRYIHFHNKK HPSLMGDKEV DATA SEQUENCE EEFLTYLAVQ GKVATKTQSL ALNSLSFLYK EILKTPLSLE IRFQRSQLER DATA SEQUENCE KLPVVLTRDE IRRLLEIVDP KHQLPIKLLY GSGLRLMECM RLRVQDIDFD DATA SEQUENCE YGAIRIWQGK GGKNRTVTLA KELYPHLKEQ IALAKRYYDR DLHQKNYGGV DATA SEQUENCE WLPTALKEKY PNAPYEFRWH YLFPSFQLSL DPESDVMRRH HMNETVLQKA DATA SEQUENCE VRRSAQEAGI EKTVTCHTLR HSFATHLLEV GADIRTVQEQ LGHTDVKTTQ DATA SEQUENCE IYTHXXXRGA SGVLSPLSRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 G N 1.219 110.062 108.800 0.071 0.000 2.402 2 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 2 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 2 G C 1.268 176.243 174.900 0.125 0.000 1.162 2 G CA 1.375 46.530 45.100 0.092 0.000 0.777 2 G HN 0.716 nan 8.290 nan 0.000 0.539 3 S N -0.143 115.604 115.700 0.077 0.000 2.500 3 S HA -0.114 4.356 4.470 -0.000 0.000 0.239 3 S C 2.093 176.733 174.600 0.067 0.000 0.989 3 S CA 1.590 59.826 58.200 0.060 0.000 0.951 3 S CB -0.095 63.125 63.200 0.034 0.000 0.759 3 S HN 0.537 nan 8.310 nan 0.000 0.523 4 Q N -0.051 119.805 119.800 0.094 0.000 2.212 4 Q HA 0.108 4.448 4.340 -0.000 0.000 0.199 4 Q C 1.724 177.798 176.000 0.123 0.000 0.950 4 Q CA 0.785 56.642 55.803 0.089 0.000 0.863 4 Q CB -0.340 28.450 28.738 0.087 0.000 0.944 4 Q HN 0.583 nan 8.270 nan 0.000 0.465 5 F N 0.617 120.577 119.950 0.016 0.000 2.186 5 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 5 F C 1.363 177.156 175.800 -0.011 0.000 1.090 5 F CA 1.224 59.230 58.000 0.011 0.000 1.307 5 F CB -0.018 38.984 39.000 0.004 0.000 1.019 5 F HN 0.075 nan 8.300 nan 0.000 0.489 6 L N -0.156 121.060 121.223 -0.011 0.000 2.141 6 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 6 L C 2.471 179.273 176.870 -0.115 0.000 1.094 6 L CA 0.485 55.258 54.840 -0.111 0.000 0.763 6 L CB -0.739 41.324 42.059 0.006 0.000 0.908 6 L HN 0.277 nan 8.230 nan 0.000 0.437 7 L N 0.045 121.235 121.223 -0.056 0.000 2.156 7 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 7 L C 2.701 179.540 176.870 -0.053 0.000 1.095 7 L CA 2.095 56.913 54.840 -0.036 0.000 0.770 7 L CB -0.530 41.527 42.059 -0.004 0.000 0.914 7 L HN 0.398 nan 8.230 nan 0.000 0.439 8 S N -1.215 114.429 115.700 -0.093 0.000 2.406 8 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 8 S C 1.958 176.489 174.600 -0.116 0.000 1.020 8 S CA 1.084 59.234 58.200 -0.083 0.000 0.965 8 S CB -0.741 62.411 63.200 -0.081 0.000 0.798 8 S HN 0.229 nan 8.310 nan 0.000 0.488 9 V N 2.359 122.112 119.914 -0.269 0.000 2.358 9 V HA -0.089 4.030 4.120 -0.000 0.000 0.246 9 V C 2.929 179.029 176.094 0.009 0.000 1.047 9 V CA 2.070 64.239 62.300 -0.218 0.000 1.035 9 V CB -0.842 30.772 31.823 -0.349 0.000 0.658 9 V HN 0.545 nan 8.190 nan 0.000 0.452 10 R N -0.042 120.447 120.500 -0.018 0.000 2.096 10 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 10 R C 2.259 178.584 176.300 0.041 0.000 1.127 10 R CA 1.525 57.635 56.100 0.016 0.000 0.968 10 R CB -0.106 30.189 30.300 -0.007 0.000 0.861 10 R HN 0.496 nan 8.270 nan 0.000 0.440 11 E N 0.059 120.285 120.200 0.043 0.000 2.106 11 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 11 E C 1.694 178.354 176.600 0.100 0.000 0.984 11 E CA 0.949 57.377 56.400 0.047 0.000 0.806 11 E CB -0.391 29.333 29.700 0.040 0.000 0.750 11 E HN 0.337 nan 8.360 nan 0.000 0.458 12 F N 1.474 121.417 119.950 -0.012 0.000 2.069 12 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 12 F C 2.410 178.265 175.800 0.092 0.000 1.113 12 F CA 1.681 59.700 58.000 0.031 0.000 1.214 12 F CB -0.217 38.791 39.000 0.013 0.000 0.978 12 F HN -0.088 nan 8.300 nan 0.000 0.474 13 M N -0.126 119.667 119.600 0.321 0.000 2.117 13 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 13 M C 2.191 178.556 176.300 0.107 0.000 1.065 13 M CA 1.832 57.256 55.300 0.206 0.000 1.114 13 M CB -0.648 31.974 32.600 0.037 0.000 1.361 13 M HN 0.267 nan 8.290 nan 0.000 0.408 14 Q N -0.689 119.111 119.800 0.000 0.000 2.170 14 Q HA -0.130 4.209 4.340 -0.000 0.000 0.203 14 Q C 1.948 177.777 176.000 -0.284 0.000 0.976 14 Q CA 1.757 57.482 55.803 -0.129 0.000 0.858 14 Q CB -0.308 28.357 28.738 -0.121 0.000 0.907 14 Q HN 0.522 nan 8.270 nan 0.000 0.433 15 T N 0.749 115.192 114.554 -0.184 0.000 2.812 15 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 15 T C 1.410 176.055 174.700 -0.091 0.000 1.042 15 T CA 0.704 62.695 62.100 -0.182 0.000 1.140 15 T CB 0.028 68.827 68.868 -0.116 0.000 0.870 15 T HN 0.147 nan 8.240 nan 0.000 0.445 16 R N 0.645 121.098 120.500 -0.078 0.000 2.328 16 R HA 0.099 4.439 4.340 -0.000 0.000 0.206 16 R C -0.240 176.111 176.300 0.084 0.000 0.990 16 R CA -0.080 56.025 56.100 0.008 0.000 1.085 16 R CB -1.218 29.104 30.300 0.036 0.000 0.998 16 R HN 0.515 nan 8.270 nan 0.000 0.484 17 Y N -0.887 119.396 120.300 -0.029 0.000 3.225 17 Y HA -0.312 4.238 4.550 -0.000 0.000 0.211 17 Y C -0.061 175.793 175.900 -0.077 0.000 1.223 17 Y CA 0.160 58.235 58.100 -0.041 0.000 1.284 17 Y CB -2.716 35.703 38.460 -0.069 0.000 1.367 17 Y HN 0.128 nan 8.280 nan 0.000 0.566 18 Y N -0.234 120.049 120.300 -0.028 0.000 2.357 18 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 18 Y C 1.110 176.970 175.900 -0.066 0.000 1.260 18 Y CA -0.269 57.788 58.100 -0.073 0.000 1.425 18 Y CB 0.496 38.853 38.460 -0.171 0.000 1.326 18 Y HN 0.320 nan 8.280 nan 0.000 0.580 19 A N 2.937 125.795 122.820 0.064 0.000 2.448 19 A HA 0.074 4.394 4.320 -0.000 0.000 0.239 19 A C 1.386 178.981 177.584 0.017 0.000 1.080 19 A CA -0.483 51.575 52.037 0.036 0.000 0.779 19 A CB 0.365 19.374 19.000 0.016 0.000 1.026 19 A HN 0.814 nan 8.150 nan 0.000 0.499 20 K N 0.739 121.151 120.400 0.020 0.000 2.002 20 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 20 K C 1.771 178.363 176.600 -0.014 0.000 1.048 20 K CA 1.543 57.833 56.287 0.004 0.000 0.930 20 K CB -0.300 32.209 32.500 0.016 0.000 0.714 20 K HN 0.632 nan 8.250 nan 0.000 0.438 21 K N 0.493 120.889 120.400 -0.007 0.000 2.152 21 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 21 K C 2.107 178.688 176.600 -0.031 0.000 1.048 21 K CA 1.221 57.504 56.287 -0.008 0.000 0.933 21 K CB -0.498 32.006 32.500 0.006 0.000 0.721 21 K HN 0.195 nan 8.250 nan 0.000 0.447 22 T N 1.818 116.324 114.554 -0.081 0.000 2.777 22 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 22 T C 2.059 176.568 174.700 -0.318 0.000 1.040 22 T CA 0.830 62.793 62.100 -0.229 0.000 1.141 22 T CB -0.105 68.591 68.868 -0.286 0.000 0.868 22 T HN 0.129 nan 8.240 nan 0.000 0.444 23 I N 1.173 121.622 120.570 -0.202 0.000 2.179 23 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 23 I C 2.612 178.710 176.117 -0.031 0.000 1.088 23 I CA 1.448 62.658 61.300 -0.150 0.000 1.357 23 I CB -0.442 37.513 38.000 -0.076 0.000 1.051 23 I HN 0.352 nan 8.210 nan 0.000 0.409 24 E N 1.188 121.384 120.200 -0.007 0.000 2.051 24 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 24 E C 2.364 179.020 176.600 0.094 0.000 0.991 24 E CA 1.366 57.786 56.400 0.033 0.000 0.799 24 E CB -0.291 29.417 29.700 0.014 0.000 0.748 24 E HN 0.530 nan 8.360 nan 0.000 0.449 25 A N 1.194 124.084 122.820 0.117 0.000 1.865 25 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 25 A C 2.020 179.891 177.584 0.478 0.000 1.191 25 A CA 1.546 53.740 52.037 0.262 0.000 0.623 25 A CB -0.920 18.254 19.000 0.291 0.000 0.826 25 A HN 0.231 nan 8.150 nan 0.000 0.444 26 Y N -0.301 120.078 120.300 0.131 0.000 2.145 26 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 26 Y C 2.446 178.444 175.900 0.163 0.000 1.145 26 Y CA 0.549 58.733 58.100 0.140 0.000 1.148 26 Y CB -0.834 37.584 38.460 -0.071 0.000 0.981 26 Y HN 0.121 nan 8.280 nan 0.000 0.507 27 L N -0.353 121.025 121.223 0.259 0.000 1.970 27 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 27 L C 2.565 179.498 176.870 0.103 0.000 1.071 27 L CA 2.370 57.296 54.840 0.143 0.000 0.751 27 L CB -1.588 40.515 42.059 0.073 0.000 0.889 27 L HN 0.401 nan 8.230 nan 0.000 0.432 28 H N -1.127 117.915 119.070 -0.047 0.000 2.357 28 H HA -0.265 4.291 4.556 -0.000 0.000 0.296 28 H C 2.127 177.255 175.328 -0.334 0.000 1.108 28 H CA 2.463 58.368 56.048 -0.239 0.000 1.273 28 H CB -0.335 29.199 29.762 -0.379 0.000 1.367 28 H HN 0.370 nan 8.280 nan 0.000 0.498 29 W N 0.057 121.562 121.300 0.341 0.000 2.518 29 W HA 0.004 4.664 4.660 -0.000 0.000 0.273 29 W C 2.578 179.190 176.519 0.154 0.000 1.247 29 W CA -0.228 57.294 57.345 0.295 0.000 1.288 29 W CB 0.127 29.731 29.460 0.240 0.000 1.107 29 W HN 0.123 nan 8.180 nan 0.000 0.586 30 I N 0.029 120.757 120.570 0.263 0.000 2.286 30 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 30 I C 2.158 178.364 176.117 0.147 0.000 1.104 30 I CA 1.447 62.862 61.300 0.191 0.000 1.397 30 I CB -1.712 36.380 38.000 0.153 0.000 1.072 30 I HN -0.085 nan 8.210 nan 0.000 0.417 31 T N 2.040 116.619 114.554 0.041 0.000 2.595 31 T HA -0.215 4.135 4.350 -0.000 0.000 0.264 31 T C 1.626 176.292 174.700 -0.057 0.000 1.058 31 T CA 1.703 63.780 62.100 -0.039 0.000 1.166 31 T CB -0.364 68.413 68.868 -0.152 0.000 0.863 31 T HN 0.436 nan 8.240 nan 0.000 0.415 32 R N 0.548 120.960 120.500 -0.147 0.000 2.340 32 R HA 0.085 4.425 4.340 -0.000 0.000 0.215 32 R C 1.699 177.953 176.300 -0.076 0.000 1.017 32 R CA 0.388 56.457 56.100 -0.053 0.000 1.111 32 R CB -0.501 29.725 30.300 -0.122 0.000 1.049 32 R HN 0.521 nan 8.270 nan 0.000 0.490 33 Y N 1.582 121.649 120.300 -0.389 0.000 2.314 33 Y HA 0.140 4.690 4.550 -0.000 0.000 0.294 33 Y C 1.851 177.523 175.900 -0.380 0.000 1.139 33 Y CA 0.364 57.907 58.100 -0.928 0.000 1.162 33 Y CB -0.036 38.089 38.460 -0.558 0.000 1.121 33 Y HN 0.087 nan 8.280 nan 0.000 0.529 34 I N -1.020 119.384 120.570 -0.278 0.000 2.394 34 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 34 I C 2.357 178.382 176.117 -0.153 0.000 1.136 34 I CA 2.096 63.235 61.300 -0.267 0.000 1.425 34 I CB -0.897 37.040 38.000 -0.104 0.000 1.079 34 I HN 0.284 nan 8.210 nan 0.000 0.425 35 H N 1.053 120.023 119.070 -0.166 0.000 2.387 35 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 35 H C 1.992 177.256 175.328 -0.108 0.000 1.090 35 H CA 2.225 58.207 56.048 -0.110 0.000 1.332 35 H CB -0.435 29.282 29.762 -0.076 0.000 1.386 35 H HN 0.474 nan 8.280 nan 0.000 0.516 36 F N 1.423 121.165 119.950 -0.347 0.000 2.025 36 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 36 F C 1.191 176.678 175.800 -0.523 0.000 1.132 36 F CA 1.376 59.090 58.000 -0.476 0.000 1.191 36 F CB -0.335 38.307 39.000 -0.598 0.000 0.963 36 F HN 0.246 nan 8.300 nan 0.000 0.481 37 H N 1.152 119.985 119.070 -0.395 0.000 2.671 37 H HA 0.067 4.623 4.556 -0.000 0.000 0.372 37 H C -0.271 174.831 175.328 -0.377 0.000 1.227 37 H CA -0.239 55.521 56.048 -0.480 0.000 1.426 37 H CB -0.285 29.265 29.762 -0.353 0.000 1.480 37 H HN 0.335 nan 8.280 nan 0.000 0.611 38 N N 1.538 120.123 118.700 -0.191 0.000 2.357 38 N HA -0.093 4.647 4.740 -0.000 0.000 0.257 38 N C 0.355 175.786 175.510 -0.132 0.000 1.250 38 N CA 0.068 53.015 53.050 -0.173 0.000 0.862 38 N CB 0.830 39.231 38.487 -0.143 0.000 1.066 38 N HN 0.267 nan 8.380 nan 0.000 0.468 39 K N 2.846 123.175 120.400 -0.119 0.000 1.895 39 K HA -0.122 4.198 4.320 -0.000 0.000 0.229 39 K C -0.070 176.481 176.600 -0.083 0.000 1.161 39 K CA 0.643 56.876 56.287 -0.090 0.000 1.288 39 K CB -0.073 32.394 32.500 -0.055 0.000 0.962 39 K HN 0.450 nan 8.250 nan 0.000 0.326 40 K N 2.897 123.236 120.400 -0.100 0.000 2.156 40 K HA 0.094 4.414 4.320 -0.000 0.000 0.254 40 K C -0.699 175.839 176.600 -0.104 0.000 0.950 40 K CA -0.678 55.553 56.287 -0.093 0.000 0.849 40 K CB 0.975 33.403 32.500 -0.120 0.000 1.100 40 K HN 0.411 nan 8.250 nan 0.000 0.434 41 H N 5.294 124.266 119.070 -0.164 0.000 2.767 41 H HA 0.077 4.633 4.556 -0.000 0.000 0.316 41 H C -1.704 173.518 175.328 -0.177 0.000 1.059 41 H CA -1.522 54.390 56.048 -0.226 0.000 1.461 41 H CB 1.596 31.206 29.762 -0.254 0.000 1.475 41 H HN 0.500 nan 8.280 nan 0.000 0.531 42 P HA -0.145 nan 4.420 nan 0.000 0.223 42 P C 1.405 178.777 177.300 0.121 0.000 1.144 42 P CA 0.785 63.858 63.100 -0.045 0.000 0.783 42 P CB 0.355 31.971 31.700 -0.139 0.000 0.771 43 S N -0.650 115.213 115.700 0.272 0.000 2.428 43 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 43 S C 1.528 176.217 174.600 0.148 0.000 1.014 43 S CA 0.471 58.803 58.200 0.220 0.000 0.957 43 S CB -0.517 62.753 63.200 0.116 0.000 0.784 43 S HN -0.042 nan 8.310 nan 0.000 0.499 44 L N 1.212 122.507 121.223 0.120 0.000 2.629 44 L HA 0.440 4.780 4.340 -0.000 0.000 0.230 44 L C 0.425 177.323 176.870 0.048 0.000 1.151 44 L CA 0.484 55.352 54.840 0.047 0.000 0.924 44 L CB -1.190 40.868 42.059 -0.003 0.000 1.137 44 L HN 0.414 nan 8.230 nan 0.000 0.457 45 M N -1.675 118.001 119.600 0.128 0.000 2.819 45 M HA 0.695 5.175 4.480 -0.000 0.000 0.300 45 M C 0.469 176.837 176.300 0.114 0.000 1.237 45 M CA -0.476 54.890 55.300 0.110 0.000 0.813 45 M CB 2.613 35.294 32.600 0.135 0.000 1.755 45 M HN 0.001 nan 8.290 nan 0.000 0.484 46 G N -0.556 108.235 108.800 -0.016 0.000 2.588 46 G HA2 0.224 4.184 3.960 -0.000 0.000 0.281 46 G HA3 0.224 4.184 3.960 -0.000 0.000 0.281 46 G C -0.784 173.996 174.900 -0.199 0.000 1.223 46 G CA -0.383 44.577 45.100 -0.234 0.000 0.871 46 G HN 0.569 nan 8.290 nan 0.000 0.492 47 D N 0.751 121.047 120.400 -0.173 0.000 2.154 47 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 47 D C 2.387 178.693 176.300 0.010 0.000 1.003 47 D CA 1.737 55.688 54.000 -0.081 0.000 0.849 47 D CB 0.017 40.792 40.800 -0.041 0.000 0.942 47 D HN 0.352 nan 8.370 nan 0.000 0.446 48 K N 0.971 121.385 120.400 0.023 0.000 1.987 48 K HA -0.187 4.132 4.320 -0.000 0.000 0.216 48 K C 2.168 178.848 176.600 0.134 0.000 1.051 48 K CA 1.378 57.705 56.287 0.068 0.000 0.942 48 K CB -0.898 31.626 32.500 0.040 0.000 0.722 48 K HN 0.216 nan 8.250 nan 0.000 0.444 49 E N 0.926 121.209 120.200 0.138 0.000 2.204 49 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 49 E C 2.115 179.023 176.600 0.513 0.000 0.990 49 E CA 0.671 57.239 56.400 0.280 0.000 0.821 49 E CB -0.218 29.518 29.700 0.060 0.000 0.750 49 E HN 0.067 nan 8.360 nan 0.000 0.477 50 V N 1.599 121.719 119.914 0.344 0.000 2.283 50 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 50 V C 2.013 178.214 176.094 0.179 0.000 1.039 50 V CA 1.991 64.462 62.300 0.284 0.000 1.016 50 V CB -0.681 31.157 31.823 0.024 0.000 0.650 50 V HN 0.433 nan 8.190 nan 0.000 0.449 51 E N 0.235 120.521 120.200 0.142 0.000 2.527 51 E HA -0.184 4.166 4.350 -0.000 0.000 0.204 51 E C 1.435 178.150 176.600 0.192 0.000 1.132 51 E CA 1.083 57.580 56.400 0.162 0.000 0.905 51 E CB -0.143 29.686 29.700 0.215 0.000 0.875 51 E HN 0.723 nan 8.360 nan 0.000 0.548 52 E N -0.284 120.061 120.200 0.241 0.000 2.288 52 E HA 0.015 4.365 4.350 -0.000 0.000 0.200 52 E C 1.300 178.016 176.600 0.193 0.000 0.880 52 E CA 0.021 56.594 56.400 0.287 0.000 0.971 52 E CB -0.185 29.775 29.700 0.435 0.000 0.954 52 E HN 0.234 nan 8.360 nan 0.000 0.489 53 F N 2.383 122.307 119.950 -0.043 0.000 2.134 53 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 53 F C 1.831 177.504 175.800 -0.212 0.000 1.097 53 F CA 1.320 59.053 58.000 -0.446 0.000 1.264 53 F CB -0.218 38.703 39.000 -0.131 0.000 1.001 53 F HN -0.094 nan 8.300 nan 0.000 0.479 54 L N -0.610 120.433 121.223 -0.300 0.000 2.017 54 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 54 L C 2.324 179.021 176.870 -0.289 0.000 1.073 54 L CA 1.876 56.406 54.840 -0.518 0.000 0.745 54 L CB -1.328 40.217 42.059 -0.857 0.000 0.894 54 L HN 0.097 nan 8.230 nan 0.000 0.432 55 T N -1.277 113.237 114.554 -0.067 0.000 2.833 55 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 55 T C 1.666 176.366 174.700 -0.001 0.000 1.054 55 T CA 1.250 63.380 62.100 0.050 0.000 1.135 55 T CB -0.341 68.611 68.868 0.140 0.000 0.869 55 T HN 0.353 nan 8.240 nan 0.000 0.466 56 Y N 1.518 121.718 120.300 -0.168 0.000 2.293 56 Y HA 0.051 4.601 4.550 -0.000 0.000 0.291 56 Y C 1.800 177.572 175.900 -0.213 0.000 1.137 56 Y CA 0.761 58.765 58.100 -0.161 0.000 1.202 56 Y CB -0.454 37.810 38.460 -0.328 0.000 0.990 56 Y HN 0.143 nan 8.280 nan 0.000 0.537 57 L N -0.453 120.475 121.223 -0.493 0.000 2.072 57 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 57 L C 2.767 179.443 176.870 -0.324 0.000 1.079 57 L CA 0.928 55.466 54.840 -0.503 0.000 0.752 57 L CB -0.991 40.754 42.059 -0.522 0.000 0.906 57 L HN 0.321 nan 8.230 nan 0.000 0.436 58 A N 0.023 122.711 122.820 -0.221 0.000 1.824 58 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 58 A C 1.184 178.696 177.584 -0.120 0.000 1.209 58 A CA 0.848 52.812 52.037 -0.123 0.000 0.614 58 A CB -0.940 18.035 19.000 -0.041 0.000 0.852 58 A HN 0.078 nan 8.150 nan 0.000 0.447 59 V N 1.489 121.348 119.914 -0.092 0.000 2.963 59 V HA 0.103 4.223 4.120 -0.000 0.000 0.306 59 V C 1.171 177.189 176.094 -0.126 0.000 1.077 59 V CA 0.469 62.730 62.300 -0.065 0.000 1.124 59 V CB 0.621 32.441 31.823 -0.005 0.000 0.987 59 V HN 0.926 nan 8.190 nan 0.000 0.487 60 Q N 1.195 120.946 119.800 -0.081 0.000 2.426 60 Q HA -0.279 4.061 4.340 -0.000 0.000 0.254 60 Q C 0.669 176.540 176.000 -0.215 0.000 1.017 60 Q CA 1.587 57.334 55.803 -0.093 0.000 1.083 60 Q CB -2.010 26.717 28.738 -0.018 0.000 1.552 60 Q HN 1.194 nan 8.270 nan 0.000 0.532 61 G N -0.511 108.157 108.800 -0.219 0.000 2.529 61 G HA2 0.072 4.032 3.960 -0.000 0.000 0.174 61 G HA3 0.072 4.032 3.960 -0.000 0.000 0.174 61 G C 0.142 174.966 174.900 -0.126 0.000 1.373 61 G CA -0.037 44.920 45.100 -0.239 0.000 0.820 61 G HN 0.085 nan 8.290 nan 0.000 0.962 62 K N 0.375 120.713 120.400 -0.103 0.000 2.975 62 K HA -0.143 4.177 4.320 -0.000 0.000 0.257 62 K C 0.512 177.078 176.600 -0.056 0.000 1.005 62 K CA 0.328 56.577 56.287 -0.063 0.000 0.738 62 K CB -2.203 30.273 32.500 -0.040 0.000 1.236 62 K HN 0.347 nan 8.250 nan 0.000 0.483 63 V N 0.758 120.624 119.914 -0.080 0.000 2.843 63 V HA 0.187 4.307 4.120 -0.000 0.000 0.305 63 V C 1.168 177.226 176.094 -0.060 0.000 1.065 63 V CA 0.245 62.505 62.300 -0.066 0.000 1.116 63 V CB 1.213 32.969 31.823 -0.111 0.000 0.968 63 V HN 0.472 nan 8.190 nan 0.000 0.487 64 A N 3.832 126.626 122.820 -0.042 0.000 2.407 64 A HA 0.258 4.577 4.320 -0.000 0.000 0.248 64 A C 1.571 179.120 177.584 -0.058 0.000 1.082 64 A CA 0.674 52.689 52.037 -0.038 0.000 0.785 64 A CB 0.356 19.345 19.000 -0.019 0.000 1.020 64 A HN 1.021 nan 8.150 nan 0.000 0.489 65 T N 0.537 115.065 114.554 -0.043 0.000 2.685 65 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 65 T C 1.870 176.535 174.700 -0.057 0.000 1.034 65 T CA 2.196 64.271 62.100 -0.042 0.000 1.149 65 T CB -0.308 68.544 68.868 -0.026 0.000 0.860 65 T HN 0.596 nan 8.240 nan 0.000 0.449 66 K N 0.433 120.803 120.400 -0.049 0.000 2.057 66 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 66 K C 2.516 179.051 176.600 -0.107 0.000 1.050 66 K CA 1.558 57.813 56.287 -0.053 0.000 0.935 66 K CB -1.139 31.348 32.500 -0.021 0.000 0.715 66 K HN 0.410 nan 8.250 nan 0.000 0.439 67 T N 1.565 116.050 114.554 -0.115 0.000 2.720 67 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 67 T C 1.930 176.377 174.700 -0.422 0.000 1.037 67 T CA 1.474 63.455 62.100 -0.198 0.000 1.144 67 T CB -0.081 68.730 68.868 -0.094 0.000 0.864 67 T HN 0.357 nan 8.240 nan 0.000 0.444 68 Q N 0.471 120.084 119.800 -0.311 0.000 2.084 68 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 68 Q C 2.504 178.295 176.000 -0.349 0.000 0.978 68 Q CA 1.393 56.979 55.803 -0.362 0.000 0.844 68 Q CB -0.163 28.462 28.738 -0.188 0.000 0.898 68 Q HN 0.383 nan 8.270 nan 0.000 0.426 69 S N 0.717 116.286 115.700 -0.218 0.000 2.370 69 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 69 S C 1.799 176.264 174.600 -0.224 0.000 1.033 69 S CA 0.960 59.066 58.200 -0.156 0.000 1.011 69 S CB -0.284 62.869 63.200 -0.078 0.000 0.852 69 S HN 0.405 nan 8.310 nan 0.000 0.457 70 L N 0.880 121.925 121.223 -0.296 0.000 1.994 70 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 70 L C 2.657 179.223 176.870 -0.508 0.000 1.071 70 L CA 1.488 56.144 54.840 -0.307 0.000 0.745 70 L CB -0.700 41.198 42.059 -0.269 0.000 0.892 70 L HN 0.367 nan 8.230 nan 0.000 0.431 71 A N -0.148 122.137 122.820 -0.891 0.000 1.873 71 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 71 A C 2.141 179.509 177.584 -0.361 0.000 1.193 71 A CA 2.118 53.701 52.037 -0.756 0.000 0.629 71 A CB -0.990 17.470 19.000 -0.900 0.000 0.826 71 A HN 0.452 nan 8.150 nan 0.000 0.447 72 L N 0.402 121.410 121.223 -0.357 0.000 2.043 72 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 72 L C 1.812 178.575 176.870 -0.178 0.000 1.075 72 L CA 2.721 57.405 54.840 -0.259 0.000 0.752 72 L CB -0.984 40.962 42.059 -0.190 0.000 0.891 72 L HN 0.490 nan 8.230 nan 0.000 0.432 73 N N -1.298 117.287 118.700 -0.192 0.000 2.142 73 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 73 N C 1.773 177.077 175.510 -0.343 0.000 1.023 73 N CA 1.368 54.310 53.050 -0.179 0.000 0.852 73 N CB -0.094 38.316 38.487 -0.128 0.000 0.998 73 N HN 0.314 nan 8.380 nan 0.000 0.424 74 S N 0.577 115.972 115.700 -0.509 0.000 2.359 74 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 74 S C 1.729 176.217 174.600 -0.187 0.000 1.035 74 S CA 0.894 58.727 58.200 -0.611 0.000 1.018 74 S CB -0.342 62.739 63.200 -0.197 0.000 0.876 74 S HN 0.150 nan 8.310 nan 0.000 0.448 75 L N 1.548 122.695 121.223 -0.127 0.000 2.017 75 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 75 L C 2.672 179.578 176.870 0.059 0.000 1.073 75 L CA 1.612 56.404 54.840 -0.080 0.000 0.745 75 L CB -1.356 40.597 42.059 -0.176 0.000 0.894 75 L HN 0.330 nan 8.230 nan 0.000 0.432 76 S N -1.195 114.520 115.700 0.025 0.000 2.383 76 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 76 S C 2.111 176.789 174.600 0.130 0.000 1.030 76 S CA 1.211 59.464 58.200 0.088 0.000 1.002 76 S CB -0.478 62.756 63.200 0.056 0.000 0.829 76 S HN 0.394 nan 8.310 nan 0.000 0.467 77 F N 2.110 122.027 119.950 -0.055 0.000 2.075 77 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 77 F C 1.859 177.642 175.800 -0.029 0.000 1.113 77 F CA 1.697 59.693 58.000 -0.007 0.000 1.218 77 F CB -0.971 38.012 39.000 -0.028 0.000 0.984 77 F HN 0.308 nan 8.300 nan 0.000 0.472 78 L N 0.026 121.149 121.223 -0.168 0.000 1.990 78 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 78 L C 2.009 178.634 176.870 -0.408 0.000 1.072 78 L CA 2.072 56.689 54.840 -0.372 0.000 0.755 78 L CB -1.437 40.460 42.059 -0.270 0.000 0.889 78 L HN 0.288 nan 8.230 nan 0.000 0.432 79 Y N -0.975 119.249 120.300 -0.126 0.000 2.583 79 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 79 Y C 2.465 178.310 175.900 -0.092 0.000 1.157 79 Y CA 1.234 59.286 58.100 -0.080 0.000 1.315 79 Y CB -0.163 38.274 38.460 -0.038 0.000 1.021 79 Y HN 0.306 nan 8.280 nan 0.000 0.536 80 K N -0.520 119.865 120.400 -0.025 0.000 2.306 80 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 80 K C 1.674 178.216 176.600 -0.096 0.000 1.083 80 K CA 0.562 56.843 56.287 -0.011 0.000 0.959 80 K CB 0.367 32.901 32.500 0.056 0.000 0.994 80 K HN -0.102 nan 8.250 nan 0.000 0.492 81 E N 0.763 120.787 120.200 -0.292 0.000 2.102 81 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 81 E C 1.935 178.166 176.600 -0.614 0.000 0.971 81 E CA 0.606 56.796 56.400 -0.350 0.000 0.821 81 E CB 0.170 29.592 29.700 -0.463 0.000 0.777 81 E HN 0.256 nan 8.360 nan 0.000 0.460 82 I N 1.000 121.105 120.570 -0.776 0.000 2.244 82 I HA -0.090 4.080 4.170 -0.000 0.000 0.231 82 I C 1.056 176.990 176.117 -0.305 0.000 1.065 82 I CA 0.458 61.355 61.300 -0.671 0.000 1.358 82 I CB -1.051 36.596 38.000 -0.589 0.000 1.130 82 I HN 0.005 nan 8.210 nan 0.000 0.411 83 L N 3.667 124.773 121.223 -0.195 0.000 2.356 83 L HA 0.125 4.465 4.340 -0.000 0.000 0.282 83 L C 0.432 177.284 176.870 -0.031 0.000 1.132 83 L CA -0.295 54.508 54.840 -0.061 0.000 0.923 83 L CB -1.016 41.028 42.059 -0.025 0.000 1.278 83 L HN 0.208 nan 8.230 nan 0.000 0.436 84 K N 2.714 123.098 120.400 -0.027 0.000 2.215 84 K HA 0.003 4.323 4.320 -0.000 0.000 0.209 84 K C 0.217 176.842 176.600 0.041 0.000 1.135 84 K CA 0.123 56.413 56.287 0.006 0.000 1.245 84 K CB -1.254 31.256 32.500 0.016 0.000 1.129 84 K HN 0.641 nan 8.250 nan 0.000 0.225 85 T N -1.365 113.232 114.554 0.072 0.000 3.233 85 T HA 0.171 4.521 4.350 -0.000 0.000 0.324 85 T C -2.606 172.168 174.700 0.124 0.000 0.992 85 T CA -1.630 60.526 62.100 0.094 0.000 1.414 85 T CB 1.478 70.415 68.868 0.116 0.000 0.935 85 T HN 0.075 nan 8.240 nan 0.000 0.544 86 P HA 0.175 nan 4.420 nan 0.000 0.266 86 P C 0.384 177.701 177.300 0.028 0.000 1.195 86 P CA -0.412 62.734 63.100 0.077 0.000 0.768 86 P CB 1.118 32.855 31.700 0.062 0.000 0.838 87 L N 1.614 122.835 121.223 -0.004 0.000 2.468 87 L HA 0.125 4.465 4.340 -0.000 0.000 0.253 87 L C 1.571 178.429 176.870 -0.020 0.000 1.237 87 L CA -0.179 54.615 54.840 -0.076 0.000 0.823 87 L CB -0.302 41.690 42.059 -0.111 0.000 1.124 87 L HN 0.500 nan 8.230 nan 0.000 0.504 88 S N -0.002 115.686 115.700 -0.019 0.000 2.672 88 S HA 0.347 4.817 4.470 -0.000 0.000 0.276 88 S C 0.330 174.944 174.600 0.023 0.000 1.207 88 S CA -0.860 57.343 58.200 0.006 0.000 1.002 88 S CB 1.239 64.441 63.200 0.005 0.000 0.998 88 S HN 0.404 nan 8.310 nan 0.000 0.542 89 L N 1.003 122.242 121.223 0.026 0.000 2.653 89 L HA 0.333 4.673 4.340 -0.000 0.000 0.232 89 L C 1.146 178.034 176.870 0.029 0.000 1.169 89 L CA 0.652 55.513 54.840 0.034 0.000 0.951 89 L CB -1.489 40.587 42.059 0.028 0.000 1.181 89 L HN 0.754 nan 8.230 nan 0.000 0.460 90 E N -0.266 119.951 120.200 0.028 0.000 2.562 90 E HA 0.237 4.587 4.350 -0.000 0.000 0.214 90 E C 0.774 177.393 176.600 0.031 0.000 0.979 90 E CA -0.227 56.183 56.400 0.016 0.000 1.002 90 E CB 1.056 30.761 29.700 0.009 0.000 1.048 90 E HN 0.347 nan 8.360 nan 0.000 0.488 91 I N 2.827 123.443 120.570 0.077 0.000 3.197 91 I HA -0.180 3.990 4.170 -0.000 0.000 0.293 91 I C 0.690 176.912 176.117 0.175 0.000 1.227 91 I CA 0.751 62.140 61.300 0.149 0.000 1.369 91 I CB -0.278 37.842 38.000 0.201 0.000 1.441 91 I HN -0.300 nan 8.210 nan 0.000 0.539 92 R N 6.963 127.513 120.500 0.082 0.000 2.308 92 R HA 0.600 4.940 4.340 -0.000 0.000 0.305 92 R C -0.752 175.591 176.300 0.072 0.000 1.053 92 R CA -0.263 55.801 56.100 -0.060 0.000 0.957 92 R CB 0.881 31.148 30.300 -0.056 0.000 1.022 92 R HN 0.510 nan 8.270 nan 0.000 0.461 93 F N -0.794 119.152 119.950 -0.006 0.000 2.686 93 F HA 0.304 4.831 4.527 -0.000 0.000 0.311 93 F C -0.784 175.003 175.800 -0.021 0.000 1.128 93 F CA -1.597 56.399 58.000 -0.006 0.000 0.946 93 F CB 1.100 40.093 39.000 -0.013 0.000 1.336 93 F HN 0.180 nan 8.300 nan 0.000 0.457 94 Q N 2.426 122.337 119.800 0.185 0.000 2.244 94 Q HA 0.232 4.572 4.340 -0.000 0.000 0.276 94 Q C -0.589 175.475 176.000 0.107 0.000 1.122 94 Q CA 0.164 56.014 55.803 0.079 0.000 0.920 94 Q CB 0.309 29.088 28.738 0.069 0.000 1.186 94 Q HN 0.413 nan 8.270 nan 0.000 0.393 95 R N 2.609 123.105 120.500 -0.007 0.000 2.441 95 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 95 R C 0.090 176.391 176.300 0.001 0.000 1.070 95 R CA -0.234 55.868 56.100 0.004 0.000 1.047 95 R CB 0.775 31.027 30.300 -0.080 0.000 1.016 95 R HN 0.664 nan 8.270 nan 0.000 0.477 96 S N 1.774 117.475 115.700 0.002 0.000 2.592 96 S HA -0.013 4.457 4.470 -0.000 0.000 0.256 96 S C 1.194 175.780 174.600 -0.023 0.000 1.369 96 S CA -0.216 57.971 58.200 -0.021 0.000 0.984 96 S CB 0.499 63.678 63.200 -0.035 0.000 0.919 96 S HN 0.470 nan 8.310 nan 0.000 0.576 97 Q N -0.653 119.133 119.800 -0.024 0.000 2.404 97 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 97 Q C 0.008 175.997 176.000 -0.020 0.000 0.846 97 Q CA 0.085 55.875 55.803 -0.021 0.000 0.978 97 Q CB -0.129 28.598 28.738 -0.019 0.000 1.156 97 Q HN 0.558 nan 8.270 nan 0.000 0.548 98 L N 3.891 125.102 121.223 -0.021 0.000 2.745 98 L HA -0.070 4.270 4.340 -0.000 0.000 0.273 98 L C 0.151 177.011 176.870 -0.016 0.000 1.156 98 L CA 0.402 55.232 54.840 -0.018 0.000 0.982 98 L CB 0.041 42.089 42.059 -0.018 0.000 1.295 98 L HN -0.128 nan 8.230 nan 0.000 0.483 99 E N 4.522 124.714 120.200 -0.014 0.000 2.194 99 E HA 0.130 4.480 4.350 -0.000 0.000 0.284 99 E C -0.063 176.530 176.600 -0.012 0.000 1.035 99 E CA -0.702 55.690 56.400 -0.014 0.000 0.836 99 E CB 0.737 30.429 29.700 -0.013 0.000 1.070 99 E HN 0.377 nan 8.360 nan 0.000 0.401 100 R N 2.282 122.775 120.500 -0.012 0.000 2.504 100 R HA -0.018 4.322 4.340 -0.000 0.000 0.291 100 R C 0.520 176.810 176.300 -0.017 0.000 0.974 100 R CA -0.087 56.007 56.100 -0.010 0.000 1.077 100 R CB 0.012 30.307 30.300 -0.007 0.000 0.926 100 R HN 0.226 nan 8.270 nan 0.000 0.407 101 K N 5.384 125.773 120.400 -0.018 0.000 2.382 101 K HA 0.066 4.386 4.320 -0.000 0.000 0.275 101 K C 0.203 176.776 176.600 -0.046 0.000 1.009 101 K CA -0.522 55.749 56.287 -0.027 0.000 0.970 101 K CB 0.471 32.957 32.500 -0.024 0.000 0.934 101 K HN 0.729 nan 8.250 nan 0.000 0.479 102 L N -0.459 120.734 121.223 -0.050 0.000 2.573 102 L HA 0.106 4.446 4.340 -0.000 0.000 0.290 102 L C -2.110 174.681 176.870 -0.131 0.000 1.247 102 L CA -1.454 53.343 54.840 -0.073 0.000 0.876 102 L CB -0.872 41.155 42.059 -0.054 0.000 1.123 102 L HN 0.396 nan 8.230 nan 0.000 0.505 103 P HA 0.078 nan 4.420 nan 0.000 0.261 103 P C -0.391 176.685 177.300 -0.374 0.000 1.203 103 P CA -0.172 62.687 63.100 -0.402 0.000 0.767 103 P CB 0.645 32.008 31.700 -0.561 0.000 0.785 104 V N 5.197 124.911 119.914 -0.333 0.000 2.655 104 V HA 0.087 4.207 4.120 -0.000 0.000 0.300 104 V C 0.580 176.532 176.094 -0.236 0.000 1.044 104 V CA 0.290 62.460 62.300 -0.217 0.000 1.095 104 V CB 1.006 32.743 31.823 -0.143 0.000 0.952 104 V HN 0.234 nan 8.190 nan 0.000 0.485 105 V N 6.322 126.160 119.914 -0.127 0.000 2.524 105 V HA 0.361 4.481 4.120 -0.000 0.000 0.297 105 V C 0.080 176.164 176.094 -0.015 0.000 1.035 105 V CA -0.493 61.766 62.300 -0.068 0.000 0.867 105 V CB 1.562 33.366 31.823 -0.031 0.000 1.004 105 V HN 0.677 nan 8.190 nan 0.000 0.426 106 L N 3.260 124.475 121.223 -0.014 0.000 2.394 106 L HA 0.451 4.791 4.340 -0.000 0.000 0.229 106 L C 0.949 177.888 176.870 0.115 0.000 1.225 106 L CA 0.188 55.037 54.840 0.016 0.000 0.829 106 L CB 0.496 42.541 42.059 -0.024 0.000 1.195 106 L HN 0.825 nan 8.230 nan 0.000 0.548 107 T N -3.649 110.979 114.554 0.123 0.000 2.916 107 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 107 T C 0.925 175.693 174.700 0.114 0.000 1.055 107 T CA -1.012 61.190 62.100 0.170 0.000 1.009 107 T CB 1.930 70.837 68.868 0.065 0.000 1.118 107 T HN 0.376 nan 8.240 nan 0.000 0.497 108 R N 1.065 121.554 120.500 -0.020 0.000 2.168 108 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 108 R C 1.847 178.140 176.300 -0.012 0.000 1.123 108 R CA 2.286 58.348 56.100 -0.064 0.000 0.928 108 R CB -1.228 28.996 30.300 -0.127 0.000 0.873 108 R HN 0.881 nan 8.270 nan 0.000 0.434 109 D N 0.490 120.882 120.400 -0.013 0.000 2.144 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 109 D C 1.653 177.949 176.300 -0.007 0.000 0.984 109 D CA 0.950 54.946 54.000 -0.007 0.000 0.834 109 D CB 0.173 40.969 40.800 -0.005 0.000 0.955 109 D HN 0.368 nan 8.370 nan 0.000 0.465 110 E N 0.210 120.407 120.200 -0.004 0.000 2.031 110 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 110 E C 2.471 179.051 176.600 -0.033 0.000 0.994 110 E CA 0.756 57.149 56.400 -0.011 0.000 0.800 110 E CB -0.012 29.687 29.700 -0.002 0.000 0.752 110 E HN 0.371 nan 8.360 nan 0.000 0.447 111 I N 0.673 121.205 120.570 -0.064 0.000 2.226 111 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 111 I C 2.698 178.761 176.117 -0.090 0.000 1.100 111 I CA 1.022 62.232 61.300 -0.151 0.000 1.374 111 I CB -0.227 37.539 38.000 -0.390 0.000 1.057 111 I HN 0.033 nan 8.210 nan 0.000 0.413 112 R N 1.376 121.850 120.500 -0.043 0.000 2.103 112 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 112 R C 2.352 178.654 176.300 0.003 0.000 1.142 112 R CA 1.664 57.763 56.100 -0.001 0.000 0.960 112 R CB -0.154 30.153 30.300 0.011 0.000 0.858 112 R HN 0.265 nan 8.270 nan 0.000 0.439 113 R N 0.055 120.553 120.500 -0.004 0.000 2.153 113 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 113 R C 2.150 178.449 176.300 -0.001 0.000 1.072 113 R CA 0.670 56.770 56.100 0.001 0.000 0.990 113 R CB -0.345 29.954 30.300 -0.001 0.000 0.889 113 R HN 0.266 nan 8.270 nan 0.000 0.452 114 L N 1.281 122.496 121.223 -0.013 0.000 2.056 114 L HA -0.088 4.251 4.340 -0.000 0.000 0.207 114 L C 1.670 178.541 176.870 0.002 0.000 1.078 114 L CA 1.737 56.570 54.840 -0.012 0.000 0.749 114 L CB -0.424 41.617 42.059 -0.030 0.000 0.901 114 L HN 0.236 nan 8.230 nan 0.000 0.433 115 L N -0.162 121.067 121.223 0.009 0.000 2.622 115 L HA -0.104 4.236 4.340 -0.000 0.000 0.233 115 L C 2.336 179.231 176.870 0.043 0.000 1.156 115 L CA 0.006 54.868 54.840 0.037 0.000 0.866 115 L CB -0.287 41.809 42.059 0.061 0.000 0.980 115 L HN 0.264 nan 8.230 nan 0.000 0.448 116 E N 0.930 121.147 120.200 0.029 0.000 2.021 116 E HA -0.050 4.299 4.350 -0.000 0.000 0.191 116 E C 1.615 178.229 176.600 0.023 0.000 0.971 116 E CA 0.749 57.167 56.400 0.030 0.000 0.825 116 E CB -0.401 29.312 29.700 0.023 0.000 0.788 116 E HN 0.406 nan 8.360 nan 0.000 0.460 117 I N 0.554 121.131 120.570 0.013 0.000 3.443 117 I HA 0.005 4.175 4.170 -0.000 0.000 0.312 117 I C 0.020 176.136 176.117 -0.001 0.000 1.155 117 I CA -0.163 61.140 61.300 0.005 0.000 1.210 117 I CB -1.191 36.809 38.000 -0.001 0.000 0.999 117 I HN -0.307 nan 8.210 nan 0.000 0.537 118 V N 2.789 122.707 119.914 0.008 0.000 2.417 118 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 118 V C -0.186 175.917 176.094 0.015 0.000 1.024 118 V CA -0.978 61.323 62.300 0.001 0.000 0.861 118 V CB 1.452 33.287 31.823 0.020 0.000 0.985 118 V HN 0.429 nan 8.190 nan 0.000 0.436 119 D N 5.425 125.824 120.400 -0.001 0.000 2.423 119 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 119 D C -1.999 174.350 176.300 0.081 0.000 1.142 119 D CA -1.882 52.137 54.000 0.032 0.000 0.884 119 D CB 0.732 41.545 40.800 0.022 0.000 1.199 119 D HN 0.197 nan 8.370 nan 0.000 0.438 120 P HA -0.190 nan 4.420 nan 0.000 0.218 120 P C 1.084 178.444 177.300 0.099 0.000 1.146 120 P CA 1.415 64.548 63.100 0.056 0.000 0.813 120 P CB 0.116 31.836 31.700 0.034 0.000 0.778 121 K N -1.469 119.041 120.400 0.182 0.000 2.281 121 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 121 K C 0.690 177.386 176.600 0.161 0.000 1.046 121 K CA 1.485 57.913 56.287 0.235 0.000 0.938 121 K CB -0.900 31.820 32.500 0.366 0.000 0.737 121 K HN 0.438 nan 8.250 nan 0.000 0.458 122 H N -0.820 118.255 119.070 0.009 0.000 3.230 122 H HA 0.231 4.787 4.556 -0.000 0.000 0.259 122 H C 1.395 176.707 175.328 -0.026 0.000 1.195 122 H CA -0.338 55.695 56.048 -0.026 0.000 1.112 122 H CB 0.476 30.226 29.762 -0.021 0.000 1.638 122 H HN 0.103 nan 8.280 nan 0.000 0.624 123 Q N 0.149 120.010 119.800 0.102 0.000 2.079 123 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 123 Q C 1.642 177.684 176.000 0.070 0.000 0.974 123 Q CA 1.215 57.060 55.803 0.071 0.000 0.840 123 Q CB 0.097 28.858 28.738 0.039 0.000 0.898 123 Q HN 0.304 nan 8.270 nan 0.000 0.430 124 L N 0.929 122.187 121.223 0.059 0.000 2.005 124 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 124 L C -1.004 175.908 176.870 0.070 0.000 1.072 124 L CA 1.881 56.800 54.840 0.133 0.000 0.744 124 L CB -1.298 40.910 42.059 0.249 0.000 0.895 124 L HN 0.020 nan 8.230 nan 0.000 0.433 125 P HA -0.186 nan 4.420 nan 0.000 0.214 125 P C 1.969 179.208 177.300 -0.103 0.000 1.163 125 P CA 2.408 65.302 63.100 -0.344 0.000 0.889 125 P CB -0.295 31.047 31.700 -0.598 0.000 0.790 126 I N -3.030 117.525 120.570 -0.026 0.000 2.493 126 I HA -0.125 4.045 4.170 -0.000 0.000 0.254 126 I C 1.817 177.993 176.117 0.099 0.000 1.160 126 I CA 1.564 62.888 61.300 0.039 0.000 1.445 126 I CB -0.717 37.318 38.000 0.058 0.000 1.086 126 I HN -0.166 nan 8.210 nan 0.000 0.433 127 K N 1.199 121.668 120.400 0.116 0.000 2.211 127 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 127 K C 2.098 178.791 176.600 0.155 0.000 1.050 127 K CA 1.076 57.469 56.287 0.177 0.000 0.945 127 K CB -0.068 32.546 32.500 0.191 0.000 0.732 127 K HN 0.413 nan 8.250 nan 0.000 0.451 128 L N 0.588 121.873 121.223 0.103 0.000 2.179 128 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 128 L C 2.014 178.881 176.870 -0.005 0.000 1.096 128 L CA 0.617 55.491 54.840 0.058 0.000 0.779 128 L CB -0.227 41.882 42.059 0.083 0.000 0.922 128 L HN 0.160 nan 8.230 nan 0.000 0.443 129 L N -1.438 119.801 121.223 0.026 0.000 2.131 129 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 129 L C 2.431 179.334 176.870 0.055 0.000 1.092 129 L CA 1.333 56.181 54.840 0.013 0.000 0.759 129 L CB -0.479 41.612 42.059 0.053 0.000 0.903 129 L HN 0.291 nan 8.230 nan 0.000 0.435 130 Y N 0.061 120.370 120.300 0.014 0.000 2.500 130 Y HA 0.185 4.735 4.550 -0.000 0.000 0.284 130 Y C 2.271 178.279 175.900 0.180 0.000 1.118 130 Y CA 0.664 58.823 58.100 0.098 0.000 1.241 130 Y CB -0.362 38.172 38.460 0.123 0.000 1.171 130 Y HN -0.047 nan 8.280 nan 0.000 0.540 131 G N -0.956 107.818 108.800 -0.043 0.000 2.443 131 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 131 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 131 G C 1.046 175.917 174.900 -0.048 0.000 1.131 131 G CA 1.095 46.158 45.100 -0.061 0.000 0.775 131 G HN 0.371 nan 8.290 nan 0.000 0.547 132 S N -0.565 114.959 115.700 -0.292 0.000 2.952 132 S HA 0.403 4.873 4.470 -0.000 0.000 0.251 132 S C 1.288 175.208 174.600 -1.134 0.000 1.021 132 S CA 0.106 57.996 58.200 -0.517 0.000 1.067 132 S CB 0.785 63.847 63.200 -0.229 0.000 1.002 132 S HN 0.972 nan 8.310 nan 0.000 0.574 133 G N 2.446 110.307 108.800 -1.565 0.000 2.402 133 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.300 133 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.300 133 G C 0.093 174.670 174.900 -0.538 0.000 0.987 133 G CA 0.369 44.738 45.100 -1.218 0.000 0.881 133 G HN 0.531 nan 8.290 nan 0.000 0.512 134 L N -1.053 119.965 121.223 -0.342 0.000 2.464 134 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 134 L C 1.542 178.355 176.870 -0.095 0.000 1.199 134 L CA -0.510 54.219 54.840 -0.185 0.000 0.818 134 L CB 0.404 42.393 42.059 -0.116 0.000 1.102 134 L HN 0.199 nan 8.230 nan 0.000 0.473 135 R N 0.378 120.843 120.500 -0.059 0.000 2.577 135 R HA 0.113 4.453 4.340 -0.000 0.000 0.269 135 R C 0.919 177.212 176.300 -0.012 0.000 1.084 135 R CA -0.764 55.330 56.100 -0.010 0.000 1.163 135 R CB 0.687 30.988 30.300 0.002 0.000 1.100 135 R HN 0.428 nan 8.270 nan 0.000 0.547 136 L N 1.738 122.962 121.223 0.002 0.000 1.956 136 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 136 L C 1.964 178.814 176.870 -0.034 0.000 1.073 136 L CA 2.096 56.928 54.840 -0.014 0.000 0.762 136 L CB -0.464 41.591 42.059 -0.007 0.000 0.889 136 L HN 0.645 nan 8.230 nan 0.000 0.433 137 M N -0.318 119.267 119.600 -0.025 0.000 2.279 137 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 137 M C 2.087 178.360 176.300 -0.046 0.000 1.062 137 M CA 1.458 56.732 55.300 -0.043 0.000 1.099 137 M CB -0.577 32.015 32.600 -0.013 0.000 1.394 137 M HN 0.405 nan 8.290 nan 0.000 0.426 138 E N -1.711 118.478 120.200 -0.019 0.000 2.077 138 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 138 E C 2.259 178.861 176.600 0.003 0.000 0.989 138 E CA 1.489 57.887 56.400 -0.003 0.000 0.800 138 E CB -0.416 29.275 29.700 -0.016 0.000 0.746 138 E HN 0.599 nan 8.360 nan 0.000 0.452 139 C N 0.679 119.973 119.300 -0.010 0.000 2.446 139 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 139 C C 2.533 177.557 174.990 0.057 0.000 1.275 139 C CA 0.526 59.562 59.018 0.031 0.000 1.727 139 C CB -0.577 27.146 27.740 -0.028 0.000 2.010 139 C HN 0.397 nan 8.230 nan 0.000 0.486 140 M N 0.392 119.943 119.600 -0.082 0.000 2.296 140 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 140 M C 2.068 178.129 176.300 -0.398 0.000 1.064 140 M CA 1.361 56.530 55.300 -0.218 0.000 1.109 140 M CB -1.049 31.359 32.600 -0.319 0.000 1.396 140 M HN 0.459 nan 8.290 nan 0.000 0.430 141 R N 0.034 120.391 120.500 -0.239 0.000 2.310 141 R HA 0.254 4.594 4.340 -0.000 0.000 0.202 141 R C 0.610 177.043 176.300 0.222 0.000 0.933 141 R CA -0.115 55.961 56.100 -0.040 0.000 1.054 141 R CB -0.137 30.195 30.300 0.053 0.000 0.985 141 R HN 0.344 nan 8.270 nan 0.000 0.489 142 L N 1.716 123.034 121.223 0.158 0.000 2.516 142 L HA -0.065 4.275 4.340 -0.000 0.000 0.288 142 L C 0.586 177.506 176.870 0.083 0.000 1.246 142 L CA 0.901 55.808 54.840 0.112 0.000 0.844 142 L CB 0.128 42.240 42.059 0.088 0.000 1.106 142 L HN 0.012 nan 8.230 nan 0.000 0.509 143 R N 0.591 121.055 120.500 -0.060 0.000 2.837 143 R HA 0.306 4.646 4.340 -0.000 0.000 0.271 143 R C 0.806 176.954 176.300 -0.253 0.000 0.993 143 R CA -0.947 55.045 56.100 -0.180 0.000 0.931 143 R CB 1.735 31.862 30.300 -0.289 0.000 1.206 143 R HN 0.311 nan 8.270 nan 0.000 0.474 144 V N 1.588 121.297 119.914 -0.341 0.000 2.278 144 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 144 V C 2.274 178.192 176.094 -0.294 0.000 1.062 144 V CA 2.360 64.435 62.300 -0.374 0.000 1.038 144 V CB -0.744 30.666 31.823 -0.687 0.000 0.646 144 V HN 0.821 nan 8.190 nan 0.000 0.447 145 Q N -0.291 119.301 119.800 -0.346 0.000 2.364 145 Q HA -0.196 4.144 4.340 -0.000 0.000 0.207 145 Q C 1.265 177.147 176.000 -0.197 0.000 0.970 145 Q CA 1.577 57.209 55.803 -0.285 0.000 0.888 145 Q CB -0.431 28.055 28.738 -0.421 0.000 0.951 145 Q HN 0.540 nan 8.270 nan 0.000 0.469 146 D N 1.109 121.399 120.400 -0.182 0.000 2.348 146 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 146 D C 0.329 176.547 176.300 -0.137 0.000 0.970 146 D CA 0.534 54.488 54.000 -0.077 0.000 0.889 146 D CB 0.199 40.988 40.800 -0.018 0.000 0.912 146 D HN 0.351 nan 8.370 nan 0.000 0.524 147 I N 1.397 121.830 120.570 -0.228 0.000 2.325 147 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 147 I C 0.187 176.023 176.117 -0.468 0.000 1.019 147 I CA -0.446 60.616 61.300 -0.396 0.000 1.302 147 I CB 1.177 38.840 38.000 -0.562 0.000 1.401 147 I HN -0.284 nan 8.210 nan 0.000 0.485 148 D N 6.668 126.829 120.400 -0.398 0.000 2.412 148 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 148 D C 0.334 176.443 176.300 -0.319 0.000 1.093 148 D CA -0.281 53.580 54.000 -0.233 0.000 0.850 148 D CB 0.872 41.654 40.800 -0.029 0.000 1.046 148 D HN 0.314 nan 8.370 nan 0.000 0.507 149 F N 1.179 121.007 119.950 -0.203 0.000 2.569 149 F HA 0.014 4.541 4.527 -0.000 0.000 0.295 149 F C 2.033 177.750 175.800 -0.138 0.000 1.115 149 F CA -0.106 57.668 58.000 -0.377 0.000 1.450 149 F CB 0.326 39.035 39.000 -0.486 0.000 1.107 149 F HN 0.255 nan 8.300 nan 0.000 0.563 150 D N -0.666 119.749 120.400 0.026 0.000 2.218 150 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 150 D C -0.214 175.814 176.300 -0.454 0.000 0.976 150 D CA 1.449 55.309 54.000 -0.232 0.000 0.853 150 D CB -0.096 40.486 40.800 -0.364 0.000 0.939 150 D HN 0.243 nan 8.370 nan 0.000 0.481 151 Y N -0.952 119.399 120.300 0.085 0.000 2.492 151 Y HA 0.474 5.024 4.550 -0.000 0.000 0.346 151 Y C 0.887 176.849 175.900 0.104 0.000 0.997 151 Y CA -1.324 56.822 58.100 0.076 0.000 1.025 151 Y CB 1.968 40.442 38.460 0.024 0.000 1.263 151 Y HN -0.263 nan 8.280 nan 0.000 0.454 152 G N 1.457 110.420 108.800 0.272 0.000 2.690 152 G HA2 0.480 4.440 3.960 -0.000 0.000 0.294 152 G HA3 0.480 4.440 3.960 -0.000 0.000 0.294 152 G C -0.404 174.578 174.900 0.136 0.000 0.793 152 G CA 0.442 45.691 45.100 0.248 0.000 1.818 152 G HN 0.790 nan 8.290 nan 0.000 0.515 153 A N 2.088 124.949 122.820 0.067 0.000 2.599 153 A HA 0.827 5.147 4.320 -0.000 0.000 0.290 153 A C -1.106 176.430 177.584 -0.079 0.000 1.101 153 A CA -0.703 51.332 52.037 -0.003 0.000 0.674 153 A CB 1.258 20.255 19.000 -0.005 0.000 1.277 153 A HN 0.530 nan 8.150 nan 0.000 0.419 154 I N 0.397 120.913 120.570 -0.090 0.000 2.533 154 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 154 I C -0.143 175.900 176.117 -0.123 0.000 1.056 154 I CA -0.508 60.724 61.300 -0.113 0.000 1.057 154 I CB 2.256 40.199 38.000 -0.096 0.000 1.240 154 I HN 0.640 nan 8.210 nan 0.000 0.423 155 R N 5.694 126.122 120.500 -0.119 0.000 2.196 155 R HA 0.456 4.796 4.340 -0.000 0.000 0.340 155 R C -0.833 175.376 176.300 -0.153 0.000 1.043 155 R CA -0.634 55.347 56.100 -0.198 0.000 0.883 155 R CB 0.771 30.967 30.300 -0.175 0.000 1.078 155 R HN 0.382 nan 8.270 nan 0.000 0.462 156 I N 4.212 124.658 120.570 -0.208 0.000 2.287 156 I HA 0.119 4.288 4.170 -0.000 0.000 0.290 156 I C -0.223 175.822 176.117 -0.120 0.000 1.069 156 I CA -1.028 60.216 61.300 -0.094 0.000 1.237 156 I CB 0.150 38.093 38.000 -0.095 0.000 1.418 156 I HN 0.459 nan 8.210 nan 0.000 0.481 157 W N 5.506 126.782 121.300 -0.040 0.000 2.272 157 W HA 0.282 4.942 4.660 -0.000 0.000 0.318 157 W C 0.833 177.358 176.519 0.010 0.000 1.255 157 W CA -0.047 57.287 57.345 -0.018 0.000 1.200 157 W CB 0.514 29.966 29.460 -0.014 0.000 1.170 157 W HN 0.416 nan 8.180 nan 0.000 0.549 158 Q N 0.841 120.785 119.800 0.241 0.000 2.443 158 Q HA -0.174 4.166 4.340 -0.000 0.000 0.337 158 Q C 0.385 176.450 176.000 0.109 0.000 1.401 158 Q CA 1.140 57.044 55.803 0.168 0.000 0.943 158 Q CB -1.535 27.331 28.738 0.214 0.000 1.177 158 Q HN 0.816 nan 8.270 nan 0.000 0.394 159 G N 0.643 109.476 108.800 0.054 0.000 2.553 159 G HA2 0.196 4.156 3.960 -0.000 0.000 0.278 159 G HA3 0.196 4.156 3.960 -0.000 0.000 0.278 159 G C -0.060 174.861 174.900 0.035 0.000 1.349 159 G CA -0.445 44.674 45.100 0.033 0.000 1.037 159 G HN 0.335 nan 8.290 nan 0.000 0.508 160 K N -0.263 120.154 120.400 0.029 0.000 2.511 160 K HA 0.190 4.510 4.320 -0.000 0.000 0.277 160 K C 1.105 177.724 176.600 0.031 0.000 1.025 160 K CA 1.160 57.468 56.287 0.035 0.000 1.112 160 K CB -0.453 32.071 32.500 0.039 0.000 0.859 160 K HN 1.367 nan 8.250 nan 0.000 0.485 161 G N 3.040 111.859 108.800 0.032 0.000 2.225 161 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 161 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 161 G C 0.554 175.467 174.900 0.022 0.000 1.060 161 G CA 0.427 45.541 45.100 0.023 0.000 0.833 161 G HN 1.434 nan 8.290 nan 0.000 0.498 162 G N -1.057 107.766 108.800 0.039 0.000 2.395 162 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.292 162 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.292 162 G C 0.143 175.060 174.900 0.028 0.000 0.953 162 G CA 1.321 46.449 45.100 0.047 0.000 1.207 162 G HN 1.047 nan 8.290 nan 0.000 0.503 163 K N 0.361 120.771 120.400 0.017 0.000 2.378 163 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 163 K C -0.235 176.339 176.600 -0.043 0.000 0.931 163 K CA -0.998 55.280 56.287 -0.016 0.000 0.794 163 K CB 1.212 33.699 32.500 -0.022 0.000 1.181 163 K HN 0.213 nan 8.250 nan 0.000 0.425 164 N N 2.854 121.497 118.700 -0.096 0.000 2.466 164 N HA 0.463 5.203 4.740 -0.000 0.000 0.294 164 N C -0.696 174.681 175.510 -0.221 0.000 1.129 164 N CA -0.598 52.330 53.050 -0.203 0.000 0.931 164 N CB 1.627 39.904 38.487 -0.350 0.000 1.193 164 N HN 0.616 nan 8.380 nan 0.000 0.500 165 R N -1.603 118.739 120.500 -0.264 0.000 2.716 165 R HA 0.545 4.885 4.340 -0.000 0.000 0.271 165 R C -1.573 174.580 176.300 -0.245 0.000 1.028 165 R CA -0.766 55.202 56.100 -0.221 0.000 0.883 165 R CB 0.659 30.863 30.300 -0.159 0.000 1.250 165 R HN 0.288 nan 8.270 nan 0.000 0.465 166 T N 1.289 115.723 114.554 -0.199 0.000 2.786 166 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 166 T C -0.838 173.785 174.700 -0.128 0.000 0.992 166 T CA -0.663 61.329 62.100 -0.180 0.000 0.954 166 T CB 1.546 70.309 68.868 -0.175 0.000 0.934 166 T HN 0.384 nan 8.240 nan 0.000 0.440 167 V N 2.498 122.343 119.914 -0.115 0.000 2.994 167 V HA 0.685 4.805 4.120 -0.000 0.000 0.318 167 V C 0.567 176.635 176.094 -0.044 0.000 1.085 167 V CA -0.499 61.752 62.300 -0.082 0.000 0.998 167 V CB 2.233 33.981 31.823 -0.125 0.000 1.063 167 V HN 0.956 nan 8.190 nan 0.000 0.447 168 T N 3.659 118.218 114.554 0.009 0.000 2.868 168 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 168 T C -0.642 174.078 174.700 0.034 0.000 1.028 168 T CA -0.142 61.980 62.100 0.038 0.000 1.059 168 T CB 0.368 69.282 68.868 0.077 0.000 0.991 168 T HN 0.546 nan 8.240 nan 0.000 0.531 169 L N 2.230 123.488 121.223 0.057 0.000 2.354 169 L HA 0.749 5.089 4.340 -0.000 0.000 0.264 169 L C -0.420 176.509 176.870 0.098 0.000 1.008 169 L CA -1.254 53.632 54.840 0.076 0.000 0.819 169 L CB 1.858 43.978 42.059 0.101 0.000 1.339 169 L HN 0.792 nan 8.230 nan 0.000 0.420 170 A N 2.490 125.370 122.820 0.101 0.000 2.316 170 A HA 0.263 4.583 4.320 -0.000 0.000 0.311 170 A C 0.666 178.279 177.584 0.048 0.000 1.339 170 A CA -0.431 51.647 52.037 0.068 0.000 0.960 170 A CB 0.784 19.829 19.000 0.075 0.000 1.152 170 A HN 0.841 nan 8.150 nan 0.000 0.547 171 K N 1.568 121.914 120.400 -0.090 0.000 2.127 171 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 171 K C 1.864 178.262 176.600 -0.338 0.000 1.050 171 K CA 2.337 58.346 56.287 -0.463 0.000 0.929 171 K CB 0.004 32.238 32.500 -0.444 0.000 0.715 171 K HN 0.858 nan 8.250 nan 0.000 0.457 172 E N 0.328 120.452 120.200 -0.127 0.000 2.331 172 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 172 E C 1.560 178.152 176.600 -0.014 0.000 1.008 172 E CA 1.008 57.364 56.400 -0.073 0.000 0.843 172 E CB -0.361 29.318 29.700 -0.035 0.000 0.761 172 E HN 0.400 nan 8.360 nan 0.000 0.507 173 L N -0.281 121.007 121.223 0.108 0.000 2.558 173 L HA 0.070 4.410 4.340 -0.000 0.000 0.225 173 L C 2.139 179.223 176.870 0.356 0.000 1.128 173 L CA 0.088 55.052 54.840 0.207 0.000 0.868 173 L CB -0.529 41.686 42.059 0.260 0.000 1.006 173 L HN 0.031 nan 8.230 nan 0.000 0.454 174 Y N 1.465 121.854 120.300 0.147 0.000 2.069 174 Y HA -0.252 4.298 4.550 -0.000 0.000 0.278 174 Y C 0.268 176.279 175.900 0.184 0.000 1.175 174 Y CA 1.201 59.458 58.100 0.263 0.000 1.134 174 Y CB -1.551 37.035 38.460 0.210 0.000 0.965 174 Y HN 0.254 nan 8.280 nan 0.000 0.498 175 P HA -0.206 nan 4.420 nan 0.000 0.215 175 P C 0.692 178.122 177.300 0.215 0.000 1.157 175 P CA 2.079 65.262 63.100 0.139 0.000 0.868 175 P CB -0.286 31.439 31.700 0.041 0.000 0.788 176 H N -0.856 118.315 119.070 0.169 0.000 2.319 176 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 176 H C 2.160 177.591 175.328 0.172 0.000 1.092 176 H CA 0.394 56.538 56.048 0.159 0.000 1.302 176 H CB -0.217 29.645 29.762 0.166 0.000 1.373 176 H HN -0.028 nan 8.280 nan 0.000 0.497 177 L N 1.446 122.881 121.223 0.353 0.000 1.989 177 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 177 L C 2.154 179.171 176.870 0.245 0.000 1.071 177 L CA 1.718 56.726 54.840 0.279 0.000 0.749 177 L CB -0.920 41.325 42.059 0.309 0.000 0.890 177 L HN 0.247 nan 8.230 nan 0.000 0.431 178 K N -0.896 119.642 120.400 0.231 0.000 2.113 178 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 178 K C 2.016 178.672 176.600 0.093 0.000 1.047 178 K CA 1.144 57.485 56.287 0.091 0.000 0.928 178 K CB -0.046 32.421 32.500 -0.055 0.000 0.716 178 K HN 0.190 nan 8.250 nan 0.000 0.446 179 E N 1.190 121.463 120.200 0.122 0.000 2.047 179 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 179 E C 2.008 178.670 176.600 0.103 0.000 0.987 179 E CA 1.337 57.800 56.400 0.105 0.000 0.799 179 E CB -0.013 29.766 29.700 0.132 0.000 0.752 179 E HN 0.173 nan 8.360 nan 0.000 0.449 180 Q N 0.499 120.374 119.800 0.124 0.000 2.124 180 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 180 Q C 2.204 178.260 176.000 0.093 0.000 0.977 180 Q CA 1.478 57.345 55.803 0.107 0.000 0.850 180 Q CB -0.340 28.453 28.738 0.090 0.000 0.901 180 Q HN 0.365 nan 8.270 nan 0.000 0.429 181 I N -0.066 120.567 120.570 0.105 0.000 2.252 181 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 181 I C 2.206 178.456 176.117 0.222 0.000 1.102 181 I CA 0.882 62.282 61.300 0.166 0.000 1.385 181 I CB -0.567 37.539 38.000 0.177 0.000 1.064 181 I HN 0.297 nan 8.210 nan 0.000 0.414 182 A N 1.083 123.975 122.820 0.120 0.000 1.940 182 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 182 A C 2.356 179.956 177.584 0.027 0.000 1.176 182 A CA 1.319 53.385 52.037 0.049 0.000 0.631 182 A CB -0.770 18.241 19.000 0.018 0.000 0.814 182 A HN 0.438 nan 8.150 nan 0.000 0.446 183 L N -0.390 120.861 121.223 0.046 0.000 2.083 183 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 183 L C 2.503 179.387 176.870 0.023 0.000 1.083 183 L CA 2.496 57.331 54.840 -0.008 0.000 0.752 183 L CB -1.256 40.828 42.059 0.042 0.000 0.899 183 L HN 0.388 nan 8.230 nan 0.000 0.433 184 A N -0.023 122.918 122.820 0.201 0.000 1.968 184 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 184 A C 2.219 180.050 177.584 0.412 0.000 1.169 184 A CA 1.510 53.778 52.037 0.386 0.000 0.638 184 A CB -0.394 18.843 19.000 0.395 0.000 0.812 184 A HN 0.418 nan 8.150 nan 0.000 0.446 185 K N 0.443 120.953 120.400 0.183 0.000 2.097 185 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 185 K C 2.068 178.618 176.600 -0.083 0.000 1.049 185 K CA 1.472 57.574 56.287 -0.309 0.000 0.933 185 K CB -0.321 31.878 32.500 -0.501 0.000 0.717 185 K HN 0.483 nan 8.250 nan 0.000 0.442 186 R N -1.001 119.461 120.500 -0.064 0.000 2.070 186 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 186 R C 2.297 178.598 176.300 0.003 0.000 1.137 186 R CA 1.893 57.936 56.100 -0.094 0.000 0.945 186 R CB -0.666 29.508 30.300 -0.210 0.000 0.845 186 R HN 0.234 nan 8.270 nan 0.000 0.430 187 Y N -0.380 119.980 120.300 0.099 0.000 2.207 187 Y HA -0.284 4.266 4.550 -0.000 0.000 0.287 187 Y C 2.195 178.148 175.900 0.089 0.000 1.156 187 Y CA 1.145 59.307 58.100 0.102 0.000 1.182 187 Y CB -0.887 37.672 38.460 0.164 0.000 0.979 187 Y HN 0.203 nan 8.280 nan 0.000 0.521 188 Y N 1.000 121.398 120.300 0.164 0.000 2.163 188 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 188 Y C 2.007 177.902 175.900 -0.009 0.000 1.136 188 Y CA 1.840 59.965 58.100 0.042 0.000 1.147 188 Y CB -0.350 38.098 38.460 -0.020 0.000 0.987 188 Y HN 0.004 nan 8.280 nan 0.000 0.509 189 D N 0.007 120.392 120.400 -0.026 0.000 2.221 189 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 189 D C 2.141 178.395 176.300 -0.076 0.000 0.982 189 D CA 1.126 55.067 54.000 -0.097 0.000 0.857 189 D CB -0.281 40.496 40.800 -0.038 0.000 0.934 189 D HN 0.403 nan 8.370 nan 0.000 0.475 190 R N 0.597 121.068 120.500 -0.047 0.000 2.080 190 R HA -0.067 4.273 4.340 -0.000 0.000 0.222 190 R C 1.069 177.325 176.300 -0.072 0.000 1.107 190 R CA 0.873 56.952 56.100 -0.036 0.000 0.980 190 R CB 0.176 30.494 30.300 0.029 0.000 0.879 190 R HN 0.007 nan 8.270 nan 0.000 0.439 191 D N 1.140 121.429 120.400 -0.185 0.000 2.219 191 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 191 D C 1.978 177.951 176.300 -0.546 0.000 0.970 191 D CA 0.530 54.241 54.000 -0.481 0.000 0.851 191 D CB -0.006 40.298 40.800 -0.827 0.000 0.943 191 D HN 0.267 nan 8.370 nan 0.000 0.488 192 L N 0.330 121.348 121.223 -0.342 0.000 2.079 192 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 192 L C 0.514 177.296 176.870 -0.146 0.000 1.081 192 L CA 1.275 55.994 54.840 -0.202 0.000 0.752 192 L CB -0.245 41.608 42.059 -0.344 0.000 0.896 192 L HN 0.065 nan 8.230 nan 0.000 0.433 193 H N -0.720 118.279 119.070 -0.119 0.000 2.652 193 H HA 0.373 4.929 4.556 -0.000 0.000 0.233 193 H C -0.565 174.740 175.328 -0.039 0.000 1.762 193 H CA -0.127 55.885 56.048 -0.059 0.000 1.285 193 H CB 0.077 29.803 29.762 -0.060 0.000 1.668 193 H HN 0.113 nan 8.280 nan 0.000 0.550 194 Q N 1.522 121.362 119.800 0.066 0.000 2.372 194 Q HA 0.202 4.542 4.340 -0.000 0.000 0.273 194 Q C 1.061 177.121 176.000 0.101 0.000 1.078 194 Q CA -1.003 54.847 55.803 0.079 0.000 0.806 194 Q CB 1.324 30.105 28.738 0.073 0.000 1.332 194 Q HN 0.289 nan 8.270 nan 0.000 0.435 195 K N 1.548 121.998 120.400 0.083 0.000 2.103 195 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 195 K C -0.245 176.410 176.600 0.091 0.000 1.048 195 K CA 1.685 58.014 56.287 0.071 0.000 0.930 195 K CB -0.007 32.526 32.500 0.056 0.000 0.716 195 K HN 0.452 nan 8.250 nan 0.000 0.444 196 N N -0.193 118.583 118.700 0.128 0.000 2.726 196 N HA 0.073 4.813 4.740 -0.000 0.000 0.253 196 N C -2.241 173.406 175.510 0.228 0.000 1.530 196 N CA -0.602 52.533 53.050 0.142 0.000 0.772 196 N CB 0.176 38.724 38.487 0.100 0.000 1.220 196 N HN 0.180 nan 8.380 nan 0.000 0.508 197 Y N 0.633 121.004 120.300 0.119 0.000 2.478 197 Y HA 0.523 5.073 4.550 -0.000 0.000 0.329 197 Y C 1.052 177.095 175.900 0.237 0.000 0.967 197 Y CA -1.144 57.051 58.100 0.159 0.000 1.255 197 Y CB 0.952 39.515 38.460 0.172 0.000 1.103 197 Y HN 0.349 nan 8.280 nan 0.000 0.497 198 G N 3.471 112.177 108.800 -0.157 0.000 3.279 198 G HA2 0.381 4.341 3.960 -0.000 0.000 0.230 198 G HA3 0.381 4.341 3.960 -0.000 0.000 0.230 198 G C 0.775 175.265 174.900 -0.684 0.000 1.230 198 G CA 0.317 45.291 45.100 -0.210 0.000 0.891 198 G HN 1.240 nan 8.290 nan 0.000 0.518 199 G N -1.096 106.953 108.800 -1.252 0.000 2.749 199 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.242 199 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.242 199 G C 0.197 174.673 174.900 -0.708 0.000 1.364 199 G CA -0.290 44.102 45.100 -1.181 0.000 0.888 199 G HN 1.042 nan 8.290 nan 0.000 0.566 200 V N 0.619 120.171 119.914 -0.604 0.000 2.811 200 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 200 V C 0.732 176.662 176.094 -0.273 0.000 1.063 200 V CA 0.400 62.443 62.300 -0.429 0.000 1.088 200 V CB 0.992 32.382 31.823 -0.722 0.000 0.982 200 V HN 1.144 nan 8.190 nan 0.000 0.485 201 W N 6.540 127.699 121.300 -0.234 0.000 2.210 201 W HA 0.475 5.135 4.660 -0.000 0.000 0.330 201 W C -0.720 175.669 176.519 -0.215 0.000 1.334 201 W CA -0.248 56.997 57.345 -0.167 0.000 1.227 201 W CB 0.388 29.837 29.460 -0.019 0.000 1.178 201 W HN 0.512 nan 8.180 nan 0.000 0.560 202 L N 8.143 128.742 121.223 -1.040 0.000 2.333 202 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 202 L C -1.773 174.149 176.870 -1.581 0.000 1.010 202 L CA -2.532 51.704 54.840 -1.008 0.000 0.818 202 L CB 1.518 43.066 42.059 -0.852 0.000 1.306 202 L HN 0.283 nan 8.230 nan 0.000 0.430 203 P HA -0.062 nan 4.420 nan 0.000 0.270 203 P C -0.207 176.817 177.300 -0.461 0.000 1.227 203 P CA -0.215 62.575 63.100 -0.516 0.000 0.788 203 P CB 0.292 31.927 31.700 -0.109 0.000 0.926 204 T N 2.156 116.588 114.554 -0.204 0.000 2.341 204 T HA 0.003 4.353 4.350 -0.000 0.000 0.216 204 T C 0.951 175.551 174.700 -0.166 0.000 1.109 204 T CA 1.069 63.099 62.100 -0.117 0.000 1.555 204 T CB -1.643 67.239 68.868 0.022 0.000 1.075 204 T HN 0.640 nan 8.240 nan 0.000 0.466 205 A N 4.481 127.176 122.820 -0.209 0.000 2.816 205 A HA -0.152 4.168 4.320 -0.000 0.000 0.270 205 A C 1.630 179.049 177.584 -0.275 0.000 1.413 205 A CA 0.981 52.892 52.037 -0.209 0.000 0.866 205 A CB -2.057 16.862 19.000 -0.135 0.000 1.032 205 A HN 0.779 nan 8.150 nan 0.000 0.642 206 L N -0.076 120.934 121.223 -0.354 0.000 2.093 206 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 206 L C 2.662 179.285 176.870 -0.412 0.000 1.085 206 L CA 2.749 57.344 54.840 -0.408 0.000 0.755 206 L CB -0.682 41.090 42.059 -0.477 0.000 0.904 206 L HN 0.906 nan 8.230 nan 0.000 0.435 207 K N -1.095 119.064 120.400 -0.403 0.000 2.280 207 K HA -0.190 4.130 4.320 -0.000 0.000 0.202 207 K C 1.500 177.961 176.600 -0.232 0.000 1.047 207 K CA 1.193 57.282 56.287 -0.330 0.000 0.942 207 K CB -0.038 32.266 32.500 -0.327 0.000 0.739 207 K HN 0.115 nan 8.250 nan 0.000 0.457 208 E N 1.402 121.463 120.200 -0.233 0.000 2.158 208 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 208 E C 1.779 178.253 176.600 -0.211 0.000 0.982 208 E CA 0.974 57.266 56.400 -0.181 0.000 0.823 208 E CB 0.121 29.725 29.700 -0.159 0.000 0.766 208 E HN 0.408 nan 8.360 nan 0.000 0.468 209 K N -0.666 119.538 120.400 -0.327 0.000 2.116 209 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 209 K C -0.156 176.155 176.600 -0.482 0.000 1.052 209 K CA 0.765 56.766 56.287 -0.477 0.000 0.952 209 K CB 0.235 32.295 32.500 -0.732 0.000 0.729 209 K HN 0.153 nan 8.250 nan 0.000 0.446 210 Y N 0.980 121.171 120.300 -0.182 0.000 2.658 210 Y HA 0.254 4.804 4.550 -0.000 0.000 0.362 210 Y C -1.931 173.859 175.900 -0.184 0.000 1.017 210 Y CA -2.247 55.749 58.100 -0.174 0.000 1.134 210 Y CB 1.468 39.787 38.460 -0.236 0.000 1.144 210 Y HN 0.125 nan 8.280 nan 0.000 0.655 211 P HA -0.210 nan 4.420 nan 0.000 0.222 211 P C 0.795 178.133 177.300 0.063 0.000 1.142 211 P CA 1.547 64.644 63.100 -0.005 0.000 0.788 211 P CB 0.555 32.258 31.700 0.005 0.000 0.767 212 N N -0.063 118.683 118.700 0.076 0.000 2.409 212 N HA 0.051 4.791 4.740 -0.000 0.000 0.174 212 N C 1.830 177.398 175.510 0.097 0.000 1.037 212 N CA 0.834 53.971 53.050 0.144 0.000 0.898 212 N CB -0.620 37.933 38.487 0.110 0.000 1.010 212 N HN -0.109 nan 8.380 nan 0.000 0.445 213 A N 1.961 124.740 122.820 -0.068 0.000 1.896 213 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 213 A C -0.335 177.076 177.584 -0.289 0.000 1.206 213 A CA 1.979 53.849 52.037 -0.278 0.000 0.647 213 A CB -1.917 16.651 19.000 -0.720 0.000 0.828 213 A HN 0.424 nan 8.150 nan 0.000 0.455 214 P HA -0.165 nan 4.420 nan 0.000 0.222 214 P C 0.252 177.272 177.300 -0.466 0.000 1.142 214 P CA 1.263 64.033 63.100 -0.551 0.000 0.788 214 P CB -0.287 30.979 31.700 -0.724 0.000 0.767 215 Y N -0.498 119.889 120.300 0.144 0.000 2.555 215 Y HA 0.266 4.816 4.550 -0.000 0.000 0.259 215 Y C 0.895 177.089 175.900 0.490 0.000 1.179 215 Y CA -0.487 57.821 58.100 0.346 0.000 1.230 215 Y CB 0.131 38.705 38.460 0.189 0.000 1.146 215 Y HN -0.049 nan 8.280 nan 0.000 0.526 216 E N 0.184 120.671 120.200 0.479 0.000 2.197 216 E HA 0.071 4.420 4.350 -0.000 0.000 0.281 216 E C 0.119 176.918 176.600 0.331 0.000 0.995 216 E CA -0.536 56.095 56.400 0.385 0.000 0.808 216 E CB 0.961 30.846 29.700 0.309 0.000 1.093 216 E HN 0.136 nan 8.360 nan 0.000 0.394 217 F N 4.790 124.573 119.950 -0.278 0.000 2.095 217 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 217 F C 2.205 177.912 175.800 -0.155 0.000 1.104 217 F CA 1.853 59.443 58.000 -0.682 0.000 1.232 217 F CB -0.040 38.425 39.000 -0.891 0.000 0.987 217 F HN 0.441 nan 8.300 nan 0.000 0.475 218 R N -1.248 119.122 120.500 -0.216 0.000 2.185 218 R HA -0.248 4.092 4.340 -0.000 0.000 0.247 218 R C 1.846 177.907 176.300 -0.398 0.000 1.159 218 R CA 2.102 57.986 56.100 -0.360 0.000 0.988 218 R CB -1.700 28.446 30.300 -0.256 0.000 0.871 218 R HN 0.446 nan 8.270 nan 0.000 0.458 219 W N 0.469 121.642 121.300 -0.213 0.000 3.139 219 W HA 0.141 4.801 4.660 -0.000 0.000 0.260 219 W C 0.202 176.513 176.519 -0.348 0.000 1.312 219 W CA -0.102 57.081 57.345 -0.270 0.000 1.606 219 W CB 0.086 29.395 29.460 -0.251 0.000 1.118 219 W HN 0.105 nan 8.180 nan 0.000 0.675 220 H N -0.717 118.236 119.070 -0.194 0.000 2.707 220 H HA 0.076 4.632 4.556 -0.000 0.000 0.359 220 H C -0.291 174.905 175.328 -0.220 0.000 1.113 220 H CA -0.166 55.783 56.048 -0.165 0.000 1.422 220 H CB 0.109 29.861 29.762 -0.017 0.000 1.443 220 H HN -0.100 nan 8.280 nan 0.000 0.591 221 Y N 1.823 122.167 120.300 0.075 0.000 2.683 221 Y HA -0.148 4.402 4.550 -0.000 0.000 0.340 221 Y C 1.734 177.616 175.900 -0.031 0.000 1.245 221 Y CA 0.021 58.140 58.100 0.031 0.000 1.485 221 Y CB 0.524 39.048 38.460 0.108 0.000 1.328 221 Y HN 0.555 nan 8.280 nan 0.000 0.603 222 L N 1.958 123.197 121.223 0.027 0.000 2.072 222 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 222 L C -0.055 176.602 176.870 -0.354 0.000 1.079 222 L CA 1.231 55.889 54.840 -0.303 0.000 0.752 222 L CB 0.018 41.696 42.059 -0.634 0.000 0.906 222 L HN 0.546 nan 8.230 nan 0.000 0.436 223 F N 1.638 121.677 119.950 0.148 0.000 2.366 223 F HA 0.374 4.900 4.527 -0.000 0.000 0.357 223 F C -2.050 173.829 175.800 0.131 0.000 1.107 223 F CA -2.256 55.814 58.000 0.117 0.000 1.208 223 F CB 0.400 39.426 39.000 0.043 0.000 1.464 223 F HN -0.019 nan 8.300 nan 0.000 0.501 224 P HA 0.184 nan 4.420 nan 0.000 0.278 224 P C -0.299 177.060 177.300 0.098 0.000 1.266 224 P CA -0.358 62.876 63.100 0.223 0.000 0.807 224 P CB 1.598 33.465 31.700 0.278 0.000 1.094 225 S N 0.114 115.777 115.700 -0.063 0.000 2.652 225 S HA 0.236 4.706 4.470 -0.000 0.000 0.270 225 S C 1.257 175.636 174.600 -0.369 0.000 1.243 225 S CA -0.535 57.500 58.200 -0.275 0.000 0.999 225 S CB -0.183 62.751 63.200 -0.444 0.000 0.973 225 S HN 0.438 nan 8.310 nan 0.000 0.544 226 F N -0.024 119.877 119.950 -0.082 0.000 2.293 226 F HA 0.079 4.606 4.527 -0.000 0.000 0.300 226 F C 1.075 176.759 175.800 -0.193 0.000 1.086 226 F CA 0.304 58.233 58.000 -0.120 0.000 1.375 226 F CB -1.051 37.974 39.000 0.040 0.000 1.045 226 F HN 0.784 nan 8.300 nan 0.000 0.516 227 Q N 0.515 120.173 119.800 -0.237 0.000 2.934 227 Q HA 0.702 5.042 4.340 -0.000 0.000 0.219 227 Q C -1.325 174.595 176.000 -0.134 0.000 1.024 227 Q CA -1.069 54.703 55.803 -0.053 0.000 0.928 227 Q CB 1.141 29.920 28.738 0.067 0.000 1.594 227 Q HN 0.235 nan 8.270 nan 0.000 0.485 228 L N 0.031 121.227 121.223 -0.045 0.000 2.333 228 L HA 0.586 4.926 4.340 -0.000 0.000 0.263 228 L C -0.774 176.095 176.870 -0.001 0.000 1.014 228 L CA -0.358 54.483 54.840 0.001 0.000 0.820 228 L CB 2.522 44.619 42.059 0.063 0.000 1.352 228 L HN 0.722 nan 8.230 nan 0.000 0.421 229 S N 0.607 116.322 115.700 0.025 0.000 2.677 229 S HA 0.705 5.175 4.470 -0.000 0.000 0.304 229 S C -1.019 173.602 174.600 0.035 0.000 1.108 229 S CA -0.626 57.573 58.200 -0.001 0.000 0.944 229 S CB 1.847 65.021 63.200 -0.045 0.000 1.127 229 S HN 0.523 nan 8.310 nan 0.000 0.511 230 L N 2.304 123.536 121.223 0.015 0.000 2.337 230 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 230 L C -0.980 175.903 176.870 0.021 0.000 1.018 230 L CA -0.569 54.289 54.840 0.030 0.000 0.876 230 L CB 0.591 42.664 42.059 0.024 0.000 1.236 230 L HN 0.560 nan 8.230 nan 0.000 0.436 231 D N 6.819 127.243 120.400 0.040 0.000 2.451 231 D HA 0.025 4.665 4.640 -0.000 0.000 0.254 231 D C -1.401 174.920 176.300 0.035 0.000 1.204 231 D CA -1.549 52.477 54.000 0.045 0.000 0.896 231 D CB 1.319 42.168 40.800 0.083 0.000 1.136 231 D HN 0.336 nan 8.370 nan 0.000 0.499 232 P HA -0.167 nan 4.420 nan 0.000 0.211 232 P C -0.219 177.097 177.300 0.027 0.000 1.179 232 P CA 0.910 64.020 63.100 0.017 0.000 0.910 232 P CB 0.080 31.783 31.700 0.006 0.000 0.785 233 E N 0.909 121.133 120.200 0.040 0.000 2.417 233 E HA 0.127 4.477 4.350 -0.000 0.000 0.261 233 E C 0.177 176.801 176.600 0.040 0.000 1.000 233 E CA 0.090 56.515 56.400 0.042 0.000 0.919 233 E CB -0.214 29.523 29.700 0.062 0.000 0.955 233 E HN 0.099 nan 8.360 nan 0.000 0.455 234 S N 3.470 119.185 115.700 0.024 0.000 3.530 234 S HA -0.174 4.296 4.470 -0.000 0.000 0.472 234 S C -0.276 174.338 174.600 0.024 0.000 0.818 234 S CA 0.039 58.250 58.200 0.018 0.000 1.367 234 S CB -0.964 62.242 63.200 0.009 0.000 0.912 234 S HN 0.654 nan 8.310 nan 0.000 0.672 235 D N 2.098 122.512 120.400 0.023 0.000 2.999 235 D HA 0.215 4.855 4.640 -0.000 0.000 0.276 235 D C 0.343 176.664 176.300 0.034 0.000 1.481 235 D CA 1.470 55.486 54.000 0.027 0.000 1.095 235 D CB -0.302 40.512 40.800 0.024 0.000 1.165 235 D HN 1.123 nan 8.370 nan 0.000 0.599 236 V N 0.306 120.244 119.914 0.040 0.000 3.178 236 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 236 V C -0.454 175.678 176.094 0.063 0.000 1.262 236 V CA -1.199 61.132 62.300 0.050 0.000 1.030 236 V CB 2.081 33.923 31.823 0.033 0.000 1.074 236 V HN 0.157 nan 8.190 nan 0.000 0.438 237 M N 3.031 122.689 119.600 0.096 0.000 2.404 237 M HA 0.767 5.247 4.480 -0.000 0.000 0.338 237 M C -0.400 176.009 176.300 0.181 0.000 1.150 237 M CA -0.580 54.800 55.300 0.134 0.000 1.016 237 M CB 2.295 34.989 32.600 0.158 0.000 1.672 237 M HN 0.966 nan 8.290 nan 0.000 0.448 238 R N 0.757 121.370 120.500 0.189 0.000 2.764 238 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 238 R C -1.139 175.340 176.300 0.297 0.000 1.014 238 R CA -1.156 55.083 56.100 0.232 0.000 0.904 238 R CB 1.843 32.169 30.300 0.043 0.000 1.236 238 R HN 0.629 nan 8.270 nan 0.000 0.466 239 R N 1.916 122.661 120.500 0.408 0.000 2.408 239 R HA 0.107 4.447 4.340 -0.000 0.000 0.308 239 R C -0.138 176.311 176.300 0.250 0.000 1.210 239 R CA -0.317 55.951 56.100 0.280 0.000 1.115 239 R CB -0.117 30.372 30.300 0.315 0.000 1.127 239 R HN 0.531 nan 8.270 nan 0.000 0.523 240 H N 2.323 121.409 119.070 0.027 0.000 2.801 240 H HA -0.035 4.521 4.556 -0.000 0.000 0.377 240 H C -0.226 174.980 175.328 -0.203 0.000 1.304 240 H CA 0.378 56.358 56.048 -0.115 0.000 1.451 240 H CB 0.639 30.236 29.762 -0.274 0.000 1.474 240 H HN 0.713 nan 8.280 nan 0.000 0.620 241 H N 0.504 119.269 119.070 -0.507 0.000 2.509 241 H HA 0.202 4.758 4.556 -0.000 0.000 0.359 241 H C 0.739 176.041 175.328 -0.044 0.000 1.253 241 H CA -0.816 55.006 56.048 -0.377 0.000 1.373 241 H CB 0.356 29.562 29.762 -0.927 0.000 1.555 241 H HN 0.585 nan 8.280 nan 0.000 0.586 242 M N 0.934 120.641 119.600 0.178 0.000 2.214 242 M HA -0.148 4.332 4.480 -0.000 0.000 0.306 242 M C 0.177 176.543 176.300 0.110 0.000 0.998 242 M CA 0.846 56.201 55.300 0.092 0.000 1.071 242 M CB 0.183 32.819 32.600 0.061 0.000 1.466 242 M HN 0.905 nan 8.290 nan 0.000 0.433 243 N N 1.822 120.525 118.700 0.006 0.000 2.422 243 N HA 0.033 4.773 4.740 -0.000 0.000 0.264 243 N C 0.028 175.557 175.510 0.032 0.000 1.063 243 N CA -0.531 52.515 53.050 -0.007 0.000 0.959 243 N CB 0.865 39.331 38.487 -0.035 0.000 1.087 243 N HN 0.624 nan 8.380 nan 0.000 0.483 244 E N 1.075 121.302 120.200 0.045 0.000 2.023 244 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 244 E C 1.954 178.567 176.600 0.022 0.000 1.003 244 E CA 2.463 58.882 56.400 0.032 0.000 0.809 244 E CB -0.515 29.204 29.700 0.032 0.000 0.755 244 E HN 0.836 nan 8.360 nan 0.000 0.449 245 T N -0.495 114.067 114.554 0.012 0.000 2.685 245 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 245 T C 2.054 176.773 174.700 0.032 0.000 1.034 245 T CA 1.743 63.850 62.100 0.012 0.000 1.149 245 T CB -0.974 67.894 68.868 0.000 0.000 0.860 245 T HN 0.028 nan 8.240 nan 0.000 0.449 246 V N 1.576 121.523 119.914 0.055 0.000 2.343 246 V HA -0.070 4.050 4.120 -0.000 0.000 0.247 246 V C 2.734 178.907 176.094 0.133 0.000 1.051 246 V CA 1.375 63.736 62.300 0.102 0.000 1.036 246 V CB -0.899 31.019 31.823 0.158 0.000 0.654 246 V HN 0.390 nan 8.190 nan 0.000 0.451 247 L N -0.009 121.291 121.223 0.128 0.000 2.056 247 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 247 L C 2.541 179.455 176.870 0.073 0.000 1.078 247 L CA 1.942 56.870 54.840 0.146 0.000 0.749 247 L CB -1.061 41.028 42.059 0.049 0.000 0.901 247 L HN 0.437 nan 8.230 nan 0.000 0.433 248 Q N -0.064 119.761 119.800 0.040 0.000 2.112 248 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 248 Q C 2.024 178.035 176.000 0.017 0.000 0.987 248 Q CA 2.487 58.303 55.803 0.022 0.000 0.858 248 Q CB -0.056 28.687 28.738 0.008 0.000 0.905 248 Q HN 0.634 nan 8.270 nan 0.000 0.420 249 K N -0.381 120.028 120.400 0.015 0.000 2.167 249 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 249 K C 2.088 178.679 176.600 -0.015 0.000 1.052 249 K CA 0.946 57.233 56.287 0.001 0.000 0.956 249 K CB -0.178 32.322 32.500 -0.000 0.000 0.735 249 K HN 0.061 nan 8.250 nan 0.000 0.451 250 A N 1.863 124.670 122.820 -0.022 0.000 1.892 250 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 250 A C 2.408 179.963 177.584 -0.048 0.000 1.188 250 A CA 1.930 53.915 52.037 -0.088 0.000 0.631 250 A CB -0.945 17.968 19.000 -0.146 0.000 0.822 250 A HN 0.237 nan 8.150 nan 0.000 0.447 251 V N -0.540 119.372 119.914 -0.004 0.000 2.667 251 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 251 V C 2.411 178.508 176.094 0.004 0.000 1.065 251 V CA 1.868 64.173 62.300 0.008 0.000 1.083 251 V CB -0.718 31.123 31.823 0.030 0.000 0.692 251 V HN 0.498 nan 8.190 nan 0.000 0.468 252 R N 0.059 120.561 120.500 0.002 0.000 2.062 252 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 252 R C 2.452 178.748 176.300 -0.006 0.000 1.128 252 R CA 1.671 57.773 56.100 0.002 0.000 0.960 252 R CB -0.633 29.668 30.300 0.003 0.000 0.855 252 R HN 0.507 nan 8.270 nan 0.000 0.432 253 R N -0.013 120.478 120.500 -0.016 0.000 2.070 253 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 253 R C 2.377 178.664 176.300 -0.021 0.000 1.138 253 R CA 1.794 57.882 56.100 -0.021 0.000 0.936 253 R CB -0.321 29.959 30.300 -0.033 0.000 0.839 253 R HN 0.107 nan 8.270 nan 0.000 0.429 254 S N 0.706 116.390 115.700 -0.027 0.000 2.402 254 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 254 S C 1.966 176.559 174.600 -0.012 0.000 1.030 254 S CA 1.286 59.474 58.200 -0.021 0.000 1.003 254 S CB -0.197 62.990 63.200 -0.022 0.000 0.813 254 S HN 0.492 nan 8.310 nan 0.000 0.477 255 A N 0.648 123.463 122.820 -0.008 0.000 1.969 255 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 255 A C 2.100 179.680 177.584 -0.005 0.000 1.169 255 A CA 1.652 53.686 52.037 -0.005 0.000 0.635 255 A CB -0.477 18.523 19.000 0.000 0.000 0.810 255 A HN 0.441 nan 8.150 nan 0.000 0.445 256 Q N 0.322 120.118 119.800 -0.006 0.000 2.123 256 Q HA -0.020 4.320 4.340 -0.000 0.000 0.196 256 Q C 0.978 176.974 176.000 -0.006 0.000 0.958 256 Q CA 1.317 57.117 55.803 -0.006 0.000 0.841 256 Q CB -0.194 28.540 28.738 -0.006 0.000 0.915 256 Q HN 0.710 nan 8.270 nan 0.000 0.455 257 E N -0.620 119.575 120.200 -0.008 0.000 2.506 257 E HA 0.065 4.415 4.350 -0.000 0.000 0.210 257 E C 0.116 176.712 176.600 -0.005 0.000 1.325 257 E CA 0.294 56.690 56.400 -0.008 0.000 1.273 257 E CB 0.108 29.801 29.700 -0.011 0.000 1.276 257 E HN 0.406 nan 8.360 nan 0.000 0.442 258 A N -0.451 122.366 122.820 -0.005 0.000 1.757 258 A HA 0.579 4.899 4.320 -0.000 0.000 0.205 258 A C 1.093 178.676 177.584 -0.003 0.000 1.791 258 A CA 0.460 52.495 52.037 -0.003 0.000 1.282 258 A CB 0.712 19.710 19.000 -0.004 0.000 1.297 258 A HN 0.411 nan 8.150 nan 0.000 0.422 259 G N -0.463 108.335 108.800 -0.004 0.000 2.113 259 G HA2 0.302 4.262 3.960 -0.000 0.000 0.082 259 G HA3 0.302 4.262 3.960 -0.000 0.000 0.082 259 G C -0.626 174.271 174.900 -0.004 0.000 1.155 259 G CA -0.215 44.883 45.100 -0.003 0.000 1.241 259 G HN 1.190 nan 8.290 nan 0.000 0.453 260 I N 0.556 121.123 120.570 -0.004 0.000 8.032 260 I HA -0.106 4.064 4.170 -0.000 0.000 0.126 260 I C -0.312 175.802 176.117 -0.005 0.000 1.845 260 I CA 0.655 61.952 61.300 -0.005 0.000 2.048 260 I CB -1.222 36.774 38.000 -0.006 0.000 3.748 260 I HN 0.644 nan 8.210 nan 0.000 0.173 261 E N 6.472 126.669 120.200 -0.005 0.000 2.663 261 E HA 0.224 4.574 4.350 -0.000 0.000 0.240 261 E C 0.802 177.398 176.600 -0.007 0.000 1.227 261 E CA -0.124 56.273 56.400 -0.005 0.000 1.528 261 E CB 0.390 30.087 29.700 -0.005 0.000 1.472 261 E HN 0.607 nan 8.360 nan 0.000 0.433 262 K N -0.364 120.031 120.400 -0.008 0.000 2.447 262 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 262 K C -0.307 176.287 176.600 -0.010 0.000 1.059 262 K CA -0.111 56.168 56.287 -0.013 0.000 1.065 262 K CB 0.864 33.353 32.500 -0.019 0.000 0.885 262 K HN -0.080 nan 8.250 nan 0.000 0.545 263 T N 1.280 115.833 114.554 -0.002 0.000 2.923 263 T HA -0.123 4.227 4.350 -0.000 0.000 0.463 263 T C -0.579 174.130 174.700 0.016 0.000 0.780 263 T CA 0.393 62.498 62.100 0.008 0.000 2.436 263 T CB -1.070 67.804 68.868 0.010 0.000 1.675 263 T HN 0.247 nan 8.240 nan 0.000 0.598 264 V N 3.813 123.738 119.914 0.019 0.000 2.435 264 V HA 0.910 5.030 4.120 -0.000 0.000 0.290 264 V C 0.452 176.580 176.094 0.057 0.000 1.030 264 V CA 0.731 63.049 62.300 0.031 0.000 0.881 264 V CB 2.024 33.855 31.823 0.013 0.000 0.983 264 V HN 1.023 nan 8.190 nan 0.000 0.445 265 T N 2.237 116.858 114.554 0.111 0.000 2.742 265 T HA 0.318 4.668 4.350 -0.000 0.000 0.282 265 T C 1.103 175.909 174.700 0.177 0.000 1.025 265 T CA 0.131 62.309 62.100 0.130 0.000 1.020 265 T CB 0.930 69.877 68.868 0.131 0.000 1.317 265 T HN 0.681 nan 8.240 nan 0.000 0.538 266 C N 1.147 120.530 119.300 0.138 0.000 2.393 266 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 266 C C 2.613 177.746 174.990 0.239 0.000 1.215 266 C CA 1.795 60.896 59.018 0.139 0.000 1.743 266 C CB -2.010 25.775 27.740 0.074 0.000 2.044 266 C HN 1.128 nan 8.230 nan 0.000 0.464 267 H N 0.180 119.306 119.070 0.092 0.000 2.543 267 H HA -0.088 4.468 4.556 -0.000 0.000 0.286 267 H C 1.940 177.411 175.328 0.239 0.000 1.037 267 H CA 1.429 57.569 56.048 0.152 0.000 1.250 267 H CB -0.439 29.422 29.762 0.165 0.000 1.373 267 H HN 0.585 nan 8.280 nan 0.000 0.580 268 T N -1.042 113.636 114.554 0.206 0.000 3.055 268 T HA 0.028 4.378 4.350 -0.000 0.000 0.265 268 T C 1.843 176.618 174.700 0.125 0.000 1.111 268 T CA 0.260 62.381 62.100 0.034 0.000 1.118 268 T CB -0.215 68.637 68.868 -0.026 0.000 0.909 268 T HN 0.402 nan 8.240 nan 0.000 0.501 269 L N -0.062 121.257 121.223 0.161 0.000 2.179 269 L HA 0.232 4.572 4.340 -0.000 0.000 0.208 269 L C 3.131 180.162 176.870 0.269 0.000 1.096 269 L CA 0.799 55.748 54.840 0.181 0.000 0.779 269 L CB -0.352 41.805 42.059 0.164 0.000 0.922 269 L HN 0.222 nan 8.230 nan 0.000 0.443 270 R N -0.994 119.642 120.500 0.226 0.000 2.073 270 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 270 R C 2.401 178.875 176.300 0.290 0.000 1.120 270 R CA 1.042 57.260 56.100 0.197 0.000 0.967 270 R CB -0.132 30.243 30.300 0.125 0.000 0.862 270 R HN 0.380 nan 8.270 nan 0.000 0.436 271 H N -0.377 118.833 119.070 0.233 0.000 2.387 271 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 271 H C 2.105 177.536 175.328 0.172 0.000 1.099 271 H CA 1.908 58.108 56.048 0.253 0.000 1.315 271 H CB 0.196 29.938 29.762 -0.035 0.000 1.380 271 H HN 0.252 nan 8.280 nan 0.000 0.513 272 S N 0.506 116.334 115.700 0.212 0.000 2.383 272 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 272 S C 1.930 176.519 174.600 -0.018 0.000 1.026 272 S CA 0.902 59.065 58.200 -0.061 0.000 0.981 272 S CB -0.448 62.687 63.200 -0.108 0.000 0.818 272 S HN 0.388 nan 8.310 nan 0.000 0.472 273 F N 2.667 122.666 119.950 0.083 0.000 2.095 273 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 273 F C 2.307 178.101 175.800 -0.011 0.000 1.104 273 F CA 1.324 59.298 58.000 -0.043 0.000 1.232 273 F CB -0.641 38.307 39.000 -0.088 0.000 0.987 273 F HN 0.179 nan 8.300 nan 0.000 0.475 274 A N -0.504 122.384 122.820 0.114 0.000 1.898 274 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 274 A C 2.168 179.769 177.584 0.028 0.000 1.181 274 A CA 2.108 54.138 52.037 -0.012 0.000 0.620 274 A CB -1.408 17.657 19.000 0.108 0.000 0.819 274 A HN 0.466 nan 8.150 nan 0.000 0.442 275 T N -0.830 113.798 114.554 0.123 0.000 2.737 275 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 275 T C 1.705 176.511 174.700 0.176 0.000 1.038 275 T CA 1.694 63.881 62.100 0.146 0.000 1.144 275 T CB -0.485 68.470 68.868 0.144 0.000 0.866 275 T HN 0.731 nan 8.240 nan 0.000 0.434 276 H N 0.359 119.462 119.070 0.055 0.000 2.353 276 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 276 H C 2.315 177.598 175.328 -0.075 0.000 1.090 276 H CA 0.763 56.825 56.048 0.023 0.000 1.327 276 H CB -0.133 29.695 29.762 0.110 0.000 1.383 276 H HN 0.191 nan 8.280 nan 0.000 0.508 277 L N 0.470 121.645 121.223 -0.080 0.000 2.042 277 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 277 L C 2.357 179.180 176.870 -0.078 0.000 1.076 277 L CA 0.909 55.644 54.840 -0.175 0.000 0.749 277 L CB -0.264 41.572 42.059 -0.371 0.000 0.893 277 L HN 0.298 nan 8.230 nan 0.000 0.432 278 L N -0.647 120.555 121.223 -0.034 0.000 2.056 278 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 278 L C 2.413 179.294 176.870 0.018 0.000 1.078 278 L CA 1.275 56.116 54.840 0.002 0.000 0.749 278 L CB -0.428 41.656 42.059 0.041 0.000 0.901 278 L HN 0.292 nan 8.230 nan 0.000 0.433 279 E N -0.611 119.615 120.200 0.043 0.000 2.338 279 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 279 E C 1.905 178.508 176.600 0.005 0.000 1.007 279 E CA 0.712 57.132 56.400 0.033 0.000 0.849 279 E CB 0.119 29.850 29.700 0.052 0.000 0.774 279 E HN 0.339 nan 8.360 nan 0.000 0.506 280 V N -0.455 119.456 119.914 -0.006 0.000 3.608 280 V HA 0.133 4.253 4.120 -0.000 0.000 0.269 280 V C 1.441 177.524 176.094 -0.019 0.000 1.245 280 V CA 0.941 63.230 62.300 -0.018 0.000 1.138 280 V CB 0.442 32.248 31.823 -0.029 0.000 0.841 280 V HN 0.481 nan 8.190 nan 0.000 0.451 281 G N -0.088 108.703 108.800 -0.016 0.000 2.192 281 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.193 281 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.193 281 G C 0.375 175.262 174.900 -0.021 0.000 0.999 281 G CA -0.015 45.076 45.100 -0.015 0.000 0.659 281 G HN 0.897 nan 8.290 nan 0.000 0.503 282 A N 0.071 122.871 122.820 -0.034 0.000 2.507 282 A HA 0.491 4.811 4.320 -0.000 0.000 0.235 282 A C 0.342 177.907 177.584 -0.032 0.000 1.070 282 A CA 1.041 53.052 52.037 -0.044 0.000 0.768 282 A CB 0.108 19.063 19.000 -0.076 0.000 1.011 282 A HN 0.576 nan 8.150 nan 0.000 0.502 283 D N 0.390 120.772 120.400 -0.029 0.000 2.341 283 D HA 0.268 4.908 4.640 -0.000 0.000 0.245 283 D C 1.570 177.858 176.300 -0.020 0.000 1.106 283 D CA -0.475 53.514 54.000 -0.019 0.000 0.905 283 D CB 0.406 41.196 40.800 -0.017 0.000 1.202 283 D HN 0.305 nan 8.370 nan 0.000 0.426 284 I N 3.180 123.747 120.570 -0.005 0.000 2.163 284 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 284 I C 2.175 178.287 176.117 -0.009 0.000 1.085 284 I CA 1.424 62.725 61.300 0.002 0.000 1.347 284 I CB -1.516 36.498 38.000 0.023 0.000 1.044 284 I HN 0.618 nan 8.210 nan 0.000 0.408 285 R N 1.004 121.499 120.500 -0.009 0.000 2.152 285 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 285 R C 1.966 178.248 176.300 -0.030 0.000 1.117 285 R CA 1.645 57.736 56.100 -0.014 0.000 0.981 285 R CB -1.311 28.982 30.300 -0.012 0.000 0.870 285 R HN 0.261 nan 8.270 nan 0.000 0.451 286 T N 1.167 115.700 114.554 -0.035 0.000 2.777 286 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 286 T C 1.989 176.653 174.700 -0.059 0.000 1.040 286 T CA 1.404 63.477 62.100 -0.046 0.000 1.141 286 T CB -0.062 68.778 68.868 -0.047 0.000 0.868 286 T HN 0.065 nan 8.240 nan 0.000 0.444 287 V N 1.765 121.636 119.914 -0.071 0.000 2.427 287 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 287 V C 2.632 178.655 176.094 -0.119 0.000 1.051 287 V CA 1.693 63.934 62.300 -0.099 0.000 1.048 287 V CB -0.754 31.008 31.823 -0.101 0.000 0.666 287 V HN 0.505 nan 8.190 nan 0.000 0.456 288 Q N 0.537 120.283 119.800 -0.090 0.000 2.061 288 Q HA -0.301 4.039 4.340 -0.000 0.000 0.204 288 Q C 2.195 178.112 176.000 -0.138 0.000 0.984 288 Q CA 2.481 58.225 55.803 -0.098 0.000 0.846 288 Q CB -0.145 28.590 28.738 -0.006 0.000 0.902 288 Q HN 0.766 nan 8.270 nan 0.000 0.421 289 E N -0.114 120.032 120.200 -0.089 0.000 2.110 289 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 289 E C 2.254 178.794 176.600 -0.100 0.000 0.988 289 E CA 1.049 57.397 56.400 -0.087 0.000 0.804 289 E CB 0.022 29.683 29.700 -0.065 0.000 0.745 289 E HN 0.394 nan 8.360 nan 0.000 0.458 290 Q N 0.300 120.058 119.800 -0.070 0.000 2.119 290 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 290 Q C 2.334 178.273 176.000 -0.103 0.000 0.972 290 Q CA 0.990 56.782 55.803 -0.018 0.000 0.847 290 Q CB -0.041 28.801 28.738 0.173 0.000 0.903 290 Q HN 0.391 nan 8.270 nan 0.000 0.433 291 L N -1.237 119.856 121.223 -0.217 0.000 2.240 291 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 291 L C 1.321 177.971 176.870 -0.367 0.000 1.106 291 L CA 0.813 55.419 54.840 -0.391 0.000 0.793 291 L CB -0.168 41.414 42.059 -0.795 0.000 0.927 291 L HN 0.394 nan 8.230 nan 0.000 0.446 292 G N -1.212 107.412 108.800 -0.293 0.000 2.134 292 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 292 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 292 G C -0.055 174.800 174.900 -0.076 0.000 0.993 292 G CA -0.571 44.432 45.100 -0.161 0.000 0.669 292 G HN 0.295 nan 8.290 nan 0.000 0.519 293 H N 0.943 119.964 119.070 -0.082 0.000 2.764 293 H HA 0.388 4.943 4.556 -0.000 0.000 0.341 293 H C 2.008 177.306 175.328 -0.051 0.000 1.072 293 H CA 0.764 56.771 56.048 -0.068 0.000 1.444 293 H CB 1.346 31.058 29.762 -0.083 0.000 1.458 293 H HN 0.336 nan 8.280 nan 0.000 0.572 294 T N -1.222 113.390 114.554 0.095 0.000 3.023 294 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 294 T C 0.470 175.187 174.700 0.029 0.000 1.093 294 T CA 0.473 62.595 62.100 0.037 0.000 1.129 294 T CB 0.299 69.178 68.868 0.018 0.000 0.899 294 T HN 0.451 nan 8.240 nan 0.000 0.491 295 D N -0.047 120.375 120.400 0.036 0.000 2.879 295 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 295 D C 1.194 177.507 176.300 0.022 0.000 1.171 295 D CA -0.728 53.281 54.000 0.016 0.000 0.868 295 D CB 2.417 43.216 40.800 -0.001 0.000 1.598 295 D HN -0.096 nan 8.370 nan 0.000 0.497 296 V N 4.340 124.268 119.914 0.022 0.000 2.380 296 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 296 V C 2.244 178.347 176.094 0.015 0.000 1.063 296 V CA 1.679 63.996 62.300 0.029 0.000 1.055 296 V CB -0.650 31.185 31.823 0.021 0.000 0.657 296 V HN 0.619 nan 8.190 nan 0.000 0.455 297 K N 0.051 120.451 120.400 -0.001 0.000 2.218 297 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 297 K C 2.171 178.747 176.600 -0.039 0.000 1.046 297 K CA 1.873 58.153 56.287 -0.012 0.000 0.933 297 K CB -0.454 32.038 32.500 -0.014 0.000 0.728 297 K HN 0.551 nan 8.250 nan 0.000 0.454 298 T N 0.349 114.855 114.554 -0.081 0.000 2.851 298 T HA -0.065 4.285 4.350 -0.000 0.000 0.262 298 T C 1.856 176.458 174.700 -0.163 0.000 1.043 298 T CA 1.444 63.428 62.100 -0.194 0.000 1.140 298 T CB -0.146 68.475 68.868 -0.411 0.000 0.872 298 T HN 0.255 nan 8.240 nan 0.000 0.446 299 T N 2.477 117.011 114.554 -0.033 0.000 2.915 299 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 299 T C 1.984 176.769 174.700 0.141 0.000 1.071 299 T CA 0.838 63.021 62.100 0.139 0.000 1.132 299 T CB -0.241 68.733 68.868 0.177 0.000 0.878 299 T HN 0.452 nan 8.240 nan 0.000 0.479 300 Q N 0.327 120.173 119.800 0.076 0.000 2.291 300 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 300 Q C 1.191 177.213 176.000 0.036 0.000 0.976 300 Q CA 0.744 56.592 55.803 0.075 0.000 0.875 300 Q CB -0.310 28.454 28.738 0.044 0.000 0.927 300 Q HN 0.546 nan 8.270 nan 0.000 0.450 301 I N 0.020 120.601 120.570 0.018 0.000 3.784 301 I HA -0.029 4.141 4.170 -0.000 0.000 0.314 301 I C -0.205 175.975 176.117 0.105 0.000 1.401 301 I CA 0.438 61.698 61.300 -0.066 0.000 1.254 301 I CB -0.013 37.953 38.000 -0.058 0.000 1.165 301 I HN 0.153 nan 8.210 nan 0.000 0.420 302 Y N -0.689 119.624 120.300 0.021 0.000 2.888 302 Y HA 0.074 4.624 4.550 -0.000 0.000 0.260 302 Y C 1.339 177.311 175.900 0.120 0.000 1.113 302 Y CA -0.087 58.072 58.100 0.098 0.000 1.237 302 Y CB 1.177 39.693 38.460 0.094 0.000 1.307 302 Y HN 0.043 nan 8.280 nan 0.000 0.580 303 T N -0.278 114.434 114.554 0.264 0.000 3.288 303 T HA 0.262 4.612 4.350 -0.000 0.000 0.293 303 T C -0.516 174.391 174.700 0.346 0.000 1.008 303 T CA 0.055 62.311 62.100 0.261 0.000 0.929 303 T CB -0.270 68.730 68.868 0.220 0.000 1.152 303 T HN 0.105 nan 8.240 nan 0.000 0.517 309 G N 0.131 108.924 108.800 -0.011 0.000 2.660 309 G HA2 0.263 4.223 3.960 -0.000 0.000 0.247 309 G HA3 0.263 4.223 3.960 -0.000 0.000 0.247 309 G C -1.370 173.524 174.900 -0.010 0.000 1.328 309 G CA -0.374 44.721 45.100 -0.009 0.000 0.884 309 G HN 0.918 nan 8.290 nan 0.000 0.531 310 A N -0.504 122.311 122.820 -0.008 0.000 2.310 310 A HA 0.825 5.145 4.320 -0.000 0.000 0.304 310 A C 1.311 178.891 177.584 -0.008 0.000 1.231 310 A CA 0.921 52.953 52.037 -0.008 0.000 0.799 310 A CB 1.117 20.113 19.000 -0.006 0.000 1.162 310 A HN 2.397 nan 8.150 nan 0.000 0.486 311 S N 2.283 117.978 115.700 -0.009 0.000 2.420 311 S HA 0.018 4.488 4.470 -0.000 0.000 0.237 311 S C 1.661 176.258 174.600 -0.005 0.000 1.023 311 S CA 1.462 59.657 58.200 -0.008 0.000 0.991 311 S CB -0.542 62.653 63.200 -0.009 0.000 0.792 311 S HN 2.568 nan 8.310 nan 0.000 0.488 312 G N 0.091 108.888 108.800 -0.005 0.000 2.175 312 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 312 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 312 G C 0.092 174.990 174.900 -0.004 0.000 0.979 312 G CA 0.288 45.385 45.100 -0.004 0.000 0.663 312 G HN 0.901 nan 8.290 nan 0.000 0.533 313 V N 1.710 121.622 119.914 -0.004 0.000 2.356 313 V HA 0.463 4.583 4.120 -0.000 0.000 0.258 313 V C 0.765 176.857 176.094 -0.003 0.000 1.065 313 V CA -0.539 61.759 62.300 -0.003 0.000 0.935 313 V CB 1.135 32.956 31.823 -0.003 0.000 1.061 313 V HN 0.446 nan 8.190 nan 0.000 0.484 314 L N 5.401 126.622 121.223 -0.003 0.000 2.410 314 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 314 L C 0.888 177.757 176.870 -0.002 0.000 1.144 314 L CA 0.938 55.777 54.840 -0.003 0.000 0.863 314 L CB 1.200 43.257 42.059 -0.002 0.000 1.140 314 L HN 0.704 nan 8.230 nan 0.000 0.463 315 S N 5.944 121.643 115.700 -0.002 0.000 2.552 315 S HA 0.170 4.640 4.470 -0.000 0.000 0.289 315 S C -1.511 173.088 174.600 -0.002 0.000 1.304 315 S CA -0.641 57.558 58.200 -0.002 0.000 1.063 315 S CB 0.622 63.820 63.200 -0.002 0.000 0.848 315 S HN 0.679 nan 8.310 nan 0.000 0.499 316 P HA -0.052 nan 4.420 nan 0.000 0.222 316 P C 1.400 178.700 177.300 -0.001 0.000 1.147 316 P CA 0.358 63.457 63.100 -0.001 0.000 0.790 316 P CB 0.084 31.784 31.700 -0.001 0.000 0.780 317 L N -0.609 120.614 121.223 -0.001 0.000 2.093 317 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 317 L C 1.983 178.852 176.870 -0.001 0.000 1.085 317 L CA 1.930 56.769 54.840 -0.001 0.000 0.755 317 L CB -1.220 40.838 42.059 -0.001 0.000 0.904 317 L HN -0.146 nan 8.230 nan 0.000 0.435 318 S N -0.517 115.182 115.700 -0.002 0.000 2.423 318 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 318 S C 1.905 176.504 174.600 -0.002 0.000 1.014 318 S CA 1.083 59.282 58.200 -0.002 0.000 0.965 318 S CB -0.293 62.906 63.200 -0.002 0.000 0.785 318 S HN 0.487 nan 8.310 nan 0.000 0.495 319 R N 0.197 120.696 120.500 -0.002 0.000 2.276 319 R HA 0.283 4.623 4.340 -0.000 0.000 0.196 319 R C 0.711 177.010 176.300 -0.001 0.000 0.961 319 R CA -0.143 55.956 56.100 -0.001 0.000 1.024 319 R CB -0.177 30.122 30.300 -0.001 0.000 0.940 319 R HN 0.309 nan 8.270 nan 0.000 0.480 320 L N 0.000 121.222 121.223 -0.001 0.000 2.949 320 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 320 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 320 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502