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_D 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 IYTHVLDRGA 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 G N 0.603 109.426 108.800 0.039 0.000 2.488 2 G HA2 0.572 4.532 3.960 -0.000 0.000 0.318 2 G HA3 0.572 4.532 3.960 -0.000 0.000 0.318 2 G C -0.246 174.697 174.900 0.072 0.000 1.188 2 G CA 0.044 45.180 45.100 0.061 0.000 0.944 2 G HN 0.516 nan 8.290 nan 0.000 0.495 3 S N -0.559 115.202 115.700 0.102 0.000 2.573 3 S HA 0.029 4.499 4.470 -0.000 0.000 0.277 3 S C 1.062 175.724 174.600 0.103 0.000 1.346 3 S CA -0.069 58.197 58.200 0.110 0.000 1.034 3 S CB 1.227 64.514 63.200 0.145 0.000 0.879 3 S HN 0.669 nan 8.310 nan 0.000 0.528 4 Q N 0.025 119.889 119.800 0.106 0.000 2.291 4 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 4 Q C 1.386 177.468 176.000 0.137 0.000 0.970 4 Q CA 1.121 56.981 55.803 0.095 0.000 0.876 4 Q CB -0.272 28.514 28.738 0.081 0.000 0.935 4 Q HN 0.862 nan 8.270 nan 0.000 0.455 5 F N 0.862 120.827 119.950 0.025 0.000 2.128 5 F HA -0.156 4.371 4.527 -0.000 0.000 0.295 5 F C 1.724 177.538 175.800 0.024 0.000 1.100 5 F CA 0.842 58.861 58.000 0.032 0.000 1.260 5 F CB -0.143 38.886 39.000 0.050 0.000 1.009 5 F HN -0.008 nan 8.300 nan 0.000 0.476 6 L N 0.437 121.636 121.223 -0.041 0.000 2.042 6 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 6 L C 2.551 179.347 176.870 -0.124 0.000 1.076 6 L CA 1.383 56.144 54.840 -0.131 0.000 0.749 6 L CB -1.523 40.547 42.059 0.018 0.000 0.893 6 L HN 0.299 nan 8.230 nan 0.000 0.432 7 L N -0.114 121.079 121.223 -0.049 0.000 2.131 7 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 7 L C 2.695 179.536 176.870 -0.048 0.000 1.092 7 L CA 2.105 56.928 54.840 -0.029 0.000 0.759 7 L CB -0.538 41.524 42.059 0.005 0.000 0.903 7 L HN 0.458 nan 8.230 nan 0.000 0.435 8 S N -1.387 114.262 115.700 -0.085 0.000 2.406 8 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 8 S C 1.947 176.490 174.600 -0.096 0.000 1.020 8 S CA 1.093 59.252 58.200 -0.069 0.000 0.965 8 S CB -0.693 62.476 63.200 -0.053 0.000 0.798 8 S HN 0.240 nan 8.310 nan 0.000 0.488 9 V N 2.585 122.348 119.914 -0.252 0.000 2.307 9 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 9 V C 2.909 179.002 176.094 -0.003 0.000 1.045 9 V CA 2.015 64.195 62.300 -0.201 0.000 1.024 9 V CB -0.900 30.701 31.823 -0.371 0.000 0.651 9 V HN 0.551 nan 8.190 nan 0.000 0.449 10 R N 0.319 120.800 120.500 -0.031 0.000 2.117 10 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 10 R C 2.155 178.473 176.300 0.030 0.000 1.143 10 R CA 2.249 58.353 56.100 0.007 0.000 0.968 10 R CB -0.190 30.106 30.300 -0.007 0.000 0.863 10 R HN 0.652 nan 8.270 nan 0.000 0.444 11 E N -0.614 119.605 120.200 0.031 0.000 2.112 11 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 11 E C 1.710 178.343 176.600 0.056 0.000 0.979 11 E CA 0.956 57.373 56.400 0.028 0.000 0.814 11 E CB -0.207 29.504 29.700 0.017 0.000 0.762 11 E HN 0.331 nan 8.360 nan 0.000 0.460 12 F N 1.475 121.398 119.950 -0.045 0.000 2.095 12 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 12 F C 2.171 177.976 175.800 0.009 0.000 1.104 12 F CA 1.598 59.584 58.000 -0.024 0.000 1.232 12 F CB -0.012 38.966 39.000 -0.036 0.000 0.987 12 F HN -0.074 nan 8.300 nan 0.000 0.475 13 M N -0.263 119.503 119.600 0.277 0.000 2.099 13 M HA -0.253 4.227 4.480 -0.000 0.000 0.262 13 M C 2.222 178.555 176.300 0.055 0.000 1.067 13 M CA 1.798 57.167 55.300 0.115 0.000 1.124 13 M CB -0.718 31.856 32.600 -0.043 0.000 1.353 13 M HN 0.150 nan 8.290 nan 0.000 0.410 14 Q N -0.509 119.298 119.800 0.012 0.000 2.308 14 Q HA -0.152 4.188 4.340 -0.000 0.000 0.209 14 Q C 1.734 177.638 176.000 -0.159 0.000 0.985 14 Q CA 1.659 57.450 55.803 -0.021 0.000 0.881 14 Q CB -0.153 28.576 28.738 -0.015 0.000 0.917 14 Q HN 0.508 nan 8.270 nan 0.000 0.443 15 T N -0.463 113.956 114.554 -0.225 0.000 2.978 15 T HA 0.004 4.354 4.350 -0.000 0.000 0.262 15 T C 1.225 175.595 174.700 -0.551 0.000 1.063 15 T CA 0.623 62.479 62.100 -0.407 0.000 1.140 15 T CB 0.102 68.767 68.868 -0.337 0.000 0.886 15 T HN 0.062 nan 8.240 nan 0.000 0.470 16 R N 0.168 120.517 120.500 -0.252 0.000 2.320 16 R HA 0.222 4.562 4.340 -0.000 0.000 0.211 16 R C -0.396 175.957 176.300 0.089 0.000 0.931 16 R CA -0.113 55.962 56.100 -0.041 0.000 1.071 16 R CB -0.785 29.691 30.300 0.293 0.000 1.025 16 R HN 0.338 nan 8.270 nan 0.000 0.495 17 Y N -3.413 116.968 120.300 0.135 0.000 4.272 17 Y HA -0.320 4.230 4.550 -0.000 0.000 0.232 17 Y C -0.418 175.539 175.900 0.094 0.000 1.149 17 Y CA -0.373 57.794 58.100 0.111 0.000 1.961 17 Y CB -3.061 35.444 38.460 0.075 0.000 1.611 17 Y HN 0.080 nan 8.280 nan 0.000 0.682 18 Y N -0.028 120.315 120.300 0.072 0.000 2.550 18 Y HA 0.331 4.881 4.550 -0.000 0.000 0.343 18 Y C 1.227 177.112 175.900 -0.025 0.000 1.245 18 Y CA -0.136 57.955 58.100 -0.016 0.000 1.462 18 Y CB 0.436 38.823 38.460 -0.122 0.000 1.340 18 Y HN 0.297 nan 8.280 nan 0.000 0.604 19 A N 3.363 126.222 122.820 0.065 0.000 2.483 19 A HA 0.058 4.378 4.320 -0.000 0.000 0.238 19 A C 1.632 179.207 177.584 -0.014 0.000 1.070 19 A CA -0.057 51.980 52.037 -0.000 0.000 0.770 19 A CB 0.132 19.109 19.000 -0.038 0.000 1.008 19 A HN 0.993 nan 8.150 nan 0.000 0.497 20 K N 0.739 121.113 120.400 -0.042 0.000 2.032 20 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 20 K C 1.454 178.030 176.600 -0.040 0.000 1.048 20 K CA 1.790 58.051 56.287 -0.045 0.000 0.927 20 K CB -0.122 32.338 32.500 -0.066 0.000 0.712 20 K HN 0.633 nan 8.250 nan 0.000 0.441 21 K N 0.128 120.504 120.400 -0.040 0.000 2.280 21 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 21 K C 2.015 178.588 176.600 -0.046 0.000 1.047 21 K CA 1.390 57.658 56.287 -0.032 0.000 0.942 21 K CB -0.148 32.337 32.500 -0.025 0.000 0.739 21 K HN 0.296 nan 8.250 nan 0.000 0.457 22 T N 1.722 116.221 114.554 -0.092 0.000 2.770 22 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 22 T C 2.057 176.608 174.700 -0.248 0.000 1.039 22 T CA 0.744 62.710 62.100 -0.225 0.000 1.142 22 T CB -0.078 68.628 68.868 -0.269 0.000 0.868 22 T HN 0.104 nan 8.240 nan 0.000 0.435 23 I N 1.157 121.640 120.570 -0.144 0.000 2.127 23 I HA -0.207 3.962 4.170 -0.000 0.000 0.241 23 I C 2.635 178.751 176.117 -0.001 0.000 1.075 23 I CA 1.530 62.780 61.300 -0.083 0.000 1.334 23 I CB -0.395 37.580 38.000 -0.041 0.000 1.040 23 I HN 0.335 nan 8.210 nan 0.000 0.405 24 E N 0.887 121.087 120.200 -0.000 0.000 2.058 24 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 24 E C 2.284 178.927 176.600 0.070 0.000 0.997 24 E CA 1.444 57.859 56.400 0.026 0.000 0.801 24 E CB -0.271 29.431 29.700 0.004 0.000 0.746 24 E HN 0.552 nan 8.360 nan 0.000 0.450 25 A N 1.042 123.916 122.820 0.091 0.000 1.835 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 25 A C 2.012 179.838 177.584 0.405 0.000 1.199 25 A CA 1.469 53.633 52.037 0.213 0.000 0.615 25 A CB -1.029 18.120 19.000 0.249 0.000 0.838 25 A HN 0.233 nan 8.150 nan 0.000 0.444 26 Y N -0.682 119.704 120.300 0.143 0.000 2.114 26 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 26 Y C 2.333 178.330 175.900 0.161 0.000 1.165 26 Y CA 1.114 59.314 58.100 0.167 0.000 1.148 26 Y CB -1.135 37.331 38.460 0.010 0.000 0.972 26 Y HN 0.212 nan 8.280 nan 0.000 0.504 27 L N -0.524 120.852 121.223 0.254 0.000 2.012 27 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 27 L C 2.649 179.582 176.870 0.105 0.000 1.073 27 L CA 2.092 57.019 54.840 0.145 0.000 0.748 27 L CB -1.322 40.787 42.059 0.083 0.000 0.891 27 L HN 0.360 nan 8.230 nan 0.000 0.431 28 H N -1.716 117.325 119.070 -0.050 0.000 2.353 28 H HA -0.267 4.289 4.556 -0.000 0.000 0.298 28 H C 1.982 177.120 175.328 -0.317 0.000 1.103 28 H CA 2.468 58.369 56.048 -0.245 0.000 1.293 28 H CB -0.319 29.173 29.762 -0.449 0.000 1.372 28 H HN 0.461 nan 8.280 nan 0.000 0.501 29 W N 0.312 121.800 121.300 0.314 0.000 2.584 29 W HA 0.109 4.769 4.660 -0.000 0.000 0.264 29 W C 2.672 179.312 176.519 0.201 0.000 1.264 29 W CA -0.038 57.485 57.345 0.298 0.000 1.306 29 W CB 0.051 29.689 29.460 0.295 0.000 1.110 29 W HN 0.109 nan 8.180 nan 0.000 0.606 30 I N 0.077 120.813 120.570 0.277 0.000 2.333 30 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 30 I C 2.779 179.009 176.117 0.188 0.000 1.106 30 I CA 1.801 63.246 61.300 0.241 0.000 1.411 30 I CB -0.882 37.234 38.000 0.193 0.000 1.082 30 I HN -0.013 nan 8.210 nan 0.000 0.420 31 T N -0.983 113.631 114.554 0.100 0.000 2.821 31 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 31 T C 2.057 176.820 174.700 0.105 0.000 1.046 31 T CA 1.043 63.201 62.100 0.097 0.000 1.139 31 T CB -0.325 68.612 68.868 0.115 0.000 0.871 31 T HN 0.200 nan 8.240 nan 0.000 0.454 32 R N -0.961 119.556 120.500 0.029 0.000 2.115 32 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 32 R C 2.289 178.578 176.300 -0.019 0.000 1.111 32 R CA 1.260 57.417 56.100 0.096 0.000 0.976 32 R CB -0.493 29.898 30.300 0.152 0.000 0.870 32 R HN 0.612 nan 8.270 nan 0.000 0.445 33 Y N 0.739 120.807 120.300 -0.388 0.000 2.163 33 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 33 Y C 1.712 177.405 175.900 -0.346 0.000 1.136 33 Y CA 1.449 58.983 58.100 -0.944 0.000 1.147 33 Y CB -0.295 37.848 38.460 -0.528 0.000 0.987 33 Y HN -0.033 nan 8.280 nan 0.000 0.509 34 I N -0.171 120.238 120.570 -0.269 0.000 2.090 34 I HA -0.368 3.802 4.170 -0.000 0.000 0.236 34 I C 2.169 178.099 176.117 -0.312 0.000 1.064 34 I CA 1.688 62.778 61.300 -0.350 0.000 1.324 34 I CB -0.712 37.122 38.000 -0.277 0.000 1.044 34 I HN 0.286 nan 8.210 nan 0.000 0.399 35 H N -0.393 118.626 119.070 -0.085 0.000 2.566 35 H HA -0.178 4.378 4.556 -0.000 0.000 0.285 35 H C 1.619 176.909 175.328 -0.062 0.000 1.041 35 H CA 1.059 57.072 56.048 -0.058 0.000 1.207 35 H CB -0.245 29.505 29.762 -0.020 0.000 1.353 35 H HN 0.378 nan 8.280 nan 0.000 0.604 36 F N 0.319 120.120 119.950 -0.248 0.000 2.619 36 F HA 0.015 4.542 4.527 -0.000 0.000 0.293 36 F C 1.403 176.910 175.800 -0.487 0.000 1.119 36 F CA 0.551 58.326 58.000 -0.375 0.000 1.445 36 F CB 0.316 39.032 39.000 -0.474 0.000 1.119 36 F HN 0.076 nan 8.300 nan 0.000 0.573 37 H N 1.262 120.133 119.070 -0.331 0.000 2.488 37 H HA 0.293 4.849 4.556 -0.000 0.000 0.294 37 H C -0.368 174.796 175.328 -0.274 0.000 1.088 37 H CA -0.207 55.616 56.048 -0.374 0.000 1.086 37 H CB -1.020 28.531 29.762 -0.352 0.000 1.569 37 H HN 0.302 nan 8.280 nan 0.000 0.548 38 N N 2.778 121.387 118.700 -0.152 0.000 2.608 38 N HA -0.211 4.529 4.740 -0.000 0.000 0.273 38 N C -0.270 175.182 175.510 -0.095 0.000 1.133 38 N CA 0.158 53.151 53.050 -0.096 0.000 0.726 38 N CB -0.250 38.181 38.487 -0.093 0.000 0.890 38 N HN 0.278 nan 8.380 nan 0.000 0.548 39 K N -2.446 117.870 120.400 -0.140 0.000 2.948 39 K HA -0.289 4.031 4.320 -0.000 0.000 0.253 39 K C 0.156 176.674 176.600 -0.136 0.000 0.970 39 K CA 1.266 57.452 56.287 -0.167 0.000 0.716 39 K CB -1.024 31.421 32.500 -0.092 0.000 1.249 39 K HN 0.685 nan 8.250 nan 0.000 0.483 40 K N 1.221 121.536 120.400 -0.142 0.000 2.237 40 K HA 0.068 4.388 4.320 -0.000 0.000 0.270 40 K C -0.038 176.473 176.600 -0.148 0.000 1.015 40 K CA -0.345 55.867 56.287 -0.126 0.000 0.949 40 K CB 0.417 32.837 32.500 -0.132 0.000 0.976 40 K HN 0.154 nan 8.250 nan 0.000 0.472 41 H N 4.386 123.313 119.070 -0.238 0.000 2.886 41 H HA 0.051 4.607 4.556 -0.000 0.000 0.329 41 H C -1.714 173.448 175.328 -0.277 0.000 1.044 41 H CA -1.582 54.272 56.048 -0.324 0.000 1.456 41 H CB 1.220 30.803 29.762 -0.299 0.000 1.464 41 H HN 0.427 nan 8.280 nan 0.000 0.573 42 P HA -0.129 nan 4.420 nan 0.000 0.228 42 P C 1.107 178.195 177.300 -0.353 0.000 1.151 42 P CA 0.929 63.795 63.100 -0.390 0.000 0.770 42 P CB 0.427 31.926 31.700 -0.335 0.000 0.786 43 S N -1.006 114.361 115.700 -0.555 0.000 2.527 43 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 43 S C 1.488 176.079 174.600 -0.015 0.000 0.985 43 S CA 0.176 58.259 58.200 -0.196 0.000 0.921 43 S CB -0.583 62.595 63.200 -0.037 0.000 0.772 43 S HN -0.054 nan 8.310 nan 0.000 0.529 44 L N 0.911 122.120 121.223 -0.024 0.000 2.607 44 L HA 0.463 4.803 4.340 -0.000 0.000 0.228 44 L C 0.566 177.425 176.870 -0.017 0.000 1.123 44 L CA 0.539 55.374 54.840 -0.007 0.000 0.890 44 L CB -0.223 41.825 42.059 -0.018 0.000 1.103 44 L HN 0.324 nan 8.230 nan 0.000 0.468 45 M N -2.042 117.565 119.600 0.012 0.000 2.762 45 M HA 0.671 5.150 4.480 -0.000 0.000 0.306 45 M C 0.464 176.837 176.300 0.122 0.000 1.223 45 M CA -0.421 54.893 55.300 0.023 0.000 0.896 45 M CB 1.990 34.569 32.600 -0.036 0.000 1.684 45 M HN 0.003 nan 8.290 nan 0.000 0.491 46 G N -0.529 108.289 108.800 0.031 0.000 2.871 46 G HA2 0.284 4.244 3.960 -0.000 0.000 0.282 46 G HA3 0.284 4.244 3.960 -0.000 0.000 0.282 46 G C -0.558 174.267 174.900 -0.125 0.000 1.212 46 G CA -0.341 44.713 45.100 -0.076 0.000 0.812 46 G HN 0.588 nan 8.290 nan 0.000 0.547 47 D N 0.049 120.367 120.400 -0.136 0.000 2.126 47 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 47 D C 2.069 178.362 176.300 -0.011 0.000 1.001 47 D CA 1.530 55.473 54.000 -0.096 0.000 0.841 47 D CB -0.092 40.666 40.800 -0.070 0.000 0.949 47 D HN 0.449 nan 8.370 nan 0.000 0.446 48 K N 0.467 120.870 120.400 0.006 0.000 2.034 48 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 48 K C 1.925 178.591 176.600 0.110 0.000 1.051 48 K CA 1.785 58.099 56.287 0.045 0.000 0.931 48 K CB -0.006 32.510 32.500 0.026 0.000 0.715 48 K HN 0.011 nan 8.250 nan 0.000 0.446 49 E N -0.061 120.199 120.200 0.101 0.000 2.106 49 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 49 E C 1.933 178.836 176.600 0.504 0.000 0.984 49 E CA 1.114 57.638 56.400 0.206 0.000 0.806 49 E CB 0.017 29.636 29.700 -0.135 0.000 0.750 49 E HN 0.099 nan 8.360 nan 0.000 0.458 50 V N 0.969 121.084 119.914 0.335 0.000 2.295 50 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 50 V C 2.328 178.586 176.094 0.273 0.000 1.049 50 V CA 2.121 64.595 62.300 0.291 0.000 1.024 50 V CB -0.426 31.376 31.823 -0.035 0.000 0.648 50 V HN 0.289 nan 8.190 nan 0.000 0.447 51 E N -0.006 120.294 120.200 0.166 0.000 2.110 51 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 51 E C 2.183 178.890 176.600 0.179 0.000 0.988 51 E CA 1.482 57.955 56.400 0.122 0.000 0.804 51 E CB -0.054 29.691 29.700 0.075 0.000 0.745 51 E HN 0.704 nan 8.360 nan 0.000 0.458 52 E N -0.419 119.949 120.200 0.280 0.000 2.110 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 52 E C 1.768 178.595 176.600 0.378 0.000 0.988 52 E CA 0.911 57.518 56.400 0.345 0.000 0.804 52 E CB -0.170 29.800 29.700 0.450 0.000 0.745 52 E HN 0.284 nan 8.360 nan 0.000 0.458 53 F N 1.197 121.283 119.950 0.226 0.000 2.128 53 F HA -0.135 4.392 4.527 -0.000 0.000 0.295 53 F C 1.835 177.620 175.800 -0.025 0.000 1.100 53 F CA 0.848 58.808 58.000 -0.067 0.000 1.260 53 F CB -0.263 38.864 39.000 0.211 0.000 1.009 53 F HN -0.069 nan 8.300 nan 0.000 0.476 54 L N 0.463 121.623 121.223 -0.104 0.000 2.012 54 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 54 L C 2.533 179.282 176.870 -0.202 0.000 1.073 54 L CA 2.374 57.062 54.840 -0.253 0.000 0.748 54 L CB -1.720 40.276 42.059 -0.105 0.000 0.891 54 L HN 0.157 nan 8.230 nan 0.000 0.431 55 T N -1.737 112.783 114.554 -0.057 0.000 2.759 55 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 55 T C 1.719 176.401 174.700 -0.031 0.000 1.042 55 T CA 1.604 63.690 62.100 -0.022 0.000 1.140 55 T CB -0.473 68.429 68.868 0.057 0.000 0.864 55 T HN 0.361 nan 8.240 nan 0.000 0.455 56 Y N 2.028 122.224 120.300 -0.172 0.000 2.145 56 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 56 Y C 1.951 177.707 175.900 -0.241 0.000 1.145 56 Y CA 1.035 59.019 58.100 -0.193 0.000 1.148 56 Y CB -0.718 37.486 38.460 -0.427 0.000 0.981 56 Y HN 0.132 nan 8.280 nan 0.000 0.507 57 L N -0.016 120.834 121.223 -0.620 0.000 2.012 57 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 57 L C 2.834 179.464 176.870 -0.400 0.000 1.073 57 L CA 1.272 55.737 54.840 -0.625 0.000 0.748 57 L CB -1.199 40.497 42.059 -0.604 0.000 0.891 57 L HN 0.376 nan 8.230 nan 0.000 0.431 58 A N -0.326 122.318 122.820 -0.292 0.000 1.835 58 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 58 A C 1.631 179.122 177.584 -0.154 0.000 1.199 58 A CA 1.732 53.655 52.037 -0.189 0.000 0.615 58 A CB -0.832 18.087 19.000 -0.136 0.000 0.838 58 A HN 0.166 nan 8.150 nan 0.000 0.444 59 V N 0.510 120.347 119.914 -0.128 0.000 3.781 59 V HA 0.183 4.303 4.120 -0.000 0.000 0.271 59 V C 0.472 176.497 176.094 -0.115 0.000 0.951 59 V CA 0.070 62.322 62.300 -0.081 0.000 0.896 59 V CB 0.495 32.303 31.823 -0.024 0.000 1.224 59 V HN 0.827 nan 8.190 nan 0.000 0.403 60 Q N 0.904 120.668 119.800 -0.059 0.000 3.910 60 Q HA -0.004 4.336 4.340 -0.000 0.000 0.382 60 Q C 0.290 176.144 176.000 -0.244 0.000 1.094 60 Q CA 1.253 57.012 55.803 -0.074 0.000 1.335 60 Q CB -1.096 27.660 28.738 0.030 0.000 0.996 60 Q HN 1.520 nan 8.270 nan 0.000 0.454 61 G N 2.602 111.261 108.800 -0.236 0.000 3.845 61 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.198 61 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.198 61 G C -0.248 174.545 174.900 -0.178 0.000 0.890 61 G CA -0.220 44.690 45.100 -0.316 0.000 0.885 61 G HN 0.364 nan 8.290 nan 0.000 0.407 62 K N 0.278 120.584 120.400 -0.157 0.000 3.012 62 K HA -0.152 4.168 4.320 -0.000 0.000 0.259 62 K C 0.532 177.073 176.600 -0.098 0.000 0.989 62 K CA 0.843 57.068 56.287 -0.103 0.000 0.728 62 K CB -2.183 30.278 32.500 -0.064 0.000 1.260 62 K HN 0.601 nan 8.250 nan 0.000 0.480 63 V N 0.373 120.207 119.914 -0.134 0.000 3.133 63 V HA 0.404 4.524 4.120 -0.000 0.000 0.305 63 V C 0.909 176.938 176.094 -0.108 0.000 1.084 63 V CA 0.059 62.290 62.300 -0.115 0.000 1.089 63 V CB 1.501 33.225 31.823 -0.165 0.000 1.073 63 V HN 0.506 nan 8.190 nan 0.000 0.477 64 A N 2.349 125.116 122.820 -0.089 0.000 2.340 64 A HA 0.373 4.693 4.320 -0.000 0.000 0.268 64 A C 1.482 179.005 177.584 -0.101 0.000 1.100 64 A CA 0.568 52.559 52.037 -0.077 0.000 0.803 64 A CB 0.665 19.633 19.000 -0.053 0.000 1.043 64 A HN 1.104 nan 8.150 nan 0.000 0.488 65 T N 0.721 115.227 114.554 -0.080 0.000 2.721 65 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 65 T C 1.662 176.305 174.700 -0.096 0.000 1.038 65 T CA 2.439 64.491 62.100 -0.079 0.000 1.145 65 T CB -0.407 68.437 68.868 -0.040 0.000 0.858 65 T HN 0.696 nan 8.240 nan 0.000 0.459 66 K N -0.135 120.215 120.400 -0.083 0.000 2.103 66 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 66 K C 2.706 179.228 176.600 -0.130 0.000 1.052 66 K CA 1.685 57.920 56.287 -0.087 0.000 0.945 66 K CB -0.336 32.131 32.500 -0.056 0.000 0.722 66 K HN 0.603 nan 8.250 nan 0.000 0.443 67 T N -0.920 113.544 114.554 -0.151 0.000 2.904 67 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 67 T C 1.879 176.300 174.700 -0.465 0.000 1.059 67 T CA 0.973 62.926 62.100 -0.244 0.000 1.137 67 T CB 0.040 68.814 68.868 -0.156 0.000 0.879 67 T HN 0.179 nan 8.240 nan 0.000 0.467 68 Q N 0.066 119.649 119.800 -0.362 0.000 2.230 68 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 68 Q C 2.418 178.219 176.000 -0.332 0.000 0.963 68 Q CA 1.300 56.859 55.803 -0.406 0.000 0.866 68 Q CB -0.342 28.224 28.738 -0.286 0.000 0.931 68 Q HN 0.609 nan 8.270 nan 0.000 0.452 69 S N 0.070 115.626 115.700 -0.239 0.000 2.406 69 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 69 S C 1.765 176.256 174.600 -0.181 0.000 1.020 69 S CA 0.563 58.662 58.200 -0.168 0.000 0.965 69 S CB -0.094 63.036 63.200 -0.115 0.000 0.798 69 S HN 0.421 nan 8.310 nan 0.000 0.488 70 L N 1.832 122.915 121.223 -0.235 0.000 2.109 70 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 70 L C 2.421 179.109 176.870 -0.305 0.000 1.086 70 L CA 1.853 56.584 54.840 -0.181 0.000 0.760 70 L CB -1.264 40.727 42.059 -0.113 0.000 0.910 70 L HN 0.288 nan 8.230 nan 0.000 0.437 71 A N -0.407 122.043 122.820 -0.618 0.000 1.883 71 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 71 A C 2.231 179.709 177.584 -0.177 0.000 1.186 71 A CA 1.927 53.663 52.037 -0.502 0.000 0.624 71 A CB -1.083 17.532 19.000 -0.641 0.000 0.822 71 A HN 0.465 nan 8.150 nan 0.000 0.444 72 L N 0.014 121.123 121.223 -0.189 0.000 2.131 72 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 72 L C 1.615 178.417 176.870 -0.112 0.000 1.092 72 L CA 2.063 56.832 54.840 -0.118 0.000 0.759 72 L CB -1.299 40.699 42.059 -0.102 0.000 0.903 72 L HN 0.353 nan 8.230 nan 0.000 0.435 73 N N -0.114 118.507 118.700 -0.132 0.000 2.188 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 73 N C 1.896 177.190 175.510 -0.360 0.000 1.018 73 N CA 1.448 54.420 53.050 -0.129 0.000 0.858 73 N CB -0.066 38.404 38.487 -0.027 0.000 0.989 73 N HN 0.321 nan 8.380 nan 0.000 0.426 74 S N 1.456 116.865 115.700 -0.486 0.000 2.344 74 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 74 S C 2.161 176.637 174.600 -0.207 0.000 1.033 74 S CA 0.712 58.512 58.200 -0.666 0.000 1.017 74 S CB -0.449 62.663 63.200 -0.146 0.000 0.941 74 S HN 0.241 nan 8.310 nan 0.000 0.430 75 L N 1.447 122.619 121.223 -0.086 0.000 2.079 75 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 75 L C 2.526 179.445 176.870 0.082 0.000 1.081 75 L CA 1.012 55.840 54.840 -0.020 0.000 0.752 75 L CB -0.851 41.104 42.059 -0.173 0.000 0.896 75 L HN 0.271 nan 8.230 nan 0.000 0.433 76 S N -0.241 115.464 115.700 0.009 0.000 2.382 76 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 76 S C 1.744 176.425 174.600 0.134 0.000 1.027 76 S CA 1.332 59.566 58.200 0.056 0.000 0.991 76 S CB -0.325 62.896 63.200 0.035 0.000 0.823 76 S HN 0.415 nan 8.310 nan 0.000 0.469 77 F N 2.319 122.245 119.950 -0.040 0.000 2.128 77 F HA 0.011 4.537 4.527 -0.000 0.000 0.295 77 F C 1.840 177.627 175.800 -0.021 0.000 1.100 77 F CA 0.814 58.824 58.000 0.017 0.000 1.260 77 F CB -0.581 38.448 39.000 0.048 0.000 1.009 77 F HN 0.153 nan 8.300 nan 0.000 0.476 78 L N -0.319 120.863 121.223 -0.068 0.000 2.189 78 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 78 L C 1.390 178.031 176.870 -0.381 0.000 1.097 78 L CA 1.997 56.679 54.840 -0.263 0.000 0.764 78 L CB -1.118 40.884 42.059 -0.095 0.000 0.900 78 L HN 0.311 nan 8.230 nan 0.000 0.436 79 Y N -1.853 118.329 120.300 -0.196 0.000 2.507 79 Y HA 0.094 4.644 4.550 -0.000 0.000 0.263 79 Y C 2.407 178.219 175.900 -0.148 0.000 1.093 79 Y CA 0.403 58.414 58.100 -0.149 0.000 1.285 79 Y CB -0.024 38.380 38.460 -0.094 0.000 1.115 79 Y HN 0.023 nan 8.280 nan 0.000 0.533 80 K N 0.717 121.108 120.400 -0.015 0.000 2.067 80 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 80 K C 1.258 177.794 176.600 -0.107 0.000 1.048 80 K CA 1.282 57.561 56.287 -0.014 0.000 0.954 80 K CB 0.228 32.762 32.500 0.056 0.000 0.737 80 K HN 0.194 nan 8.250 nan 0.000 0.444 81 E N 0.747 120.760 120.200 -0.311 0.000 2.023 81 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 81 E C 0.595 176.885 176.600 -0.517 0.000 0.964 81 E CA 0.462 56.643 56.400 -0.365 0.000 0.845 81 E CB -0.117 29.221 29.700 -0.603 0.000 0.813 81 E HN 0.180 nan 8.360 nan 0.000 0.476 82 I N 1.385 121.385 120.570 -0.951 0.000 2.754 82 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 82 I C -0.314 175.544 176.117 -0.430 0.000 1.166 82 I CA -0.371 60.448 61.300 -0.801 0.000 1.417 82 I CB 0.088 37.572 38.000 -0.860 0.000 1.382 82 I HN 0.141 nan 8.210 nan 0.000 0.588 83 L N 5.297 126.364 121.223 -0.260 0.000 3.546 83 L HA -0.184 4.156 4.340 -0.000 0.000 0.668 83 L C 0.306 177.106 176.870 -0.118 0.000 1.139 83 L CA 0.446 55.180 54.840 -0.176 0.000 1.122 83 L CB -1.602 40.283 42.059 -0.290 0.000 1.545 83 L HN 0.600 nan 8.230 nan 0.000 0.851 84 K N 0.853 121.213 120.400 -0.066 0.000 2.597 84 K HA 0.117 4.437 4.320 -0.000 0.000 0.228 84 K C 0.732 177.338 176.600 0.011 0.000 1.138 84 K CA 0.701 56.974 56.287 -0.023 0.000 1.185 84 K CB -1.069 31.431 32.500 -0.000 0.000 1.195 84 K HN 0.666 nan 8.250 nan 0.000 0.237 85 T N -1.171 113.405 114.554 0.037 0.000 3.298 85 T HA 0.182 4.532 4.350 -0.000 0.000 0.318 85 T C -2.441 172.338 174.700 0.133 0.000 1.165 85 T CA -1.704 60.444 62.100 0.081 0.000 1.557 85 T CB 1.420 70.348 68.868 0.099 0.000 0.898 85 T HN 0.062 nan 8.240 nan 0.000 0.585 86 P HA 0.091 nan 4.420 nan 0.000 0.267 86 P C 0.181 177.484 177.300 0.004 0.000 1.195 86 P CA -0.372 62.766 63.100 0.063 0.000 0.773 86 P CB 1.169 32.894 31.700 0.041 0.000 0.837 87 L N 1.153 122.340 121.223 -0.059 0.000 2.482 87 L HA 0.244 4.583 4.340 -0.000 0.000 0.242 87 L C 1.496 178.321 176.870 -0.076 0.000 1.210 87 L CA 0.105 54.853 54.840 -0.153 0.000 0.819 87 L CB 0.218 42.139 42.059 -0.231 0.000 1.203 87 L HN 0.435 nan 8.230 nan 0.000 0.495 88 S N 0.080 115.732 115.700 -0.079 0.000 2.949 88 S HA 0.390 4.860 4.470 -0.000 0.000 0.246 88 S C -0.340 174.238 174.600 -0.036 0.000 0.899 88 S CA -0.491 57.684 58.200 -0.041 0.000 1.091 88 S CB -0.078 63.104 63.200 -0.031 0.000 1.199 88 S HN 0.335 nan 8.310 nan 0.000 0.507 89 L N 1.752 122.947 121.223 -0.045 0.000 2.466 89 L HA 0.512 4.852 4.340 -0.000 0.000 0.257 89 L C 0.057 176.921 176.870 -0.010 0.000 1.189 89 L CA -0.440 54.381 54.840 -0.031 0.000 0.813 89 L CB 0.531 42.565 42.059 -0.041 0.000 1.118 89 L HN 0.248 nan 8.230 nan 0.000 0.471 90 E N 2.834 123.033 120.200 -0.003 0.000 2.101 90 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 90 E C -0.275 176.339 176.600 0.024 0.000 0.897 90 E CA -0.270 56.136 56.400 0.011 0.000 0.744 90 E CB 1.173 30.873 29.700 -0.001 0.000 1.140 90 E HN 0.398 nan 8.360 nan 0.000 0.419 91 I N 2.658 123.264 120.570 0.059 0.000 2.553 91 I HA -0.010 4.160 4.170 -0.000 0.000 0.295 91 I C 1.223 177.436 176.117 0.161 0.000 1.128 91 I CA -0.022 61.343 61.300 0.109 0.000 2.128 91 I CB -0.296 37.787 38.000 0.137 0.000 1.543 91 I HN -0.020 nan 8.210 nan 0.000 0.970 92 R N 4.932 125.447 120.500 0.025 0.000 4.886 92 R HA 0.045 4.384 4.340 -0.000 0.000 0.181 92 R C 0.092 176.295 176.300 -0.162 0.000 1.989 92 R CA -0.266 55.766 56.100 -0.113 0.000 1.623 92 R CB -0.911 29.327 30.300 -0.103 0.000 1.383 92 R HN 0.395 nan 8.270 nan 0.000 0.847 93 F N -0.970 118.961 119.950 -0.032 0.000 2.640 93 F HA -0.042 4.485 4.527 -0.000 0.000 0.329 93 F C 1.256 177.037 175.800 -0.031 0.000 1.224 93 F CA -0.128 57.850 58.000 -0.036 0.000 1.373 93 F CB 0.399 39.378 39.000 -0.035 0.000 1.129 93 F HN 0.092 nan 8.300 nan 0.000 0.610 94 Q N 0.021 119.899 119.800 0.130 0.000 2.353 94 Q HA 0.191 4.531 4.340 -0.000 0.000 0.226 94 Q C -0.516 175.564 176.000 0.134 0.000 0.741 94 Q CA 0.089 55.901 55.803 0.015 0.000 0.934 94 Q CB 0.274 28.995 28.738 -0.028 0.000 1.292 94 Q HN 0.788 nan 8.270 nan 0.000 0.481 95 R N -0.398 120.187 120.500 0.142 0.000 2.445 95 R HA 0.824 5.164 4.340 -0.000 0.000 0.308 95 R C -0.916 175.437 176.300 0.089 0.000 0.961 95 R CA -0.472 55.683 56.100 0.093 0.000 0.862 95 R CB 1.951 32.273 30.300 0.036 0.000 1.144 95 R HN -0.097 nan 8.270 nan 0.000 0.447 96 S N 2.501 118.240 115.700 0.065 0.000 2.422 96 S HA 0.100 4.570 4.470 -0.000 0.000 0.308 96 S C -0.178 174.418 174.600 -0.006 0.000 1.097 96 S CA -0.757 57.459 58.200 0.026 0.000 1.099 96 S CB 1.083 64.305 63.200 0.037 0.000 0.976 96 S HN 0.572 nan 8.310 nan 0.000 0.471 97 Q N 3.859 123.642 119.800 -0.028 0.000 2.336 97 Q HA 0.180 4.520 4.340 -0.000 0.000 0.231 97 Q C 0.425 176.397 176.000 -0.047 0.000 0.900 97 Q CA 0.335 56.114 55.803 -0.040 0.000 0.966 97 Q CB -0.613 28.092 28.738 -0.055 0.000 1.219 97 Q HN 0.649 nan 8.270 nan 0.000 0.412 98 L N -0.994 120.206 121.223 -0.040 0.000 2.966 98 L HA 0.232 4.572 4.340 -0.000 0.000 0.262 98 L C 0.399 177.246 176.870 -0.039 0.000 1.165 98 L CA -0.198 54.617 54.840 -0.043 0.000 0.978 98 L CB 0.682 42.716 42.059 -0.042 0.000 1.337 98 L HN 0.017 nan 8.230 nan 0.000 0.563 99 E N 2.368 122.550 120.200 -0.031 0.000 1.985 99 E HA 0.090 4.440 4.350 -0.000 0.000 0.268 99 E C -0.066 176.516 176.600 -0.031 0.000 1.219 99 E CA -0.025 56.358 56.400 -0.028 0.000 0.942 99 E CB 0.171 29.860 29.700 -0.020 0.000 1.045 99 E HN -0.032 nan 8.360 nan 0.000 0.413 100 R N 2.804 123.277 120.500 -0.045 0.000 2.707 100 R HA 0.232 4.572 4.340 -0.000 0.000 0.270 100 R C 0.247 176.520 176.300 -0.044 0.000 1.083 100 R CA -0.278 55.793 56.100 -0.048 0.000 1.182 100 R CB 0.155 30.404 30.300 -0.085 0.000 1.084 100 R HN 0.421 nan 8.270 nan 0.000 0.528 101 K N 1.058 121.441 120.400 -0.028 0.000 2.258 101 K HA 0.173 4.493 4.320 -0.000 0.000 0.264 101 K C 0.040 176.600 176.600 -0.066 0.000 1.007 101 K CA -0.213 56.061 56.287 -0.021 0.000 0.941 101 K CB 0.387 32.902 32.500 0.025 0.000 0.966 101 K HN 0.279 nan 8.250 nan 0.000 0.480 102 L N 4.961 126.154 121.223 -0.050 0.000 2.325 102 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 102 L C -1.611 175.202 176.870 -0.096 0.000 1.089 102 L CA -1.960 52.837 54.840 -0.072 0.000 0.836 102 L CB 0.188 42.232 42.059 -0.025 0.000 1.184 102 L HN 0.460 nan 8.230 nan 0.000 0.444 103 P HA 0.023 nan 4.420 nan 0.000 0.267 103 P C -0.754 176.515 177.300 -0.051 0.000 1.200 103 P CA -0.120 62.802 63.100 -0.298 0.000 0.772 103 P CB 1.512 32.947 31.700 -0.442 0.000 0.855 104 V N 3.839 123.796 119.914 0.071 0.000 2.409 104 V HA 0.216 4.336 4.120 -0.000 0.000 0.290 104 V C 0.486 176.672 176.094 0.153 0.000 1.017 104 V CA -0.680 61.683 62.300 0.105 0.000 0.841 104 V CB 1.790 33.673 31.823 0.100 0.000 1.003 104 V HN 0.537 nan 8.190 nan 0.000 0.426 105 V N 4.445 124.427 119.914 0.113 0.000 2.850 105 V HA 0.706 4.826 4.120 -0.000 0.000 0.315 105 V C -0.371 175.765 176.094 0.071 0.000 1.064 105 V CA -0.818 61.535 62.300 0.089 0.000 0.979 105 V CB 1.917 33.767 31.823 0.046 0.000 1.039 105 V HN 0.612 nan 8.190 nan 0.000 0.452 106 L N 3.040 124.288 121.223 0.042 0.000 2.343 106 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 106 L C 0.963 177.916 176.870 0.138 0.000 1.056 106 L CA -0.350 54.520 54.840 0.049 0.000 0.804 106 L CB 1.929 43.979 42.059 -0.014 0.000 1.203 106 L HN 1.038 nan 8.230 nan 0.000 0.440 107 T N -1.125 113.489 114.554 0.100 0.000 2.860 107 T HA 0.149 4.499 4.350 -0.000 0.000 0.299 107 T C 1.187 175.924 174.700 0.061 0.000 1.045 107 T CA -0.446 61.709 62.100 0.092 0.000 1.071 107 T CB 0.756 69.642 68.868 0.030 0.000 0.985 107 T HN 0.577 nan 8.240 nan 0.000 0.537 108 R N 0.770 121.241 120.500 -0.048 0.000 2.159 108 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 108 R C 1.915 178.187 176.300 -0.046 0.000 1.131 108 R CA 1.819 57.876 56.100 -0.072 0.000 0.982 108 R CB -0.480 29.727 30.300 -0.155 0.000 0.868 108 R HN 0.844 nan 8.270 nan 0.000 0.453 109 D N 0.796 121.175 120.400 -0.036 0.000 2.123 109 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 109 D C 1.477 177.761 176.300 -0.026 0.000 0.976 109 D CA 1.084 55.069 54.000 -0.026 0.000 0.831 109 D CB 0.176 40.965 40.800 -0.018 0.000 0.974 109 D HN 0.226 nan 8.370 nan 0.000 0.469 110 E N -0.285 119.902 120.200 -0.022 0.000 2.204 110 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 110 E C 2.182 178.749 176.600 -0.056 0.000 0.990 110 E CA 0.484 56.868 56.400 -0.026 0.000 0.821 110 E CB 0.059 29.752 29.700 -0.011 0.000 0.750 110 E HN 0.450 nan 8.360 nan 0.000 0.477 111 I N 0.535 121.049 120.570 -0.093 0.000 2.286 111 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 111 I C 2.477 178.526 176.117 -0.113 0.000 1.104 111 I CA 0.813 62.008 61.300 -0.174 0.000 1.397 111 I CB -0.059 37.712 38.000 -0.381 0.000 1.072 111 I HN 0.021 nan 8.210 nan 0.000 0.417 112 R N 0.282 120.740 120.500 -0.070 0.000 2.081 112 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 112 R C 2.398 178.685 176.300 -0.022 0.000 1.131 112 R CA 1.363 57.444 56.100 -0.031 0.000 0.960 112 R CB -0.320 29.971 30.300 -0.016 0.000 0.856 112 R HN 0.197 nan 8.270 nan 0.000 0.436 113 R N 0.702 121.188 120.500 -0.023 0.000 2.127 113 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 113 R C 2.115 178.408 176.300 -0.013 0.000 1.134 113 R CA 1.137 57.229 56.100 -0.013 0.000 0.975 113 R CB -0.234 30.058 30.300 -0.013 0.000 0.865 113 R HN 0.130 nan 8.270 nan 0.000 0.447 114 L N 0.194 121.401 121.223 -0.026 0.000 2.068 114 L HA 0.005 4.345 4.340 -0.000 0.000 0.204 114 L C 1.768 178.633 176.870 -0.009 0.000 1.076 114 L CA 1.583 56.409 54.840 -0.023 0.000 0.753 114 L CB -0.353 41.679 42.059 -0.045 0.000 0.910 114 L HN 0.214 nan 8.230 nan 0.000 0.439 115 L N -0.487 120.728 121.223 -0.014 0.000 2.261 115 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 115 L C 2.402 179.287 176.870 0.024 0.000 1.114 115 L CA 1.101 55.946 54.840 0.009 0.000 0.777 115 L CB -0.603 41.461 42.059 0.009 0.000 0.910 115 L HN 0.419 nan 8.230 nan 0.000 0.440 116 E N 0.255 120.465 120.200 0.017 0.000 2.106 116 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 116 E C 2.212 178.830 176.600 0.030 0.000 0.984 116 E CA 1.051 57.466 56.400 0.024 0.000 0.806 116 E CB 0.073 29.783 29.700 0.017 0.000 0.750 116 E HN 0.527 nan 8.360 nan 0.000 0.458 117 I N 0.769 121.356 120.570 0.027 0.000 2.852 117 I HA -0.054 4.116 4.170 -0.000 0.000 0.264 117 I C 0.502 176.649 176.117 0.049 0.000 1.179 117 I CA 0.029 61.349 61.300 0.033 0.000 1.480 117 I CB 0.464 38.479 38.000 0.025 0.000 1.111 117 I HN -0.143 nan 8.210 nan 0.000 0.441 118 V N 3.942 123.889 119.914 0.054 0.000 2.434 118 V HA -0.105 4.015 4.120 -0.000 0.000 0.281 118 V C 0.015 176.171 176.094 0.103 0.000 1.005 118 V CA -0.109 62.242 62.300 0.084 0.000 1.089 118 V CB -0.602 31.265 31.823 0.074 0.000 0.978 118 V HN 0.419 nan 8.190 nan 0.000 0.474 119 D N 6.998 127.465 120.400 0.113 0.000 2.361 119 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 119 D C -2.367 173.995 176.300 0.102 0.000 1.200 119 D CA -1.243 52.807 54.000 0.083 0.000 0.915 119 D CB -0.015 40.810 40.800 0.041 0.000 1.170 119 D HN 0.296 nan 8.370 nan 0.000 0.444 120 P HA -0.035 nan 4.420 nan 0.000 0.272 120 P C -0.277 177.083 177.300 0.100 0.000 1.243 120 P CA 0.257 63.421 63.100 0.106 0.000 0.803 120 P CB 0.168 31.916 31.700 0.079 0.000 0.974 121 K N -1.894 118.593 120.400 0.146 0.000 2.971 121 K HA -0.271 4.049 4.320 -0.000 0.000 0.265 121 K C 0.216 176.968 176.600 0.254 0.000 1.052 121 K CA 1.876 58.267 56.287 0.173 0.000 0.780 121 K CB -2.909 29.664 32.500 0.121 0.000 1.214 121 K HN 0.521 nan 8.250 nan 0.000 0.478 122 H N -1.157 117.990 119.070 0.128 0.000 3.899 122 H HA 0.182 4.738 4.556 -0.000 0.000 0.260 122 H C 1.271 176.636 175.328 0.061 0.000 1.122 122 H CA 0.862 56.960 56.048 0.083 0.000 1.165 122 H CB 0.355 30.158 29.762 0.068 0.000 1.503 122 H HN 0.583 nan 8.280 nan 0.000 0.671 123 Q N 0.009 119.941 119.800 0.221 0.000 2.408 123 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 123 Q C 1.508 177.584 176.000 0.127 0.000 0.919 123 Q CA 0.383 56.269 55.803 0.139 0.000 0.932 123 Q CB 0.283 29.097 28.738 0.126 0.000 1.058 123 Q HN 0.178 nan 8.270 nan 0.000 0.517 124 L N 2.769 124.113 121.223 0.201 0.000 2.005 124 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 124 L C -0.789 176.167 176.870 0.144 0.000 1.072 124 L CA 1.642 56.620 54.840 0.231 0.000 0.744 124 L CB -1.047 41.252 42.059 0.400 0.000 0.895 124 L HN 0.081 nan 8.230 nan 0.000 0.433 125 P HA -0.149 nan 4.420 nan 0.000 0.219 125 P C 2.160 179.360 177.300 -0.166 0.000 1.150 125 P CA 1.622 64.548 63.100 -0.290 0.000 0.814 125 P CB 0.050 31.328 31.700 -0.703 0.000 0.787 126 I N 0.007 120.524 120.570 -0.089 0.000 2.353 126 I HA -0.153 4.016 4.170 -0.000 0.000 0.248 126 I C 2.399 178.513 176.117 -0.004 0.000 1.119 126 I CA 1.371 62.635 61.300 -0.061 0.000 1.417 126 I CB -0.360 37.616 38.000 -0.039 0.000 1.078 126 I HN -0.103 nan 8.210 nan 0.000 0.421 127 K N 0.480 120.896 120.400 0.027 0.000 2.362 127 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 127 K C 1.931 178.554 176.600 0.038 0.000 1.046 127 K CA 0.854 57.180 56.287 0.065 0.000 0.952 127 K CB 0.083 32.611 32.500 0.047 0.000 0.753 127 K HN 0.333 nan 8.250 nan 0.000 0.466 128 L N 0.468 121.687 121.223 -0.007 0.000 2.209 128 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 128 L C 1.985 178.777 176.870 -0.129 0.000 1.094 128 L CA 0.562 55.369 54.840 -0.054 0.000 0.790 128 L CB -0.175 41.864 42.059 -0.033 0.000 0.932 128 L HN 0.172 nan 8.230 nan 0.000 0.447 129 L N -1.355 119.802 121.223 -0.109 0.000 2.017 129 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 129 L C 2.570 179.372 176.870 -0.112 0.000 1.073 129 L CA 1.554 56.309 54.840 -0.140 0.000 0.745 129 L CB -0.658 41.340 42.059 -0.101 0.000 0.894 129 L HN 0.254 nan 8.230 nan 0.000 0.432 130 Y N 0.651 120.877 120.300 -0.122 0.000 2.314 130 Y HA 0.049 4.599 4.550 -0.000 0.000 0.294 130 Y C 2.281 178.195 175.900 0.023 0.000 1.119 130 Y CA 0.993 59.069 58.100 -0.041 0.000 1.179 130 Y CB -0.456 38.007 38.460 0.005 0.000 1.025 130 Y HN 0.002 nan 8.280 nan 0.000 0.541 131 G N -1.461 107.256 108.800 -0.139 0.000 2.484 131 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 131 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 131 G C 1.245 176.027 174.900 -0.198 0.000 1.130 131 G CA 1.021 46.016 45.100 -0.175 0.000 0.784 131 G HN 0.385 nan 8.290 nan 0.000 0.543 132 S N -1.051 114.395 115.700 -0.423 0.000 2.847 132 S HA 0.383 4.853 4.470 -0.000 0.000 0.254 132 S C 1.501 175.353 174.600 -1.246 0.000 1.039 132 S CA 0.363 58.194 58.200 -0.615 0.000 1.113 132 S CB 0.830 63.840 63.200 -0.317 0.000 1.092 132 S HN 1.020 nan 8.310 nan 0.000 0.620 133 G N 2.276 110.164 108.800 -1.520 0.000 2.200 133 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.267 133 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.267 133 G C 0.166 174.680 174.900 -0.644 0.000 0.993 133 G CA 0.379 44.676 45.100 -1.338 0.000 0.701 133 G HN 0.500 nan 8.290 nan 0.000 0.524 134 L N -0.644 120.291 121.223 -0.481 0.000 2.492 134 L HA 0.209 4.549 4.340 -0.000 0.000 0.280 134 L C 1.540 178.260 176.870 -0.250 0.000 1.240 134 L CA 0.028 54.681 54.840 -0.311 0.000 0.831 134 L CB 0.229 42.144 42.059 -0.241 0.000 1.100 134 L HN 0.197 nan 8.230 nan 0.000 0.505 135 R N 0.627 121.009 120.500 -0.197 0.000 2.459 135 R HA 0.104 4.444 4.340 -0.000 0.000 0.281 135 R C 0.922 177.141 176.300 -0.135 0.000 1.050 135 R CA -0.769 55.241 56.100 -0.150 0.000 1.055 135 R CB 0.976 31.211 30.300 -0.107 0.000 1.045 135 R HN 0.439 nan 8.270 nan 0.000 0.495 136 L N 2.919 124.084 121.223 -0.097 0.000 1.991 136 L HA -0.298 4.042 4.340 -0.000 0.000 0.221 136 L C 1.682 178.444 176.870 -0.179 0.000 1.079 136 L CA 2.112 56.874 54.840 -0.130 0.000 0.778 136 L CB -0.270 41.737 42.059 -0.087 0.000 0.893 136 L HN 0.692 nan 8.230 nan 0.000 0.437 137 M N -0.912 118.598 119.600 -0.151 0.000 2.476 137 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 137 M C 2.044 178.216 176.300 -0.214 0.000 1.079 137 M CA 1.113 56.290 55.300 -0.205 0.000 1.104 137 M CB -1.117 31.397 32.600 -0.143 0.000 1.409 137 M HN 0.436 nan 8.290 nan 0.000 0.467 138 E N -0.808 119.297 120.200 -0.159 0.000 2.208 138 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 138 E C 2.202 178.711 176.600 -0.150 0.000 0.988 138 E CA 0.925 57.247 56.400 -0.131 0.000 0.828 138 E CB -0.151 29.481 29.700 -0.114 0.000 0.763 138 E HN 0.507 nan 8.360 nan 0.000 0.478 139 C N 0.791 119.975 119.300 -0.194 0.000 2.476 139 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 139 C C 2.487 177.322 174.990 -0.258 0.000 1.274 139 C CA 0.452 59.348 59.018 -0.204 0.000 1.713 139 C CB -0.459 27.119 27.740 -0.269 0.000 2.039 139 C HN 0.367 nan 8.230 nan 0.000 0.484 140 M N 0.472 119.831 119.600 -0.402 0.000 2.213 140 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 140 M C 1.860 177.723 176.300 -0.729 0.000 1.062 140 M CA 1.453 56.392 55.300 -0.601 0.000 1.105 140 M CB -1.187 30.906 32.600 -0.844 0.000 1.385 140 M HN 0.438 nan 8.290 nan 0.000 0.417 141 R N -0.127 120.033 120.500 -0.566 0.000 2.391 141 R HA 0.335 4.675 4.340 -0.000 0.000 0.249 141 R C 0.205 176.395 176.300 -0.183 0.000 0.957 141 R CA -0.252 55.536 56.100 -0.519 0.000 1.093 141 R CB -0.055 30.064 30.300 -0.302 0.000 1.156 141 R HN 0.274 nan 8.270 nan 0.000 0.526 142 L N 1.445 122.624 121.223 -0.072 0.000 2.467 142 L HA 0.116 4.456 4.340 -0.000 0.000 0.270 142 L C 0.513 177.456 176.870 0.122 0.000 1.205 142 L CA 0.401 55.276 54.840 0.059 0.000 0.828 142 L CB 0.453 42.581 42.059 0.116 0.000 1.101 142 L HN 0.075 nan 8.230 nan 0.000 0.479 143 R N 1.131 121.682 120.500 0.086 0.000 2.740 143 R HA 0.298 4.638 4.340 -0.000 0.000 0.282 143 R C 0.839 177.069 176.300 -0.117 0.000 0.969 143 R CA -0.891 55.233 56.100 0.041 0.000 0.918 143 R CB 1.890 32.203 30.300 0.021 0.000 1.175 143 R HN 0.354 nan 8.270 nan 0.000 0.464 144 V N 1.712 121.491 119.914 -0.224 0.000 2.250 144 V HA -0.390 3.730 4.120 -0.000 0.000 0.253 144 V C 2.418 178.372 176.094 -0.234 0.000 1.065 144 V CA 2.385 64.510 62.300 -0.291 0.000 1.039 144 V CB -0.582 30.888 31.823 -0.589 0.000 0.647 144 V HN 0.844 nan 8.190 nan 0.000 0.446 145 Q N -0.422 119.193 119.800 -0.308 0.000 2.217 145 Q HA -0.299 4.041 4.340 -0.000 0.000 0.209 145 Q C 1.801 177.687 176.000 -0.190 0.000 0.988 145 Q CA 2.126 57.748 55.803 -0.301 0.000 0.878 145 Q CB -0.206 28.210 28.738 -0.537 0.000 0.909 145 Q HN 0.709 nan 8.270 nan 0.000 0.424 146 D N 0.052 120.370 120.400 -0.136 0.000 2.219 146 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 146 D C 0.069 176.303 176.300 -0.110 0.000 0.970 146 D CA 0.590 54.569 54.000 -0.035 0.000 0.851 146 D CB -0.034 40.788 40.800 0.036 0.000 0.943 146 D HN 0.234 nan 8.370 nan 0.000 0.488 147 I N 1.758 122.214 120.570 -0.190 0.000 2.452 147 I HA -0.000 4.170 4.170 -0.000 0.000 0.287 147 I C 0.387 176.235 176.117 -0.449 0.000 1.079 147 I CA -0.166 60.916 61.300 -0.363 0.000 1.387 147 I CB 0.630 38.331 38.000 -0.498 0.000 1.404 147 I HN -0.253 nan 8.210 nan 0.000 0.522 148 D N 6.463 126.607 120.400 -0.426 0.000 2.460 148 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 148 D C 0.482 176.572 176.300 -0.350 0.000 1.079 148 D CA -0.302 53.539 54.000 -0.266 0.000 0.864 148 D CB 0.551 41.308 40.800 -0.072 0.000 1.048 148 D HN 0.306 nan 8.370 nan 0.000 0.523 149 F N 1.237 121.080 119.950 -0.178 0.000 2.456 149 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 149 F C 2.046 177.798 175.800 -0.080 0.000 1.104 149 F CA 0.110 57.893 58.000 -0.361 0.000 1.435 149 F CB 0.226 38.915 39.000 -0.518 0.000 1.078 149 F HN 0.269 nan 8.300 nan 0.000 0.546 150 D N -0.481 120.006 120.400 0.144 0.000 2.097 150 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 150 D C 1.323 177.566 176.300 -0.096 0.000 0.984 150 D CA 1.633 55.653 54.000 0.034 0.000 0.826 150 D CB -0.378 40.450 40.800 0.047 0.000 0.973 150 D HN 0.338 nan 8.370 nan 0.000 0.460 151 Y N 0.011 120.340 120.300 0.050 0.000 2.485 151 Y HA 0.337 4.887 4.550 -0.000 0.000 0.260 151 Y C 1.195 177.129 175.900 0.056 0.000 1.173 151 Y CA -0.194 57.931 58.100 0.041 0.000 1.252 151 Y CB 0.518 38.981 38.460 0.005 0.000 1.123 151 Y HN -0.076 nan 8.280 nan 0.000 0.524 152 G N 1.317 110.246 108.800 0.215 0.000 2.363 152 G HA2 0.040 4.000 3.960 -0.000 0.000 0.286 152 G HA3 0.040 4.000 3.960 -0.000 0.000 0.286 152 G C -0.078 174.888 174.900 0.110 0.000 0.975 152 G CA 0.351 45.590 45.100 0.232 0.000 1.309 152 G HN 0.723 nan 8.290 nan 0.000 0.491 153 A N 0.552 123.385 122.820 0.023 0.000 2.599 153 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 153 A C -0.662 176.859 177.584 -0.106 0.000 1.101 153 A CA -0.673 51.346 52.037 -0.031 0.000 0.674 153 A CB 1.235 20.223 19.000 -0.021 0.000 1.277 153 A HN 0.969 nan 8.150 nan 0.000 0.419 154 I N 0.248 120.748 120.570 -0.116 0.000 2.608 154 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 154 I C -0.141 175.889 176.117 -0.146 0.000 1.049 154 I CA -0.599 60.620 61.300 -0.134 0.000 1.063 154 I CB 2.258 40.185 38.000 -0.122 0.000 1.248 154 I HN 0.646 nan 8.210 nan 0.000 0.424 155 R N 5.373 125.792 120.500 -0.135 0.000 2.294 155 R HA 0.586 4.926 4.340 -0.000 0.000 0.319 155 R C -1.010 175.180 176.300 -0.184 0.000 0.984 155 R CA -0.722 55.235 56.100 -0.238 0.000 0.861 155 R CB 1.420 31.560 30.300 -0.266 0.000 1.104 155 R HN 0.379 nan 8.270 nan 0.000 0.451 156 I N 2.978 123.378 120.570 -0.284 0.000 2.362 156 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 156 I C -0.279 175.710 176.117 -0.214 0.000 0.994 156 I CA -0.656 60.554 61.300 -0.150 0.000 1.158 156 I CB 1.277 39.189 38.000 -0.146 0.000 1.315 156 I HN 0.544 nan 8.210 nan 0.000 0.451 157 W N 6.166 127.452 121.300 -0.023 0.000 2.288 157 W HA 0.334 4.994 4.660 -0.000 0.000 0.325 157 W C -0.157 176.369 176.519 0.013 0.000 1.019 157 W CA -0.467 56.882 57.345 0.006 0.000 1.403 157 W CB 1.416 30.901 29.460 0.042 0.000 1.226 157 W HN 0.423 nan 8.180 nan 0.000 0.391 158 Q N 1.757 121.629 119.800 0.119 0.000 2.293 158 Q HA 0.481 4.821 4.340 -0.000 0.000 0.261 158 Q C 0.557 176.621 176.000 0.107 0.000 0.960 158 Q CA -0.159 55.695 55.803 0.085 0.000 0.882 158 Q CB 2.206 30.953 28.738 0.016 0.000 1.275 158 Q HN 0.700 nan 8.270 nan 0.000 0.445 159 G N 2.374 111.235 108.800 0.102 0.000 2.916 159 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.533 159 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.533 159 G C -0.173 174.804 174.900 0.128 0.000 1.516 159 G CA 0.027 45.182 45.100 0.092 0.000 0.944 159 G HN 0.548 nan 8.290 nan 0.000 0.555 160 K N 0.165 120.623 120.400 0.097 0.000 2.863 160 K HA 0.613 4.933 4.320 -0.000 0.000 0.304 160 K C 1.900 178.560 176.600 0.101 0.000 1.015 160 K CA 1.411 57.755 56.287 0.095 0.000 1.093 160 K CB -0.503 32.028 32.500 0.051 0.000 1.345 160 K HN 2.406 nan 8.250 nan 0.000 0.500 161 G N -1.035 107.812 108.800 0.078 0.000 2.168 161 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.263 161 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.263 161 G C 0.885 175.857 174.900 0.119 0.000 0.977 161 G CA 0.887 46.033 45.100 0.077 0.000 0.659 161 G HN 1.526 nan 8.290 nan 0.000 0.533 162 G N -0.639 108.271 108.800 0.183 0.000 2.160 162 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 162 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 162 G C 0.271 175.372 174.900 0.335 0.000 1.008 162 G CA 1.413 46.697 45.100 0.307 0.000 0.724 162 G HN 1.370 nan 8.290 nan 0.000 0.514 163 K N 0.601 121.135 120.400 0.224 0.000 2.368 163 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 163 K C 0.872 177.435 176.600 -0.061 0.000 1.035 163 K CA 0.405 56.739 56.287 0.079 0.000 0.973 163 K CB -0.009 32.524 32.500 0.054 0.000 0.957 163 K HN 0.761 nan 8.250 nan 0.000 0.474 164 N N 1.921 120.453 118.700 -0.281 0.000 3.316 164 N HA 0.471 5.211 4.740 -0.000 0.000 0.300 164 N C -1.641 173.627 175.510 -0.403 0.000 1.567 164 N CA -1.227 51.454 53.050 -0.615 0.000 0.821 164 N CB 1.489 39.130 38.487 -1.409 0.000 1.748 164 N HN 0.458 nan 8.380 nan 0.000 0.603 165 R N -0.249 119.978 120.500 -0.454 0.000 2.664 165 R HA 0.270 4.610 4.340 -0.000 0.000 0.260 165 R C -2.033 174.084 176.300 -0.305 0.000 1.062 165 R CA -0.380 55.543 56.100 -0.295 0.000 0.902 165 R CB 2.102 32.273 30.300 -0.216 0.000 1.258 165 R HN 0.755 nan 8.270 nan 0.000 0.465 166 T N 3.513 117.930 114.554 -0.228 0.000 2.791 166 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 166 T C 0.092 174.707 174.700 -0.141 0.000 0.999 166 T CA -0.537 61.443 62.100 -0.200 0.000 0.952 166 T CB 1.109 69.868 68.868 -0.183 0.000 0.938 166 T HN 0.429 nan 8.240 nan 0.000 0.444 167 V N 1.565 121.397 119.914 -0.137 0.000 3.096 167 V HA 0.748 4.868 4.120 -0.000 0.000 0.319 167 V C 0.581 176.635 176.094 -0.066 0.000 1.082 167 V CA -0.730 61.508 62.300 -0.103 0.000 1.022 167 V CB 1.528 33.256 31.823 -0.158 0.000 1.103 167 V HN 0.714 nan 8.190 nan 0.000 0.455 168 T N 2.145 116.689 114.554 -0.018 0.000 2.860 168 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 168 T C -0.636 174.057 174.700 -0.012 0.000 1.045 168 T CA -0.206 61.900 62.100 0.009 0.000 1.071 168 T CB 0.186 69.088 68.868 0.057 0.000 0.985 168 T HN 0.785 nan 8.240 nan 0.000 0.537 169 L N 3.047 124.277 121.223 0.011 0.000 2.438 169 L HA 0.673 5.013 4.340 -0.000 0.000 0.270 169 L C -0.238 176.655 176.870 0.039 0.000 0.972 169 L CA -1.081 53.771 54.840 0.020 0.000 0.831 169 L CB 1.510 43.592 42.059 0.038 0.000 1.273 169 L HN 0.801 nan 8.230 nan 0.000 0.405 170 A N 4.549 127.380 122.820 0.019 0.000 2.491 170 A HA 0.206 4.526 4.320 -0.000 0.000 0.261 170 A C 0.909 178.471 177.584 -0.036 0.000 1.101 170 A CA -0.146 51.885 52.037 -0.010 0.000 0.772 170 A CB 0.164 19.158 19.000 -0.011 0.000 1.043 170 A HN 0.871 nan 8.150 nan 0.000 0.501 171 K N 2.277 122.571 120.400 -0.177 0.000 2.283 171 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 171 K C 1.023 177.393 176.600 -0.384 0.000 1.048 171 K CA 1.379 57.331 56.287 -0.559 0.000 0.948 171 K CB 0.079 32.213 32.500 -0.610 0.000 0.742 171 K HN 0.963 nan 8.250 nan 0.000 0.458 172 E N 0.998 121.103 120.200 -0.158 0.000 2.461 172 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 172 E C 0.762 177.354 176.600 -0.012 0.000 1.129 172 E CA 0.328 56.683 56.400 -0.075 0.000 0.902 172 E CB 0.040 29.711 29.700 -0.049 0.000 0.963 172 E HN 0.100 nan 8.360 nan 0.000 0.503 173 L N -0.391 120.863 121.223 0.050 0.000 2.966 173 L HA 0.200 4.540 4.340 -0.000 0.000 0.262 173 L C 1.250 178.351 176.870 0.385 0.000 1.165 173 L CA -0.008 54.916 54.840 0.139 0.000 0.978 173 L CB -0.233 41.889 42.059 0.104 0.000 1.337 173 L HN 0.197 nan 8.230 nan 0.000 0.563 174 Y N 1.567 121.985 120.300 0.196 0.000 2.097 174 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 174 Y C -0.049 175.991 175.900 0.233 0.000 1.152 174 Y CA 1.170 59.452 58.100 0.302 0.000 1.136 174 Y CB -1.246 37.367 38.460 0.255 0.000 0.975 174 Y HN 0.217 nan 8.280 nan 0.000 0.498 175 P HA -0.198 nan 4.420 nan 0.000 0.215 175 P C 0.616 178.046 177.300 0.218 0.000 1.153 175 P CA 2.033 65.262 63.100 0.215 0.000 0.853 175 P CB -0.150 31.661 31.700 0.186 0.000 0.788 176 H N -0.687 118.473 119.070 0.149 0.000 2.353 176 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 176 H C 2.003 177.413 175.328 0.136 0.000 1.090 176 H CA 1.133 57.262 56.048 0.134 0.000 1.327 176 H CB -1.024 28.825 29.762 0.145 0.000 1.383 176 H HN -0.004 nan 8.280 nan 0.000 0.508 177 L N 0.522 121.939 121.223 0.322 0.000 2.046 177 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 177 L C 2.131 179.119 176.870 0.196 0.000 1.077 177 L CA 1.573 56.566 54.840 0.256 0.000 0.747 177 L CB -0.332 41.941 42.059 0.357 0.000 0.896 177 L HN 0.114 nan 8.230 nan 0.000 0.432 178 K N -0.134 120.355 120.400 0.149 0.000 2.057 178 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 178 K C 1.964 178.578 176.600 0.024 0.000 1.049 178 K CA 1.376 57.667 56.287 0.008 0.000 0.931 178 K CB -0.285 32.164 32.500 -0.085 0.000 0.714 178 K HN 0.491 nan 8.250 nan 0.000 0.440 179 E N 0.605 120.824 120.200 0.033 0.000 2.110 179 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 179 E C 2.201 178.820 176.600 0.033 0.000 0.988 179 E CA 0.793 57.202 56.400 0.014 0.000 0.804 179 E CB 0.069 29.761 29.700 -0.014 0.000 0.745 179 E HN 0.219 nan 8.360 nan 0.000 0.458 180 Q N 0.533 120.357 119.800 0.039 0.000 2.046 180 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 180 Q C 2.511 178.526 176.000 0.026 0.000 0.975 180 Q CA 1.164 56.967 55.803 -0.000 0.000 0.836 180 Q CB -0.280 28.385 28.738 -0.121 0.000 0.896 180 Q HN 0.511 nan 8.270 nan 0.000 0.428 181 I N -2.101 118.502 120.570 0.055 0.000 2.335 181 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 181 I C 2.121 178.389 176.117 0.251 0.000 1.129 181 I CA 1.447 62.840 61.300 0.154 0.000 1.402 181 I CB -0.488 37.611 38.000 0.164 0.000 1.069 181 I HN -0.063 nan 8.210 nan 0.000 0.424 182 A N 2.014 124.902 122.820 0.113 0.000 1.855 182 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 182 A C 2.278 179.899 177.584 0.063 0.000 1.191 182 A CA 1.675 53.742 52.037 0.049 0.000 0.613 182 A CB -1.025 17.978 19.000 0.004 0.000 0.829 182 A HN 0.500 nan 8.150 nan 0.000 0.442 183 L N -0.110 121.161 121.223 0.080 0.000 2.187 183 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 183 L C 2.415 179.434 176.870 0.248 0.000 1.100 183 L CA 2.056 56.961 54.840 0.109 0.000 0.765 183 L CB -0.713 41.416 42.059 0.116 0.000 0.904 183 L HN 0.351 nan 8.230 nan 0.000 0.437 184 A N -0.849 122.136 122.820 0.275 0.000 1.897 184 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 184 A C 2.441 180.330 177.584 0.509 0.000 1.181 184 A CA 1.492 53.779 52.037 0.416 0.000 0.620 184 A CB -0.471 18.748 19.000 0.365 0.000 0.821 184 A HN 0.452 nan 8.150 nan 0.000 0.443 185 K N -0.478 120.065 120.400 0.238 0.000 2.217 185 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 185 K C 2.198 178.761 176.600 -0.061 0.000 1.051 185 K CA 0.857 56.974 56.287 -0.284 0.000 0.952 185 K CB -0.108 31.893 32.500 -0.831 0.000 0.736 185 K HN 0.433 nan 8.250 nan 0.000 0.453 186 R N -0.587 119.904 120.500 -0.016 0.000 2.152 186 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 186 R C 1.299 177.530 176.300 -0.116 0.000 1.117 186 R CA 1.481 57.522 56.100 -0.100 0.000 0.981 186 R CB -0.052 30.160 30.300 -0.146 0.000 0.870 186 R HN 0.236 nan 8.270 nan 0.000 0.451 187 Y N -1.629 118.689 120.300 0.031 0.000 2.389 187 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 187 Y C 1.828 177.723 175.900 -0.008 0.000 1.117 187 Y CA 1.006 59.126 58.100 0.033 0.000 1.195 187 Y CB -0.371 38.151 38.460 0.103 0.000 1.076 187 Y HN 0.097 nan 8.280 nan 0.000 0.548 188 Y N 1.009 121.350 120.300 0.068 0.000 2.274 188 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 188 Y C 1.692 177.442 175.900 -0.249 0.000 1.145 188 Y CA 1.705 59.734 58.100 -0.119 0.000 1.203 188 Y CB -0.105 38.288 38.460 -0.112 0.000 0.984 188 Y HN 0.063 nan 8.280 nan 0.000 0.533 189 D N 0.071 120.314 120.400 -0.261 0.000 2.103 189 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 189 D C 1.923 178.008 176.300 -0.359 0.000 0.978 189 D CA 1.102 54.875 54.000 -0.379 0.000 0.829 189 D CB -0.388 40.294 40.800 -0.196 0.000 0.981 189 D HN 0.310 nan 8.370 nan 0.000 0.464 190 R N 0.470 120.834 120.500 -0.226 0.000 2.339 190 R HA -0.081 4.259 4.340 -0.000 0.000 0.199 190 R C 0.239 176.414 176.300 -0.210 0.000 1.018 190 R CA 0.794 56.795 56.100 -0.165 0.000 1.036 190 R CB 0.280 30.516 30.300 -0.106 0.000 0.899 190 R HN 0.021 nan 8.270 nan 0.000 0.473 191 D N -0.497 119.670 120.400 -0.389 0.000 2.482 191 D HA -0.029 4.611 4.640 -0.000 0.000 0.251 191 D C 1.556 177.382 176.300 -0.791 0.000 1.073 191 D CA -0.039 53.609 54.000 -0.586 0.000 0.892 191 D CB -0.009 40.269 40.800 -0.871 0.000 1.202 191 D HN 0.101 nan 8.370 nan 0.000 0.496 192 L N 0.619 121.307 121.223 -0.893 0.000 2.270 192 L HA -0.173 4.167 4.340 -0.000 0.000 0.217 192 L C -0.228 176.270 176.870 -0.621 0.000 1.107 192 L CA 1.571 55.903 54.840 -0.847 0.000 0.772 192 L CB -0.168 41.160 42.059 -1.218 0.000 0.902 192 L HN 0.123 nan 8.230 nan 0.000 0.439 193 H N -1.450 117.490 119.070 -0.216 0.000 2.866 193 H HA 0.323 4.879 4.556 -0.000 0.000 0.287 193 H C -0.103 175.182 175.328 -0.071 0.000 1.106 193 H CA -0.338 55.638 56.048 -0.121 0.000 1.396 193 H CB 0.968 30.658 29.762 -0.120 0.000 1.469 193 H HN 0.072 nan 8.280 nan 0.000 0.500 194 Q N 1.130 120.979 119.800 0.082 0.000 1.818 194 Q HA -0.007 4.333 4.340 -0.000 0.000 0.183 194 Q C 0.146 176.208 176.000 0.102 0.000 0.734 194 Q CA -0.214 55.640 55.803 0.084 0.000 0.833 194 Q CB 0.804 29.593 28.738 0.085 0.000 1.217 194 Q HN 0.347 nan 8.270 nan 0.000 0.401 195 K N 1.648 122.116 120.400 0.113 0.000 3.003 195 K HA -0.228 4.092 4.320 -0.000 0.000 0.257 195 K C -0.350 176.319 176.600 0.114 0.000 0.958 195 K CA 1.232 57.579 56.287 0.099 0.000 0.707 195 K CB -1.356 31.179 32.500 0.059 0.000 1.279 195 K HN 0.411 nan 8.250 nan 0.000 0.479 196 N N -1.311 117.487 118.700 0.163 0.000 2.979 196 N HA -0.006 4.734 4.740 -0.000 0.000 0.247 196 N C -0.192 175.447 175.510 0.214 0.000 1.012 196 N CA -0.010 53.133 53.050 0.156 0.000 1.061 196 N CB -0.327 38.254 38.487 0.156 0.000 1.677 196 N HN 0.188 nan 8.380 nan 0.000 0.558 197 Y N 2.540 122.915 120.300 0.124 0.000 2.910 197 Y HA 0.035 4.585 4.550 -0.000 0.000 0.358 197 Y C 1.575 177.631 175.900 0.259 0.000 1.293 197 Y CA 0.587 58.792 58.100 0.174 0.000 1.630 197 Y CB 0.223 38.798 38.460 0.191 0.000 1.178 197 Y HN 0.240 nan 8.280 nan 0.000 0.550 198 G N 3.117 111.869 108.800 -0.080 0.000 3.126 198 G HA2 0.447 4.407 3.960 -0.000 0.000 0.224 198 G HA3 0.447 4.407 3.960 -0.000 0.000 0.224 198 G C 0.540 175.123 174.900 -0.528 0.000 1.142 198 G CA 0.349 45.413 45.100 -0.061 0.000 0.759 198 G HN 1.286 nan 8.290 nan 0.000 0.550 199 G N -0.758 107.585 108.800 -0.763 0.000 2.631 199 G HA2 0.143 4.103 3.960 -0.000 0.000 0.504 199 G HA3 0.143 4.103 3.960 -0.000 0.000 0.504 199 G C -0.079 174.401 174.900 -0.700 0.000 1.306 199 G CA -0.413 44.206 45.100 -0.801 0.000 0.897 199 G HN 1.253 nan 8.290 nan 0.000 0.520 200 V N -2.318 117.220 119.914 -0.627 0.000 2.775 200 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 200 V C 0.966 176.799 176.094 -0.436 0.000 1.062 200 V CA -0.061 61.877 62.300 -0.604 0.000 1.063 200 V CB 0.983 32.277 31.823 -0.881 0.000 0.994 200 V HN 1.433 nan 8.190 nan 0.000 0.483 201 W N 4.391 125.457 121.300 -0.389 0.000 2.209 201 W HA 0.477 5.137 4.660 -0.000 0.000 0.344 201 W C -0.687 175.699 176.519 -0.222 0.000 1.285 201 W CA 0.259 57.475 57.345 -0.216 0.000 1.267 201 W CB 0.473 29.920 29.460 -0.023 0.000 1.167 201 W HN 0.645 nan 8.180 nan 0.000 0.574 202 L N 7.359 127.685 121.223 -1.494 0.000 2.505 202 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 202 L C -2.213 173.620 176.870 -1.728 0.000 0.952 202 L CA -2.178 51.910 54.840 -1.252 0.000 0.840 202 L CB 2.108 43.681 42.059 -0.811 0.000 1.358 202 L HN 0.281 nan 8.230 nan 0.000 0.409 203 P HA 0.129 nan 4.420 nan 0.000 0.264 203 P C 0.528 177.503 177.300 -0.542 0.000 1.193 203 P CA 0.215 62.951 63.100 -0.607 0.000 0.763 203 P CB 0.493 32.095 31.700 -0.163 0.000 0.810 204 T N 2.758 117.004 114.554 -0.513 0.000 2.624 204 T HA -0.340 4.010 4.350 -0.000 0.000 0.266 204 T C 1.749 176.248 174.700 -0.335 0.000 1.050 204 T CA 2.333 64.144 62.100 -0.482 0.000 1.163 204 T CB -0.824 67.710 68.868 -0.556 0.000 0.861 204 T HN 0.509 nan 8.240 nan 0.000 0.443 205 A N 0.740 123.409 122.820 -0.253 0.000 1.940 205 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 205 A C 2.375 179.830 177.584 -0.214 0.000 1.176 205 A CA 1.424 53.348 52.037 -0.189 0.000 0.631 205 A CB -0.785 18.142 19.000 -0.122 0.000 0.814 205 A HN 0.508 nan 8.150 nan 0.000 0.446 206 L N -1.108 119.965 121.223 -0.250 0.000 2.023 206 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 206 L C 2.584 179.258 176.870 -0.328 0.000 1.073 206 L CA 1.736 56.419 54.840 -0.261 0.000 0.745 206 L CB -0.436 41.411 42.059 -0.352 0.000 0.900 206 L HN 0.425 nan 8.230 nan 0.000 0.435 207 K N 0.708 120.855 120.400 -0.422 0.000 2.127 207 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 207 K C 1.876 178.299 176.600 -0.295 0.000 1.047 207 K CA 2.158 58.198 56.287 -0.411 0.000 0.927 207 K CB 0.085 32.309 32.500 -0.459 0.000 0.716 207 K HN 0.469 nan 8.250 nan 0.000 0.450 208 E N -0.348 119.692 120.200 -0.267 0.000 2.318 208 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 208 E C 1.785 178.241 176.600 -0.240 0.000 0.998 208 E CA 0.484 56.755 56.400 -0.214 0.000 0.859 208 E CB 0.095 29.686 29.700 -0.183 0.000 0.812 208 E HN -0.012 nan 8.360 nan 0.000 0.492 209 K N 0.391 120.605 120.400 -0.311 0.000 2.007 209 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 209 K C -0.136 176.082 176.600 -0.637 0.000 1.047 209 K CA 1.019 57.004 56.287 -0.504 0.000 0.937 209 K CB -0.086 32.044 32.500 -0.617 0.000 0.718 209 K HN 0.295 nan 8.250 nan 0.000 0.438 210 Y N 1.333 121.494 120.300 -0.231 0.000 2.919 210 Y HA 0.250 4.800 4.550 -0.000 0.000 0.341 210 Y C -1.681 174.075 175.900 -0.240 0.000 1.045 210 Y CA -2.240 55.736 58.100 -0.206 0.000 1.218 210 Y CB 1.241 39.555 38.460 -0.242 0.000 1.137 210 Y HN 0.125 nan 8.280 nan 0.000 0.577 211 P HA -0.235 nan 4.420 nan 0.000 0.222 211 P C 0.620 177.903 177.300 -0.029 0.000 1.142 211 P CA 1.547 64.600 63.100 -0.078 0.000 0.788 211 P CB 0.548 32.217 31.700 -0.052 0.000 0.767 212 N N -0.612 118.102 118.700 0.023 0.000 2.392 212 N HA 0.048 4.788 4.740 -0.000 0.000 0.177 212 N C 1.858 177.400 175.510 0.053 0.000 1.066 212 N CA 0.417 53.526 53.050 0.097 0.000 0.895 212 N CB -0.043 38.520 38.487 0.127 0.000 0.988 212 N HN -0.094 nan 8.380 nan 0.000 0.457 213 A N 2.585 125.341 122.820 -0.107 0.000 1.927 213 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 213 A C -0.402 176.992 177.584 -0.315 0.000 1.185 213 A CA 1.519 53.340 52.037 -0.360 0.000 0.639 213 A CB -1.639 16.748 19.000 -1.022 0.000 0.820 213 A HN 0.398 nan 8.150 nan 0.000 0.451 214 P HA -0.141 nan 4.420 nan 0.000 0.226 214 P C 0.235 177.343 177.300 -0.320 0.000 1.146 214 P CA 1.112 63.933 63.100 -0.465 0.000 0.773 214 P CB -0.195 31.129 31.700 -0.627 0.000 0.772 215 Y N 0.132 120.537 120.300 0.175 0.000 2.467 215 Y HA 0.160 4.710 4.550 -0.000 0.000 0.250 215 Y C 1.094 177.299 175.900 0.508 0.000 1.155 215 Y CA -0.718 57.606 58.100 0.374 0.000 1.249 215 Y CB 0.056 38.657 38.460 0.234 0.000 1.146 215 Y HN 0.062 nan 8.280 nan 0.000 0.524 216 E N -0.636 119.871 120.200 0.511 0.000 2.156 216 E HA 0.074 4.424 4.350 -0.000 0.000 0.279 216 E C 0.406 177.175 176.600 0.281 0.000 0.965 216 E CA -0.588 56.051 56.400 0.399 0.000 0.789 216 E CB 1.068 30.958 29.700 0.317 0.000 1.098 216 E HN 0.124 nan 8.360 nan 0.000 0.397 217 F N 3.889 123.548 119.950 -0.486 0.000 2.141 217 F HA -0.293 4.234 4.527 -0.000 0.000 0.300 217 F C 2.295 177.980 175.800 -0.192 0.000 1.079 217 F CA 1.977 59.468 58.000 -0.847 0.000 1.264 217 F CB -0.126 38.225 39.000 -1.082 0.000 1.011 217 F HN 0.550 nan 8.300 nan 0.000 0.487 218 R N -0.827 119.582 120.500 -0.152 0.000 2.113 218 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 218 R C 1.723 177.774 176.300 -0.414 0.000 1.142 218 R CA 2.435 58.345 56.100 -0.317 0.000 0.953 218 R CB -0.845 29.284 30.300 -0.286 0.000 0.860 218 R HN 0.457 nan 8.270 nan 0.000 0.438 219 W N -0.048 121.143 121.300 -0.181 0.000 3.292 219 W HA 0.102 4.762 4.660 -0.000 0.000 0.263 219 W C 0.240 176.588 176.519 -0.285 0.000 1.318 219 W CA -0.177 57.032 57.345 -0.228 0.000 1.663 219 W CB 0.027 29.335 29.460 -0.254 0.000 1.114 219 W HN 0.115 nan 8.180 nan 0.000 0.706 220 H N -0.361 118.580 119.070 -0.214 0.000 2.551 220 H HA 0.081 4.636 4.556 -0.000 0.000 0.358 220 H C -0.132 175.111 175.328 -0.141 0.000 1.151 220 H CA -0.642 55.277 56.048 -0.216 0.000 1.374 220 H CB 0.603 30.257 29.762 -0.180 0.000 1.473 220 H HN -0.114 nan 8.280 nan 0.000 0.574 221 Y N 2.032 122.351 120.300 0.032 0.000 2.597 221 Y HA -0.175 4.375 4.550 -0.000 0.000 0.336 221 Y C 1.717 177.591 175.900 -0.044 0.000 1.216 221 Y CA -0.660 57.452 58.100 0.021 0.000 1.463 221 Y CB 0.866 39.377 38.460 0.086 0.000 1.303 221 Y HN 0.473 nan 8.280 nan 0.000 0.576 222 L N 3.447 124.708 121.223 0.064 0.000 2.156 222 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 222 L C -0.057 176.554 176.870 -0.431 0.000 1.095 222 L CA 1.771 56.457 54.840 -0.257 0.000 0.770 222 L CB -0.277 41.526 42.059 -0.426 0.000 0.914 222 L HN 0.532 nan 8.230 nan 0.000 0.439 223 F N 2.380 122.373 119.950 0.071 0.000 2.453 223 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 223 F C -2.019 173.814 175.800 0.055 0.000 1.129 223 F CA -2.378 55.648 58.000 0.043 0.000 1.200 223 F CB 0.330 39.334 39.000 0.006 0.000 1.431 223 F HN 0.001 nan 8.300 nan 0.000 0.503 224 P HA 0.058 nan 4.420 nan 0.000 0.274 224 P C 0.143 177.371 177.300 -0.119 0.000 1.231 224 P CA -0.029 63.090 63.100 0.032 0.000 0.790 224 P CB 1.762 33.404 31.700 -0.095 0.000 0.951 225 S N 0.739 116.396 115.700 -0.071 0.000 2.600 225 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 225 S C 1.046 175.522 174.600 -0.206 0.000 1.325 225 S CA -0.434 57.747 58.200 -0.031 0.000 1.002 225 S CB -0.379 62.889 63.200 0.112 0.000 0.921 225 S HN 0.261 nan 8.310 nan 0.000 0.554 226 F N 1.106 121.066 119.950 0.016 0.000 2.365 226 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 226 F C 1.233 177.101 175.800 0.114 0.000 1.090 226 F CA 0.554 58.607 58.000 0.089 0.000 1.408 226 F CB -0.083 38.999 39.000 0.138 0.000 1.060 226 F HN 0.558 nan 8.300 nan 0.000 0.534 227 Q N -1.478 118.456 119.800 0.222 0.000 2.511 227 Q HA 0.543 4.883 4.340 -0.000 0.000 0.289 227 Q C -1.376 174.716 176.000 0.154 0.000 1.021 227 Q CA -1.058 54.864 55.803 0.198 0.000 0.785 227 Q CB 1.154 30.014 28.738 0.203 0.000 1.472 227 Q HN -0.152 nan 8.270 nan 0.000 0.411 228 L N 0.941 122.266 121.223 0.171 0.000 2.439 228 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 228 L C 0.039 176.981 176.870 0.119 0.000 1.179 228 L CA 0.911 55.853 54.840 0.170 0.000 0.828 228 L CB 1.350 43.534 42.059 0.208 0.000 1.106 228 L HN 0.819 nan 8.230 nan 0.000 0.467 229 S N 1.795 117.549 115.700 0.090 0.000 2.697 229 S HA 0.610 5.080 4.470 -0.000 0.000 0.289 229 S C -1.523 173.091 174.600 0.022 0.000 1.149 229 S CA -0.729 57.496 58.200 0.042 0.000 0.850 229 S CB 1.076 64.278 63.200 0.002 0.000 1.151 229 S HN 0.483 nan 8.310 nan 0.000 0.491 230 L N 3.298 124.522 121.223 0.001 0.000 2.265 230 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 230 L C -0.681 176.179 176.870 -0.016 0.000 1.033 230 L CA -0.271 54.570 54.840 0.002 0.000 0.814 230 L CB 1.080 43.145 42.059 0.010 0.000 1.203 230 L HN 0.811 nan 8.230 nan 0.000 0.423 231 D N 7.921 128.324 120.400 0.004 0.000 2.358 231 D HA 0.103 4.743 4.640 -0.000 0.000 0.258 231 D C -1.507 174.814 176.300 0.035 0.000 1.223 231 D CA -1.668 52.350 54.000 0.030 0.000 0.886 231 D CB 1.404 42.262 40.800 0.097 0.000 1.120 231 D HN 0.372 nan 8.370 nan 0.000 0.482 232 P HA -0.138 nan 4.420 nan 0.000 0.225 232 P C 0.456 177.783 177.300 0.044 0.000 1.148 232 P CA 0.901 64.012 63.100 0.018 0.000 0.779 232 P CB 0.092 31.788 31.700 -0.006 0.000 0.780 233 E N -0.078 120.182 120.200 0.101 0.000 2.463 233 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 233 E C 0.900 177.574 176.600 0.122 0.000 1.041 233 E CA 0.163 56.637 56.400 0.125 0.000 0.879 233 E CB -0.061 29.804 29.700 0.274 0.000 0.997 233 E HN 0.235 nan 8.360 nan 0.000 0.478 234 S N -0.822 114.931 115.700 0.088 0.000 2.648 234 S HA 0.083 4.553 4.470 -0.000 0.000 0.270 234 S C -0.335 174.286 174.600 0.035 0.000 1.034 234 S CA -0.047 58.190 58.200 0.061 0.000 1.376 234 S CB -0.064 63.170 63.200 0.057 0.000 1.227 234 S HN 0.090 nan 8.310 nan 0.000 0.676 235 D N 1.164 121.584 120.400 0.034 0.000 2.737 235 D HA -0.078 4.562 4.640 -0.000 0.000 0.238 235 D C -0.236 176.078 176.300 0.024 0.000 1.157 235 D CA 1.279 55.293 54.000 0.024 0.000 0.694 235 D CB -1.394 39.418 40.800 0.020 0.000 1.021 235 D HN 1.009 nan 8.370 nan 0.000 0.420 236 V N -3.405 116.521 119.914 0.020 0.000 3.114 236 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 236 V C 0.006 176.106 176.094 0.009 0.000 1.168 236 V CA -1.264 61.046 62.300 0.017 0.000 1.015 236 V CB 2.334 34.158 31.823 0.002 0.000 1.050 236 V HN -0.022 nan 8.190 nan 0.000 0.433 237 M N 3.537 123.151 119.600 0.023 0.000 2.216 237 M HA 0.654 5.134 4.480 -0.000 0.000 0.356 237 M C -0.056 176.213 176.300 -0.051 0.000 1.205 237 M CA 0.149 55.468 55.300 0.032 0.000 1.122 237 M CB 0.989 33.648 32.600 0.098 0.000 1.571 237 M HN 1.007 nan 8.290 nan 0.000 0.464 238 R N 1.005 121.471 120.500 -0.056 0.000 2.752 238 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 238 R C -1.056 175.259 176.300 0.024 0.000 1.026 238 R CA -1.121 54.854 56.100 -0.209 0.000 0.901 238 R CB 2.041 32.192 30.300 -0.248 0.000 1.243 238 R HN 0.595 nan 8.270 nan 0.000 0.463 239 R N 1.339 121.895 120.500 0.094 0.000 2.229 239 R HA 0.233 4.573 4.340 -0.000 0.000 0.328 239 R C -0.621 175.793 176.300 0.190 0.000 1.009 239 R CA -0.360 55.858 56.100 0.197 0.000 0.864 239 R CB 0.673 31.148 30.300 0.293 0.000 1.085 239 R HN 0.605 nan 8.270 nan 0.000 0.453 240 H N 2.112 121.227 119.070 0.075 0.000 2.495 240 H HA 0.119 4.675 4.556 -0.000 0.000 0.350 240 H C -0.170 175.233 175.328 0.126 0.000 1.202 240 H CA -0.684 55.410 56.048 0.077 0.000 1.322 240 H CB 0.837 30.534 29.762 -0.108 0.000 1.544 240 H HN 0.764 nan 8.280 nan 0.000 0.565 241 H N 0.048 119.049 119.070 -0.115 0.000 2.660 241 H HA 0.143 4.699 4.556 -0.000 0.000 0.374 241 H C 0.392 175.699 175.328 -0.034 0.000 1.291 241 H CA -0.714 55.267 56.048 -0.111 0.000 1.437 241 H CB 0.096 29.574 29.762 -0.473 0.000 1.509 241 H HN 0.493 nan 8.280 nan 0.000 0.614 242 M N 0.129 119.868 119.600 0.232 0.000 2.252 242 M HA 0.042 4.522 4.480 -0.000 0.000 0.329 242 M C 0.439 176.891 176.300 0.253 0.000 1.101 242 M CA 0.043 55.473 55.300 0.216 0.000 1.117 242 M CB 0.346 33.062 32.600 0.193 0.000 1.563 242 M HN 0.714 nan 8.290 nan 0.000 0.445 243 N N 2.979 121.802 118.700 0.204 0.000 2.452 243 N HA -0.071 4.669 4.740 -0.000 0.000 0.266 243 N C 0.887 176.459 175.510 0.103 0.000 1.209 243 N CA 0.080 53.230 53.050 0.167 0.000 0.929 243 N CB 0.724 39.289 38.487 0.129 0.000 1.063 243 N HN 0.943 nan 8.380 nan 0.000 0.472 244 E N 3.297 123.545 120.200 0.080 0.000 2.118 244 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 244 E C 0.915 177.498 176.600 -0.028 0.000 0.992 244 E CA 1.612 58.002 56.400 -0.017 0.000 0.804 244 E CB -0.925 28.751 29.700 -0.041 0.000 0.741 244 E HN 0.597 nan 8.360 nan 0.000 0.458 245 T N 1.477 116.032 114.554 0.002 0.000 2.869 245 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 245 T C 2.055 176.747 174.700 -0.014 0.000 1.082 245 T CA 1.377 63.472 62.100 -0.008 0.000 1.123 245 T CB -0.308 68.566 68.868 0.009 0.000 0.856 245 T HN 0.062 nan 8.240 nan 0.000 0.499 246 V N 1.484 121.398 119.914 0.001 0.000 2.261 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 246 V C 2.477 178.501 176.094 -0.116 0.000 1.047 246 V CA 1.600 63.899 62.300 -0.000 0.000 1.015 246 V CB -0.687 31.181 31.823 0.076 0.000 0.642 246 V HN 0.466 nan 8.190 nan 0.000 0.446 247 L N -0.540 120.578 121.223 -0.175 0.000 2.046 247 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 247 L C 2.728 179.504 176.870 -0.157 0.000 1.077 247 L CA 1.599 56.290 54.840 -0.248 0.000 0.747 247 L CB -0.760 41.160 42.059 -0.231 0.000 0.896 247 L HN 0.382 nan 8.230 nan 0.000 0.432 248 Q N 0.246 119.982 119.800 -0.106 0.000 2.096 248 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 248 Q C 2.208 178.172 176.000 -0.060 0.000 0.982 248 Q CA 1.528 57.285 55.803 -0.076 0.000 0.850 248 Q CB -0.119 28.583 28.738 -0.060 0.000 0.901 248 Q HN 0.513 nan 8.270 nan 0.000 0.422 249 K N 0.275 120.645 120.400 -0.050 0.000 2.062 249 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 249 K C 2.204 178.788 176.600 -0.027 0.000 1.051 249 K CA 0.874 57.146 56.287 -0.025 0.000 0.941 249 K CB -0.163 32.335 32.500 -0.003 0.000 0.719 249 K HN 0.116 nan 8.250 nan 0.000 0.440 250 A N 1.621 124.405 122.820 -0.062 0.000 1.849 250 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 250 A C 2.464 180.024 177.584 -0.041 0.000 1.202 250 A CA 1.881 53.883 52.037 -0.057 0.000 0.629 250 A CB -1.028 17.822 19.000 -0.250 0.000 0.834 250 A HN 0.055 nan 8.150 nan 0.000 0.447 251 V N 0.231 120.102 119.914 -0.072 0.000 2.282 251 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 251 V C 2.694 178.771 176.094 -0.029 0.000 1.057 251 V CA 2.592 64.862 62.300 -0.051 0.000 1.032 251 V CB -0.918 30.867 31.823 -0.063 0.000 0.645 251 V HN 0.686 nan 8.190 nan 0.000 0.447 252 R N 0.650 121.133 120.500 -0.028 0.000 2.080 252 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 252 R C 2.606 178.903 176.300 -0.005 0.000 1.137 252 R CA 2.373 58.464 56.100 -0.016 0.000 0.943 252 R CB -0.283 30.008 30.300 -0.016 0.000 0.846 252 R HN 0.698 nan 8.270 nan 0.000 0.431 253 R N -0.607 119.893 120.500 0.001 0.000 2.115 253 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 253 R C 2.039 178.347 176.300 0.013 0.000 1.100 253 R CA 1.610 57.717 56.100 0.010 0.000 0.980 253 R CB -0.318 29.993 30.300 0.019 0.000 0.875 253 R HN 0.029 nan 8.270 nan 0.000 0.445 254 S N 1.337 117.046 115.700 0.014 0.000 2.382 254 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 254 S C 2.184 176.788 174.600 0.008 0.000 1.027 254 S CA 1.173 59.384 58.200 0.018 0.000 0.991 254 S CB -0.208 63.005 63.200 0.022 0.000 0.823 254 S HN 0.579 nan 8.310 nan 0.000 0.469 255 A N 1.371 124.191 122.820 0.000 0.000 1.930 255 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 255 A C 2.118 179.703 177.584 0.002 0.000 1.175 255 A CA 1.766 53.801 52.037 -0.003 0.000 0.627 255 A CB -0.700 18.296 19.000 -0.007 0.000 0.815 255 A HN 0.438 nan 8.150 nan 0.000 0.443 256 Q N 0.661 120.463 119.800 0.004 0.000 2.061 256 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 256 Q C 1.688 177.692 176.000 0.007 0.000 0.984 256 Q CA 2.505 58.311 55.803 0.006 0.000 0.846 256 Q CB -0.455 28.287 28.738 0.007 0.000 0.902 256 Q HN 0.758 nan 8.270 nan 0.000 0.421 257 E N -0.362 119.844 120.200 0.010 0.000 2.152 257 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 257 E C 1.774 178.380 176.600 0.009 0.000 0.983 257 E CA 0.666 57.073 56.400 0.011 0.000 0.818 257 E CB -0.192 29.517 29.700 0.015 0.000 0.758 257 E HN 0.485 nan 8.360 nan 0.000 0.467 258 A N 0.852 123.676 122.820 0.008 0.000 2.216 258 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 258 A C 1.877 179.463 177.584 0.004 0.000 1.160 258 A CA 1.019 53.059 52.037 0.005 0.000 0.725 258 A CB -0.622 18.379 19.000 0.001 0.000 0.784 258 A HN 0.367 nan 8.150 nan 0.000 0.472 259 G N -1.238 107.565 108.800 0.005 0.000 2.136 259 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 259 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 259 G C 0.081 174.983 174.900 0.004 0.000 0.989 259 G CA 0.196 45.299 45.100 0.005 0.000 0.682 259 G HN 0.498 nan 8.290 nan 0.000 0.522 260 I N 1.566 122.138 120.570 0.003 0.000 2.416 260 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 260 I C 1.766 177.886 176.117 0.006 0.000 1.051 260 I CA -0.394 60.908 61.300 0.003 0.000 1.375 260 I CB 0.974 38.974 38.000 -0.000 0.000 1.407 260 I HN 0.299 nan 8.210 nan 0.000 0.516 261 E N 6.903 127.108 120.200 0.008 0.000 2.122 261 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 261 E C 0.304 176.911 176.600 0.012 0.000 0.977 261 E CA 0.440 56.846 56.400 0.009 0.000 0.820 261 E CB -0.205 29.501 29.700 0.010 0.000 0.770 261 E HN 0.648 nan 8.360 nan 0.000 0.462 262 K N 1.733 122.142 120.400 0.015 0.000 2.295 262 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 262 K C -0.266 176.345 176.600 0.019 0.000 1.011 262 K CA -0.344 55.955 56.287 0.020 0.000 0.953 262 K CB 0.350 32.866 32.500 0.027 0.000 0.956 262 K HN -0.313 nan 8.250 nan 0.000 0.477 263 T N 1.650 116.217 114.554 0.022 0.000 2.934 263 T HA 0.109 4.459 4.350 -0.000 0.000 0.306 263 T C -0.224 174.489 174.700 0.023 0.000 1.042 263 T CA -0.336 61.775 62.100 0.020 0.000 1.145 263 T CB 0.379 69.261 68.868 0.022 0.000 0.982 263 T HN 0.388 nan 8.240 nan 0.000 0.544 264 V N 4.160 124.081 119.914 0.011 0.000 2.483 264 V HA 0.670 4.790 4.120 -0.000 0.000 0.297 264 V C 0.375 176.465 176.094 -0.006 0.000 1.027 264 V CA -0.830 61.473 62.300 0.005 0.000 0.855 264 V CB 1.856 33.675 31.823 -0.006 0.000 0.995 264 V HN 1.174 nan 8.190 nan 0.000 0.424 265 T N -0.039 114.512 114.554 -0.006 0.000 2.716 265 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 265 T C 1.026 175.711 174.700 -0.026 0.000 1.052 265 T CA -0.210 61.877 62.100 -0.022 0.000 1.024 265 T CB 1.346 70.198 68.868 -0.027 0.000 1.349 265 T HN 0.398 nan 8.240 nan 0.000 0.525 266 C N 0.220 119.501 119.300 -0.031 0.000 2.429 266 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 266 C C 2.604 177.581 174.990 -0.022 0.000 1.262 266 C CA 1.180 60.178 59.018 -0.033 0.000 1.733 266 C CB -1.845 25.873 27.740 -0.038 0.000 2.010 266 C HN 0.968 nan 8.230 nan 0.000 0.483 267 H N 0.836 119.796 119.070 -0.184 0.000 2.353 267 H HA -0.117 4.438 4.556 -0.000 0.000 0.298 267 H C 2.330 177.337 175.328 -0.534 0.000 1.103 267 H CA 2.221 58.063 56.048 -0.344 0.000 1.293 267 H CB -0.803 28.800 29.762 -0.265 0.000 1.372 267 H HN 0.382 nan 8.280 nan 0.000 0.501 268 T N 0.853 115.326 114.554 -0.136 0.000 2.699 268 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 268 T C 2.286 176.945 174.700 -0.068 0.000 1.036 268 T CA 1.423 63.489 62.100 -0.057 0.000 1.147 268 T CB -0.380 68.506 68.868 0.029 0.000 0.862 268 T HN 0.228 nan 8.240 nan 0.000 0.446 269 L N 0.314 121.496 121.223 -0.069 0.000 2.083 269 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 269 L C 2.850 179.736 176.870 0.026 0.000 1.083 269 L CA 1.291 56.130 54.840 -0.002 0.000 0.752 269 L CB -0.524 41.537 42.059 0.004 0.000 0.899 269 L HN 0.172 nan 8.230 nan 0.000 0.433 270 R N -0.769 119.655 120.500 -0.126 0.000 2.092 270 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 270 R C 2.420 178.678 176.300 -0.070 0.000 1.119 270 R CA 1.157 57.168 56.100 -0.149 0.000 0.970 270 R CB -0.104 30.025 30.300 -0.284 0.000 0.864 270 R HN 0.391 nan 8.270 nan 0.000 0.440 271 H N -0.278 118.762 119.070 -0.050 0.000 2.357 271 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 271 H C 2.232 177.404 175.328 -0.260 0.000 1.082 271 H CA 1.713 57.681 56.048 -0.133 0.000 1.342 271 H CB -0.304 29.540 29.762 0.137 0.000 1.389 271 H HN 0.184 nan 8.280 nan 0.000 0.511 272 S N 0.721 116.409 115.700 -0.020 0.000 2.399 272 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 272 S C 1.992 176.444 174.600 -0.246 0.000 1.022 272 S CA 0.935 58.988 58.200 -0.244 0.000 0.983 272 S CB -0.461 62.636 63.200 -0.171 0.000 0.803 272 S HN 0.421 nan 8.310 nan 0.000 0.480 273 F N 2.649 122.505 119.950 -0.156 0.000 2.134 273 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 273 F C 2.271 177.900 175.800 -0.285 0.000 1.097 273 F CA 1.140 58.986 58.000 -0.257 0.000 1.264 273 F CB -0.584 38.252 39.000 -0.274 0.000 1.001 273 F HN 0.179 nan 8.300 nan 0.000 0.479 274 A N -0.058 122.540 122.820 -0.369 0.000 1.855 274 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 274 A C 2.178 179.498 177.584 -0.441 0.000 1.191 274 A CA 2.196 53.897 52.037 -0.560 0.000 0.613 274 A CB -1.466 16.982 19.000 -0.920 0.000 0.829 274 A HN 0.443 nan 8.150 nan 0.000 0.442 275 T N -0.403 113.921 114.554 -0.383 0.000 2.652 275 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 275 T C 1.842 176.536 174.700 -0.011 0.000 1.039 275 T CA 1.856 63.877 62.100 -0.131 0.000 1.153 275 T CB -0.540 68.295 68.868 -0.054 0.000 0.863 275 T HN 0.599 nan 8.240 nan 0.000 0.428 276 H N 0.908 119.916 119.070 -0.103 0.000 2.422 276 H HA 0.087 4.643 4.556 -0.000 0.000 0.298 276 H C 2.264 177.486 175.328 -0.176 0.000 1.098 276 H CA 0.631 56.627 56.048 -0.086 0.000 1.315 276 H CB -0.805 28.959 29.762 0.003 0.000 1.382 276 H HN 0.277 nan 8.280 nan 0.000 0.523 277 L N -0.247 120.849 121.223 -0.212 0.000 2.056 277 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 277 L C 2.389 179.170 176.870 -0.148 0.000 1.078 277 L CA 0.776 55.454 54.840 -0.270 0.000 0.749 277 L CB -0.377 41.391 42.059 -0.485 0.000 0.901 277 L HN 0.193 nan 8.230 nan 0.000 0.433 278 L N -0.600 120.553 121.223 -0.117 0.000 2.017 278 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 278 L C 2.481 179.336 176.870 -0.024 0.000 1.073 278 L CA 1.382 56.190 54.840 -0.053 0.000 0.745 278 L CB -0.604 41.444 42.059 -0.020 0.000 0.894 278 L HN 0.261 nan 8.230 nan 0.000 0.432 279 E N -0.330 119.869 120.200 -0.001 0.000 2.219 279 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 279 E C 1.963 178.552 176.600 -0.018 0.000 0.998 279 E CA 1.176 57.579 56.400 0.005 0.000 0.818 279 E CB -0.061 29.653 29.700 0.023 0.000 0.741 279 E HN 0.309 nan 8.360 nan 0.000 0.477 280 V N -0.280 119.614 119.914 -0.034 0.000 3.623 280 V HA 0.071 4.191 4.120 -0.000 0.000 0.271 280 V C 1.317 177.388 176.094 -0.038 0.000 1.248 280 V CA 0.958 63.234 62.300 -0.041 0.000 1.156 280 V CB 0.116 31.906 31.823 -0.054 0.000 0.870 280 V HN 0.512 nan 8.190 nan 0.000 0.453 281 G N -0.044 108.736 108.800 -0.035 0.000 2.163 281 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.213 281 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.213 281 G C 0.292 175.170 174.900 -0.036 0.000 0.991 281 G CA 0.010 45.092 45.100 -0.029 0.000 0.653 281 G HN 0.928 nan 8.290 nan 0.000 0.518 282 A N 0.101 122.889 122.820 -0.054 0.000 2.425 282 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 282 A C 0.511 178.070 177.584 -0.041 0.000 1.077 282 A CA 0.520 52.521 52.037 -0.059 0.000 0.781 282 A CB 0.348 19.290 19.000 -0.097 0.000 1.020 282 A HN 0.443 nan 8.150 nan 0.000 0.494 283 D N 1.051 121.432 120.400 -0.032 0.000 2.350 283 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 283 D C 1.223 177.516 176.300 -0.012 0.000 1.119 283 D CA -0.359 53.631 54.000 -0.017 0.000 0.886 283 D CB 0.610 41.403 40.800 -0.013 0.000 1.195 283 D HN 0.340 nan 8.370 nan 0.000 0.437 284 I N 3.361 123.933 120.570 0.003 0.000 2.248 284 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 284 I C 2.204 178.334 176.117 0.022 0.000 1.107 284 I CA 1.004 62.316 61.300 0.020 0.000 1.373 284 I CB -0.704 37.317 38.000 0.035 0.000 1.055 284 I HN 0.281 nan 8.210 nan 0.000 0.418 285 R N 0.798 121.306 120.500 0.013 0.000 2.127 285 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 285 R C 2.216 178.517 176.300 0.001 0.000 1.134 285 R CA 1.750 57.857 56.100 0.012 0.000 0.975 285 R CB -1.653 28.651 30.300 0.005 0.000 0.865 285 R HN 0.494 nan 8.270 nan 0.000 0.447 286 T N 1.082 115.630 114.554 -0.010 0.000 2.732 286 T HA -0.044 4.306 4.350 -0.000 0.000 0.261 286 T C 2.068 176.751 174.700 -0.029 0.000 1.040 286 T CA 1.283 63.369 62.100 -0.023 0.000 1.145 286 T CB -0.143 68.705 68.868 -0.034 0.000 0.866 286 T HN -0.029 nan 8.240 nan 0.000 0.427 287 V N 1.822 121.714 119.914 -0.036 0.000 2.490 287 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 287 V C 2.604 178.689 176.094 -0.015 0.000 1.061 287 V CA 1.606 63.878 62.300 -0.047 0.000 1.064 287 V CB -0.702 31.084 31.823 -0.061 0.000 0.670 287 V HN 0.508 nan 8.190 nan 0.000 0.461 288 Q N -0.065 119.745 119.800 0.017 0.000 2.124 288 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 288 Q C 2.242 178.226 176.000 -0.027 0.000 0.977 288 Q CA 2.061 57.886 55.803 0.037 0.000 0.850 288 Q CB 0.055 28.839 28.738 0.078 0.000 0.901 288 Q HN 0.710 nan 8.270 nan 0.000 0.429 289 E N -0.224 119.961 120.200 -0.024 0.000 2.047 289 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 289 E C 2.165 178.729 176.600 -0.059 0.000 0.987 289 E CA 1.137 57.513 56.400 -0.041 0.000 0.799 289 E CB 0.147 29.826 29.700 -0.034 0.000 0.752 289 E HN 0.283 nan 8.360 nan 0.000 0.449 290 Q N -0.194 119.588 119.800 -0.030 0.000 2.096 290 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 290 Q C 0.809 176.776 176.000 -0.055 0.000 0.982 290 Q CA 0.810 56.619 55.803 0.011 0.000 0.850 290 Q CB -0.231 28.605 28.738 0.163 0.000 0.901 290 Q HN 0.194 nan 8.270 nan 0.000 0.422 291 L N -1.512 119.638 121.223 -0.123 0.000 2.777 291 L HA 0.243 4.582 4.340 -0.000 0.000 0.195 291 L C 1.703 178.417 176.870 -0.261 0.000 1.190 291 L CA 0.854 55.525 54.840 -0.282 0.000 0.933 291 L CB -0.715 40.969 42.059 -0.625 0.000 1.758 291 L HN 0.135 nan 8.230 nan 0.000 0.515 292 G N -2.327 106.314 108.800 -0.266 0.000 3.453 292 G HA2 0.030 3.990 3.960 -0.000 0.000 0.263 292 G HA3 0.030 3.990 3.960 -0.000 0.000 0.263 292 G C 0.070 174.981 174.900 0.018 0.000 1.060 292 G CA -0.203 44.835 45.100 -0.103 0.000 0.793 292 G HN 0.521 nan 8.290 nan 0.000 0.532 293 H N 1.201 120.274 119.070 0.005 0.000 3.125 293 H HA 0.037 4.593 4.556 -0.000 0.000 0.310 293 H C 1.769 177.095 175.328 -0.003 0.000 0.980 293 H CA 0.893 56.945 56.048 0.007 0.000 1.422 293 H CB 0.912 30.687 29.762 0.022 0.000 1.432 293 H HN 0.228 nan 8.280 nan 0.000 0.577 294 T N -1.328 113.298 114.554 0.120 0.000 3.081 294 T HA -0.008 4.342 4.350 -0.000 0.000 0.250 294 T C 0.372 175.097 174.700 0.042 0.000 1.100 294 T CA 0.012 62.146 62.100 0.057 0.000 1.038 294 T CB 0.356 69.243 68.868 0.032 0.000 0.962 294 T HN 0.400 nan 8.240 nan 0.000 0.516 295 D N 1.126 121.550 120.400 0.040 0.000 2.620 295 D HA 0.331 4.971 4.640 -0.000 0.000 0.252 295 D C 1.388 177.693 176.300 0.009 0.000 1.207 295 D CA -0.721 53.284 54.000 0.009 0.000 0.884 295 D CB 2.160 42.946 40.800 -0.023 0.000 1.262 295 D HN -0.035 nan 8.370 nan 0.000 0.552 296 V N 3.399 123.327 119.914 0.023 0.000 2.453 296 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 296 V C 2.162 178.252 176.094 -0.008 0.000 1.068 296 V CA 1.411 63.729 62.300 0.030 0.000 1.070 296 V CB -0.800 31.038 31.823 0.026 0.000 0.664 296 V HN 0.503 nan 8.190 nan 0.000 0.461 297 K N 0.475 120.857 120.400 -0.030 0.000 2.113 297 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 297 K C 2.309 178.839 176.600 -0.117 0.000 1.047 297 K CA 2.032 58.289 56.287 -0.050 0.000 0.928 297 K CB -0.561 31.914 32.500 -0.042 0.000 0.716 297 K HN 0.603 nan 8.250 nan 0.000 0.446 298 T N 0.577 115.023 114.554 -0.178 0.000 2.674 298 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 298 T C 1.899 176.391 174.700 -0.346 0.000 1.039 298 T CA 1.920 63.807 62.100 -0.354 0.000 1.150 298 T CB -0.434 68.056 68.868 -0.631 0.000 0.864 298 T HN 0.297 nan 8.240 nan 0.000 0.427 299 T N 2.514 117.001 114.554 -0.111 0.000 2.803 299 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 299 T C 2.020 176.731 174.700 0.019 0.000 1.052 299 T CA 0.990 63.205 62.100 0.191 0.000 1.136 299 T CB -0.332 68.723 68.868 0.312 0.000 0.864 299 T HN 0.489 nan 8.240 nan 0.000 0.467 300 Q N 0.338 120.092 119.800 -0.077 0.000 2.291 300 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 300 Q C 2.209 177.969 176.000 -0.401 0.000 0.976 300 Q CA 0.879 56.611 55.803 -0.118 0.000 0.875 300 Q CB -0.599 28.120 28.738 -0.031 0.000 0.927 300 Q HN 0.590 nan 8.270 nan 0.000 0.450 301 I N -0.387 119.827 120.570 -0.593 0.000 2.248 301 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 301 I C 1.436 177.109 176.117 -0.739 0.000 1.107 301 I CA 1.438 62.163 61.300 -0.960 0.000 1.373 301 I CB -0.443 37.126 38.000 -0.718 0.000 1.055 301 I HN 0.224 nan 8.210 nan 0.000 0.418 302 Y N 0.236 120.372 120.300 -0.273 0.000 2.639 302 Y HA -0.156 4.394 4.550 -0.000 0.000 0.297 302 Y C 2.655 178.490 175.900 -0.110 0.000 1.151 302 Y CA 0.683 58.692 58.100 -0.152 0.000 1.335 302 Y CB -0.432 37.984 38.460 -0.073 0.000 0.994 302 Y HN 0.102 nan 8.280 nan 0.000 0.548 303 T N -1.615 112.917 114.554 -0.037 0.000 3.009 303 T HA -0.077 4.273 4.350 -0.000 0.000 0.258 303 T C 1.348 176.126 174.700 0.131 0.000 1.063 303 T CA 0.818 62.950 62.100 0.054 0.000 1.139 303 T CB -0.173 68.736 68.868 0.067 0.000 0.890 303 T HN 0.521 nan 8.240 nan 0.000 0.471 304 H N 0.096 119.169 119.070 0.005 0.000 2.251 304 H HA -0.095 4.461 4.556 -0.000 0.000 0.294 304 H C 2.426 177.758 175.328 0.006 0.000 1.078 304 H CA 1.232 57.276 56.048 -0.007 0.000 1.246 304 H CB -0.468 29.275 29.762 -0.032 0.000 1.358 304 H HN 0.056 nan 8.280 nan 0.000 0.488 305 V N 1.371 121.375 119.914 0.150 0.000 2.453 305 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 305 V C 2.078 178.219 176.094 0.079 0.000 1.068 305 V CA 1.445 63.801 62.300 0.093 0.000 1.070 305 V CB -0.539 31.330 31.823 0.077 0.000 0.664 305 V HN 0.261 nan 8.190 nan 0.000 0.461 306 L N 0.639 121.913 121.223 0.085 0.000 1.960 306 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 306 L C 2.078 178.980 176.870 0.054 0.000 1.090 306 L CA 2.000 56.879 54.840 0.066 0.000 0.759 306 L CB -0.861 41.237 42.059 0.064 0.000 0.892 306 L HN 0.485 nan 8.230 nan 0.000 0.436 307 D N -1.224 119.211 120.400 0.058 0.000 2.319 307 D HA -0.077 4.563 4.640 -0.000 0.000 0.230 307 D C 1.660 177.979 176.300 0.031 0.000 1.094 307 D CA 0.207 54.231 54.000 0.040 0.000 0.856 307 D CB -0.027 40.796 40.800 0.039 0.000 0.915 307 D HN 0.125 nan 8.370 nan 0.000 0.517 308 R N -0.415 120.108 120.500 0.038 0.000 2.437 308 R HA 0.338 4.678 4.340 -0.000 0.000 0.257 308 R C 0.815 177.118 176.300 0.005 0.000 0.927 308 R CA -0.046 56.056 56.100 0.003 0.000 1.078 308 R CB 0.618 30.902 30.300 -0.027 0.000 1.161 308 R HN 0.201 nan 8.270 nan 0.000 0.529 309 G N -1.085 107.728 108.800 0.022 0.000 2.702 309 G HA2 0.404 4.364 3.960 -0.000 0.000 0.254 309 G HA3 0.404 4.364 3.960 -0.000 0.000 0.254 309 G C 0.761 175.669 174.900 0.012 0.000 1.380 309 G CA 0.088 45.199 45.100 0.018 0.000 1.042 309 G HN 0.135 nan 8.290 nan 0.000 0.557 310 A N -0.318 122.510 122.820 0.012 0.000 1.927 310 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 310 A C 2.560 180.149 177.584 0.009 0.000 1.185 310 A CA 3.052 55.094 52.037 0.009 0.000 0.639 310 A CB -1.023 17.982 19.000 0.009 0.000 0.820 310 A HN 1.111 nan 8.150 nan 0.000 0.451 311 S N -1.096 114.612 115.700 0.013 0.000 2.474 311 S HA 0.102 4.572 4.470 -0.000 0.000 0.235 311 S C 1.626 176.233 174.600 0.011 0.000 0.997 311 S CA 1.053 59.260 58.200 0.012 0.000 0.949 311 S CB -0.352 62.857 63.200 0.015 0.000 0.766 311 S HN 0.759 nan 8.310 nan 0.000 0.517 312 G N 0.089 108.895 108.800 0.011 0.000 2.747 312 G HA2 0.419 4.379 3.960 -0.000 0.000 0.202 312 G HA3 0.419 4.379 3.960 -0.000 0.000 0.202 312 G C -0.054 174.848 174.900 0.002 0.000 1.090 312 G CA -0.007 45.098 45.100 0.009 0.000 0.779 312 G HN 0.381 nan 8.290 nan 0.000 0.535 313 V N 1.677 121.591 119.914 0.001 0.000 2.482 313 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 313 V C -1.040 175.052 176.094 -0.003 0.000 1.026 313 V CA -0.809 61.488 62.300 -0.004 0.000 0.856 313 V CB 1.961 33.778 31.823 -0.010 0.000 1.001 313 V HN 0.193 nan 8.190 nan 0.000 0.424 314 L N 5.090 126.311 121.223 -0.003 0.000 2.315 314 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 314 L C 0.849 177.716 176.870 -0.004 0.000 1.089 314 L CA 0.849 55.688 54.840 -0.002 0.000 0.833 314 L CB 1.303 43.361 42.059 -0.002 0.000 1.170 314 L HN 0.762 nan 8.230 nan 0.000 0.442 315 S N 6.213 121.911 115.700 -0.003 0.000 2.558 315 S HA 0.122 4.592 4.470 -0.000 0.000 0.293 315 S C -1.495 173.103 174.600 -0.004 0.000 1.292 315 S CA -0.571 57.627 58.200 -0.004 0.000 1.063 315 S CB 0.593 63.791 63.200 -0.003 0.000 0.831 315 S HN 0.660 nan 8.310 nan 0.000 0.499 316 P HA -0.037 nan 4.420 nan 0.000 0.222 316 P C 1.343 178.641 177.300 -0.004 0.000 1.147 316 P CA 0.366 63.463 63.100 -0.005 0.000 0.790 316 P CB 0.083 31.779 31.700 -0.006 0.000 0.780 317 L N -0.956 120.265 121.223 -0.003 0.000 2.291 317 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 317 L C 1.762 178.631 176.870 -0.002 0.000 1.120 317 L CA 1.703 56.541 54.840 -0.003 0.000 0.799 317 L CB -1.038 41.019 42.059 -0.002 0.000 0.925 317 L HN -0.192 nan 8.230 nan 0.000 0.446 318 S N -0.783 114.916 115.700 -0.002 0.000 2.603 318 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 318 S C 1.601 176.200 174.600 -0.001 0.000 0.972 318 S CA 0.466 58.666 58.200 -0.001 0.000 0.935 318 S CB -0.162 63.038 63.200 -0.001 0.000 0.769 318 S HN 0.522 nan 8.310 nan 0.000 0.536 319 R N -0.620 119.879 120.500 -0.002 0.000 2.055 319 R HA 0.433 4.773 4.340 -0.000 0.000 0.190 319 R C -0.435 175.864 176.300 -0.002 0.000 1.443 319 R CA 0.221 56.320 56.100 -0.002 0.000 1.188 319 R CB -0.044 30.255 30.300 -0.002 0.000 1.068 319 R HN 0.101 nan 8.270 nan 0.000 0.475 320 L N 0.000 121.222 121.223 -0.002 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 -0.002 0.000 0.813 320 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502