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 2oq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQGPEIRRAA DNLEAAIKGK PLTDVWFAFP QLKTYQSQLI GQHVTHVETR DATA SEQUENCE GKALLTHFSN DLTLYSHNQL YGVWRVVDTG EEPQTTRVLR VKLQTADKTI DATA SEQUENCE LLYSASDIEM LRPEQLTTHP FLQRVGPDVL DPNLTPEVVK ERLLSPRFRN DATA SEQUENCE RQFAGLLLDQ AFLAGLGNYL RVEILWQVGL TGNHKAKDLN AAQLDALAHA DATA SEQUENCE LLEIPRFSYA TRXXXXXXXX XXALFRFKVF HRDGEPCERC GSIIEKTTLS DATA SEQUENCE SRPFYWCXXC QH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.090 0.000 1.155 1 P CA 0.000 63.191 63.100 0.152 0.000 0.800 1 P CB 0.000 31.767 31.700 0.112 0.000 0.726 2 Q N 0.335 120.165 119.800 0.051 0.000 1.977 2 Q HA 0.434 4.774 4.340 -0.000 0.000 0.214 2 Q C 0.416 176.391 176.000 -0.040 0.000 0.740 2 Q CA 0.517 56.311 55.803 -0.015 0.000 0.893 2 Q CB 1.198 29.876 28.738 -0.100 0.000 1.203 2 Q HN 0.528 nan 8.270 nan 0.000 0.436 3 G N 1.204 109.983 108.800 -0.035 0.000 4.339 3 G HA2 0.051 4.011 3.960 -0.000 0.000 0.163 3 G HA3 0.051 4.011 3.960 -0.000 0.000 0.163 3 G C -1.775 173.114 174.900 -0.018 0.000 1.118 3 G CA 0.415 45.484 45.100 -0.051 0.000 1.022 3 G HN 0.083 nan 8.290 nan 0.000 0.337 4 P HA 0.061 nan 4.420 nan 0.000 0.219 4 P C 1.238 178.635 177.300 0.162 0.000 1.146 4 P CA 1.413 64.582 63.100 0.116 0.000 0.808 4 P CB 0.163 31.923 31.700 0.100 0.000 0.779 5 E N -0.651 119.626 120.200 0.127 0.000 2.051 5 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 5 E C 1.993 178.653 176.600 0.100 0.000 0.979 5 E CA 0.850 57.326 56.400 0.126 0.000 0.803 5 E CB -1.116 28.671 29.700 0.144 0.000 0.761 5 E HN 0.226 nan 8.360 nan 0.000 0.451 6 I N 0.662 121.269 120.570 0.062 0.000 2.226 6 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 6 I C 2.420 178.550 176.117 0.022 0.000 1.100 6 I CA 1.005 62.325 61.300 0.033 0.000 1.374 6 I CB -0.134 37.852 38.000 -0.024 0.000 1.057 6 I HN 0.003 nan 8.210 nan 0.000 0.413 7 R N 1.253 121.766 120.500 0.021 0.000 2.081 7 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 7 R C 2.286 178.669 176.300 0.137 0.000 1.131 7 R CA 1.574 57.682 56.100 0.013 0.000 0.960 7 R CB -0.470 29.753 30.300 -0.129 0.000 0.856 7 R HN 0.154 nan 8.270 nan 0.000 0.436 8 R N -0.635 119.985 120.500 0.199 0.000 2.105 8 R HA -0.058 4.282 4.340 -0.000 0.000 0.239 8 R C 2.050 178.394 176.300 0.073 0.000 1.135 8 R CA 1.644 57.836 56.100 0.153 0.000 0.967 8 R CB -0.317 30.047 30.300 0.106 0.000 0.861 8 R HN 0.350 nan 8.270 nan 0.000 0.442 9 A N 0.310 123.166 122.820 0.060 0.000 1.872 9 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 9 A C 2.306 179.848 177.584 -0.071 0.000 1.187 9 A CA 1.321 53.374 52.037 0.027 0.000 0.614 9 A CB -0.832 18.221 19.000 0.088 0.000 0.826 9 A HN 0.424 nan 8.150 nan 0.000 0.442 10 A N 0.409 123.178 122.820 -0.085 0.000 1.927 10 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 10 A C 1.708 179.234 177.584 -0.098 0.000 1.185 10 A CA 2.295 54.249 52.037 -0.139 0.000 0.639 10 A CB -0.770 18.174 19.000 -0.094 0.000 0.820 10 A HN 0.483 nan 8.150 nan 0.000 0.451 11 D N -0.174 120.211 120.400 -0.024 0.000 2.144 11 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 11 D C 1.681 177.961 176.300 -0.034 0.000 0.984 11 D CA 1.129 55.127 54.000 -0.004 0.000 0.834 11 D CB -0.392 40.437 40.800 0.047 0.000 0.955 11 D HN 0.398 nan 8.370 nan 0.000 0.465 12 N N 0.266 118.941 118.700 -0.042 0.000 2.188 12 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 12 N C 2.033 177.495 175.510 -0.080 0.000 1.018 12 N CA 0.358 53.383 53.050 -0.042 0.000 0.858 12 N CB -0.241 38.237 38.487 -0.014 0.000 0.989 12 N HN 0.253 nan 8.380 nan 0.000 0.426 13 L N 1.049 122.174 121.223 -0.163 0.000 2.017 13 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 13 L C 2.199 178.981 176.870 -0.147 0.000 1.073 13 L CA 1.223 55.921 54.840 -0.235 0.000 0.745 13 L CB -0.448 41.333 42.059 -0.462 0.000 0.894 13 L HN 0.137 nan 8.230 nan 0.000 0.432 14 E N 0.341 120.472 120.200 -0.116 0.000 2.005 14 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 14 E C 2.292 178.869 176.600 -0.039 0.000 1.010 14 E CA 1.367 57.728 56.400 -0.065 0.000 0.825 14 E CB -0.318 29.359 29.700 -0.039 0.000 0.769 14 E HN 0.450 nan 8.360 nan 0.000 0.456 15 A N 0.965 123.766 122.820 -0.031 0.000 2.009 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 15 A C 2.255 179.828 177.584 -0.018 0.000 1.175 15 A CA 2.164 54.189 52.037 -0.020 0.000 0.651 15 A CB -0.731 18.259 19.000 -0.016 0.000 0.815 15 A HN 0.343 nan 8.150 nan 0.000 0.459 16 A N -0.729 122.076 122.820 -0.026 0.000 2.030 16 A HA 0.326 4.646 4.320 -0.000 0.000 0.215 16 A C 1.736 179.313 177.584 -0.012 0.000 1.164 16 A CA 1.245 53.273 52.037 -0.016 0.000 0.697 16 A CB -0.278 18.712 19.000 -0.017 0.000 0.827 16 A HN 1.168 nan 8.150 nan 0.000 0.457 17 I N -5.168 115.390 120.570 -0.019 0.000 4.620 17 I HA 0.337 4.507 4.170 -0.000 0.000 0.347 17 I C 0.218 176.345 176.117 0.018 0.000 1.302 17 I CA -0.472 60.829 61.300 0.001 0.000 1.277 17 I CB -0.014 37.990 38.000 0.006 0.000 1.566 17 I HN -0.073 nan 8.210 nan 0.000 0.547 18 K N 2.628 123.032 120.400 0.006 0.000 2.489 18 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 18 K C 1.379 177.990 176.600 0.018 0.000 1.000 18 K CA 1.487 57.791 56.287 0.028 0.000 1.012 18 K CB 0.292 32.803 32.500 0.018 0.000 0.903 18 K HN 0.513 nan 8.250 nan 0.000 0.485 19 G N 3.149 111.973 108.800 0.039 0.000 2.205 19 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.269 19 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.269 19 G C -0.387 174.413 174.900 -0.167 0.000 0.977 19 G CA 0.816 45.824 45.100 -0.153 0.000 0.652 19 G HN 0.621 nan 8.290 nan 0.000 0.539 20 K N 1.200 121.595 120.400 -0.008 0.000 2.211 20 K HA 0.444 4.764 4.320 -0.000 0.000 0.275 20 K C -2.605 174.050 176.600 0.091 0.000 1.024 20 K CA -2.018 54.277 56.287 0.013 0.000 0.887 20 K CB 1.479 33.990 32.500 0.019 0.000 1.084 20 K HN -0.012 nan 8.250 nan 0.000 0.463 21 P HA -0.026 nan 4.420 nan 0.000 0.263 21 P C -0.639 176.711 177.300 0.082 0.000 1.195 21 P CA 0.025 63.195 63.100 0.117 0.000 0.762 21 P CB 0.385 32.131 31.700 0.077 0.000 0.799 22 L N 3.134 124.408 121.223 0.084 0.000 2.462 22 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 22 L C 1.852 178.738 176.870 0.027 0.000 1.166 22 L CA 0.359 55.228 54.840 0.048 0.000 0.880 22 L CB 0.286 42.362 42.059 0.029 0.000 1.142 22 L HN 0.484 nan 8.230 nan 0.000 0.473 23 T N -2.213 112.354 114.554 0.022 0.000 3.054 23 T HA 0.068 4.418 4.350 -0.000 0.000 0.259 23 T C 0.245 174.950 174.700 0.009 0.000 1.092 23 T CA 0.076 62.185 62.100 0.015 0.000 1.121 23 T CB 0.130 69.007 68.868 0.014 0.000 0.912 23 T HN 0.517 nan 8.240 nan 0.000 0.489 24 D N -0.097 120.308 120.400 0.007 0.000 2.977 24 D HA 0.458 5.098 4.640 -0.000 0.000 0.220 24 D C -1.729 174.568 176.300 -0.006 0.000 1.267 24 D CA -0.516 53.489 54.000 0.008 0.000 0.884 24 D CB 2.323 43.132 40.800 0.015 0.000 1.667 24 D HN 0.014 nan 8.370 nan 0.000 0.536 25 V N 4.013 123.910 119.914 -0.028 0.000 2.409 25 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 25 V C -0.863 175.174 176.094 -0.096 0.000 1.020 25 V CA -0.699 61.525 62.300 -0.127 0.000 0.848 25 V CB 1.454 33.152 31.823 -0.209 0.000 0.990 25 V HN 0.621 nan 8.190 nan 0.000 0.430 26 W N 6.360 127.441 121.300 -0.366 0.000 2.883 26 W HA 0.805 5.465 4.660 -0.000 0.000 0.335 26 W C -1.821 174.448 176.519 -0.416 0.000 1.083 26 W CA -0.872 56.301 57.345 -0.287 0.000 1.233 26 W CB 1.793 31.164 29.460 -0.147 0.000 1.412 26 W HN 0.368 nan 8.180 nan 0.000 0.490 27 F N 3.210 122.416 119.950 -1.241 0.000 2.563 27 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 27 F C 0.891 175.591 175.800 -1.834 0.000 1.076 27 F CA -0.585 56.712 58.000 -1.172 0.000 0.921 27 F CB 1.803 40.478 39.000 -0.543 0.000 1.209 27 F HN 0.475 nan 8.300 nan 0.000 0.462 28 A N 1.702 123.899 122.820 -1.037 0.000 1.956 28 A HA 0.191 4.510 4.320 -0.000 0.000 0.212 28 A C 0.629 178.213 177.584 -0.000 0.000 1.188 28 A CA 0.414 52.140 52.037 -0.518 0.000 0.675 28 A CB -0.375 18.600 19.000 -0.042 0.000 0.845 28 A HN 0.416 nan 8.150 nan 0.000 0.455 29 F N 0.549 120.394 119.950 -0.175 0.000 2.586 29 F HA 0.137 4.664 4.527 -0.000 0.000 0.344 29 F C -0.873 174.866 175.800 -0.101 0.000 1.188 29 F CA -1.415 56.516 58.000 -0.115 0.000 1.359 29 F CB -0.039 38.875 39.000 -0.142 0.000 1.129 29 F HN 0.137 nan 8.300 nan 0.000 0.609 30 P HA -0.105 nan 4.420 nan 0.000 0.224 30 P C 0.806 178.122 177.300 0.027 0.000 1.159 30 P CA 0.975 64.100 63.100 0.043 0.000 0.824 30 P CB 0.069 31.774 31.700 0.008 0.000 0.833 31 Q N 0.281 120.101 119.800 0.033 0.000 2.373 31 Q HA 0.081 4.421 4.340 -0.000 0.000 0.206 31 Q C 1.109 177.142 176.000 0.055 0.000 0.942 31 Q CA 0.585 56.404 55.803 0.026 0.000 0.953 31 Q CB -0.507 28.243 28.738 0.020 0.000 1.022 31 Q HN 0.336 nan 8.270 nan 0.000 0.502 32 L N -0.798 120.446 121.223 0.036 0.000 3.217 32 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 32 L C 1.603 178.552 176.870 0.131 0.000 1.202 32 L CA -0.182 54.683 54.840 0.042 0.000 1.027 32 L CB 0.427 42.228 42.059 -0.429 0.000 1.427 32 L HN -0.059 nan 8.230 nan 0.000 0.600 33 K N -0.057 120.383 120.400 0.067 0.000 2.362 33 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 33 K C 1.979 178.593 176.600 0.023 0.000 1.046 33 K CA 1.459 57.795 56.287 0.082 0.000 0.952 33 K CB -0.072 32.444 32.500 0.026 0.000 0.753 33 K HN 0.111 nan 8.250 nan 0.000 0.466 34 T N -0.278 114.207 114.554 -0.115 0.000 3.007 34 T HA -0.122 4.227 4.350 -0.000 0.000 0.270 34 T C 1.029 175.561 174.700 -0.279 0.000 1.107 34 T CA 0.966 62.920 62.100 -0.243 0.000 1.118 34 T CB -0.112 68.519 68.868 -0.396 0.000 0.889 34 T HN 0.201 nan 8.240 nan 0.000 0.506 35 Y N 1.373 121.708 120.300 0.058 0.000 2.490 35 Y HA 0.296 4.846 4.550 -0.000 0.000 0.281 35 Y C 2.461 178.384 175.900 0.039 0.000 1.174 35 Y CA -0.364 57.772 58.100 0.061 0.000 1.295 35 Y CB -0.248 38.284 38.460 0.119 0.000 1.062 35 Y HN 0.342 nan 8.280 nan 0.000 0.522 36 Q N -0.091 119.789 119.800 0.134 0.000 1.990 36 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 36 Q C 2.385 178.387 176.000 0.003 0.000 0.980 36 Q CA 2.041 57.866 55.803 0.038 0.000 0.832 36 Q CB -0.350 28.411 28.738 0.037 0.000 0.897 36 Q HN 0.540 nan 8.270 nan 0.000 0.427 37 S N 0.669 116.374 115.700 0.007 0.000 2.383 37 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 37 S C 1.946 176.541 174.600 -0.008 0.000 1.026 37 S CA 1.144 59.343 58.200 -0.002 0.000 0.981 37 S CB -0.354 62.845 63.200 -0.002 0.000 0.818 37 S HN 0.325 nan 8.310 nan 0.000 0.472 38 Q N 0.528 120.329 119.800 0.001 0.000 2.368 38 Q HA 0.030 4.370 4.340 -0.000 0.000 0.210 38 Q C 1.681 177.661 176.000 -0.034 0.000 0.982 38 Q CA 1.063 56.870 55.803 0.006 0.000 0.884 38 Q CB -0.184 28.587 28.738 0.054 0.000 0.933 38 Q HN 0.647 nan 8.270 nan 0.000 0.460 39 L N -0.306 120.868 121.223 -0.082 0.000 2.575 39 L HA 0.243 4.583 4.340 -0.000 0.000 0.228 39 L C 0.494 177.303 176.870 -0.102 0.000 1.075 39 L CA -0.368 54.369 54.840 -0.172 0.000 0.867 39 L CB 0.497 42.330 42.059 -0.377 0.000 1.097 39 L HN 0.117 nan 8.230 nan 0.000 0.485 40 I N 1.394 121.929 120.570 -0.058 0.000 2.671 40 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 40 I C 1.274 177.389 176.117 -0.004 0.000 1.148 40 I CA 1.071 62.356 61.300 -0.024 0.000 1.386 40 I CB 0.124 38.118 38.000 -0.010 0.000 1.406 40 I HN 0.400 nan 8.210 nan 0.000 0.540 41 G N 4.165 112.975 108.800 0.017 0.000 2.278 41 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.210 41 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.210 41 G C 0.348 175.287 174.900 0.065 0.000 1.000 41 G CA -0.573 44.551 45.100 0.040 0.000 0.635 41 G HN 0.483 nan 8.290 nan 0.000 0.495 42 Q N 0.551 120.366 119.800 0.025 0.000 2.189 42 Q HA 0.634 4.974 4.340 -0.000 0.000 0.193 42 Q C 0.360 176.405 176.000 0.074 0.000 1.034 42 Q CA 0.425 56.222 55.803 -0.011 0.000 1.062 42 Q CB 1.090 29.785 28.738 -0.071 0.000 1.118 42 Q HN 0.945 nan 8.270 nan 0.000 0.569 43 H N -4.218 114.927 119.070 0.124 0.000 3.017 43 H HA 0.561 5.117 4.556 -0.000 0.000 0.346 43 H C -1.098 174.351 175.328 0.200 0.000 1.286 43 H CA -1.014 55.116 56.048 0.136 0.000 1.120 43 H CB 0.155 29.965 29.762 0.082 0.000 1.860 43 H HN 0.176 nan 8.280 nan 0.000 0.542 44 V N 2.223 122.315 119.914 0.296 0.000 2.508 44 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 44 V C 1.504 177.718 176.094 0.200 0.000 1.041 44 V CA 0.691 63.080 62.300 0.148 0.000 1.016 44 V CB 0.905 32.750 31.823 0.037 0.000 0.984 44 V HN 1.130 nan 8.190 nan 0.000 0.478 45 T N 1.631 116.256 114.554 0.118 0.000 2.809 45 T HA -0.016 4.334 4.350 -0.000 0.000 0.260 45 T C 0.524 175.375 174.700 0.252 0.000 1.039 45 T CA 1.293 63.529 62.100 0.228 0.000 1.141 45 T CB -0.064 68.963 68.868 0.264 0.000 0.869 45 T HN 0.949 nan 8.240 nan 0.000 0.437 46 H N -1.817 117.246 119.070 -0.011 0.000 3.020 46 H HA 0.468 5.024 4.556 -0.000 0.000 0.303 46 H C -2.160 173.141 175.328 -0.045 0.000 1.332 46 H CA -1.081 54.944 56.048 -0.039 0.000 1.282 46 H CB 0.686 30.411 29.762 -0.062 0.000 1.928 46 H HN 0.092 nan 8.280 nan 0.000 0.519 47 V N 1.728 121.544 119.914 -0.163 0.000 2.481 47 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 47 V C 0.548 176.579 176.094 -0.105 0.000 1.042 47 V CA -0.367 61.801 62.300 -0.221 0.000 0.928 47 V CB 1.434 33.129 31.823 -0.214 0.000 0.986 47 V HN 0.737 nan 8.190 nan 0.000 0.462 48 E N 2.315 122.461 120.200 -0.091 0.000 2.195 48 E HA 0.610 4.960 4.350 -0.000 0.000 0.271 48 E C -0.881 175.704 176.600 -0.025 0.000 0.923 48 E CA -0.517 55.892 56.400 0.014 0.000 0.790 48 E CB 2.031 31.807 29.700 0.127 0.000 1.155 48 E HN 0.824 nan 8.360 nan 0.000 0.402 49 T N 1.375 115.913 114.554 -0.026 0.000 2.812 49 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 49 T C -0.162 174.517 174.700 -0.035 0.000 0.990 49 T CA -0.932 61.141 62.100 -0.044 0.000 0.960 49 T CB 1.141 69.965 68.868 -0.074 0.000 0.948 49 T HN 0.382 nan 8.240 nan 0.000 0.438 50 R N 2.216 122.708 120.500 -0.013 0.000 2.443 50 R HA 0.554 4.894 4.340 -0.000 0.000 0.287 50 R C 1.155 177.455 176.300 0.000 0.000 1.425 50 R CA 0.145 56.234 56.100 -0.018 0.000 1.300 50 R CB 0.713 31.011 30.300 -0.003 0.000 1.129 50 R HN 1.206 nan 8.270 nan 0.000 0.577 51 G N 2.183 110.969 108.800 -0.024 0.000 2.543 51 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.286 51 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.286 51 G C 0.391 175.303 174.900 0.021 0.000 1.153 51 G CA 0.168 45.275 45.100 0.012 0.000 0.968 51 G HN 0.502 nan 8.290 nan 0.000 0.544 52 K N 1.663 122.124 120.400 0.100 0.000 2.410 52 K HA 0.595 4.915 4.320 -0.000 0.000 0.200 52 K C 0.755 177.103 176.600 -0.420 0.000 1.023 52 K CA 0.530 56.737 56.287 -0.133 0.000 1.149 52 K CB 0.622 33.075 32.500 -0.078 0.000 0.859 52 K HN 0.750 nan 8.250 nan 0.000 0.514 53 A N 1.334 124.146 122.820 -0.013 0.000 2.274 53 A HA 0.391 4.711 4.320 -0.000 0.000 0.309 53 A C -0.935 176.598 177.584 -0.084 0.000 1.226 53 A CA -0.561 51.490 52.037 0.024 0.000 0.853 53 A CB 0.360 19.628 19.000 0.446 0.000 1.146 53 A HN 0.255 nan 8.150 nan 0.000 0.518 54 L N 3.598 124.706 121.223 -0.191 0.000 2.265 54 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 54 L C -1.345 175.447 176.870 -0.130 0.000 1.033 54 L CA -0.303 54.462 54.840 -0.125 0.000 0.814 54 L CB 1.005 43.039 42.059 -0.043 0.000 1.203 54 L HN 0.501 nan 8.230 nan 0.000 0.423 55 L N 5.145 126.299 121.223 -0.116 0.000 2.337 55 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 55 L C -0.057 176.625 176.870 -0.312 0.000 1.018 55 L CA -0.088 54.645 54.840 -0.177 0.000 0.876 55 L CB 1.117 43.114 42.059 -0.103 0.000 1.236 55 L HN 0.573 nan 8.230 nan 0.000 0.436 56 T N 1.827 116.143 114.554 -0.396 0.000 2.749 56 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 56 T C 0.082 174.238 174.700 -0.907 0.000 0.936 56 T CA -0.347 61.416 62.100 -0.561 0.000 1.060 56 T CB 0.261 68.819 68.868 -0.517 0.000 0.904 56 T HN 0.238 nan 8.240 nan 0.000 0.500 57 H N 2.484 121.092 119.070 -0.770 0.000 2.502 57 H HA 0.362 4.918 4.556 -0.000 0.000 0.327 57 H C -0.375 174.567 175.328 -0.643 0.000 1.099 57 H CA -0.196 55.466 56.048 -0.644 0.000 1.323 57 H CB 0.757 30.227 29.762 -0.487 0.000 1.450 57 H HN 0.428 nan 8.280 nan 0.000 0.502 58 F N -0.356 119.591 119.950 -0.005 0.000 2.461 58 F HA 0.145 4.672 4.527 -0.000 0.000 0.337 58 F C 1.845 177.598 175.800 -0.079 0.000 1.079 58 F CA -0.752 57.217 58.000 -0.052 0.000 1.032 58 F CB 0.624 39.590 39.000 -0.057 0.000 1.327 58 F HN 0.401 nan 8.300 nan 0.000 0.491 59 S N 0.146 115.866 115.700 0.034 0.000 2.414 59 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 59 S C 1.299 175.901 174.600 0.002 0.000 1.022 59 S CA 1.015 59.138 58.200 -0.128 0.000 0.958 59 S CB -0.468 62.507 63.200 -0.374 0.000 0.797 59 S HN 0.659 nan 8.310 nan 0.000 0.493 60 N N 1.145 119.875 118.700 0.050 0.000 2.375 60 N HA -0.002 4.738 4.740 -0.000 0.000 0.220 60 N C -0.576 174.988 175.510 0.089 0.000 1.170 60 N CA 0.337 53.422 53.050 0.058 0.000 0.833 60 N CB -0.537 37.977 38.487 0.045 0.000 1.069 60 N HN 0.066 nan 8.380 nan 0.000 0.479 61 D N -1.018 119.447 120.400 0.108 0.000 2.978 61 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 61 D C -0.396 175.978 176.300 0.122 0.000 1.093 61 D CA 0.608 54.676 54.000 0.114 0.000 1.006 61 D CB -1.131 39.719 40.800 0.083 0.000 1.116 61 D HN 0.413 nan 8.370 nan 0.000 0.419 62 L N 0.330 121.654 121.223 0.168 0.000 2.418 62 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 62 L C 0.799 177.769 176.870 0.167 0.000 1.143 62 L CA 0.317 55.259 54.840 0.169 0.000 0.809 62 L CB 1.337 43.503 42.059 0.178 0.000 1.124 62 L HN -0.193 nan 8.230 nan 0.000 0.456 63 T N 3.189 117.749 114.554 0.009 0.000 2.890 63 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 63 T C -0.445 174.201 174.700 -0.089 0.000 0.993 63 T CA -0.402 61.570 62.100 -0.213 0.000 0.979 63 T CB 1.214 69.871 68.868 -0.351 0.000 0.967 63 T HN 0.315 nan 8.240 nan 0.000 0.441 64 L N 4.776 125.966 121.223 -0.055 0.000 2.281 64 L HA 0.476 4.816 4.340 -0.000 0.000 0.285 64 L C -0.941 175.936 176.870 0.012 0.000 1.074 64 L CA -0.651 54.242 54.840 0.088 0.000 0.817 64 L CB 0.432 42.670 42.059 0.298 0.000 1.168 64 L HN 0.715 nan 8.230 nan 0.000 0.434 65 Y N 4.909 125.155 120.300 -0.090 0.000 2.330 65 Y HA 0.457 5.007 4.550 -0.000 0.000 0.336 65 Y C -0.358 175.542 175.900 0.000 0.000 1.036 65 Y CA -0.577 57.471 58.100 -0.087 0.000 1.125 65 Y CB 1.464 39.814 38.460 -0.184 0.000 1.194 65 Y HN 0.573 nan 8.280 nan 0.000 0.469 66 S N 5.568 120.911 115.700 -0.594 0.000 2.614 66 S HA 0.324 4.794 4.470 -0.000 0.000 0.275 66 S C -1.957 172.393 174.600 -0.416 0.000 1.161 66 S CA -0.820 57.163 58.200 -0.361 0.000 0.969 66 S CB 1.257 64.445 63.200 -0.021 0.000 1.059 66 S HN 0.860 nan 8.310 nan 0.000 0.482 67 H N 2.390 121.242 119.070 -0.364 0.000 2.860 67 H HA 0.436 4.992 4.556 -0.000 0.000 0.312 67 H C 0.210 175.452 175.328 -0.144 0.000 0.995 67 H CA -0.515 55.388 56.048 -0.242 0.000 1.311 67 H CB 0.872 30.491 29.762 -0.238 0.000 1.478 67 H HN 0.900 nan 8.280 nan 0.000 0.508 68 N N 3.659 122.363 118.700 0.007 0.000 2.635 68 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 68 N C 1.367 176.807 175.510 -0.115 0.000 1.155 68 N CA 0.280 53.314 53.050 -0.026 0.000 0.927 68 N CB 0.385 38.861 38.487 -0.019 0.000 0.976 68 N HN 0.674 nan 8.380 nan 0.000 0.448 69 Q N 0.194 120.046 119.800 0.086 0.000 2.443 69 Q HA -0.328 4.012 4.340 -0.000 0.000 0.445 69 Q C 0.961 176.819 176.000 -0.238 0.000 0.566 69 Q CA 2.029 57.750 55.803 -0.137 0.000 0.976 69 Q CB -1.144 27.352 28.738 -0.404 0.000 2.346 69 Q HN 0.470 nan 8.270 nan 0.000 1.001 70 L N -0.358 120.542 121.223 -0.539 0.000 2.638 70 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 70 L C 1.181 177.927 176.870 -0.208 0.000 1.099 70 L CA 0.564 55.234 54.840 -0.284 0.000 0.883 70 L CB 0.255 42.235 42.059 -0.131 0.000 1.136 70 L HN 0.615 nan 8.230 nan 0.000 0.492 71 Y N -3.034 117.306 120.300 0.067 0.000 2.448 71 Y HA 0.489 5.039 4.550 -0.000 0.000 0.257 71 Y C 1.021 176.946 175.900 0.043 0.000 1.089 71 Y CA -0.594 57.538 58.100 0.053 0.000 1.245 71 Y CB -1.103 37.384 38.460 0.046 0.000 1.282 71 Y HN -0.136 nan 8.280 nan 0.000 0.529 72 G N 2.320 111.174 108.800 0.090 0.000 2.340 72 G HA2 0.405 4.365 3.960 -0.000 0.000 0.245 72 G HA3 0.405 4.365 3.960 -0.000 0.000 0.245 72 G C -0.623 174.304 174.900 0.045 0.000 1.294 72 G CA 0.407 45.559 45.100 0.086 0.000 0.896 72 G HN 0.652 nan 8.290 nan 0.000 0.522 73 V N 1.112 121.046 119.914 0.034 0.000 2.686 73 V HA 0.749 4.869 4.120 -0.000 0.000 0.306 73 V C -1.124 175.015 176.094 0.075 0.000 1.065 73 V CA -1.817 60.533 62.300 0.083 0.000 0.894 73 V CB 1.389 33.273 31.823 0.102 0.000 1.004 73 V HN 0.686 nan 8.190 nan 0.000 0.424 74 W N 3.614 124.997 121.300 0.139 0.000 2.438 74 W HA 0.843 5.503 4.660 -0.000 0.000 0.324 74 W C 0.294 176.908 176.519 0.159 0.000 1.119 74 W CA -0.177 57.248 57.345 0.134 0.000 1.221 74 W CB 1.884 31.383 29.460 0.066 0.000 1.253 74 W HN 0.694 nan 8.180 nan 0.000 0.555 75 R N 1.828 122.632 120.500 0.506 0.000 2.532 75 R HA 0.580 4.920 4.340 -0.000 0.000 0.297 75 R C -1.794 174.682 176.300 0.293 0.000 0.984 75 R CA -0.651 55.668 56.100 0.365 0.000 0.884 75 R CB 1.357 31.926 30.300 0.449 0.000 1.182 75 R HN 0.300 nan 8.270 nan 0.000 0.442 76 V N 5.466 125.496 119.914 0.194 0.000 2.427 76 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 76 V C -0.056 176.101 176.094 0.106 0.000 1.034 76 V CA -0.424 61.954 62.300 0.129 0.000 0.893 76 V CB 1.239 33.109 31.823 0.079 0.000 0.982 76 V HN 0.652 nan 8.190 nan 0.000 0.452 77 V N 1.300 121.268 119.914 0.089 0.000 3.202 77 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 77 V C -1.178 174.945 176.094 0.048 0.000 1.283 77 V CA -0.956 61.385 62.300 0.069 0.000 1.065 77 V CB 2.463 34.334 31.823 0.081 0.000 1.079 77 V HN 0.631 nan 8.190 nan 0.000 0.448 78 D N 1.604 122.026 120.400 0.036 0.000 2.304 78 D HA 0.382 5.022 4.640 -0.000 0.000 0.247 78 D C 0.262 176.575 176.300 0.022 0.000 1.089 78 D CA 0.208 54.224 54.000 0.025 0.000 0.910 78 D CB 1.437 42.248 40.800 0.019 0.000 1.199 78 D HN 0.849 nan 8.370 nan 0.000 0.426 79 T N 0.788 115.352 114.554 0.017 0.000 2.933 79 T HA 0.325 4.675 4.350 -0.000 0.000 0.306 79 T C 1.475 176.177 174.700 0.004 0.000 1.045 79 T CA 0.834 62.941 62.100 0.011 0.000 1.143 79 T CB 0.579 69.453 68.868 0.009 0.000 1.003 79 T HN 0.633 nan 8.240 nan 0.000 0.540 80 G N 3.010 111.808 108.800 -0.003 0.000 2.363 80 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.238 80 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.238 80 G C -0.080 174.814 174.900 -0.009 0.000 1.062 80 G CA 0.040 45.133 45.100 -0.012 0.000 0.629 80 G HN 0.703 nan 8.290 nan 0.000 0.514 81 E N 1.111 121.313 120.200 0.003 0.000 2.259 81 E HA 0.534 4.884 4.350 -0.000 0.000 0.281 81 E C 0.015 176.627 176.600 0.020 0.000 1.037 81 E CA 0.040 56.447 56.400 0.011 0.000 0.854 81 E CB 1.271 30.982 29.700 0.019 0.000 1.051 81 E HN 0.423 nan 8.360 nan 0.000 0.409 82 E N 4.135 124.347 120.200 0.020 0.000 2.518 82 E HA 0.234 4.584 4.350 -0.000 0.000 0.240 82 E C -2.360 174.272 176.600 0.054 0.000 0.996 82 E CA -2.175 54.248 56.400 0.038 0.000 0.768 82 E CB 0.597 30.297 29.700 0.000 0.000 1.329 82 E HN 0.260 nan 8.360 nan 0.000 0.408 83 P HA -0.087 nan 4.420 nan 0.000 0.260 83 P C -0.533 176.793 177.300 0.044 0.000 1.207 83 P CA 0.175 63.306 63.100 0.052 0.000 0.780 83 P CB 0.214 31.947 31.700 0.054 0.000 0.789 84 Q N 1.875 121.688 119.800 0.023 0.000 2.342 84 Q HA 0.127 4.467 4.340 -0.000 0.000 0.330 84 Q C -0.061 175.935 176.000 -0.007 0.000 1.117 84 Q CA 0.190 56.001 55.803 0.013 0.000 1.010 84 Q CB 0.221 28.961 28.738 0.003 0.000 1.204 84 Q HN 0.412 nan 8.270 nan 0.000 0.400 85 T N -0.704 113.843 114.554 -0.011 0.000 2.722 85 T HA 0.152 4.502 4.350 -0.000 0.000 0.314 85 T C -0.108 174.574 174.700 -0.030 0.000 1.675 85 T CA 0.008 62.075 62.100 -0.054 0.000 1.003 85 T CB 1.400 70.174 68.868 -0.155 0.000 1.602 85 T HN 0.734 nan 8.240 nan 0.000 0.496 86 T N 0.784 115.311 114.554 -0.045 0.000 3.086 86 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 86 T C 0.518 175.213 174.700 -0.008 0.000 1.074 86 T CA 0.007 62.095 62.100 -0.019 0.000 0.988 86 T CB -0.245 68.611 68.868 -0.021 0.000 0.988 86 T HN 0.502 nan 8.240 nan 0.000 0.530 87 R N 0.511 120.997 120.500 -0.024 0.000 2.500 87 R HA 0.601 4.941 4.340 -0.000 0.000 0.277 87 R C -0.724 175.678 176.300 0.170 0.000 1.026 87 R CA -0.717 55.404 56.100 0.035 0.000 1.058 87 R CB 1.554 31.823 30.300 -0.050 0.000 1.078 87 R HN 0.086 nan 8.270 nan 0.000 0.509 88 V N 3.593 123.609 119.914 0.171 0.000 2.498 88 V HA 0.101 4.221 4.120 -0.000 0.000 0.279 88 V C -0.109 176.108 176.094 0.206 0.000 1.048 88 V CA -0.597 61.807 62.300 0.174 0.000 0.967 88 V CB 1.205 33.100 31.823 0.119 0.000 0.988 88 V HN 0.442 nan 8.190 nan 0.000 0.473 89 L N 6.883 128.200 121.223 0.156 0.000 2.360 89 L HA 0.364 4.704 4.340 -0.000 0.000 0.276 89 L C 1.176 178.168 176.870 0.203 0.000 1.121 89 L CA 0.730 55.593 54.840 0.040 0.000 0.845 89 L CB 0.513 42.543 42.059 -0.048 0.000 1.143 89 L HN 0.522 nan 8.230 nan 0.000 0.452 90 R N 3.125 123.647 120.500 0.036 0.000 2.225 90 R HA 0.384 4.723 4.340 -0.000 0.000 0.194 90 R C -0.699 175.545 176.300 -0.093 0.000 0.949 90 R CA 0.354 56.419 56.100 -0.059 0.000 1.088 90 R CB 0.473 30.660 30.300 -0.188 0.000 1.106 90 R HN 0.445 nan 8.270 nan 0.000 0.566 91 V N 1.259 121.126 119.914 -0.078 0.000 2.841 91 V HA 0.385 4.505 4.120 -0.000 0.000 0.310 91 V C -0.873 175.240 176.094 0.032 0.000 1.090 91 V CA -1.056 61.226 62.300 -0.030 0.000 0.930 91 V CB 2.951 34.766 31.823 -0.013 0.000 1.014 91 V HN -0.008 nan 8.190 nan 0.000 0.425 92 K N 4.317 124.767 120.400 0.083 0.000 2.613 92 K HA 0.613 4.933 4.320 -0.000 0.000 0.248 92 K C -1.871 174.759 176.600 0.049 0.000 0.959 92 K CA -0.551 55.799 56.287 0.105 0.000 0.855 92 K CB 1.320 33.905 32.500 0.142 0.000 1.143 92 K HN 0.667 nan 8.250 nan 0.000 0.437 93 L N 5.265 126.550 121.223 0.103 0.000 2.335 93 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 93 L C -0.188 176.721 176.870 0.065 0.000 1.037 93 L CA -0.634 54.248 54.840 0.069 0.000 0.895 93 L CB 1.405 43.537 42.059 0.122 0.000 1.266 93 L HN 0.641 nan 8.230 nan 0.000 0.439 94 Q N 2.718 122.542 119.800 0.039 0.000 2.214 94 Q HA 0.661 5.001 4.340 -0.000 0.000 0.251 94 Q C -0.583 175.435 176.000 0.030 0.000 0.936 94 Q CA -0.413 55.410 55.803 0.033 0.000 0.894 94 Q CB 2.113 30.863 28.738 0.020 0.000 1.252 94 Q HN 0.614 nan 8.270 nan 0.000 0.448 95 T N -1.449 113.122 114.554 0.028 0.000 2.804 95 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 95 T C 0.780 175.492 174.700 0.019 0.000 1.099 95 T CA -0.273 61.843 62.100 0.027 0.000 1.011 95 T CB 0.685 69.571 68.868 0.031 0.000 1.291 95 T HN 0.628 nan 8.240 nan 0.000 0.523 96 A N 0.789 123.619 122.820 0.016 0.000 1.948 96 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 96 A C 1.791 179.381 177.584 0.010 0.000 1.177 96 A CA 2.479 54.523 52.037 0.011 0.000 0.636 96 A CB -1.039 17.967 19.000 0.009 0.000 0.815 96 A HN 0.964 nan 8.150 nan 0.000 0.449 97 D N -2.604 117.803 120.400 0.011 0.000 2.602 97 D HA 0.106 4.746 4.640 -0.000 0.000 0.284 97 D C 0.289 176.598 176.300 0.014 0.000 1.065 97 D CA 0.291 54.297 54.000 0.010 0.000 0.923 97 D CB -0.123 40.681 40.800 0.007 0.000 1.373 97 D HN 0.069 nan 8.370 nan 0.000 0.492 98 K N 0.496 120.906 120.400 0.017 0.000 2.156 98 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 98 K C -0.717 175.901 176.600 0.030 0.000 0.950 98 K CA -0.372 55.929 56.287 0.023 0.000 0.849 98 K CB 1.921 34.432 32.500 0.018 0.000 1.100 98 K HN -0.042 nan 8.250 nan 0.000 0.434 99 T N 2.489 117.068 114.554 0.042 0.000 3.038 99 T HA 0.316 4.666 4.350 -0.000 0.000 0.344 99 T C 0.366 175.118 174.700 0.087 0.000 1.054 99 T CA -0.693 61.439 62.100 0.053 0.000 1.092 99 T CB -0.036 68.855 68.868 0.038 0.000 1.031 99 T HN 0.544 nan 8.240 nan 0.000 0.482 100 I N 1.586 122.221 120.570 0.110 0.000 2.575 100 I HA 0.610 4.779 4.170 -0.000 0.000 0.285 100 I C -0.953 175.361 176.117 0.328 0.000 1.085 100 I CA -0.407 61.017 61.300 0.205 0.000 1.403 100 I CB 0.598 38.655 38.000 0.095 0.000 1.409 100 I HN 0.420 nan 8.210 nan 0.000 0.557 101 L N 6.310 127.748 121.223 0.358 0.000 2.381 101 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 101 L C -0.892 175.850 176.870 -0.212 0.000 0.997 101 L CA -0.941 53.930 54.840 0.052 0.000 0.818 101 L CB 2.097 44.010 42.059 -0.243 0.000 1.310 101 L HN 0.573 nan 8.230 nan 0.000 0.416 102 L N 2.773 123.571 121.223 -0.709 0.000 2.294 102 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 102 L C -1.051 175.457 176.870 -0.603 0.000 1.015 102 L CA -0.002 54.132 54.840 -1.177 0.000 0.831 102 L CB 0.475 41.546 42.059 -1.647 0.000 1.217 102 L HN 0.271 nan 8.230 nan 0.000 0.420 103 Y N 3.036 123.147 120.300 -0.316 0.000 2.374 103 Y HA 0.371 4.921 4.550 -0.000 0.000 0.322 103 Y C 1.856 177.704 175.900 -0.087 0.000 1.275 103 Y CA 0.860 58.881 58.100 -0.131 0.000 1.307 103 Y CB 1.477 39.903 38.460 -0.057 0.000 1.282 103 Y HN 0.832 nan 8.280 nan 0.000 0.509 104 S N 0.124 115.933 115.700 0.182 0.000 2.218 104 S HA -0.366 4.104 4.470 -0.000 0.000 0.215 104 S C 0.625 175.349 174.600 0.207 0.000 1.225 104 S CA 0.909 59.199 58.200 0.150 0.000 1.780 104 S CB -1.551 61.768 63.200 0.199 0.000 2.434 104 S HN 1.248 nan 8.310 nan 0.000 0.619 105 A N 0.990 123.935 122.820 0.208 0.000 2.561 105 A HA 0.473 4.793 4.320 -0.000 0.000 0.234 105 A C 1.231 178.954 177.584 0.232 0.000 1.055 105 A CA 0.893 53.081 52.037 0.252 0.000 0.756 105 A CB 0.055 19.074 19.000 0.033 0.000 0.986 105 A HN 1.497 nan 8.150 nan 0.000 0.505 106 S N 0.342 116.252 115.700 0.350 0.000 2.526 106 S HA 0.122 4.592 4.470 -0.000 0.000 0.220 106 S C -0.018 174.820 174.600 0.396 0.000 1.017 106 S CA -0.002 58.435 58.200 0.395 0.000 0.930 106 S CB 0.139 63.530 63.200 0.318 0.000 0.856 106 S HN 0.683 nan 8.310 nan 0.000 0.497 107 D N 2.280 122.831 120.400 0.253 0.000 2.411 107 D HA 0.447 5.087 4.640 -0.000 0.000 0.225 107 D C -0.820 175.596 176.300 0.194 0.000 1.156 107 D CA 0.164 54.309 54.000 0.241 0.000 0.874 107 D CB 0.795 41.706 40.800 0.185 0.000 1.034 107 D HN 0.407 nan 8.370 nan 0.000 0.502 108 I N 1.715 122.431 120.570 0.243 0.000 2.563 108 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 108 I C -0.090 176.102 176.117 0.125 0.000 1.123 108 I CA -0.526 60.823 61.300 0.082 0.000 1.059 108 I CB 1.900 39.759 38.000 -0.235 0.000 1.229 108 I HN 0.037 nan 8.210 nan 0.000 0.442 109 E N 4.493 124.784 120.200 0.152 0.000 2.334 109 E HA 0.705 5.055 4.350 -0.000 0.000 0.256 109 E C -1.201 175.360 176.600 -0.065 0.000 0.958 109 E CA -1.294 55.141 56.400 0.057 0.000 0.821 109 E CB 2.542 32.280 29.700 0.063 0.000 1.269 109 E HN 0.308 nan 8.360 nan 0.000 0.413 110 M N 1.977 121.497 119.600 -0.133 0.000 2.142 110 M HA 0.351 4.831 4.480 -0.000 0.000 0.299 110 M C -2.078 174.116 176.300 -0.176 0.000 0.960 110 M CA -0.320 54.820 55.300 -0.267 0.000 0.920 110 M CB 0.796 32.987 32.600 -0.680 0.000 1.541 110 M HN 0.358 nan 8.290 nan 0.000 0.429 111 L N 4.558 125.703 121.223 -0.130 0.000 2.317 111 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 111 L C 0.113 176.949 176.870 -0.057 0.000 1.024 111 L CA -0.819 53.968 54.840 -0.088 0.000 0.810 111 L CB 1.604 43.600 42.059 -0.105 0.000 1.240 111 L HN 0.651 nan 8.230 nan 0.000 0.427 112 R N 2.437 122.926 120.500 -0.018 0.000 2.573 112 R HA 0.301 4.641 4.340 -0.000 0.000 0.272 112 R C -1.615 174.697 176.300 0.020 0.000 1.009 112 R CA -1.624 54.485 56.100 0.014 0.000 1.059 112 R CB 1.259 31.580 30.300 0.035 0.000 1.112 112 R HN 0.284 nan 8.270 nan 0.000 0.517 113 P HA -0.242 nan 4.420 nan 0.000 0.217 113 P C 0.022 177.343 177.300 0.035 0.000 1.158 113 P CA 1.583 64.710 63.100 0.044 0.000 0.887 113 P CB 0.218 31.948 31.700 0.051 0.000 0.792 114 E N -1.487 118.732 120.200 0.032 0.000 2.502 114 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 114 E C 1.840 178.456 176.600 0.026 0.000 1.062 114 E CA 0.180 56.596 56.400 0.028 0.000 0.867 114 E CB -0.100 29.616 29.700 0.026 0.000 0.888 114 E HN 0.393 nan 8.360 nan 0.000 0.510 115 Q N 0.110 119.925 119.800 0.025 0.000 2.391 115 Q HA 0.107 4.447 4.340 -0.000 0.000 0.243 115 Q C 1.823 177.836 176.000 0.022 0.000 0.874 115 Q CA -0.146 55.671 55.803 0.024 0.000 0.950 115 Q CB 0.583 29.332 28.738 0.018 0.000 1.103 115 Q HN 0.272 nan 8.270 nan 0.000 0.544 116 L N 0.758 121.988 121.223 0.010 0.000 1.899 116 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 116 L C 2.216 179.108 176.870 0.036 0.000 1.091 116 L CA 2.340 57.181 54.840 0.000 0.000 0.781 116 L CB -0.925 41.140 42.059 0.009 0.000 0.886 116 L HN 0.416 nan 8.230 nan 0.000 0.430 117 T N -2.458 112.119 114.554 0.038 0.000 2.684 117 T HA -0.372 3.978 4.350 -0.000 0.000 0.259 117 T C 1.537 176.260 174.700 0.037 0.000 1.086 117 T CA 2.615 64.737 62.100 0.037 0.000 1.155 117 T CB -2.076 66.810 68.868 0.029 0.000 0.848 117 T HN 0.717 nan 8.240 nan 0.000 0.464 118 T N -1.237 113.339 114.554 0.037 0.000 3.118 118 T HA -0.001 4.348 4.350 -0.000 0.000 0.260 118 T C 0.836 175.555 174.700 0.031 0.000 1.139 118 T CA 0.030 62.146 62.100 0.025 0.000 1.085 118 T CB -0.938 67.940 68.868 0.017 0.000 0.934 118 T HN 0.749 nan 8.240 nan 0.000 0.518 119 H N 3.723 122.763 119.070 -0.050 0.000 3.167 119 H HA 0.004 4.560 4.556 -0.000 0.000 0.306 119 H C -1.218 174.084 175.328 -0.042 0.000 0.965 119 H CA -0.954 55.047 56.048 -0.077 0.000 1.408 119 H CB 1.104 30.774 29.762 -0.153 0.000 1.406 119 H HN 0.085 nan 8.280 nan 0.000 0.576 120 P HA -0.257 nan 4.420 nan 0.000 0.216 120 P C 1.443 178.644 177.300 -0.165 0.000 1.154 120 P CA 1.289 64.220 63.100 -0.282 0.000 0.865 120 P CB -0.164 31.380 31.700 -0.259 0.000 0.789 121 F N 0.565 120.259 119.950 -0.427 0.000 2.234 121 F HA 0.003 4.530 4.527 -0.000 0.000 0.296 121 F C 2.248 178.108 175.800 0.100 0.000 1.089 121 F CA 0.915 58.885 58.000 -0.051 0.000 1.343 121 F CB -0.997 38.081 39.000 0.130 0.000 1.040 121 F HN -0.296 nan 8.300 nan 0.000 0.498 122 L N 0.218 121.486 121.223 0.076 0.000 2.201 122 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 122 L C 2.466 179.286 176.870 -0.083 0.000 1.105 122 L CA 1.176 55.992 54.840 -0.040 0.000 0.775 122 L CB -0.800 41.332 42.059 0.122 0.000 0.913 122 L HN 0.255 nan 8.230 nan 0.000 0.440 123 Q N 0.986 120.754 119.800 -0.053 0.000 2.354 123 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 123 Q C 2.013 177.983 176.000 -0.050 0.000 0.933 123 Q CA 1.056 56.834 55.803 -0.042 0.000 0.901 123 Q CB 0.139 28.863 28.738 -0.024 0.000 1.007 123 Q HN 0.421 nan 8.270 nan 0.000 0.495 124 R N 0.675 121.131 120.500 -0.074 0.000 2.254 124 R HA 0.101 4.441 4.340 -0.000 0.000 0.195 124 R C 0.471 176.741 176.300 -0.050 0.000 0.957 124 R CA 0.491 56.571 56.100 -0.035 0.000 1.024 124 R CB 0.387 30.695 30.300 0.013 0.000 0.952 124 R HN 0.136 nan 8.270 nan 0.000 0.484 125 V N -0.492 119.320 119.914 -0.170 0.000 2.465 125 V HA 0.605 4.725 4.120 -0.000 0.000 0.279 125 V C 0.677 176.714 176.094 -0.095 0.000 1.045 125 V CA -0.756 61.447 62.300 -0.162 0.000 0.938 125 V CB 1.161 32.768 31.823 -0.359 0.000 0.986 125 V HN 0.161 nan 8.190 nan 0.000 0.467 126 G N 4.448 113.217 108.800 -0.051 0.000 2.525 126 G HA2 0.441 4.401 3.960 -0.000 0.000 0.276 126 G HA3 0.441 4.401 3.960 -0.000 0.000 0.276 126 G C -2.520 172.309 174.900 -0.118 0.000 1.388 126 G CA -1.298 43.764 45.100 -0.063 0.000 1.050 126 G HN 0.759 nan 8.290 nan 0.000 0.520 127 P HA 0.010 nan 4.420 nan 0.000 0.264 127 P C -0.439 176.761 177.300 -0.168 0.000 1.179 127 P CA 0.243 63.252 63.100 -0.153 0.000 0.763 127 P CB 0.483 32.076 31.700 -0.179 0.000 0.806 128 D N 2.703 123.020 120.400 -0.138 0.000 2.316 128 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 128 D C 1.311 177.521 176.300 -0.149 0.000 1.171 128 D CA -0.302 53.618 54.000 -0.134 0.000 0.856 128 D CB 1.108 41.839 40.800 -0.115 0.000 1.090 128 D HN 0.140 nan 8.370 nan 0.000 0.476 129 V N 2.970 122.789 119.914 -0.158 0.000 2.660 129 V HA -0.196 3.924 4.120 -0.000 0.000 0.257 129 V C 1.816 177.825 176.094 -0.142 0.000 1.088 129 V CA 1.184 63.392 62.300 -0.154 0.000 1.106 129 V CB -0.734 31.003 31.823 -0.143 0.000 0.686 129 V HN 0.576 nan 8.190 nan 0.000 0.481 130 L N 0.430 121.553 121.223 -0.166 0.000 2.629 130 L HA 0.301 4.641 4.340 -0.000 0.000 0.230 130 L C 0.796 177.554 176.870 -0.186 0.000 1.151 130 L CA 0.153 54.867 54.840 -0.210 0.000 0.924 130 L CB -0.264 41.589 42.059 -0.343 0.000 1.137 130 L HN 0.341 nan 8.230 nan 0.000 0.457 131 D N 0.919 121.233 120.400 -0.143 0.000 2.316 131 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 131 D C -1.637 174.606 176.300 -0.094 0.000 1.171 131 D CA -1.769 52.161 54.000 -0.116 0.000 0.856 131 D CB 2.017 42.755 40.800 -0.104 0.000 1.090 131 D HN -0.093 nan 8.370 nan 0.000 0.476 132 P HA -0.135 nan 4.420 nan 0.000 0.217 132 P C 0.858 178.124 177.300 -0.057 0.000 1.148 132 P CA 1.119 64.185 63.100 -0.056 0.000 0.834 132 P CB 0.263 31.937 31.700 -0.043 0.000 0.783 133 N N -1.028 117.635 118.700 -0.061 0.000 2.244 133 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 133 N C 0.419 175.888 175.510 -0.067 0.000 1.016 133 N CA -0.123 52.892 53.050 -0.058 0.000 0.866 133 N CB -0.348 38.105 38.487 -0.056 0.000 0.980 133 N HN 0.065 nan 8.380 nan 0.000 0.430 134 L N 2.415 123.589 121.223 -0.082 0.000 2.433 134 L HA 0.063 4.403 4.340 -0.000 0.000 0.275 134 L C 0.356 177.167 176.870 -0.098 0.000 1.128 134 L CA 0.385 55.167 54.840 -0.098 0.000 0.875 134 L CB 0.057 42.043 42.059 -0.122 0.000 1.171 134 L HN 0.033 nan 8.230 nan 0.000 0.463 135 T N 2.562 117.058 114.554 -0.096 0.000 2.950 135 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 135 T C -1.997 172.618 174.700 -0.140 0.000 1.035 135 T CA -1.836 60.201 62.100 -0.104 0.000 1.028 135 T CB 1.484 70.305 68.868 -0.078 0.000 1.109 135 T HN 0.358 nan 8.240 nan 0.000 0.514 136 P HA -0.077 nan 4.420 nan 0.000 0.215 136 P C 1.216 178.407 177.300 -0.181 0.000 1.157 136 P CA 1.168 64.082 63.100 -0.310 0.000 0.868 136 P CB 0.029 31.355 31.700 -0.624 0.000 0.788 137 E N -0.836 119.293 120.200 -0.118 0.000 2.118 137 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 137 E C 1.956 178.534 176.600 -0.037 0.000 0.992 137 E CA 0.990 57.360 56.400 -0.051 0.000 0.804 137 E CB -1.043 28.640 29.700 -0.029 0.000 0.741 137 E HN 0.044 nan 8.360 nan 0.000 0.458 138 V N 0.141 120.022 119.914 -0.055 0.000 2.307 138 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 138 V C 2.167 178.236 176.094 -0.041 0.000 1.045 138 V CA 1.390 63.663 62.300 -0.044 0.000 1.024 138 V CB -0.336 31.450 31.823 -0.063 0.000 0.651 138 V HN 0.158 nan 8.190 nan 0.000 0.449 139 V N -0.262 119.605 119.914 -0.079 0.000 2.594 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 139 V C 2.345 178.450 176.094 0.018 0.000 1.069 139 V CA 1.909 64.158 62.300 -0.085 0.000 1.082 139 V CB -0.706 31.035 31.823 -0.137 0.000 0.680 139 V HN 0.508 nan 8.190 nan 0.000 0.469 140 K N -0.289 120.119 120.400 0.013 0.000 2.288 140 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 140 K C 2.089 178.741 176.600 0.086 0.000 1.048 140 K CA 1.005 57.325 56.287 0.056 0.000 0.956 140 K CB 0.128 32.650 32.500 0.037 0.000 0.746 140 K HN 0.341 nan 8.250 nan 0.000 0.461 141 E N 0.575 120.820 120.200 0.075 0.000 2.250 141 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 141 E C 1.725 178.415 176.600 0.151 0.000 0.986 141 E CA 0.680 57.135 56.400 0.091 0.000 0.849 141 E CB 0.132 29.868 29.700 0.060 0.000 0.797 141 E HN 0.131 nan 8.360 nan 0.000 0.482 142 R N -0.312 120.299 120.500 0.185 0.000 2.073 142 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 142 R C 2.177 178.798 176.300 0.535 0.000 1.120 142 R CA 1.017 57.324 56.100 0.344 0.000 0.967 142 R CB -0.194 30.237 30.300 0.219 0.000 0.862 142 R HN 0.200 nan 8.270 nan 0.000 0.436 143 L N 0.551 122.039 121.223 0.442 0.000 2.046 143 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 143 L C 2.252 179.271 176.870 0.248 0.000 1.077 143 L CA 1.279 56.334 54.840 0.359 0.000 0.747 143 L CB -0.289 41.931 42.059 0.267 0.000 0.896 143 L HN 0.245 nan 8.230 nan 0.000 0.432 144 L N -0.642 120.701 121.223 0.199 0.000 2.313 144 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 144 L C 1.548 178.496 176.870 0.129 0.000 1.119 144 L CA -0.190 54.736 54.840 0.142 0.000 0.809 144 L CB -0.433 41.691 42.059 0.108 0.000 0.933 144 L HN 0.305 nan 8.230 nan 0.000 0.449 145 S N 0.665 116.467 115.700 0.169 0.000 2.571 145 S HA -0.036 4.434 4.470 -0.000 0.000 0.298 145 S C -1.491 173.144 174.600 0.058 0.000 1.280 145 S CA -0.866 57.410 58.200 0.127 0.000 1.052 145 S CB 0.454 63.774 63.200 0.200 0.000 0.799 145 S HN -0.022 nan 8.310 nan 0.000 0.501 146 P HA -0.073 nan 4.420 nan 0.000 0.223 146 P C 1.324 178.557 177.300 -0.110 0.000 1.144 146 P CA 0.912 63.991 63.100 -0.036 0.000 0.783 146 P CB 0.036 31.715 31.700 -0.034 0.000 0.771 147 R N -1.637 118.736 120.500 -0.211 0.000 2.210 147 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 147 R C 0.606 176.463 176.300 -0.738 0.000 1.010 147 R CA 0.895 56.688 56.100 -0.512 0.000 1.008 147 R CB 0.047 29.914 30.300 -0.723 0.000 0.923 147 R HN 0.154 nan 8.270 nan 0.000 0.469 148 F N -0.497 119.453 119.950 -0.001 0.000 2.856 148 F HA 0.242 4.769 4.527 -0.000 0.000 0.338 148 F C 1.625 177.374 175.800 -0.084 0.000 1.100 148 F CA -0.580 57.360 58.000 -0.100 0.000 1.150 148 F CB 0.222 39.080 39.000 -0.236 0.000 1.101 148 F HN -0.092 nan 8.300 nan 0.000 0.548 149 R N 0.227 120.787 120.500 0.099 0.000 2.081 149 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 149 R C 1.097 177.419 176.300 0.037 0.000 1.131 149 R CA 2.184 58.333 56.100 0.082 0.000 0.960 149 R CB -0.851 29.482 30.300 0.056 0.000 0.856 149 R HN 0.174 nan 8.270 nan 0.000 0.436 150 N N -0.052 118.649 118.700 0.002 0.000 2.383 150 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 150 N C -0.570 174.915 175.510 -0.042 0.000 1.141 150 N CA -0.250 52.782 53.050 -0.030 0.000 0.851 150 N CB 0.380 38.846 38.487 -0.034 0.000 0.976 150 N HN 0.043 nan 8.380 nan 0.000 0.465 151 R N 1.207 121.699 120.500 -0.013 0.000 2.298 151 R HA 0.120 4.460 4.340 -0.000 0.000 0.310 151 R C -0.151 176.108 176.300 -0.068 0.000 1.068 151 R CA -0.076 56.019 56.100 -0.009 0.000 0.957 151 R CB 0.399 30.729 30.300 0.050 0.000 1.003 151 R HN 0.363 nan 8.270 nan 0.000 0.454 152 Q N 2.013 121.756 119.800 -0.095 0.000 2.311 152 Q HA 0.006 4.346 4.340 -0.000 0.000 0.272 152 Q C 0.367 176.357 176.000 -0.017 0.000 1.012 152 Q CA 0.004 55.703 55.803 -0.173 0.000 0.891 152 Q CB 0.407 29.064 28.738 -0.135 0.000 1.201 152 Q HN 0.380 nan 8.270 nan 0.000 0.391 153 F N 1.372 121.330 119.950 0.013 0.000 2.529 153 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 153 F C 1.828 177.666 175.800 0.064 0.000 1.114 153 F CA 0.678 58.698 58.000 0.032 0.000 1.467 153 F CB -1.253 37.798 39.000 0.085 0.000 1.096 153 F HN 0.669 nan 8.300 nan 0.000 0.586 154 A N 0.648 123.583 122.820 0.192 0.000 1.841 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 154 A C 2.664 180.334 177.584 0.143 0.000 1.199 154 A CA 2.105 54.236 52.037 0.157 0.000 0.621 154 A CB -1.387 17.619 19.000 0.009 0.000 0.835 154 A HN 0.388 nan 8.150 nan 0.000 0.445 155 G N -1.335 107.519 108.800 0.090 0.000 2.492 155 G HA2 0.127 4.087 3.960 -0.000 0.000 0.214 155 G HA3 0.127 4.087 3.960 -0.000 0.000 0.214 155 G C 1.419 176.374 174.900 0.092 0.000 1.147 155 G CA 0.761 45.911 45.100 0.083 0.000 0.809 155 G HN 0.368 nan 8.290 nan 0.000 0.533 156 L N 0.933 122.204 121.223 0.080 0.000 1.997 156 L HA -0.099 4.241 4.340 -0.000 0.000 0.216 156 L C 2.688 179.613 176.870 0.092 0.000 1.074 156 L CA 1.620 56.473 54.840 0.020 0.000 0.763 156 L CB -0.434 41.566 42.059 -0.097 0.000 0.890 156 L HN 0.207 nan 8.230 nan 0.000 0.434 157 L N -1.401 119.892 121.223 0.116 0.000 2.353 157 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 157 L C 2.012 178.934 176.870 0.086 0.000 1.133 157 L CA 0.783 55.689 54.840 0.110 0.000 0.798 157 L CB -0.453 41.660 42.059 0.090 0.000 0.922 157 L HN 0.330 nan 8.230 nan 0.000 0.445 158 L N -1.838 119.442 121.223 0.094 0.000 2.590 158 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 158 L C 0.566 177.495 176.870 0.099 0.000 1.099 158 L CA -0.216 54.674 54.840 0.084 0.000 0.872 158 L CB -0.059 42.052 42.059 0.087 0.000 1.088 158 L HN 0.082 nan 8.230 nan 0.000 0.479 159 D N 0.863 121.331 120.400 0.114 0.000 2.312 159 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 159 D C 0.685 177.065 176.300 0.133 0.000 1.150 159 D CA 0.082 54.162 54.000 0.134 0.000 0.870 159 D CB 1.405 42.291 40.800 0.144 0.000 1.153 159 D HN 0.015 nan 8.370 nan 0.000 0.457 160 Q N 2.613 122.504 119.800 0.151 0.000 2.425 160 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 160 Q C 1.401 177.440 176.000 0.065 0.000 0.933 160 Q CA 0.212 56.086 55.803 0.117 0.000 0.939 160 Q CB 0.363 29.236 28.738 0.225 0.000 1.044 160 Q HN 0.606 nan 8.270 nan 0.000 0.513 161 A N -0.153 122.745 122.820 0.129 0.000 2.014 161 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 161 A C 1.681 179.361 177.584 0.160 0.000 1.163 161 A CA 0.634 52.779 52.037 0.179 0.000 0.652 161 A CB -0.300 18.877 19.000 0.293 0.000 0.808 161 A HN 0.293 nan 8.150 nan 0.000 0.449 162 F N -0.433 119.364 119.950 -0.256 0.000 2.148 162 F HA 0.430 4.957 4.527 -0.000 0.000 0.285 162 F C 0.271 175.847 175.800 -0.374 0.000 1.092 162 F CA 0.421 57.978 58.000 -0.738 0.000 1.218 162 F CB 0.136 38.576 39.000 -0.933 0.000 1.059 162 F HN -0.031 nan 8.300 nan 0.000 0.490 163 L N 1.025 122.015 121.223 -0.388 0.000 2.491 163 L HA 0.499 4.839 4.340 -0.000 0.000 0.267 163 L C -0.705 176.060 176.870 -0.176 0.000 0.971 163 L CA -1.039 53.556 54.840 -0.409 0.000 0.857 163 L CB 1.434 43.173 42.059 -0.534 0.000 1.226 163 L HN 0.092 nan 8.230 nan 0.000 0.408 164 A N 1.880 124.612 122.820 -0.147 0.000 2.454 164 A HA 0.644 4.964 4.320 -0.000 0.000 0.260 164 A C 1.057 178.595 177.584 -0.076 0.000 1.106 164 A CA 0.901 52.892 52.037 -0.076 0.000 0.780 164 A CB 0.391 19.342 19.000 -0.082 0.000 1.044 164 A HN 1.111 nan 8.150 nan 0.000 0.498 165 G N 1.492 110.271 108.800 -0.035 0.000 2.617 165 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.197 165 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.197 165 G C 0.153 175.001 174.900 -0.086 0.000 1.017 165 G CA -0.221 44.842 45.100 -0.061 0.000 0.713 165 G HN 0.745 nan 8.290 nan 0.000 0.481 166 L N 2.371 123.541 121.223 -0.089 0.000 2.477 166 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 166 L C 1.329 178.135 176.870 -0.107 0.000 1.157 166 L CA 0.487 55.255 54.840 -0.121 0.000 0.889 166 L CB 0.548 42.562 42.059 -0.075 0.000 1.158 166 L HN 0.365 nan 8.230 nan 0.000 0.473 167 G N 1.501 110.174 108.800 -0.212 0.000 2.938 167 G HA2 0.094 4.054 3.960 -0.000 0.000 0.258 167 G HA3 0.094 4.054 3.960 -0.000 0.000 0.258 167 G C 0.469 175.272 174.900 -0.162 0.000 1.356 167 G CA -0.470 44.535 45.100 -0.158 0.000 1.052 167 G HN 0.569 nan 8.290 nan 0.000 0.550 168 N N -1.435 117.215 118.700 -0.083 0.000 2.459 168 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 168 N C 1.782 177.226 175.510 -0.109 0.000 1.046 168 N CA 1.372 54.406 53.050 -0.027 0.000 0.904 168 N CB -0.153 38.385 38.487 0.085 0.000 0.964 168 N HN 0.568 nan 8.380 nan 0.000 0.444 169 Y N -0.975 119.116 120.300 -0.349 0.000 2.365 169 Y HA 0.265 4.815 4.550 -0.000 0.000 0.293 169 Y C 1.677 177.401 175.900 -0.294 0.000 1.119 169 Y CA 0.586 58.209 58.100 -0.796 0.000 1.203 169 Y CB -0.636 36.934 38.460 -1.484 0.000 1.026 169 Y HN -0.039 nan 8.280 nan 0.000 0.549 170 L N 0.468 121.398 121.223 -0.488 0.000 2.095 170 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 170 L C 2.908 179.743 176.870 -0.059 0.000 1.080 170 L CA 1.368 56.068 54.840 -0.234 0.000 0.759 170 L CB -0.562 41.241 42.059 -0.426 0.000 0.914 170 L HN 0.184 nan 8.230 nan 0.000 0.439 171 R N 0.721 121.164 120.500 -0.095 0.000 2.249 171 R HA -0.264 4.075 4.340 -0.000 0.000 0.229 171 R C 2.111 178.411 176.300 -0.000 0.000 1.104 171 R CA 3.339 59.426 56.100 -0.023 0.000 0.876 171 R CB -0.865 29.435 30.300 -0.001 0.000 0.871 171 R HN 0.313 nan 8.270 nan 0.000 0.426 172 V N -1.400 118.492 119.914 -0.036 0.000 2.913 172 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 172 V C 1.982 178.135 176.094 0.098 0.000 1.098 172 V CA 1.746 64.004 62.300 -0.072 0.000 1.121 172 V CB -0.420 31.278 31.823 -0.208 0.000 0.714 172 V HN 0.331 nan 8.190 nan 0.000 0.487 173 E N 0.379 120.684 120.200 0.175 0.000 2.152 173 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 173 E C 2.035 178.839 176.600 0.340 0.000 0.983 173 E CA 1.083 57.666 56.400 0.305 0.000 0.818 173 E CB -0.115 29.862 29.700 0.461 0.000 0.758 173 E HN 0.626 nan 8.360 nan 0.000 0.467 174 I N 0.938 121.641 120.570 0.222 0.000 2.252 174 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 174 I C 2.347 178.550 176.117 0.144 0.000 1.102 174 I CA 0.854 62.254 61.300 0.167 0.000 1.385 174 I CB -0.350 37.695 38.000 0.075 0.000 1.064 174 I HN 0.043 nan 8.210 nan 0.000 0.414 175 L N -1.533 119.767 121.223 0.129 0.000 2.046 175 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 175 L C 2.415 179.382 176.870 0.161 0.000 1.077 175 L CA 1.542 56.452 54.840 0.117 0.000 0.747 175 L CB -0.727 41.388 42.059 0.093 0.000 0.896 175 L HN 0.475 nan 8.230 nan 0.000 0.432 176 W N 1.061 122.392 121.300 0.052 0.000 2.425 176 W HA -0.234 4.426 4.660 -0.000 0.000 0.277 176 W C 2.488 179.039 176.519 0.052 0.000 1.231 176 W CA 1.185 58.567 57.345 0.062 0.000 1.248 176 W CB 0.061 29.567 29.460 0.076 0.000 1.117 176 W HN 0.112 nan 8.180 nan 0.000 0.568 177 Q N 0.859 120.739 119.800 0.134 0.000 2.378 177 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 177 Q C 1.321 177.210 176.000 -0.184 0.000 0.954 177 Q CA 1.945 57.685 55.803 -0.106 0.000 0.901 177 Q CB -0.204 28.659 28.738 0.208 0.000 0.981 177 Q HN 0.308 nan 8.270 nan 0.000 0.483 178 V N -4.623 115.222 119.914 -0.115 0.000 3.159 178 V HA 0.560 4.680 4.120 -0.000 0.000 0.333 178 V C 0.996 177.032 176.094 -0.096 0.000 1.424 178 V CA 0.123 62.365 62.300 -0.096 0.000 1.125 178 V CB -0.110 31.687 31.823 -0.044 0.000 1.075 178 V HN 0.191 nan 8.190 nan 0.000 0.482 179 G N 1.255 109.961 108.800 -0.156 0.000 2.187 179 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 179 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 179 G C -0.076 174.803 174.900 -0.035 0.000 1.000 179 G CA 1.064 46.090 45.100 -0.123 0.000 0.718 179 G HN 0.619 nan 8.290 nan 0.000 0.519 180 L N 0.266 121.506 121.223 0.028 0.000 2.344 180 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 180 L C 1.464 178.479 176.870 0.241 0.000 1.035 180 L CA -0.382 54.522 54.840 0.108 0.000 0.807 180 L CB 1.687 43.847 42.059 0.169 0.000 1.237 180 L HN 0.383 nan 8.230 nan 0.000 0.442 181 T N -1.638 113.173 114.554 0.428 0.000 3.070 181 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 181 T C 1.036 175.962 174.700 0.376 0.000 1.221 181 T CA 0.197 62.505 62.100 0.347 0.000 0.926 181 T CB 0.607 69.624 68.868 0.248 0.000 2.158 181 T HN 0.589 nan 8.240 nan 0.000 0.573 182 G N 0.718 109.638 108.800 0.200 0.000 2.497 182 G HA2 0.049 4.009 3.960 -0.000 0.000 0.210 182 G HA3 0.049 4.009 3.960 -0.000 0.000 0.210 182 G C 0.654 175.485 174.900 -0.115 0.000 1.177 182 G CA -0.022 45.198 45.100 0.200 0.000 0.822 182 G HN 0.876 nan 8.290 nan 0.000 0.550 183 N N 1.189 119.641 118.700 -0.412 0.000 3.178 183 N HA 0.210 4.950 4.740 -0.000 0.000 0.300 183 N C -0.877 174.194 175.510 -0.731 0.000 1.242 183 N CA -0.129 52.635 53.050 -0.477 0.000 1.192 183 N CB 0.040 38.303 38.487 -0.373 0.000 1.463 183 N HN 0.211 nan 8.380 nan 0.000 0.539 184 H N 0.544 119.401 119.070 -0.356 0.000 2.782 184 H HA 0.341 4.897 4.556 -0.000 0.000 0.347 184 H C -0.497 174.025 175.328 -1.343 0.000 1.038 184 H CA -0.755 54.947 56.048 -0.576 0.000 1.255 184 H CB 1.370 30.959 29.762 -0.287 0.000 1.623 184 H HN 0.306 nan 8.280 nan 0.000 0.525 185 K N 1.098 121.089 120.400 -0.682 0.000 2.130 185 K HA 0.462 4.782 4.320 -0.000 0.000 0.268 185 K C 0.751 177.182 176.600 -0.282 0.000 0.983 185 K CA -0.609 55.335 56.287 -0.572 0.000 0.893 185 K CB 1.702 34.067 32.500 -0.225 0.000 1.066 185 K HN 0.628 nan 8.250 nan 0.000 0.450 186 A N 2.814 125.714 122.820 0.133 0.000 2.276 186 A HA -0.138 4.182 4.320 -0.000 0.000 0.205 186 A C 1.480 179.189 177.584 0.209 0.000 1.234 186 A CA 1.108 53.420 52.037 0.458 0.000 0.797 186 A CB -0.640 18.628 19.000 0.446 0.000 0.769 186 A HN 0.850 nan 8.150 nan 0.000 0.491 187 K N -1.893 118.567 120.400 0.101 0.000 2.387 187 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 187 K C -0.032 176.601 176.600 0.055 0.000 1.127 187 K CA 0.394 56.723 56.287 0.069 0.000 0.950 187 K CB 0.188 32.709 32.500 0.035 0.000 1.017 187 K HN 0.101 nan 8.250 nan 0.000 0.519 188 D N 2.195 122.619 120.400 0.039 0.000 2.434 188 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 188 D C -0.236 176.096 176.300 0.053 0.000 1.166 188 D CA 0.087 54.108 54.000 0.035 0.000 0.830 188 D CB 0.289 41.099 40.800 0.016 0.000 0.960 188 D HN 0.200 nan 8.370 nan 0.000 0.497 189 L N -1.130 120.141 121.223 0.080 0.000 2.319 189 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 189 L C -0.063 176.844 176.870 0.062 0.000 1.011 189 L CA -1.558 53.330 54.840 0.081 0.000 0.818 189 L CB 0.225 42.368 42.059 0.140 0.000 1.316 189 L HN -0.229 nan 8.230 nan 0.000 0.432 190 N N 0.290 119.017 118.700 0.044 0.000 2.424 190 N HA 0.462 5.202 4.740 -0.000 0.000 0.257 190 N C 0.882 176.415 175.510 0.038 0.000 1.250 190 N CA 0.036 53.105 53.050 0.033 0.000 0.946 190 N CB 0.637 39.136 38.487 0.019 0.000 1.175 190 N HN 0.918 nan 8.380 nan 0.000 0.477 191 A N 0.304 123.143 122.820 0.032 0.000 1.972 191 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 191 A C 2.165 179.765 177.584 0.027 0.000 1.169 191 A CA 1.807 53.864 52.037 0.034 0.000 0.635 191 A CB -1.511 17.506 19.000 0.028 0.000 0.810 191 A HN 0.868 nan 8.150 nan 0.000 0.446 192 A N -0.684 122.144 122.820 0.013 0.000 1.873 192 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 192 A C 2.134 179.716 177.584 -0.003 0.000 1.186 192 A CA 1.637 53.671 52.037 -0.004 0.000 0.616 192 A CB -0.585 18.407 19.000 -0.014 0.000 0.823 192 A HN 0.627 nan 8.150 nan 0.000 0.442 193 Q N -1.080 118.725 119.800 0.008 0.000 2.020 193 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 193 Q C 2.101 178.116 176.000 0.026 0.000 0.982 193 Q CA 1.508 57.318 55.803 0.011 0.000 0.838 193 Q CB -0.376 28.377 28.738 0.026 0.000 0.899 193 Q HN 0.537 nan 8.270 nan 0.000 0.423 194 L N 1.588 122.840 121.223 0.048 0.000 2.043 194 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 194 L C 2.120 179.038 176.870 0.080 0.000 1.075 194 L CA 2.730 57.608 54.840 0.063 0.000 0.752 194 L CB -1.054 41.050 42.059 0.076 0.000 0.891 194 L HN 0.401 nan 8.230 nan 0.000 0.432 195 D N -1.417 119.032 120.400 0.082 0.000 2.097 195 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 195 D C 2.089 178.508 176.300 0.199 0.000 0.989 195 D CA 1.681 55.772 54.000 0.152 0.000 0.827 195 D CB -0.775 nan 40.800 nan 0.000 0.966 195 D HN 0.622 nan 8.370 nan 0.000 0.456 196 A N -0.230 122.609 122.820 0.032 0.000 1.902 196 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 196 A C 2.386 180.006 177.584 0.060 0.000 1.181 196 A CA 1.433 53.472 52.037 0.003 0.000 0.623 196 A CB -0.571 18.402 19.000 -0.044 0.000 0.818 196 A HN 0.518 nan 8.150 nan 0.000 0.443 197 L N -0.634 120.605 121.223 0.026 0.000 1.970 197 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 197 L C 3.024 179.899 176.870 0.008 0.000 1.071 197 L CA 1.673 56.498 54.840 -0.025 0.000 0.751 197 L CB -0.590 41.404 42.059 -0.108 0.000 0.889 197 L HN 0.446 nan 8.230 nan 0.000 0.432 198 A N -0.697 122.147 122.820 0.040 0.000 1.892 198 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 198 A C 1.855 179.412 177.584 -0.043 0.000 1.188 198 A CA 2.263 54.296 52.037 -0.006 0.000 0.631 198 A CB -1.112 17.877 19.000 -0.018 0.000 0.822 198 A HN 0.652 nan 8.150 nan 0.000 0.447 199 H N -0.612 118.442 119.070 -0.028 0.000 2.423 199 H HA 0.157 4.713 4.556 -0.000 0.000 0.297 199 H C 2.349 177.664 175.328 -0.021 0.000 1.075 199 H CA 1.315 57.348 56.048 -0.024 0.000 1.342 199 H CB -0.200 29.549 29.762 -0.022 0.000 1.395 199 H HN 0.542 nan 8.280 nan 0.000 0.530 200 A N 0.615 123.494 122.820 0.098 0.000 1.897 200 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 200 A C 2.095 179.694 177.584 0.026 0.000 1.181 200 A CA 0.838 52.911 52.037 0.060 0.000 0.620 200 A CB -0.674 18.353 19.000 0.045 0.000 0.821 200 A HN 0.340 nan 8.150 nan 0.000 0.443 201 L N -0.642 120.575 121.223 -0.010 0.000 2.551 201 L HA -0.115 4.225 4.340 -0.000 0.000 0.230 201 L C 1.780 178.611 176.870 -0.065 0.000 1.163 201 L CA 0.610 55.424 54.840 -0.043 0.000 0.826 201 L CB -0.352 41.669 42.059 -0.062 0.000 0.943 201 L HN 0.395 nan 8.230 nan 0.000 0.452 202 L N -2.501 118.694 121.223 -0.047 0.000 2.694 202 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 202 L C 2.102 178.970 176.870 -0.004 0.000 1.048 202 L CA 0.074 54.882 54.840 -0.054 0.000 0.887 202 L CB -0.035 41.974 42.059 -0.084 0.000 1.265 202 L HN 0.045 nan 8.230 nan 0.000 0.492 203 E N 1.126 121.344 120.200 0.029 0.000 2.028 203 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 203 E C 2.220 178.889 176.600 0.115 0.000 0.988 203 E CA 1.254 57.694 56.400 0.067 0.000 0.799 203 E CB 0.101 29.838 29.700 0.062 0.000 0.755 203 E HN 0.362 nan 8.360 nan 0.000 0.447 204 I N 1.015 121.653 120.570 0.115 0.000 2.127 204 I HA -0.210 3.960 4.170 -0.000 0.000 0.241 204 I C -0.745 175.413 176.117 0.068 0.000 1.075 204 I CA 1.172 62.574 61.300 0.170 0.000 1.334 204 I CB -1.371 36.747 38.000 0.197 0.000 1.040 204 I HN 0.056 nan 8.210 nan 0.000 0.405 205 P HA -0.177 nan 4.420 nan 0.000 0.214 205 P C 1.444 178.766 177.300 0.036 0.000 1.163 205 P CA 1.709 64.781 63.100 -0.046 0.000 0.889 205 P CB -0.118 31.542 31.700 -0.066 0.000 0.790 206 R N -2.347 118.206 120.500 0.089 0.000 2.120 206 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 206 R C 2.243 178.681 176.300 0.230 0.000 1.123 206 R CA 1.040 57.246 56.100 0.177 0.000 0.975 206 R CB -0.946 29.436 30.300 0.137 0.000 0.866 206 R HN 0.205 nan 8.270 nan 0.000 0.446 207 F N 1.808 121.777 119.950 0.032 0.000 2.098 207 F HA -0.182 4.345 4.527 -0.000 0.000 0.294 207 F C 2.456 178.239 175.800 -0.028 0.000 1.107 207 F CA 1.595 59.615 58.000 0.033 0.000 1.234 207 F CB -0.565 38.489 39.000 0.089 0.000 1.002 207 F HN -0.037 nan 8.300 nan 0.000 0.472 208 S N -0.505 115.074 115.700 -0.203 0.000 2.383 208 S HA -0.325 4.145 4.470 -0.000 0.000 0.229 208 S C 2.018 176.510 174.600 -0.181 0.000 1.030 208 S CA 1.366 59.316 58.200 -0.416 0.000 1.002 208 S CB -1.711 61.090 63.200 -0.665 0.000 0.829 208 S HN 0.590 nan 8.310 nan 0.000 0.467 209 Y N 2.702 122.910 120.300 -0.153 0.000 2.333 209 Y HA 0.193 4.743 4.550 -0.000 0.000 0.290 209 Y C 2.221 178.062 175.900 -0.098 0.000 1.144 209 Y CA 0.483 58.525 58.100 -0.096 0.000 1.228 209 Y CB -0.620 37.801 38.460 -0.065 0.000 0.985 209 Y HN 0.347 nan 8.280 nan 0.000 0.542 210 A N -1.426 121.169 122.820 -0.375 0.000 2.303 210 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 210 A C 1.729 179.097 177.584 -0.361 0.000 1.205 210 A CA 0.969 52.755 52.037 -0.419 0.000 0.875 210 A CB -0.493 18.392 19.000 -0.192 0.000 0.910 210 A HN 0.498 nan 8.150 nan 0.000 0.501 211 T N -4.113 110.201 114.554 -0.400 0.000 3.051 211 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 211 T C 0.944 175.496 174.700 -0.247 0.000 0.916 211 T CA 0.054 61.941 62.100 -0.355 0.000 0.894 211 T CB -0.313 68.234 68.868 -0.534 0.000 1.251 211 T HN 0.319 nan 8.240 nan 0.000 0.517 224 L N -0.231 121.139 121.223 0.245 0.000 2.381 224 L HA 0.853 5.192 4.340 -0.000 0.000 0.274 224 L C -0.060 176.841 176.870 0.052 0.000 0.988 224 L CA -0.977 53.848 54.840 -0.025 0.000 0.824 224 L CB 0.195 42.220 42.059 -0.058 0.000 1.263 224 L HN 0.792 nan 8.230 nan 0.000 0.410 225 F N 3.712 123.464 119.950 -0.330 0.000 2.629 225 F HA 0.514 5.041 4.527 -0.000 0.000 0.377 225 F C 0.908 176.590 175.800 -0.197 0.000 1.101 225 F CA 0.608 58.565 58.000 -0.071 0.000 1.301 225 F CB 0.551 39.419 39.000 -0.220 0.000 1.062 225 F HN 0.797 nan 8.300 nan 0.000 0.583 226 R N 4.704 124.520 120.500 -1.141 0.000 2.626 226 R HA 0.514 4.854 4.340 -0.000 0.000 0.274 226 R C -1.963 173.626 176.300 -1.186 0.000 1.031 226 R CA -0.958 54.525 56.100 -1.029 0.000 0.898 226 R CB 0.801 30.833 30.300 -0.447 0.000 1.222 226 R HN 0.352 nan 8.270 nan 0.000 0.455 227 F N 2.120 121.719 119.950 -0.586 0.000 2.443 227 F HA 0.290 4.817 4.527 -0.000 0.000 0.353 227 F C 1.331 176.932 175.800 -0.332 0.000 1.101 227 F CA -0.590 57.208 58.000 -0.336 0.000 1.226 227 F CB 0.703 39.709 39.000 0.010 0.000 1.140 227 F HN 0.480 nan 8.300 nan 0.000 0.557 228 K N 1.982 122.222 120.400 -0.266 0.000 2.276 228 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 228 K C 1.443 177.764 176.600 -0.465 0.000 1.052 228 K CA 1.184 57.111 56.287 -0.600 0.000 0.984 228 K CB -0.043 31.536 32.500 -1.536 0.000 0.836 228 K HN 0.577 nan 8.250 nan 0.000 0.490 229 V N -3.190 116.559 119.914 -0.276 0.000 3.368 229 V HA 0.293 4.413 4.120 -0.000 0.000 0.255 229 V C 0.499 176.581 176.094 -0.021 0.000 1.466 229 V CA -0.479 61.730 62.300 -0.152 0.000 1.095 229 V CB -0.521 31.225 31.823 -0.128 0.000 0.899 229 V HN -0.009 nan 8.190 nan 0.000 0.440 230 F N 4.998 124.869 119.950 -0.132 0.000 2.440 230 F HA 0.198 4.725 4.527 -0.000 0.000 0.379 230 F C 1.117 176.798 175.800 -0.198 0.000 1.061 230 F CA 0.689 58.530 58.000 -0.265 0.000 1.026 230 F CB -1.382 37.326 39.000 -0.488 0.000 0.967 230 F HN 0.524 nan 8.300 nan 0.000 0.547 231 H N 3.949 122.733 119.070 -0.477 0.000 2.861 231 H HA -0.208 4.348 4.556 -0.000 0.000 0.289 231 H C 0.944 176.130 175.328 -0.237 0.000 1.176 231 H CA 1.168 56.946 56.048 -0.450 0.000 1.146 231 H CB -1.084 28.237 29.762 -0.735 0.000 1.330 231 H HN 0.731 nan 8.280 nan 0.000 0.379 232 R N 1.399 121.860 120.500 -0.064 0.000 2.633 232 R HA 0.040 4.380 4.340 -0.000 0.000 0.348 232 R C 0.292 176.558 176.300 -0.057 0.000 1.100 232 R CA -0.089 55.980 56.100 -0.051 0.000 1.068 232 R CB 0.625 30.890 30.300 -0.058 0.000 1.351 232 R HN 0.318 nan 8.270 nan 0.000 0.575 233 D N -0.560 119.812 120.400 -0.046 0.000 2.399 233 D HA 0.036 4.676 4.640 -0.000 0.000 0.241 233 D C 1.019 177.292 176.300 -0.045 0.000 1.133 233 D CA 1.076 55.046 54.000 -0.051 0.000 0.890 233 D CB 1.192 41.977 40.800 -0.026 0.000 1.201 233 D HN 0.203 nan 8.370 nan 0.000 0.432 234 G N 1.600 110.367 108.800 -0.054 0.000 2.268 234 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.240 234 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.240 234 G C 0.317 175.192 174.900 -0.042 0.000 1.010 234 G CA 0.257 45.331 45.100 -0.043 0.000 0.618 234 G HN 0.644 nan 8.290 nan 0.000 0.516 235 E N 1.850 122.022 120.200 -0.047 0.000 2.312 235 E HA 0.407 4.757 4.350 -0.000 0.000 0.259 235 E C -2.296 174.278 176.600 -0.043 0.000 1.122 235 E CA -1.390 54.985 56.400 -0.042 0.000 0.922 235 E CB 1.408 31.081 29.700 -0.045 0.000 1.109 235 E HN 0.281 nan 8.360 nan 0.000 0.442 236 P HA 0.061 nan 4.420 nan 0.000 0.282 236 P C -0.207 177.085 177.300 -0.013 0.000 1.249 236 P CA -0.417 62.672 63.100 -0.018 0.000 0.806 236 P CB 0.819 32.515 31.700 -0.007 0.000 0.984 237 C N 3.224 122.534 119.300 0.016 0.000 2.629 237 C HA 0.086 4.546 4.460 -0.000 0.000 0.410 237 C C 1.997 177.042 174.990 0.093 0.000 1.339 237 C CA 0.059 59.115 59.018 0.064 0.000 1.810 237 C CB -1.462 26.362 27.740 0.140 0.000 2.549 237 C HN 0.632 nan 8.230 nan 0.000 0.589 238 E N 2.318 122.571 120.200 0.089 0.000 2.463 238 E HA -0.146 4.204 4.350 -0.000 0.000 0.201 238 E C 2.053 178.782 176.600 0.215 0.000 1.045 238 E CA 0.672 57.140 56.400 0.114 0.000 0.872 238 E CB 0.217 29.956 29.700 0.065 0.000 0.797 238 E HN 0.713 nan 8.360 nan 0.000 0.538 239 R N -0.221 120.458 120.500 0.297 0.000 2.076 239 R HA 0.008 4.348 4.340 -0.000 0.000 0.203 239 R C 2.170 178.547 176.300 0.128 0.000 1.229 239 R CA 1.199 57.438 56.100 0.232 0.000 1.094 239 R CB -0.025 30.422 30.300 0.244 0.000 0.991 239 R HN 0.339 nan 8.270 nan 0.000 0.471 240 C N -0.936 118.441 119.300 0.128 0.000 3.038 240 C HA 0.542 5.002 4.460 -0.000 0.000 0.279 240 C C 1.316 176.347 174.990 0.068 0.000 1.276 240 C CA -0.013 59.055 59.018 0.083 0.000 1.697 240 C CB -0.005 27.784 27.740 0.082 0.000 2.032 240 C HN 0.783 nan 8.230 nan 0.000 0.636 241 G N 1.423 110.268 108.800 0.074 0.000 2.184 241 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 241 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 241 G C 0.165 175.084 174.900 0.031 0.000 0.975 241 G CA 0.452 45.580 45.100 0.046 0.000 0.642 241 G HN 0.706 nan 8.290 nan 0.000 0.536 242 S N 0.782 116.504 115.700 0.038 0.000 2.580 242 S HA 0.542 5.012 4.470 -0.000 0.000 0.274 242 S C 0.928 175.517 174.600 -0.019 0.000 1.329 242 S CA -0.534 57.672 58.200 0.009 0.000 1.036 242 S CB 0.642 63.849 63.200 0.011 0.000 0.919 242 S HN 0.301 nan 8.310 nan 0.000 0.515 243 I N 3.371 123.915 120.570 -0.044 0.000 2.505 243 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 243 I C 0.561 176.606 176.117 -0.120 0.000 1.104 243 I CA 0.043 61.303 61.300 -0.067 0.000 1.387 243 I CB -0.853 37.112 38.000 -0.060 0.000 1.404 243 I HN 0.531 nan 8.210 nan 0.000 0.528 244 I N 6.788 127.288 120.570 -0.117 0.000 2.754 244 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 244 I C 1.055 177.047 176.117 -0.208 0.000 1.166 244 I CA 0.235 61.431 61.300 -0.173 0.000 1.417 244 I CB 0.506 38.432 38.000 -0.122 0.000 1.382 244 I HN 0.602 nan 8.210 nan 0.000 0.588 245 E N 5.078 125.069 120.200 -0.348 0.000 2.450 245 E HA 0.638 4.988 4.350 -0.000 0.000 0.248 245 E C -0.841 175.732 176.600 -0.044 0.000 0.930 245 E CA -1.104 55.137 56.400 -0.264 0.000 0.854 245 E CB 2.290 31.716 29.700 -0.456 0.000 1.355 245 E HN 0.383 nan 8.360 nan 0.000 0.402 246 K N -0.370 120.110 120.400 0.132 0.000 2.578 246 K HA 0.498 4.818 4.320 -0.000 0.000 0.287 246 K C -1.372 175.418 176.600 0.316 0.000 1.010 246 K CA -0.276 56.172 56.287 0.268 0.000 0.889 246 K CB 2.524 35.115 32.500 0.152 0.000 1.514 246 K HN 0.547 nan 8.250 nan 0.000 0.424 247 T N -0.487 114.246 114.554 0.299 0.000 2.617 247 T HA 0.175 4.525 4.350 -0.000 0.000 0.258 247 T C -1.823 172.970 174.700 0.155 0.000 2.080 247 T CA -0.537 61.685 62.100 0.204 0.000 0.956 247 T CB 0.650 69.643 68.868 0.208 0.000 2.249 247 T HN 0.569 nan 8.240 nan 0.000 0.417 248 T N 2.632 117.217 114.554 0.051 0.000 2.829 248 T HA 0.771 5.121 4.350 -0.000 0.000 0.280 248 T C -1.297 173.305 174.700 -0.163 0.000 0.999 248 T CA -0.767 61.330 62.100 -0.006 0.000 0.983 248 T CB 1.243 70.119 68.868 0.012 0.000 0.968 248 T HN 0.464 nan 8.240 nan 0.000 0.446 249 L N 2.603 123.674 121.223 -0.253 0.000 2.482 249 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 249 L C -0.072 176.681 176.870 -0.195 0.000 0.967 249 L CA -0.217 54.372 54.840 -0.418 0.000 0.851 249 L CB 1.292 42.696 42.059 -1.092 0.000 1.242 249 L HN 0.974 nan 8.230 nan 0.000 0.404 250 S N 1.696 117.321 115.700 -0.124 0.000 3.783 250 S HA -0.164 4.306 4.470 -0.000 0.000 0.360 250 S C 0.766 175.363 174.600 -0.005 0.000 1.006 250 S CA 1.026 59.199 58.200 -0.046 0.000 1.115 250 S CB -1.398 61.792 63.200 -0.017 0.000 0.893 250 S HN 1.266 nan 8.310 nan 0.000 0.475 251 S N -1.893 113.800 115.700 -0.010 0.000 3.410 251 S HA -0.272 4.198 4.470 -0.000 0.000 0.369 251 S C -0.105 174.524 174.600 0.048 0.000 0.961 251 S CA 1.686 59.897 58.200 0.017 0.000 1.248 251 S CB -1.011 62.200 63.200 0.018 0.000 0.914 251 S HN 1.071 nan 8.310 nan 0.000 0.497 252 R N -0.042 120.499 120.500 0.067 0.000 2.594 252 R HA 0.574 4.914 4.340 -0.000 0.000 0.265 252 R C -3.194 173.206 176.300 0.166 0.000 1.070 252 R CA -1.755 54.415 56.100 0.117 0.000 0.909 252 R CB 1.192 31.570 30.300 0.130 0.000 1.243 252 R HN 0.116 nan 8.270 nan 0.000 0.455 253 P HA 0.037 nan 4.420 nan 0.000 0.266 253 P C -0.797 176.693 177.300 0.317 0.000 1.193 253 P CA 0.164 63.391 63.100 0.212 0.000 0.770 253 P CB 0.333 32.138 31.700 0.176 0.000 0.836 254 F N 2.649 122.663 119.950 0.108 0.000 2.432 254 F HA 0.382 4.909 4.527 -0.000 0.000 0.247 254 F C 0.652 176.584 175.800 0.221 0.000 0.972 254 F CA 1.047 59.127 58.000 0.133 0.000 1.083 254 F CB -0.425 38.626 39.000 0.085 0.000 1.285 254 F HN 0.371 nan 8.300 nan 0.000 0.693 255 Y N -0.360 120.214 120.300 0.455 0.000 2.577 255 Y HA 0.224 4.774 4.550 -0.000 0.000 0.021 255 Y C -0.678 175.515 175.900 0.488 0.000 1.787 255 Y CA -1.302 57.007 58.100 0.349 0.000 1.371 255 Y CB -2.358 nan 38.460 nan 0.000 2.023 255 Y HN 1.095 nan 8.280 nan 0.000 0.263 256 W N 0.513 121.829 121.300 0.026 0.000 2.832 256 W HA 0.647 5.307 4.660 -0.000 0.000 0.431 256 W C -0.549 176.042 176.519 0.119 0.000 0.926 256 W CA -0.777 56.614 57.345 0.076 0.000 1.086 256 W CB 0.517 30.027 29.460 0.083 0.000 1.483 256 W HN 2.097 nan 8.180 nan 0.000 0.582 261 Q N 1.478 120.966 119.800 -0.520 0.000 2.292 261 Q HA 0.783 5.123 4.340 -0.000 0.000 0.270 261 Q C -0.573 175.052 176.000 -0.624 0.000 1.024 261 Q CA 0.110 55.727 55.803 -0.310 0.000 0.768 261 Q CB 1.290 30.122 28.738 0.157 0.000 1.250 261 Q HN 0.759 nan 8.270 nan 0.000 0.447 262 H N 0.000 119.157 119.070 0.146 0.000 2.539 262 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 262 H CA 0.000 56.126 56.048 0.129 0.000 1.023 262 H CB 0.000 29.804 29.762 0.070 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496