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 2evt_1_A DATA FIRST_RESID 5 DATA SEQUENCE AEHLLKPLPA DKQIETGPFL EAVSHLPPFF DCLGSPVFTP IKAVISGNIT DATA SEQUENCE KIKAVYDTNP AKFRTLQNIL EVEKEMYGAE WPKVGATLAL MWLKRGLRFI DATA SEQUENCE QVFLQSICDG ERDENHPNLI RVNATKAYEM ALKKYHGWIV QKIFQAALYA DATA SEQUENCE APYKSDFLKA LSKXXXXTEE ECLEKIRLFL VNYTATIDVI YEMYTQMNAE DATA SEQUENCE LNYKV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.433 177.584 -0.252 0.000 1.274 5 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 5 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 6 E N -0.315 119.679 120.200 -0.345 0.000 2.450 6 E HA 0.692 5.037 4.350 -0.009 0.000 0.272 6 E C -1.331 174.929 176.600 -0.566 0.000 0.967 6 E CA -0.300 55.892 56.400 -0.347 0.000 0.818 6 E CB 0.691 30.323 29.700 -0.113 0.000 1.401 6 E HN 0.592 nan 8.360 nan 0.000 0.450 7 H N 0.422 119.560 119.070 0.113 0.000 2.596 7 H HA 0.297 4.848 4.556 -0.010 0.000 0.240 7 H C -0.699 174.816 175.328 0.310 0.000 1.406 7 H CA -0.395 55.776 56.048 0.205 0.000 1.504 7 H CB -0.102 29.831 29.762 0.286 0.000 1.688 7 H HN 0.437 nan 8.280 nan 0.000 0.546 8 L N 1.962 123.387 121.223 0.336 0.000 2.439 8 L HA 0.129 4.464 4.340 -0.009 0.000 0.269 8 L C 0.453 177.468 176.870 0.242 0.000 1.179 8 L CA -0.660 54.357 54.840 0.296 0.000 0.828 8 L CB 0.567 42.733 42.059 0.178 0.000 1.106 8 L HN 0.128 nan 8.230 nan 0.000 0.467 9 L N 2.665 123.990 121.223 0.170 0.000 2.452 9 L HA 0.151 4.486 4.340 -0.009 0.000 0.267 9 L C 0.617 177.560 176.870 0.122 0.000 1.188 9 L CA 0.279 55.213 54.840 0.156 0.000 0.821 9 L CB 0.095 42.247 42.059 0.155 0.000 1.102 9 L HN 0.422 nan 8.230 nan 0.000 0.470 10 K N 2.368 122.843 120.400 0.125 0.000 2.494 10 K HA 0.064 4.379 4.320 -0.009 0.000 0.273 10 K C -2.143 174.503 176.600 0.077 0.000 0.970 10 K CA -1.231 55.116 56.287 0.099 0.000 0.963 10 K CB -0.116 32.444 32.500 0.100 0.000 0.913 10 K HN 0.347 nan 8.250 nan 0.000 0.502 11 P HA -0.017 nan 4.420 nan 0.000 0.269 11 P C -0.343 176.982 177.300 0.041 0.000 1.209 11 P CA -0.020 63.107 63.100 0.044 0.000 0.776 11 P CB 0.432 32.155 31.700 0.038 0.000 0.876 12 L N 4.843 126.084 121.223 0.029 0.000 2.477 12 L HA 0.140 4.475 4.340 -0.009 0.000 0.272 12 L C -1.381 175.501 176.870 0.020 0.000 1.157 12 L CA -1.321 53.532 54.840 0.022 0.000 0.889 12 L CB 0.095 42.161 42.059 0.011 0.000 1.158 12 L HN 0.333 nan 8.230 nan 0.000 0.473 13 P HA 0.147 nan 4.420 nan 0.000 0.276 13 P C 0.174 177.481 177.300 0.013 0.000 1.244 13 P CA -0.497 62.614 63.100 0.019 0.000 0.801 13 P CB 1.097 32.810 31.700 0.021 0.000 1.006 14 A N 1.831 124.658 122.820 0.012 0.000 1.933 14 A HA -0.202 4.113 4.320 -0.009 0.000 0.218 14 A C 1.542 179.129 177.584 0.006 0.000 1.175 14 A CA 2.007 54.049 52.037 0.008 0.000 0.628 14 A CB -1.263 17.742 19.000 0.008 0.000 0.814 14 A HN 0.685 nan 8.150 nan 0.000 0.444 15 D N -1.344 119.060 120.400 0.007 0.000 2.363 15 D HA -0.075 4.560 4.640 -0.009 0.000 0.220 15 D C 0.554 176.856 176.300 0.003 0.000 0.994 15 D CA 0.714 54.717 54.000 0.005 0.000 0.890 15 D CB -0.513 40.290 40.800 0.005 0.000 0.906 15 D HN 0.487 nan 8.370 nan 0.000 0.530 16 K N -0.900 119.502 120.400 0.003 0.000 3.160 16 K HA -0.150 4.165 4.320 -0.009 0.000 0.280 16 K C -0.700 175.896 176.600 -0.006 0.000 1.154 16 K CA 0.559 56.845 56.287 -0.001 0.000 0.822 16 K CB -1.284 31.215 32.500 -0.001 0.000 1.239 16 K HN 0.303 nan 8.250 nan 0.000 0.489 17 Q N 0.689 120.488 119.800 -0.001 0.000 2.509 17 Q HA 0.292 4.626 4.340 -0.009 0.000 0.230 17 Q C 0.046 176.045 176.000 -0.002 0.000 1.089 17 Q CA -0.134 55.667 55.803 -0.003 0.000 0.901 17 Q CB 0.341 29.083 28.738 0.005 0.000 1.208 17 Q HN 0.293 nan 8.270 nan 0.000 0.529 18 I N 1.892 122.446 120.570 -0.026 0.000 2.598 18 I HA -0.067 4.098 4.170 -0.009 0.000 0.284 18 I C 0.894 177.004 176.117 -0.011 0.000 1.140 18 I CA 0.356 61.636 61.300 -0.033 0.000 1.420 18 I CB 0.388 38.315 38.000 -0.122 0.000 1.387 18 I HN 0.219 nan 8.210 nan 0.000 0.553 19 E N 4.895 125.116 120.200 0.034 0.000 2.324 19 E HA 0.047 4.392 4.350 -0.009 0.000 0.271 19 E C 0.726 177.357 176.600 0.052 0.000 1.028 19 E CA -0.132 56.302 56.400 0.057 0.000 0.890 19 E CB 0.834 30.579 29.700 0.075 0.000 1.004 19 E HN 0.621 nan 8.360 nan 0.000 0.431 20 T N 2.793 117.353 114.554 0.011 0.000 2.674 20 T HA -0.162 4.183 4.350 -0.009 0.000 0.265 20 T C 1.783 176.337 174.700 -0.244 0.000 1.039 20 T CA 1.383 63.426 62.100 -0.094 0.000 1.150 20 T CB -0.335 68.428 68.868 -0.176 0.000 0.864 20 T HN 0.744 nan 8.240 nan 0.000 0.427 21 G N 2.527 111.074 108.800 -0.420 0.000 2.514 21 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.217 21 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.217 21 G C -0.663 174.190 174.900 -0.079 0.000 1.198 21 G CA 0.839 45.745 45.100 -0.324 0.000 0.780 21 G HN 0.419 nan 8.290 nan 0.000 0.565 22 P HA -0.049 nan 4.420 nan 0.000 0.218 22 P C 1.519 178.865 177.300 0.077 0.000 1.149 22 P CA 0.474 63.606 63.100 0.054 0.000 0.817 22 P CB -0.083 31.669 31.700 0.087 0.000 0.785 23 F N 0.654 120.580 119.950 -0.039 0.000 2.075 23 F HA -0.163 4.356 4.527 -0.012 0.000 0.297 23 F C 1.937 177.720 175.800 -0.030 0.000 1.113 23 F CA 1.550 59.543 58.000 -0.013 0.000 1.218 23 F CB -1.080 37.911 39.000 -0.015 0.000 0.984 23 F HN -0.273 nan 8.300 nan 0.000 0.472 24 L N 0.087 121.215 121.223 -0.159 0.000 2.083 24 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 24 L C 2.448 179.158 176.870 -0.265 0.000 1.083 24 L CA 1.821 56.500 54.840 -0.269 0.000 0.752 24 L CB -0.847 41.124 42.059 -0.147 0.000 0.899 24 L HN 0.249 nan 8.230 nan 0.000 0.433 25 E N 0.562 120.642 120.200 -0.199 0.000 2.051 25 E HA -0.212 4.133 4.350 -0.009 0.000 0.192 25 E C 2.135 178.474 176.600 -0.434 0.000 0.991 25 E CA 1.480 57.738 56.400 -0.238 0.000 0.799 25 E CB -0.050 29.587 29.700 -0.105 0.000 0.748 25 E HN 0.369 nan 8.360 nan 0.000 0.449 26 A N 0.591 123.250 122.820 -0.268 0.000 1.845 26 A HA -0.143 4.171 4.320 -0.009 0.000 0.215 26 A C 2.518 179.971 177.584 -0.218 0.000 1.195 26 A CA 2.187 54.118 52.037 -0.177 0.000 0.616 26 A CB -1.250 17.768 19.000 0.030 0.000 0.832 26 A HN 0.459 nan 8.150 nan 0.000 0.443 27 V N -0.737 119.023 119.914 -0.256 0.000 2.913 27 V HA -0.132 3.983 4.120 -0.009 0.000 0.260 27 V C 2.234 178.250 176.094 -0.129 0.000 1.098 27 V CA 2.218 64.426 62.300 -0.154 0.000 1.121 27 V CB -1.364 30.271 31.823 -0.315 0.000 0.714 27 V HN 0.733 nan 8.190 nan 0.000 0.487 28 S N -0.006 115.537 115.700 -0.262 0.000 2.507 28 S HA -0.196 4.268 4.470 -0.009 0.000 0.235 28 S C 1.662 176.203 174.600 -0.100 0.000 0.988 28 S CA 1.193 59.276 58.200 -0.196 0.000 0.944 28 S CB -0.948 62.109 63.200 -0.237 0.000 0.762 28 S HN 0.779 nan 8.310 nan 0.000 0.526 29 H N 0.825 119.895 119.070 -0.001 0.000 2.547 29 H HA 0.356 4.906 4.556 -0.009 0.000 0.266 29 H C 1.690 177.130 175.328 0.186 0.000 0.988 29 H CA 0.236 56.301 56.048 0.029 0.000 1.147 29 H CB -0.167 29.604 29.762 0.015 0.000 1.365 29 H HN 0.419 nan 8.280 nan 0.000 0.589 30 L N 0.343 121.753 121.223 0.312 0.000 2.127 30 L HA 0.015 4.350 4.340 -0.009 0.000 0.203 30 L C -0.422 176.753 176.870 0.509 0.000 1.080 30 L CA 0.488 55.592 54.840 0.439 0.000 0.768 30 L CB -1.185 41.077 42.059 0.337 0.000 0.924 30 L HN 0.139 nan 8.230 nan 0.000 0.444 31 P HA -0.113 nan 4.420 nan 0.000 0.216 31 P C -1.447 176.038 177.300 0.308 0.000 1.150 31 P CA 1.383 64.664 63.100 0.302 0.000 0.843 31 P CB -1.039 30.712 31.700 0.084 0.000 0.787 32 P HA -0.137 nan 4.420 nan 0.000 0.219 32 P C 1.051 178.313 177.300 -0.064 0.000 1.146 32 P CA 1.141 64.227 63.100 -0.022 0.000 0.808 32 P CB -0.607 30.980 31.700 -0.189 0.000 0.779 33 F N -2.318 117.698 119.950 0.111 0.000 2.293 33 F HA -0.028 4.496 4.527 -0.005 0.000 0.300 33 F C 1.857 177.630 175.800 -0.045 0.000 1.086 33 F CA 1.002 58.992 58.000 -0.017 0.000 1.375 33 F CB -1.197 37.738 39.000 -0.109 0.000 1.045 33 F HN -0.138 nan 8.300 nan 0.000 0.516 34 F N 0.147 120.213 119.950 0.193 0.000 2.451 34 F HA -0.138 4.381 4.527 -0.014 0.000 0.299 34 F C 1.787 177.653 175.800 0.110 0.000 1.101 34 F CA 0.817 58.893 58.000 0.126 0.000 1.436 34 F CB -0.313 38.753 39.000 0.110 0.000 1.074 34 F HN -0.034 nan 8.300 nan 0.000 0.553 35 D N -0.894 119.641 120.400 0.224 0.000 2.355 35 D HA -0.053 4.582 4.640 -0.009 0.000 0.206 35 D C 2.312 178.658 176.300 0.077 0.000 1.010 35 D CA 0.907 54.987 54.000 0.133 0.000 0.875 35 D CB -0.687 40.158 40.800 0.075 0.000 0.966 35 D HN 0.391 nan 8.370 nan 0.000 0.512 36 C N 0.195 119.520 119.300 0.042 0.000 2.409 36 C HA 0.141 4.596 4.460 -0.009 0.000 0.284 36 C C 0.863 175.876 174.990 0.039 0.000 1.354 36 C CA -0.251 58.770 59.018 0.006 0.000 1.787 36 C CB -1.052 26.675 27.740 -0.021 0.000 1.900 36 C HN 0.147 nan 8.230 nan 0.000 0.520 37 L N 0.603 121.872 121.223 0.077 0.000 2.661 37 L HA 0.587 4.922 4.340 -0.009 0.000 0.263 37 L C -0.398 176.583 176.870 0.185 0.000 0.956 37 L CA 0.361 55.267 54.840 0.110 0.000 0.918 37 L CB 1.547 43.667 42.059 0.102 0.000 1.280 37 L HN 0.361 nan 8.230 nan 0.000 0.416 38 G N 1.200 110.142 108.800 0.236 0.000 2.505 38 G HA2 0.389 4.344 3.960 -0.009 0.000 0.292 38 G HA3 0.389 4.344 3.960 -0.009 0.000 0.292 38 G C -0.568 174.469 174.900 0.228 0.000 1.332 38 G CA -0.121 45.218 45.100 0.398 0.000 1.286 38 G HN 0.516 nan 8.290 nan 0.000 0.606 39 S N 2.483 118.259 115.700 0.126 0.000 2.624 39 S HA 0.554 5.018 4.470 -0.009 0.000 0.263 39 S C -1.332 173.176 174.600 -0.155 0.000 1.287 39 S CA -0.975 57.177 58.200 -0.080 0.000 0.990 39 S CB 1.746 64.831 63.200 -0.192 0.000 0.950 39 S HN 0.196 nan 8.310 nan 0.000 0.561 40 P HA 0.051 nan 4.420 nan 0.000 0.239 40 P C 1.129 178.286 177.300 -0.238 0.000 1.184 40 P CA 0.227 63.238 63.100 -0.149 0.000 0.760 40 P CB -0.292 31.338 31.700 -0.117 0.000 0.884 41 V N -1.751 117.916 119.914 -0.411 0.000 2.453 41 V HA -0.174 3.941 4.120 -0.009 0.000 0.247 41 V C 1.808 177.641 176.094 -0.434 0.000 1.048 41 V CA 1.553 63.569 62.300 -0.473 0.000 1.049 41 V CB -1.521 29.941 31.823 -0.602 0.000 0.672 41 V HN 0.093 nan 8.190 nan 0.000 0.457 42 F N 0.280 120.179 119.950 -0.085 0.000 2.748 42 F HA -0.007 4.515 4.527 -0.009 0.000 0.299 42 F C 2.402 178.120 175.800 -0.137 0.000 1.154 42 F CA 0.633 58.591 58.000 -0.071 0.000 1.446 42 F CB -1.023 38.031 39.000 0.089 0.000 1.112 42 F HN 0.002 nan 8.300 nan 0.000 0.584 43 T N 1.209 115.728 114.554 -0.057 0.000 2.737 43 T HA -0.148 4.197 4.350 -0.009 0.000 0.269 43 T C -0.491 174.065 174.700 -0.239 0.000 1.040 43 T CA 1.526 63.549 62.100 -0.129 0.000 1.142 43 T CB -1.061 67.734 68.868 -0.122 0.000 0.861 43 T HN 0.139 nan 8.240 nan 0.000 0.456 44 P HA -0.048 nan 4.420 nan 0.000 0.216 44 P C 1.256 178.292 177.300 -0.439 0.000 1.153 44 P CA 1.009 63.798 63.100 -0.517 0.000 0.858 44 P CB -0.144 30.932 31.700 -1.040 0.000 0.789 45 I N -0.643 119.665 120.570 -0.437 0.000 2.233 45 I HA -0.175 3.990 4.170 -0.009 0.000 0.243 45 I C 2.455 178.299 176.117 -0.455 0.000 1.093 45 I CA 1.384 62.530 61.300 -0.256 0.000 1.380 45 I CB -0.762 37.108 38.000 -0.217 0.000 1.067 45 I HN -0.160 nan 8.210 nan 0.000 0.413 46 K N 1.306 121.240 120.400 -0.776 0.000 2.074 46 K HA -0.238 4.077 4.320 -0.009 0.000 0.209 46 K C 2.142 178.482 176.600 -0.433 0.000 1.048 46 K CA 1.791 57.481 56.287 -0.994 0.000 0.926 46 K CB -0.170 31.914 32.500 -0.692 0.000 0.713 46 K HN 0.361 nan 8.250 nan 0.000 0.444 47 A N 0.368 123.026 122.820 -0.270 0.000 2.014 47 A HA -0.031 4.284 4.320 -0.009 0.000 0.218 47 A C 2.115 179.645 177.584 -0.090 0.000 1.163 47 A CA 1.024 52.969 52.037 -0.153 0.000 0.652 47 A CB -0.241 18.678 19.000 -0.135 0.000 0.808 47 A HN 0.169 nan 8.150 nan 0.000 0.449 48 V N 0.051 119.937 119.914 -0.046 0.000 2.490 48 V HA -0.268 3.847 4.120 -0.009 0.000 0.250 48 V C 2.300 178.425 176.094 0.052 0.000 1.061 48 V CA 2.100 64.429 62.300 0.048 0.000 1.064 48 V CB -0.656 31.270 31.823 0.171 0.000 0.670 48 V HN 0.580 nan 8.190 nan 0.000 0.461 49 I N -0.873 119.698 120.570 0.001 0.000 2.296 49 I HA -0.123 4.042 4.170 -0.009 0.000 0.242 49 I C 2.655 178.773 176.117 0.001 0.000 1.087 49 I CA 1.453 62.774 61.300 0.035 0.000 1.393 49 I CB -0.388 37.642 38.000 0.050 0.000 1.093 49 I HN 0.208 nan 8.210 nan 0.000 0.421 50 S N 0.583 116.253 115.700 -0.051 0.000 2.345 50 S HA -0.101 4.364 4.470 -0.009 0.000 0.220 50 S C 2.139 176.720 174.600 -0.031 0.000 1.031 50 S CA 1.609 59.782 58.200 -0.044 0.000 0.996 50 S CB -0.701 62.455 63.200 -0.073 0.000 0.882 50 S HN 0.529 nan 8.310 nan 0.000 0.445 51 G N 1.871 110.646 108.800 -0.042 0.000 2.418 51 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.217 51 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.217 51 G C 1.486 176.378 174.900 -0.015 0.000 1.158 51 G CA 0.766 45.844 45.100 -0.036 0.000 0.771 51 G HN 0.509 nan 8.290 nan 0.000 0.545 52 N N 0.516 119.219 118.700 0.004 0.000 2.270 52 N HA 0.000 4.735 4.740 -0.009 0.000 0.181 52 N C 2.251 177.787 175.510 0.044 0.000 1.016 52 N CA 0.549 53.621 53.050 0.038 0.000 0.870 52 N CB -0.094 38.442 38.487 0.082 0.000 0.979 52 N HN 0.329 nan 8.380 nan 0.000 0.431 53 I N 1.063 121.652 120.570 0.030 0.000 2.208 53 I HA -0.257 3.908 4.170 -0.009 0.000 0.245 53 I C 2.007 178.134 176.117 0.017 0.000 1.097 53 I CA 1.110 62.421 61.300 0.017 0.000 1.363 53 I CB -0.468 37.521 38.000 -0.019 0.000 1.051 53 I HN 0.092 nan 8.210 nan 0.000 0.413 54 T N 0.552 115.110 114.554 0.008 0.000 2.720 54 T HA -0.202 4.143 4.350 -0.009 0.000 0.268 54 T C 1.880 176.590 174.700 0.017 0.000 1.037 54 T CA 1.389 63.495 62.100 0.010 0.000 1.144 54 T CB -0.157 68.710 68.868 -0.002 0.000 0.864 54 T HN 0.321 nan 8.240 nan 0.000 0.444 55 K N 0.468 120.878 120.400 0.016 0.000 2.057 55 K HA 0.056 4.370 4.320 -0.009 0.000 0.206 55 K C 2.187 178.799 176.600 0.020 0.000 1.050 55 K CA 1.098 57.394 56.287 0.015 0.000 0.935 55 K CB -0.263 32.244 32.500 0.012 0.000 0.715 55 K HN 0.324 nan 8.250 nan 0.000 0.439 56 I N 1.045 121.637 120.570 0.037 0.000 2.252 56 I HA -0.253 3.912 4.170 -0.009 0.000 0.245 56 I C 2.424 178.578 176.117 0.061 0.000 1.102 56 I CA 1.044 62.370 61.300 0.044 0.000 1.385 56 I CB -0.141 37.911 38.000 0.086 0.000 1.064 56 I HN 0.061 nan 8.210 nan 0.000 0.414 57 K N 1.547 121.991 120.400 0.073 0.000 2.063 57 K HA -0.203 4.112 4.320 -0.009 0.000 0.208 57 K C 2.121 178.797 176.600 0.127 0.000 1.048 57 K CA 1.660 58.022 56.287 0.124 0.000 0.928 57 K CB -0.213 32.337 32.500 0.083 0.000 0.713 57 K HN 0.302 nan 8.250 nan 0.000 0.442 58 A N 0.156 123.013 122.820 0.063 0.000 1.902 58 A HA -0.120 4.195 4.320 -0.009 0.000 0.217 58 A C 2.272 179.866 177.584 0.017 0.000 1.181 58 A CA 1.851 53.912 52.037 0.040 0.000 0.623 58 A CB -0.714 18.300 19.000 0.024 0.000 0.818 58 A HN 0.160 nan 8.150 nan 0.000 0.443 59 V N -1.397 118.495 119.914 -0.037 0.000 2.307 59 V HA -0.260 3.855 4.120 -0.009 0.000 0.245 59 V C 2.384 178.342 176.094 -0.226 0.000 1.045 59 V CA 2.050 64.236 62.300 -0.189 0.000 1.024 59 V CB -1.075 30.540 31.823 -0.347 0.000 0.651 59 V HN 0.725 nan 8.190 nan 0.000 0.449 60 Y N 1.594 121.771 120.300 -0.206 0.000 2.165 60 Y HA -0.257 4.289 4.550 -0.007 0.000 0.286 60 Y C 2.258 178.239 175.900 0.135 0.000 1.155 60 Y CA 2.042 60.144 58.100 0.004 0.000 1.164 60 Y CB -0.426 38.065 38.460 0.053 0.000 0.978 60 Y HN 0.314 nan 8.280 nan 0.000 0.513 61 D N -0.579 119.811 120.400 -0.017 0.000 2.178 61 D HA -0.155 4.480 4.640 -0.009 0.000 0.201 61 D C 2.342 178.605 176.300 -0.060 0.000 0.980 61 D CA 1.934 55.879 54.000 -0.091 0.000 0.842 61 D CB -0.574 40.248 40.800 0.038 0.000 0.948 61 D HN 0.605 nan 8.370 nan 0.000 0.472 62 T N -1.996 112.571 114.554 0.021 0.000 2.881 62 T HA -0.154 4.191 4.350 -0.009 0.000 0.270 62 T C 0.995 175.738 174.700 0.072 0.000 1.068 62 T CA 0.804 62.942 62.100 0.064 0.000 1.131 62 T CB 0.154 69.092 68.868 0.117 0.000 0.871 62 T HN -0.098 nan 8.240 nan 0.000 0.479 63 N N 0.669 119.433 118.700 0.106 0.000 2.884 63 N HA 0.250 4.985 4.740 -0.009 0.000 0.211 63 N C -2.824 172.675 175.510 -0.018 0.000 1.442 63 N CA -1.216 51.859 53.050 0.042 0.000 0.757 63 N CB 1.461 39.967 38.487 0.032 0.000 1.461 63 N HN -0.013 nan 8.380 nan 0.000 0.557 64 P HA -0.107 nan 4.420 nan 0.000 0.216 64 P C 1.173 178.449 177.300 -0.041 0.000 1.153 64 P CA 1.446 64.303 63.100 -0.405 0.000 0.858 64 P CB 0.384 31.832 31.700 -0.418 0.000 0.789 65 A N -0.273 122.520 122.820 -0.046 0.000 1.898 65 A HA -0.214 4.100 4.320 -0.009 0.000 0.216 65 A C 2.297 179.845 177.584 -0.061 0.000 1.181 65 A CA 1.972 53.998 52.037 -0.019 0.000 0.620 65 A CB -1.174 17.804 19.000 -0.037 0.000 0.819 65 A HN 0.143 nan 8.150 nan 0.000 0.442 66 K N -1.624 118.668 120.400 -0.180 0.000 2.148 66 K HA -0.068 4.247 4.320 -0.009 0.000 0.204 66 K C -0.082 176.254 176.600 -0.441 0.000 1.050 66 K CA 1.160 57.215 56.287 -0.387 0.000 0.942 66 K CB -0.155 31.960 32.500 -0.642 0.000 0.724 66 K HN 0.387 nan 8.250 nan 0.000 0.446 67 F N 0.566 120.571 119.950 0.092 0.000 2.925 67 F HA 0.342 4.864 4.527 -0.008 0.000 0.302 67 F C 1.398 177.364 175.800 0.278 0.000 1.189 67 F CA -0.549 57.562 58.000 0.185 0.000 1.346 67 F CB 0.208 39.360 39.000 0.254 0.000 0.954 67 F HN -0.060 nan 8.300 nan 0.000 0.506 68 R N 0.318 120.985 120.500 0.279 0.000 2.096 68 R HA -0.088 4.247 4.340 -0.009 0.000 0.235 68 R C 0.846 177.270 176.300 0.206 0.000 1.127 68 R CA 1.660 57.919 56.100 0.266 0.000 0.968 68 R CB -0.021 30.364 30.300 0.141 0.000 0.861 68 R HN 0.408 nan 8.270 nan 0.000 0.440 69 T N -3.804 110.842 114.554 0.153 0.000 2.940 69 T HA 0.296 4.641 4.350 -0.009 0.000 0.288 69 T C 1.285 176.045 174.700 0.100 0.000 1.045 69 T CA -0.903 61.253 62.100 0.093 0.000 1.018 69 T CB 1.456 70.355 68.868 0.052 0.000 1.151 69 T HN 0.015 nan 8.240 nan 0.000 0.529 70 L N 0.238 121.476 121.223 0.026 0.000 2.156 70 L HA -0.036 4.298 4.340 -0.009 0.000 0.208 70 L C 3.010 179.900 176.870 0.034 0.000 1.095 70 L CA 1.354 56.201 54.840 0.011 0.000 0.770 70 L CB -0.617 41.376 42.059 -0.110 0.000 0.914 70 L HN 0.798 nan 8.230 nan 0.000 0.439 71 Q N 0.846 120.654 119.800 0.013 0.000 2.084 71 Q HA -0.213 4.121 4.340 -0.009 0.000 0.202 71 Q C 1.901 177.925 176.000 0.039 0.000 0.978 71 Q CA 1.830 57.636 55.803 0.006 0.000 0.844 71 Q CB -0.110 28.624 28.738 -0.007 0.000 0.898 71 Q HN 0.361 nan 8.270 nan 0.000 0.426 72 N N 0.267 119.009 118.700 0.071 0.000 2.104 72 N HA -0.152 4.583 4.740 -0.009 0.000 0.190 72 N C 1.746 177.374 175.510 0.198 0.000 1.024 72 N CA 1.693 54.799 53.050 0.093 0.000 0.853 72 N CB -0.331 38.215 38.487 0.099 0.000 1.008 72 N HN 0.383 nan 8.380 nan 0.000 0.424 73 I N 0.406 121.152 120.570 0.294 0.000 2.163 73 I HA -0.276 3.889 4.170 -0.009 0.000 0.243 73 I C 1.834 178.125 176.117 0.291 0.000 1.085 73 I CA 0.930 62.463 61.300 0.388 0.000 1.347 73 I CB -0.222 37.926 38.000 0.245 0.000 1.044 73 I HN 0.039 nan 8.210 nan 0.000 0.408 74 L N 0.636 121.975 121.223 0.193 0.000 2.027 74 L HA -0.217 4.117 4.340 -0.009 0.000 0.206 74 L C 2.682 179.558 176.870 0.011 0.000 1.074 74 L CA 1.941 56.926 54.840 0.241 0.000 0.745 74 L CB -0.921 41.225 42.059 0.145 0.000 0.898 74 L HN 0.387 nan 8.230 nan 0.000 0.433 75 E N -1.013 119.155 120.200 -0.054 0.000 2.107 75 E HA -0.138 4.206 4.350 -0.009 0.000 0.191 75 E C 2.089 178.599 176.600 -0.150 0.000 0.982 75 E CA 1.421 57.717 56.400 -0.175 0.000 0.809 75 E CB -0.518 29.113 29.700 -0.115 0.000 0.756 75 E HN 0.288 nan 8.360 nan 0.000 0.459 76 V N 1.897 121.803 119.914 -0.014 0.000 2.358 76 V HA -0.213 3.902 4.120 -0.009 0.000 0.246 76 V C 2.214 178.353 176.094 0.076 0.000 1.047 76 V CA 2.183 64.496 62.300 0.021 0.000 1.035 76 V CB -0.464 31.399 31.823 0.068 0.000 0.658 76 V HN 0.268 nan 8.190 nan 0.000 0.452 77 E N -0.241 120.076 120.200 0.195 0.000 2.208 77 E HA -0.212 4.132 4.350 -0.009 0.000 0.193 77 E C 2.232 178.885 176.600 0.088 0.000 0.988 77 E CA 0.797 57.411 56.400 0.357 0.000 0.828 77 E CB -0.072 29.978 29.700 0.584 0.000 0.763 77 E HN 0.506 nan 8.360 nan 0.000 0.478 78 K N 1.238 121.269 120.400 -0.616 0.000 2.063 78 K HA -0.215 4.100 4.320 -0.009 0.000 0.208 78 K C 2.196 178.587 176.600 -0.348 0.000 1.048 78 K CA 1.213 56.892 56.287 -1.013 0.000 0.928 78 K CB 0.100 31.745 32.500 -1.424 0.000 0.713 78 K HN -0.052 nan 8.250 nan 0.000 0.442 79 E N 0.684 120.739 120.200 -0.242 0.000 2.077 79 E HA -0.182 4.163 4.350 -0.009 0.000 0.193 79 E C 1.984 178.523 176.600 -0.102 0.000 0.989 79 E CA 1.380 57.694 56.400 -0.143 0.000 0.800 79 E CB -0.050 29.576 29.700 -0.124 0.000 0.746 79 E HN 0.399 nan 8.360 nan 0.000 0.452 80 M N -0.971 118.570 119.600 -0.099 0.000 2.099 80 M HA -0.174 4.301 4.480 -0.009 0.000 0.262 80 M C 1.588 177.706 176.300 -0.304 0.000 1.067 80 M CA 1.515 56.673 55.300 -0.237 0.000 1.124 80 M CB -0.169 32.206 32.600 -0.375 0.000 1.353 80 M HN 0.111 nan 8.290 nan 0.000 0.410 81 Y N -0.693 119.650 120.300 0.072 0.000 2.458 81 Y HA 0.322 4.868 4.550 -0.007 0.000 0.254 81 Y C 1.691 177.653 175.900 0.104 0.000 1.120 81 Y CA 0.269 58.435 58.100 0.110 0.000 1.282 81 Y CB -0.253 38.318 38.460 0.185 0.000 1.109 81 Y HN 0.401 nan 8.280 nan 0.000 0.526 82 G N 1.450 110.358 108.800 0.180 0.000 2.591 82 G HA2 -0.431 3.524 3.960 -0.009 0.000 0.298 82 G HA3 -0.431 3.524 3.960 -0.009 0.000 0.298 82 G C 1.445 176.461 174.900 0.194 0.000 1.195 82 G CA 0.723 45.895 45.100 0.120 0.000 0.989 82 G HN 0.582 nan 8.290 nan 0.000 0.551 83 A N -0.053 122.858 122.820 0.151 0.000 2.119 83 A HA 0.233 4.548 4.320 -0.009 0.000 0.217 83 A C 2.090 179.772 177.584 0.163 0.000 1.153 83 A CA 2.203 54.329 52.037 0.149 0.000 0.692 83 A CB -0.393 18.663 19.000 0.094 0.000 0.799 83 A HN 0.860 nan 8.150 nan 0.000 0.458 84 E N -1.578 118.732 120.200 0.183 0.000 2.204 84 E HA -0.146 4.199 4.350 -0.009 0.000 0.194 84 E C 0.494 177.186 176.600 0.154 0.000 0.989 84 E CA -0.101 56.386 56.400 0.145 0.000 0.824 84 E CB -0.058 29.735 29.700 0.156 0.000 0.756 84 E HN 0.681 nan 8.360 nan 0.000 0.477 85 W N 1.892 123.228 121.300 0.059 0.000 2.181 85 W HA 0.097 4.753 4.660 -0.006 0.000 0.335 85 W C -1.842 174.691 176.519 0.023 0.000 1.310 85 W CA -1.669 55.697 57.345 0.036 0.000 1.226 85 W CB 0.874 30.386 29.460 0.087 0.000 1.155 85 W HN -0.030 nan 8.180 nan 0.000 0.565 86 P HA 0.031 nan 4.420 nan 0.000 0.266 86 P C -0.210 176.727 177.300 -0.606 0.000 1.381 86 P CA 0.296 62.536 63.100 -1.434 0.000 0.940 86 P CB 0.206 30.838 31.700 -1.780 0.000 1.435 87 K N 0.897 121.115 120.400 -0.303 0.000 3.006 87 K HA 0.334 4.649 4.320 -0.009 0.000 0.265 87 K C -0.840 175.654 176.600 -0.176 0.000 1.279 87 K CA -0.150 56.029 56.287 -0.181 0.000 1.229 87 K CB -0.341 32.065 32.500 -0.157 0.000 1.555 87 K HN -0.073 nan 8.250 nan 0.000 0.300 88 V N -0.078 119.702 119.914 -0.223 0.000 3.167 88 V HA 0.518 4.633 4.120 -0.009 0.000 0.293 88 V C 0.071 175.998 176.094 -0.278 0.000 1.379 88 V CA 0.312 62.423 62.300 -0.316 0.000 1.019 88 V CB 1.598 33.083 31.823 -0.563 0.000 1.115 88 V HN 0.798 nan 8.190 nan 0.000 0.442 89 G N 3.750 112.383 108.800 -0.279 0.000 2.574 89 G HA2 -0.019 3.936 3.960 -0.009 0.000 0.282 89 G HA3 -0.019 3.936 3.960 -0.009 0.000 0.282 89 G C 1.151 176.027 174.900 -0.041 0.000 1.257 89 G CA 0.711 45.722 45.100 -0.148 0.000 0.956 89 G HN 2.322 nan 8.290 nan 0.000 0.560 90 A N -1.956 120.861 122.820 -0.004 0.000 2.067 90 A HA 0.220 4.535 4.320 -0.009 0.000 0.219 90 A C 2.537 180.170 177.584 0.081 0.000 1.158 90 A CA 2.723 54.775 52.037 0.024 0.000 0.661 90 A CB -0.716 18.270 19.000 -0.024 0.000 0.801 90 A HN 1.148 nan 8.150 nan 0.000 0.452 91 T N 0.026 114.635 114.554 0.093 0.000 2.737 91 T HA -0.119 4.226 4.350 -0.009 0.000 0.265 91 T C 1.806 176.567 174.700 0.102 0.000 1.038 91 T CA 1.566 63.740 62.100 0.123 0.000 1.144 91 T CB -0.282 68.625 68.868 0.065 0.000 0.866 91 T HN 0.330 nan 8.240 nan 0.000 0.434 92 L N 1.327 122.563 121.223 0.021 0.000 2.056 92 L HA 0.184 4.518 4.340 -0.009 0.000 0.207 92 L C 2.574 179.540 176.870 0.160 0.000 1.078 92 L CA 1.676 56.555 54.840 0.066 0.000 0.749 92 L CB -1.070 41.025 42.059 0.061 0.000 0.901 92 L HN 0.209 nan 8.230 nan 0.000 0.433 93 A N -0.664 122.228 122.820 0.121 0.000 1.902 93 A HA -0.211 4.104 4.320 -0.009 0.000 0.217 93 A C 2.222 179.883 177.584 0.128 0.000 1.181 93 A CA 2.002 54.118 52.037 0.132 0.000 0.623 93 A CB -0.962 18.085 19.000 0.079 0.000 0.818 93 A HN 0.468 nan 8.150 nan 0.000 0.443 94 L N -1.064 120.221 121.223 0.104 0.000 2.217 94 L HA 0.029 4.364 4.340 -0.009 0.000 0.211 94 L C 2.332 179.087 176.870 -0.192 0.000 1.107 94 L CA 1.926 56.809 54.840 0.071 0.000 0.783 94 L CB -0.414 41.752 42.059 0.179 0.000 0.919 94 L HN 0.507 nan 8.230 nan 0.000 0.442 95 M N -2.010 117.404 119.600 -0.309 0.000 2.149 95 M HA -0.261 4.214 4.480 -0.009 0.000 0.261 95 M C 1.889 177.771 176.300 -0.696 0.000 1.064 95 M CA 2.101 56.929 55.300 -0.786 0.000 1.102 95 M CB -0.215 32.031 32.600 -0.590 0.000 1.369 95 M HN 0.374 nan 8.290 nan 0.000 0.408 96 W N -0.302 120.827 121.300 -0.285 0.000 2.523 96 W HA -0.056 4.598 4.660 -0.010 0.000 0.278 96 W C 1.998 178.446 176.519 -0.118 0.000 1.236 96 W CA 0.149 57.367 57.345 -0.211 0.000 1.306 96 W CB -0.341 29.039 29.460 -0.133 0.000 1.101 96 W HN 0.214 nan 8.180 nan 0.000 0.577 97 L N 2.172 123.472 121.223 0.127 0.000 2.083 97 L HA -0.183 4.152 4.340 -0.009 0.000 0.209 97 L C 2.416 179.363 176.870 0.128 0.000 1.083 97 L CA 2.233 57.159 54.840 0.144 0.000 0.752 97 L CB -0.937 41.219 42.059 0.161 0.000 0.899 97 L HN 0.067 nan 8.230 nan 0.000 0.433 98 K N -0.892 119.502 120.400 -0.010 0.000 2.209 98 K HA -0.178 4.137 4.320 -0.009 0.000 0.204 98 K C 2.058 178.744 176.600 0.144 0.000 1.048 98 K CA 1.518 57.808 56.287 0.006 0.000 0.940 98 K CB -0.422 31.878 32.500 -0.333 0.000 0.729 98 K HN 0.328 nan 8.250 nan 0.000 0.451 99 R N 0.602 121.124 120.500 0.037 0.000 2.090 99 R HA 0.005 4.340 4.340 -0.009 0.000 0.228 99 R C 2.697 179.163 176.300 0.275 0.000 1.110 99 R CA 1.222 57.417 56.100 0.158 0.000 0.973 99 R CB -0.513 29.781 30.300 -0.009 0.000 0.869 99 R HN 0.465 nan 8.270 nan 0.000 0.440 100 G N 1.363 110.327 108.800 0.272 0.000 2.418 100 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.217 100 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.217 100 G C 1.452 176.606 174.900 0.423 0.000 1.158 100 G CA 0.427 45.723 45.100 0.327 0.000 0.771 100 G HN 0.099 nan 8.290 nan 0.000 0.545 101 L N -0.226 121.220 121.223 0.372 0.000 2.093 101 L HA -0.014 4.321 4.340 -0.009 0.000 0.208 101 L C 2.907 179.996 176.870 0.364 0.000 1.085 101 L CA 1.119 56.218 54.840 0.431 0.000 0.755 101 L CB -0.315 41.943 42.059 0.332 0.000 0.904 101 L HN 0.159 nan 8.230 nan 0.000 0.435 102 R N 0.516 121.185 120.500 0.282 0.000 2.081 102 R HA -0.223 4.112 4.340 -0.009 0.000 0.235 102 R C 2.191 178.643 176.300 0.253 0.000 1.131 102 R CA 1.606 57.813 56.100 0.179 0.000 0.960 102 R CB -0.960 29.425 30.300 0.142 0.000 0.856 102 R HN 0.259 nan 8.270 nan 0.000 0.436 103 F N 0.467 120.548 119.950 0.218 0.000 2.065 103 F HA -0.182 4.347 4.527 0.004 0.000 0.298 103 F C 1.880 177.860 175.800 0.300 0.000 1.112 103 F CA 1.967 60.110 58.000 0.239 0.000 1.212 103 F CB -0.308 38.850 39.000 0.262 0.000 0.975 103 F HN 0.029 nan 8.300 nan 0.000 0.476 104 I N 0.257 121.149 120.570 0.537 0.000 2.163 104 I HA -0.338 3.827 4.170 -0.009 0.000 0.243 104 I C 2.652 179.008 176.117 0.398 0.000 1.085 104 I CA 1.733 63.320 61.300 0.478 0.000 1.347 104 I CB -0.780 37.575 38.000 0.592 0.000 1.044 104 I HN 0.369 nan 8.210 nan 0.000 0.408 105 Q N 1.085 121.165 119.800 0.466 0.000 2.030 105 Q HA -0.202 4.133 4.340 -0.009 0.000 0.204 105 Q C 2.323 178.411 176.000 0.146 0.000 0.986 105 Q CA 2.218 58.239 55.803 0.364 0.000 0.843 105 Q CB -0.178 28.658 28.738 0.165 0.000 0.904 105 Q HN 0.386 nan 8.270 nan 0.000 0.420 106 V N 1.017 120.969 119.914 0.063 0.000 2.358 106 V HA -0.209 3.906 4.120 -0.009 0.000 0.246 106 V C 2.202 178.272 176.094 -0.040 0.000 1.047 106 V CA 1.731 64.025 62.300 -0.011 0.000 1.035 106 V CB -0.895 30.908 31.823 -0.033 0.000 0.658 106 V HN 0.363 nan 8.190 nan 0.000 0.452 107 F N 0.625 120.412 119.950 -0.271 0.000 2.102 107 F HA -0.178 4.332 4.527 -0.028 0.000 0.298 107 F C 2.014 177.714 175.800 -0.167 0.000 1.105 107 F CA 1.754 59.556 58.000 -0.331 0.000 1.239 107 F CB -0.336 38.315 39.000 -0.581 0.000 0.991 107 F HN 0.023 nan 8.300 nan 0.000 0.474 108 L N -0.304 120.807 121.223 -0.186 0.000 2.056 108 L HA -0.183 4.152 4.340 -0.009 0.000 0.207 108 L C 2.531 179.311 176.870 -0.150 0.000 1.078 108 L CA 1.460 56.172 54.840 -0.213 0.000 0.749 108 L CB -0.857 41.224 42.059 0.037 0.000 0.901 108 L HN 0.204 nan 8.230 nan 0.000 0.433 109 Q N -0.083 119.681 119.800 -0.059 0.000 2.096 109 Q HA -0.217 4.117 4.340 -0.009 0.000 0.204 109 Q C 2.405 178.350 176.000 -0.092 0.000 0.982 109 Q CA 2.207 57.982 55.803 -0.047 0.000 0.850 109 Q CB -0.325 28.404 28.738 -0.015 0.000 0.901 109 Q HN 0.322 nan 8.270 nan 0.000 0.422 110 S N -0.876 114.746 115.700 -0.131 0.000 2.359 110 S HA -0.136 4.329 4.470 -0.009 0.000 0.224 110 S C 1.850 176.352 174.600 -0.163 0.000 1.035 110 S CA 1.413 59.534 58.200 -0.132 0.000 1.018 110 S CB -0.346 62.773 63.200 -0.135 0.000 0.876 110 S HN 0.494 nan 8.310 nan 0.000 0.448 111 I N 0.752 121.162 120.570 -0.266 0.000 2.226 111 I HA -0.190 3.975 4.170 -0.009 0.000 0.245 111 I C 2.478 178.515 176.117 -0.133 0.000 1.100 111 I CA 0.942 62.097 61.300 -0.241 0.000 1.374 111 I CB -0.400 37.376 38.000 -0.372 0.000 1.057 111 I HN 0.415 nan 8.210 nan 0.000 0.413 112 C N 0.539 119.770 119.300 -0.114 0.000 2.435 112 C HA -0.127 4.328 4.460 -0.009 0.000 0.279 112 C C 1.994 176.953 174.990 -0.051 0.000 1.321 112 C CA 0.625 59.604 59.018 -0.065 0.000 1.752 112 C CB -1.009 26.704 27.740 -0.045 0.000 1.959 112 C HN 0.491 nan 8.230 nan 0.000 0.500 113 D N -0.126 120.240 120.400 -0.057 0.000 2.349 113 D HA 0.159 4.794 4.640 -0.009 0.000 0.224 113 D C 1.706 177.982 176.300 -0.040 0.000 1.029 113 D CA 1.066 55.041 54.000 -0.042 0.000 0.879 113 D CB -0.340 40.435 40.800 -0.040 0.000 0.906 113 D HN 0.541 nan 8.370 nan 0.000 0.528 114 G N 1.476 110.247 108.800 -0.049 0.000 2.176 114 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.252 114 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.252 114 G C -0.075 174.803 174.900 -0.036 0.000 1.024 114 G CA -0.178 44.898 45.100 -0.039 0.000 0.755 114 G HN 0.357 nan 8.290 nan 0.000 0.507 115 E N 0.313 120.486 120.200 -0.046 0.000 2.324 115 E HA 0.485 4.829 4.350 -0.009 0.000 0.271 115 E C 0.863 177.445 176.600 -0.031 0.000 1.028 115 E CA 0.165 56.543 56.400 -0.036 0.000 0.890 115 E CB 0.455 30.130 29.700 -0.041 0.000 1.004 115 E HN 0.769 nan 8.360 nan 0.000 0.431 116 R N 1.333 121.826 120.500 -0.012 0.000 2.728 116 R HA 0.293 4.627 4.340 -0.009 0.000 0.274 116 R C -1.481 174.829 176.300 0.016 0.000 1.030 116 R CA -0.990 55.113 56.100 0.004 0.000 0.876 116 R CB 0.774 31.077 30.300 0.005 0.000 1.259 116 R HN 0.262 nan 8.270 nan 0.000 0.468 117 D N 0.942 121.366 120.400 0.039 0.000 2.325 117 D HA 0.056 4.691 4.640 -0.009 0.000 0.251 117 D C 0.525 176.825 176.300 -0.000 0.000 1.196 117 D CA -0.056 53.965 54.000 0.035 0.000 0.866 117 D CB 1.287 42.145 40.800 0.097 0.000 1.101 117 D HN 0.454 nan 8.370 nan 0.000 0.476 118 E N 2.961 123.145 120.200 -0.026 0.000 2.209 118 E HA -0.163 4.182 4.350 -0.009 0.000 0.196 118 E C 1.081 177.625 176.600 -0.093 0.000 0.993 118 E CA 0.751 57.125 56.400 -0.043 0.000 0.819 118 E CB 0.110 29.787 29.700 -0.037 0.000 0.745 118 E HN 0.522 nan 8.360 nan 0.000 0.477 119 N N 0.492 119.082 118.700 -0.184 0.000 2.396 119 N HA -0.086 4.649 4.740 -0.009 0.000 0.180 119 N C 0.141 175.304 175.510 -0.579 0.000 1.028 119 N CA 0.753 53.567 53.050 -0.393 0.000 0.893 119 N CB 0.105 38.258 38.487 -0.557 0.000 0.967 119 N HN 0.294 nan 8.380 nan 0.000 0.440 120 H N -0.821 118.264 119.070 0.026 0.000 2.439 120 H HA 0.204 4.753 4.556 -0.012 0.000 0.228 120 H C -1.711 173.637 175.328 0.034 0.000 1.423 120 H CA -1.269 54.800 56.048 0.035 0.000 1.386 120 H CB 1.344 31.127 29.762 0.035 0.000 1.641 120 H HN 0.103 nan 8.280 nan 0.000 0.508 121 P HA -0.094 nan 4.420 nan 0.000 0.223 121 P C 1.017 178.363 177.300 0.075 0.000 1.151 121 P CA 0.970 64.106 63.100 0.060 0.000 0.787 121 P CB 0.644 32.360 31.700 0.027 0.000 0.788 122 N N -0.868 117.897 118.700 0.108 0.000 2.235 122 N HA 0.141 4.875 4.740 -0.009 0.000 0.209 122 N C 0.254 175.895 175.510 0.218 0.000 1.122 122 N CA -0.067 53.063 53.050 0.132 0.000 0.845 122 N CB -0.283 38.252 38.487 0.081 0.000 1.004 122 N HN 0.071 nan 8.380 nan 0.000 0.499 123 L N 0.642 121.965 121.223 0.166 0.000 2.387 123 L HA 0.429 4.764 4.340 -0.009 0.000 0.266 123 L C 1.098 177.998 176.870 0.050 0.000 1.059 123 L CA -0.662 54.233 54.840 0.092 0.000 0.801 123 L CB 1.507 43.584 42.059 0.030 0.000 1.223 123 L HN 0.096 nan 8.230 nan 0.000 0.456 124 I N -2.814 117.762 120.570 0.009 0.000 3.833 124 I HA 0.253 4.417 4.170 -0.009 0.000 0.328 124 I C 1.382 177.532 176.117 0.056 0.000 1.554 124 I CA -0.324 60.988 61.300 0.021 0.000 1.116 124 I CB 0.253 38.255 38.000 0.003 0.000 1.182 124 I HN 0.598 nan 8.210 nan 0.000 0.459 125 R N 1.460 121.970 120.500 0.017 0.000 2.092 125 R HA -0.072 4.263 4.340 -0.009 0.000 0.231 125 R C 2.479 178.826 176.300 0.078 0.000 1.119 125 R CA 1.818 57.935 56.100 0.027 0.000 0.970 125 R CB -0.160 30.123 30.300 -0.029 0.000 0.864 125 R HN 0.575 nan 8.270 nan 0.000 0.440 126 V N -0.463 119.495 119.914 0.074 0.000 2.515 126 V HA -0.155 3.960 4.120 -0.009 0.000 0.250 126 V C 1.549 177.689 176.094 0.077 0.000 1.058 126 V CA 1.620 63.966 62.300 0.077 0.000 1.064 126 V CB -0.524 31.336 31.823 0.062 0.000 0.675 126 V HN 0.230 nan 8.190 nan 0.000 0.461 127 N N 1.785 120.531 118.700 0.076 0.000 2.171 127 N HA -0.030 4.705 4.740 -0.009 0.000 0.184 127 N C 2.006 177.644 175.510 0.213 0.000 1.021 127 N CA 1.770 54.867 53.050 0.077 0.000 0.854 127 N CB -0.266 38.189 38.487 -0.052 0.000 0.994 127 N HN 0.626 nan 8.380 nan 0.000 0.426 128 A N 0.814 123.783 122.820 0.249 0.000 1.929 128 A HA -0.044 4.270 4.320 -0.009 0.000 0.216 128 A C 2.374 180.103 177.584 0.241 0.000 1.176 128 A CA 1.438 53.576 52.037 0.168 0.000 0.628 128 A CB -0.743 18.311 19.000 0.090 0.000 0.816 128 A HN 0.210 nan 8.150 nan 0.000 0.444 129 T N -0.437 114.237 114.554 0.201 0.000 2.812 129 T HA -0.094 4.251 4.350 -0.009 0.000 0.264 129 T C 1.991 176.817 174.700 0.211 0.000 1.042 129 T CA 1.461 63.699 62.100 0.230 0.000 1.140 129 T CB -0.144 68.826 68.868 0.169 0.000 0.870 129 T HN 0.551 nan 8.240 nan 0.000 0.445 130 K N 1.091 121.571 120.400 0.133 0.000 2.044 130 K HA -0.126 4.188 4.320 -0.009 0.000 0.210 130 K C 2.472 179.120 176.600 0.079 0.000 1.049 130 K CA 1.484 57.821 56.287 0.083 0.000 0.927 130 K CB -0.332 32.193 32.500 0.042 0.000 0.713 130 K HN 0.286 nan 8.250 nan 0.000 0.443 131 A N 0.161 123.013 122.820 0.054 0.000 1.930 131 A HA -0.187 4.127 4.320 -0.009 0.000 0.217 131 A C 2.050 179.793 177.584 0.265 0.000 1.175 131 A CA 1.367 53.384 52.037 -0.033 0.000 0.627 131 A CB -0.817 17.834 19.000 -0.581 0.000 0.815 131 A HN 0.577 nan 8.150 nan 0.000 0.443 132 Y N 0.875 121.372 120.300 0.328 0.000 2.145 132 Y HA -0.172 4.372 4.550 -0.010 0.000 0.286 132 Y C 2.223 178.201 175.900 0.131 0.000 1.145 132 Y CA 2.126 60.437 58.100 0.351 0.000 1.148 132 Y CB -0.403 38.230 38.460 0.289 0.000 0.981 132 Y HN 0.482 nan 8.280 nan 0.000 0.507 133 E N -0.795 119.432 120.200 0.046 0.000 2.077 133 E HA -0.215 4.130 4.350 -0.009 0.000 0.193 133 E C 1.991 178.528 176.600 -0.105 0.000 0.989 133 E CA 1.446 57.792 56.400 -0.090 0.000 0.800 133 E CB -0.148 29.559 29.700 0.012 0.000 0.746 133 E HN 0.435 nan 8.360 nan 0.000 0.452 134 M N -0.716 118.868 119.600 -0.026 0.000 2.541 134 M HA 0.096 4.570 4.480 -0.009 0.000 0.252 134 M C 1.788 178.093 176.300 0.009 0.000 1.125 134 M CA 0.460 55.746 55.300 -0.024 0.000 1.091 134 M CB 0.305 32.893 32.600 -0.019 0.000 1.420 134 M HN 0.103 nan 8.290 nan 0.000 0.486 135 A N -0.834 122.016 122.820 0.050 0.000 1.984 135 A HA 0.274 4.589 4.320 -0.009 0.000 0.203 135 A C 1.809 179.475 177.584 0.137 0.000 1.292 135 A CA 0.350 52.474 52.037 0.145 0.000 0.782 135 A CB 0.365 19.529 19.000 0.273 0.000 0.924 135 A HN 0.404 nan 8.150 nan 0.000 0.475 136 L N -2.087 119.082 121.223 -0.090 0.000 2.885 136 L HA 0.223 4.558 4.340 -0.009 0.000 0.251 136 L C 2.063 178.581 176.870 -0.587 0.000 1.071 136 L CA 0.463 55.172 54.840 -0.219 0.000 0.956 136 L CB 0.111 41.946 42.059 -0.373 0.000 1.483 136 L HN 0.293 nan 8.230 nan 0.000 0.525 137 K N 1.232 121.040 120.400 -0.987 0.000 2.113 137 K HA -0.250 4.065 4.320 -0.009 0.000 0.208 137 K C 2.083 178.439 176.600 -0.408 0.000 1.047 137 K CA 1.516 57.265 56.287 -0.897 0.000 0.928 137 K CB 0.076 32.155 32.500 -0.701 0.000 0.716 137 K HN 0.021 nan 8.250 nan 0.000 0.446 138 K N 0.001 120.106 120.400 -0.491 0.000 2.211 138 K HA -0.176 4.139 4.320 -0.009 0.000 0.204 138 K C 0.654 176.876 176.600 -0.630 0.000 1.047 138 K CA 1.428 57.343 56.287 -0.620 0.000 0.935 138 K CB 0.014 31.956 32.500 -0.929 0.000 0.728 138 K HN 0.289 nan 8.250 nan 0.000 0.452 139 Y N -0.661 119.633 120.300 -0.011 0.000 2.571 139 Y HA 0.225 4.767 4.550 -0.013 0.000 0.275 139 Y C 0.004 176.022 175.900 0.197 0.000 1.179 139 Y CA -0.275 57.852 58.100 0.046 0.000 1.242 139 Y CB 0.222 38.620 38.460 -0.104 0.000 1.126 139 Y HN -0.029 nan 8.280 nan 0.000 0.524 140 H N -0.239 118.839 119.070 0.014 0.000 2.547 140 H HA 0.443 5.000 4.556 0.002 0.000 0.342 140 H C 0.459 175.810 175.328 0.038 0.000 1.048 140 H CA -0.820 55.239 56.048 0.018 0.000 1.204 140 H CB 1.886 31.630 29.762 -0.030 0.000 1.493 140 H HN 0.397 nan 8.280 nan 0.000 0.511 141 G N 1.636 110.496 108.800 0.100 0.000 2.611 141 G HA2 -0.088 3.867 3.960 -0.009 0.000 0.273 141 G HA3 -0.088 3.867 3.960 -0.009 0.000 0.273 141 G C 1.074 176.060 174.900 0.144 0.000 1.305 141 G CA -0.571 44.598 45.100 0.116 0.000 1.010 141 G HN 0.865 nan 8.290 nan 0.000 0.509 142 W N -0.696 120.647 121.300 0.071 0.000 2.388 142 W HA -0.047 4.606 4.660 -0.012 0.000 0.294 142 W C 1.688 178.253 176.519 0.077 0.000 1.212 142 W CA 0.754 58.141 57.345 0.070 0.000 1.271 142 W CB -0.815 28.673 29.460 0.046 0.000 1.126 142 W HN 0.317 nan 8.180 nan 0.000 0.535 143 I N 1.150 121.315 120.570 -0.674 0.000 2.202 143 I HA -0.262 3.903 4.170 -0.009 0.000 0.242 143 I C 2.600 178.591 176.117 -0.211 0.000 1.091 143 I CA 1.460 62.348 61.300 -0.688 0.000 1.368 143 I CB -0.818 36.623 38.000 -0.931 0.000 1.058 143 I HN -0.233 nan 8.210 nan 0.000 0.410 144 V N 0.234 120.083 119.914 -0.108 0.000 2.548 144 V HA -0.240 3.875 4.120 -0.009 0.000 0.249 144 V C 2.378 178.648 176.094 0.293 0.000 1.055 144 V CA 1.521 63.876 62.300 0.092 0.000 1.065 144 V CB -0.625 31.195 31.823 -0.004 0.000 0.681 144 V HN 0.447 nan 8.190 nan 0.000 0.462 145 Q N -0.128 119.819 119.800 0.246 0.000 2.084 145 Q HA -0.239 4.096 4.340 -0.009 0.000 0.202 145 Q C 2.360 178.477 176.000 0.195 0.000 0.978 145 Q CA 1.603 57.578 55.803 0.288 0.000 0.844 145 Q CB -0.140 28.763 28.738 0.274 0.000 0.898 145 Q HN 0.604 nan 8.270 nan 0.000 0.426 146 K N 0.320 120.807 120.400 0.145 0.000 2.057 146 K HA -0.133 4.182 4.320 -0.009 0.000 0.207 146 K C 2.012 178.645 176.600 0.055 0.000 1.049 146 K CA 1.124 57.464 56.287 0.088 0.000 0.931 146 K CB -0.121 32.427 32.500 0.080 0.000 0.714 146 K HN 0.180 nan 8.250 nan 0.000 0.440 147 I N 0.083 120.698 120.570 0.074 0.000 2.163 147 I HA -0.290 3.875 4.170 -0.009 0.000 0.243 147 I C 1.978 178.077 176.117 -0.030 0.000 1.085 147 I CA 1.437 62.745 61.300 0.013 0.000 1.347 147 I CB -0.233 37.785 38.000 0.029 0.000 1.044 147 I HN 0.040 nan 8.210 nan 0.000 0.408 148 F N 0.680 120.572 119.950 -0.097 0.000 2.163 148 F HA -0.214 4.309 4.527 -0.008 0.000 0.297 148 F C 2.757 178.390 175.800 -0.278 0.000 1.094 148 F CA 1.660 59.524 58.000 -0.227 0.000 1.290 148 F CB -0.685 38.085 39.000 -0.383 0.000 1.017 148 F HN 0.139 nan 8.300 nan 0.000 0.483 149 Q N 0.648 120.415 119.800 -0.054 0.000 2.135 149 Q HA -0.214 4.121 4.340 -0.009 0.000 0.204 149 Q C 2.201 178.202 176.000 0.002 0.000 0.981 149 Q CA 1.657 57.432 55.803 -0.046 0.000 0.856 149 Q CB -0.322 28.416 28.738 0.000 0.000 0.902 149 Q HN 0.362 nan 8.270 nan 0.000 0.425 150 A N 0.995 123.801 122.820 -0.025 0.000 1.902 150 A HA -0.066 4.248 4.320 -0.009 0.000 0.217 150 A C 2.342 179.915 177.584 -0.019 0.000 1.181 150 A CA 1.672 53.693 52.037 -0.027 0.000 0.623 150 A CB -0.953 18.005 19.000 -0.071 0.000 0.818 150 A HN 0.600 nan 8.150 nan 0.000 0.443 151 A N -0.172 122.606 122.820 -0.071 0.000 1.898 151 A HA -0.013 4.302 4.320 -0.009 0.000 0.216 151 A C 2.144 179.828 177.584 0.167 0.000 1.181 151 A CA 1.449 53.473 52.037 -0.021 0.000 0.620 151 A CB -0.588 18.362 19.000 -0.083 0.000 0.819 151 A HN 0.473 nan 8.150 nan 0.000 0.442 152 L N -2.466 118.810 121.223 0.087 0.000 2.093 152 L HA -0.159 4.176 4.340 -0.009 0.000 0.208 152 L C 2.558 179.505 176.870 0.128 0.000 1.085 152 L CA 1.530 56.432 54.840 0.104 0.000 0.755 152 L CB -0.580 41.511 42.059 0.054 0.000 0.904 152 L HN 0.554 nan 8.230 nan 0.000 0.435 153 Y N 0.601 120.910 120.300 0.015 0.000 2.457 153 Y HA -0.025 4.517 4.550 -0.012 0.000 0.292 153 Y C 2.295 178.197 175.900 0.002 0.000 1.125 153 Y CA 0.781 58.880 58.100 -0.002 0.000 1.254 153 Y CB 0.064 38.512 38.460 -0.020 0.000 1.012 153 Y HN 0.078 nan 8.280 nan 0.000 0.555 154 A N 0.076 122.968 122.820 0.120 0.000 2.278 154 A HA 0.494 4.809 4.320 -0.009 0.000 0.212 154 A C 1.252 178.988 177.584 0.254 0.000 1.213 154 A CA 0.337 52.420 52.037 0.076 0.000 0.840 154 A CB -1.192 17.766 19.000 -0.070 0.000 0.866 154 A HN 0.341 nan 8.150 nan 0.000 0.489 155 A N 1.723 124.660 122.820 0.195 0.000 2.555 155 A HA 0.447 4.762 4.320 -0.009 0.000 0.233 155 A C -1.696 175.852 177.584 -0.061 0.000 1.060 155 A CA -0.588 51.475 52.037 0.042 0.000 0.759 155 A CB -0.257 18.687 19.000 -0.093 0.000 0.995 155 A HN 0.387 nan 8.150 nan 0.000 0.506 156 P HA 0.184 nan 4.420 nan 0.000 0.274 156 P C -0.799 176.432 177.300 -0.114 0.000 1.256 156 P CA -0.193 62.854 63.100 -0.087 0.000 0.795 156 P CB 0.218 31.943 31.700 0.042 0.000 1.038 157 Y N 0.196 120.524 120.300 0.047 0.000 2.702 157 Y HA -0.064 4.481 4.550 -0.009 0.000 0.336 157 Y C 2.308 178.256 175.900 0.080 0.000 1.235 157 Y CA 0.553 58.679 58.100 0.042 0.000 1.492 157 Y CB -0.095 38.389 38.460 0.040 0.000 1.308 157 Y HN 0.471 nan 8.280 nan 0.000 0.589 158 K N 1.021 121.560 120.400 0.230 0.000 2.089 158 K HA -0.275 4.040 4.320 -0.009 0.000 0.210 158 K C 2.032 178.759 176.600 0.211 0.000 1.048 158 K CA 2.131 58.533 56.287 0.191 0.000 0.926 158 K CB -0.152 32.417 32.500 0.114 0.000 0.714 158 K HN 0.853 nan 8.250 nan 0.000 0.448 159 S N 0.623 116.424 115.700 0.167 0.000 2.382 159 S HA -0.147 4.318 4.470 -0.009 0.000 0.228 159 S C 1.475 176.143 174.600 0.113 0.000 1.027 159 S CA 1.425 59.687 58.200 0.104 0.000 0.991 159 S CB -0.316 62.911 63.200 0.046 0.000 0.823 159 S HN 0.312 nan 8.310 nan 0.000 0.469 160 D N 0.743 121.247 120.400 0.173 0.000 2.178 160 D HA 0.025 4.660 4.640 -0.009 0.000 0.202 160 D C 1.491 177.876 176.300 0.141 0.000 0.974 160 D CA 0.709 54.800 54.000 0.152 0.000 0.841 160 D CB -0.448 40.472 40.800 0.201 0.000 0.953 160 D HN 0.490 nan 8.370 nan 0.000 0.478 161 F N 1.391 121.364 119.950 0.039 0.000 2.113 161 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 161 F C 2.046 177.842 175.800 -0.006 0.000 1.103 161 F CA 1.086 59.092 58.000 0.009 0.000 1.248 161 F CB -0.286 38.724 39.000 0.018 0.000 0.999 161 F HN -0.144 nan 8.300 nan 0.000 0.475 162 L N 0.296 121.471 121.223 -0.080 0.000 2.072 162 L HA -0.185 4.150 4.340 -0.009 0.000 0.205 162 L C 2.640 179.414 176.870 -0.160 0.000 1.079 162 L CA 1.433 56.159 54.840 -0.190 0.000 0.752 162 L CB -0.811 41.227 42.059 -0.035 0.000 0.906 162 L HN 0.115 nan 8.230 nan 0.000 0.436 163 K N 0.732 121.088 120.400 -0.073 0.000 2.063 163 K HA -0.230 4.084 4.320 -0.009 0.000 0.208 163 K C 2.042 178.598 176.600 -0.074 0.000 1.048 163 K CA 1.663 57.918 56.287 -0.052 0.000 0.928 163 K CB -0.038 32.457 32.500 -0.009 0.000 0.713 163 K HN 0.289 nan 8.250 nan 0.000 0.442 164 A N 1.226 123.988 122.820 -0.096 0.000 1.930 164 A HA -0.061 4.254 4.320 -0.009 0.000 0.217 164 A C 2.124 179.648 177.584 -0.100 0.000 1.175 164 A CA 0.947 52.934 52.037 -0.083 0.000 0.627 164 A CB -0.388 18.572 19.000 -0.065 0.000 0.815 164 A HN 0.303 nan 8.150 nan 0.000 0.443 165 L N -0.300 120.800 121.223 -0.205 0.000 2.141 165 L HA -0.081 4.254 4.340 -0.009 0.000 0.209 165 L C 1.952 178.767 176.870 -0.091 0.000 1.094 165 L CA 1.356 56.100 54.840 -0.160 0.000 0.763 165 L CB -0.288 41.539 42.059 -0.387 0.000 0.908 165 L HN 0.297 nan 8.230 nan 0.000 0.437 166 S N -1.056 114.582 115.700 -0.104 0.000 2.556 166 S HA 0.062 4.527 4.470 -0.009 0.000 0.216 166 S C 0.383 174.952 174.600 -0.051 0.000 0.970 166 S CA -0.558 57.598 58.200 -0.074 0.000 0.912 166 S CB -0.051 63.104 63.200 -0.075 0.000 0.790 166 S HN 0.335 nan 8.310 nan 0.000 0.504 173 E N -0.008 120.177 120.200 -0.026 0.000 2.208 173 E HA -0.063 4.281 4.350 -0.009 0.000 0.193 173 E C 1.636 178.218 176.600 -0.029 0.000 0.988 173 E CA 0.933 57.316 56.400 -0.028 0.000 0.828 173 E CB 0.015 29.704 29.700 -0.017 0.000 0.763 173 E HN 0.644 nan 8.360 nan 0.000 0.478 174 E N 1.350 121.535 120.200 -0.024 0.000 2.152 174 E HA -0.156 4.188 4.350 -0.009 0.000 0.192 174 E C 1.441 178.026 176.600 -0.025 0.000 0.983 174 E CA 1.111 57.498 56.400 -0.022 0.000 0.818 174 E CB 0.125 29.815 29.700 -0.018 0.000 0.758 174 E HN 0.243 nan 8.360 nan 0.000 0.467 175 E N -0.706 119.478 120.200 -0.026 0.000 2.107 175 E HA -0.121 4.224 4.350 -0.009 0.000 0.191 175 E C 2.170 178.748 176.600 -0.037 0.000 0.982 175 E CA 0.862 57.246 56.400 -0.027 0.000 0.809 175 E CB -0.230 29.455 29.700 -0.026 0.000 0.756 175 E HN 0.357 nan 8.360 nan 0.000 0.459 176 C N 0.799 120.071 119.300 -0.047 0.000 2.432 176 C HA -0.118 4.337 4.460 -0.009 0.000 0.277 176 C C 2.472 177.423 174.990 -0.066 0.000 1.249 176 C CA 0.679 59.657 59.018 -0.068 0.000 1.725 176 C CB -0.983 26.707 27.740 -0.083 0.000 2.028 176 C HN 0.381 nan 8.230 nan 0.000 0.477 177 L N 0.468 121.661 121.223 -0.051 0.000 2.042 177 L HA -0.166 4.168 4.340 -0.009 0.000 0.210 177 L C 2.701 179.554 176.870 -0.028 0.000 1.076 177 L CA 2.050 56.864 54.840 -0.042 0.000 0.749 177 L CB -0.881 41.157 42.059 -0.034 0.000 0.893 177 L HN 0.465 nan 8.230 nan 0.000 0.432 178 E N 0.331 120.517 120.200 -0.023 0.000 2.070 178 E HA -0.270 4.075 4.350 -0.009 0.000 0.197 178 E C 2.185 178.783 176.600 -0.004 0.000 1.004 178 E CA 1.578 57.971 56.400 -0.012 0.000 0.805 178 E CB 0.026 29.718 29.700 -0.012 0.000 0.744 178 E HN 0.394 nan 8.360 nan 0.000 0.451 179 K N 0.169 120.560 120.400 -0.016 0.000 2.148 179 K HA -0.079 4.236 4.320 -0.009 0.000 0.204 179 K C 2.004 178.613 176.600 0.014 0.000 1.050 179 K CA 0.897 57.179 56.287 -0.008 0.000 0.942 179 K CB -0.002 32.474 32.500 -0.039 0.000 0.724 179 K HN 0.141 nan 8.250 nan 0.000 0.446 180 I N 0.697 121.260 120.570 -0.012 0.000 2.315 180 I HA -0.251 3.914 4.170 -0.009 0.000 0.248 180 I C 2.219 178.397 176.117 0.101 0.000 1.117 180 I CA 1.158 62.470 61.300 0.020 0.000 1.404 180 I CB -0.197 37.778 38.000 -0.042 0.000 1.071 180 I HN 0.114 nan 8.210 nan 0.000 0.419 181 R N 0.293 120.824 120.500 0.052 0.000 2.081 181 R HA -0.186 4.149 4.340 -0.009 0.000 0.235 181 R C 2.293 178.631 176.300 0.063 0.000 1.131 181 R CA 1.259 57.389 56.100 0.049 0.000 0.960 181 R CB -0.509 29.803 30.300 0.020 0.000 0.856 181 R HN 0.234 nan 8.270 nan 0.000 0.436 182 L N 0.413 121.677 121.223 0.068 0.000 2.017 182 L HA -0.149 4.185 4.340 -0.009 0.000 0.208 182 L C 2.015 178.945 176.870 0.101 0.000 1.073 182 L CA 1.608 56.490 54.840 0.069 0.000 0.745 182 L CB -0.663 41.433 42.059 0.062 0.000 0.894 182 L HN 0.065 nan 8.230 nan 0.000 0.432 183 F N -0.298 119.652 119.950 -0.000 0.000 2.161 183 F HA -0.209 4.310 4.527 -0.013 0.000 0.300 183 F C 2.003 177.844 175.800 0.068 0.000 1.089 183 F CA 1.641 59.645 58.000 0.007 0.000 1.282 183 F CB -0.302 38.657 39.000 -0.068 0.000 1.010 183 F HN 0.072 nan 8.300 nan 0.000 0.485 184 L N -0.680 120.562 121.223 0.033 0.000 2.362 184 L HA -0.168 4.167 4.340 -0.009 0.000 0.219 184 L C 2.207 179.062 176.870 -0.025 0.000 1.134 184 L CA 0.321 55.175 54.840 0.023 0.000 0.807 184 L CB -0.561 41.569 42.059 0.119 0.000 0.927 184 L HN 0.076 nan 8.230 nan 0.000 0.447 185 V N 0.157 120.050 119.914 -0.034 0.000 2.216 185 V HA -0.295 3.820 4.120 -0.009 0.000 0.243 185 V C 2.041 178.112 176.094 -0.039 0.000 1.044 185 V CA 2.143 64.429 62.300 -0.024 0.000 0.995 185 V CB -0.559 31.259 31.823 -0.007 0.000 0.633 185 V HN 0.497 nan 8.190 nan 0.000 0.446 186 N N -1.113 117.557 118.700 -0.050 0.000 2.331 186 N HA -0.118 4.617 4.740 -0.009 0.000 0.180 186 N C 1.607 177.097 175.510 -0.034 0.000 1.019 186 N CA 0.998 54.031 53.050 -0.030 0.000 0.881 186 N CB -0.463 38.022 38.487 -0.002 0.000 0.972 186 N HN 0.633 nan 8.380 nan 0.000 0.435 187 Y N 1.836 121.955 120.300 -0.302 0.000 2.145 187 Y HA -0.156 4.387 4.550 -0.012 0.000 0.286 187 Y C 2.200 178.030 175.900 -0.117 0.000 1.145 187 Y CA 1.537 59.449 58.100 -0.314 0.000 1.148 187 Y CB -0.671 37.333 38.460 -0.760 0.000 0.981 187 Y HN -0.025 nan 8.280 nan 0.000 0.507 188 T N 0.708 115.177 114.554 -0.141 0.000 2.746 188 T HA -0.173 4.172 4.350 -0.009 0.000 0.267 188 T C 2.127 176.744 174.700 -0.139 0.000 1.039 188 T CA 1.486 63.485 62.100 -0.169 0.000 1.142 188 T CB -0.800 68.027 68.868 -0.069 0.000 0.866 188 T HN 0.473 nan 8.240 nan 0.000 0.444 189 A N 1.287 124.057 122.820 -0.084 0.000 1.902 189 A HA -0.140 4.174 4.320 -0.009 0.000 0.217 189 A C 2.554 180.108 177.584 -0.050 0.000 1.181 189 A CA 2.139 54.144 52.037 -0.053 0.000 0.623 189 A CB -1.251 17.732 19.000 -0.029 0.000 0.818 189 A HN 0.477 nan 8.150 nan 0.000 0.443 190 T N 0.292 114.815 114.554 -0.051 0.000 2.746 190 T HA -0.085 4.259 4.350 -0.009 0.000 0.267 190 T C 1.796 176.473 174.700 -0.037 0.000 1.039 190 T CA 1.562 63.648 62.100 -0.022 0.000 1.142 190 T CB -0.407 68.493 68.868 0.055 0.000 0.866 190 T HN 0.435 nan 8.240 nan 0.000 0.444 191 I N 1.318 121.832 120.570 -0.094 0.000 2.179 191 I HA -0.160 4.005 4.170 -0.009 0.000 0.242 191 I C 2.298 178.448 176.117 0.056 0.000 1.088 191 I CA 1.147 62.427 61.300 -0.034 0.000 1.357 191 I CB -0.377 37.519 38.000 -0.174 0.000 1.051 191 I HN 0.102 nan 8.210 nan 0.000 0.409 192 D N 0.519 120.895 120.400 -0.039 0.000 2.149 192 D HA -0.139 4.496 4.640 -0.009 0.000 0.198 192 D C 2.349 178.681 176.300 0.052 0.000 0.990 192 D CA 1.119 55.105 54.000 -0.022 0.000 0.839 192 D CB -0.272 40.491 40.800 -0.062 0.000 0.948 192 D HN 0.149 nan 8.370 nan 0.000 0.460 193 V N 0.892 120.822 119.914 0.027 0.000 2.427 193 V HA -0.166 3.949 4.120 -0.009 0.000 0.248 193 V C 2.413 178.538 176.094 0.051 0.000 1.051 193 V CA 0.903 63.218 62.300 0.026 0.000 1.048 193 V CB -0.221 31.600 31.823 -0.004 0.000 0.666 193 V HN 0.180 nan 8.190 nan 0.000 0.456 194 I N -1.468 119.137 120.570 0.058 0.000 2.252 194 I HA -0.232 3.933 4.170 -0.009 0.000 0.245 194 I C 2.363 178.573 176.117 0.155 0.000 1.102 194 I CA 1.640 62.986 61.300 0.077 0.000 1.385 194 I CB -0.409 37.587 38.000 -0.006 0.000 1.064 194 I HN 0.243 nan 8.210 nan 0.000 0.414 195 Y N 1.088 121.392 120.300 0.007 0.000 2.165 195 Y HA -0.299 4.255 4.550 0.006 0.000 0.286 195 Y C 2.702 178.635 175.900 0.055 0.000 1.155 195 Y CA 2.005 60.108 58.100 0.005 0.000 1.164 195 Y CB -0.414 38.023 38.460 -0.039 0.000 0.978 195 Y HN 0.248 nan 8.280 nan 0.000 0.513 196 E N 0.028 120.340 120.200 0.187 0.000 2.106 196 E HA -0.269 4.076 4.350 -0.009 0.000 0.192 196 E C 2.292 178.943 176.600 0.085 0.000 0.984 196 E CA 1.302 57.768 56.400 0.111 0.000 0.806 196 E CB -0.266 29.477 29.700 0.072 0.000 0.750 196 E HN 0.526 nan 8.360 nan 0.000 0.458 197 M N -0.304 119.344 119.600 0.081 0.000 2.086 197 M HA -0.207 4.267 4.480 -0.009 0.000 0.261 197 M C 1.764 178.064 176.300 -0.000 0.000 1.067 197 M CA 1.590 56.907 55.300 0.029 0.000 1.116 197 M CB -0.205 32.399 32.600 0.006 0.000 1.348 197 M HN 0.165 nan 8.290 nan 0.000 0.407 198 Y N 0.519 120.791 120.300 -0.046 0.000 2.224 198 Y HA -0.206 4.341 4.550 -0.004 0.000 0.289 198 Y C 2.541 178.416 175.900 -0.042 0.000 1.146 198 Y CA 2.216 60.269 58.100 -0.078 0.000 1.182 198 Y CB -0.818 37.517 38.460 -0.208 0.000 0.983 198 Y HN 0.317 nan 8.280 nan 0.000 0.524 199 T N -0.573 114.045 114.554 0.108 0.000 2.737 199 T HA -0.218 4.126 4.350 -0.009 0.000 0.265 199 T C 1.926 176.657 174.700 0.052 0.000 1.038 199 T CA 1.412 63.555 62.100 0.072 0.000 1.144 199 T CB -0.272 68.641 68.868 0.075 0.000 0.866 199 T HN 0.342 nan 8.240 nan 0.000 0.434 200 Q N 0.253 120.079 119.800 0.043 0.000 2.170 200 Q HA -0.068 4.267 4.340 -0.009 0.000 0.203 200 Q C 1.762 177.782 176.000 0.033 0.000 0.976 200 Q CA 1.152 56.973 55.803 0.031 0.000 0.858 200 Q CB -0.111 28.639 28.738 0.021 0.000 0.907 200 Q HN 0.395 nan 8.270 nan 0.000 0.433 201 M N 0.364 119.985 119.600 0.036 0.000 2.428 201 M HA 0.058 4.533 4.480 -0.009 0.000 0.239 201 M C -0.097 176.308 176.300 0.175 0.000 1.121 201 M CA 0.180 55.529 55.300 0.082 0.000 1.019 201 M CB -0.070 32.570 32.600 0.067 0.000 1.485 201 M HN 0.193 nan 8.290 nan 0.000 0.484 202 N N 0.683 119.446 118.700 0.105 0.000 2.721 202 N HA -0.187 4.548 4.740 -0.009 0.000 0.249 202 N C 0.679 176.221 175.510 0.054 0.000 1.072 202 N CA 0.868 53.978 53.050 0.100 0.000 0.710 202 N CB -1.059 37.503 38.487 0.125 0.000 0.993 202 N HN 0.488 nan 8.380 nan 0.000 0.547 203 A N -0.412 122.384 122.820 -0.041 0.000 2.178 203 A HA 0.033 4.348 4.320 -0.009 0.000 0.211 203 A C 0.923 178.441 177.584 -0.111 0.000 1.157 203 A CA 0.399 52.233 52.037 -0.338 0.000 0.780 203 A CB 0.200 18.881 19.000 -0.532 0.000 0.828 203 A HN 0.349 nan 8.150 nan 0.000 0.476 204 E N 0.141 120.350 120.200 0.016 0.000 2.338 204 E HA 0.498 4.843 4.350 -0.009 0.000 0.272 204 E C -0.720 175.822 176.600 -0.097 0.000 1.029 204 E CA 0.126 56.499 56.400 -0.046 0.000 0.872 204 E CB 0.321 29.991 29.700 -0.051 0.000 1.015 204 E HN 0.367 nan 8.360 nan 0.000 0.417 205 L N 3.789 124.916 121.223 -0.160 0.000 2.333 205 L HA 0.467 4.802 4.340 -0.009 0.000 0.263 205 L C 0.308 177.121 176.870 -0.095 0.000 1.014 205 L CA -0.717 54.088 54.840 -0.059 0.000 0.820 205 L CB 1.860 43.962 42.059 0.071 0.000 1.352 205 L HN 0.608 nan 8.230 nan 0.000 0.421 206 N N -0.974 117.760 118.700 0.057 0.000 2.171 206 N HA 0.064 4.799 4.740 -0.009 0.000 0.212 206 N C -0.667 174.933 175.510 0.150 0.000 1.184 206 N CA -0.393 52.734 53.050 0.129 0.000 0.888 206 N CB 0.446 39.002 38.487 0.114 0.000 1.038 206 N HN 0.499 nan 8.380 nan 0.000 0.517 207 Y N 1.002 121.358 120.300 0.093 0.000 2.652 207 Y HA 0.188 4.737 4.550 -0.002 0.000 0.344 207 Y C -0.063 175.962 175.900 0.208 0.000 1.254 207 Y CA -0.746 57.425 58.100 0.119 0.000 1.480 207 Y CB 0.541 39.056 38.460 0.092 0.000 1.345 207 Y HN -0.236 nan 8.280 nan 0.000 0.617 208 K N 2.954 123.486 120.400 0.220 0.000 2.118 208 K HA 0.616 4.930 4.320 -0.009 0.000 0.254 208 K C -0.537 176.178 176.600 0.192 0.000 0.961 208 K CA -0.928 55.451 56.287 0.154 0.000 0.876 208 K CB 2.046 34.622 32.500 0.126 0.000 1.077 208 K HN 0.684 nan 8.250 nan 0.000 0.440 209 V N 0.000 119.943 119.914 0.049 0.000 2.409 209 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 209 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 209 V CB 0.000 31.652 31.823 -0.285 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556