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 1v5z_1_B DATA FIRST_RESID 2 DATA SEQUENCE THPIIHDLEN RYTSKKYDPS KKVSQEDLAV LLEALRLSAS SINSQPWKFI DATA SEQUENCE VIESDAAKQR MHDSFANMHQ FNQPHIKACS HVILFANKLS YTRDDYDVVL DATA SEQUENCE SKAVADKRIT EEQKEAAFAS FKFVELNCDE NGEHKAWTKP QAYLALGNAL DATA SEQUENCE HTLARLNIDS TTMEGIDPEL LSEIFADELK GYECHVALAI GYHHPSEDYN DATA SEQUENCE ASLPKSRKAF EDVITIL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.763 174.700 0.105 0.000 1.109 2 T CA 0.000 62.156 62.100 0.093 0.000 1.349 2 T CB 0.000 68.966 68.868 0.164 0.000 0.612 3 H N 3.214 122.312 119.070 0.046 0.000 3.001 3 H HA 0.089 4.645 4.556 -0.001 0.000 0.334 3 H C -1.909 173.458 175.328 0.065 0.000 1.034 3 H CA -0.826 55.248 56.048 0.043 0.000 1.420 3 H CB 1.163 30.952 29.762 0.045 0.000 1.405 3 H HN 0.214 nan 8.280 nan 0.000 0.593 4 P HA -0.183 nan 4.420 nan 0.000 0.216 4 P C 1.697 179.150 177.300 0.256 0.000 1.153 4 P CA 1.508 64.672 63.100 0.105 0.000 0.858 4 P CB 0.221 31.913 31.700 -0.014 0.000 0.789 5 I N -1.426 119.401 120.570 0.429 0.000 2.179 5 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 5 I C 2.085 178.286 176.117 0.140 0.000 1.088 5 I CA 1.235 62.700 61.300 0.274 0.000 1.357 5 I CB -0.686 37.471 38.000 0.261 0.000 1.051 5 I HN -0.111 nan 8.210 nan 0.000 0.409 6 I N 0.483 121.140 120.570 0.145 0.000 2.226 6 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 6 I C 2.605 178.762 176.117 0.067 0.000 1.100 6 I CA 1.839 63.176 61.300 0.061 0.000 1.374 6 I CB -1.723 36.308 38.000 0.053 0.000 1.057 6 I HN 0.340 nan 8.210 nan 0.000 0.413 7 H N 1.427 120.529 119.070 0.053 0.000 2.352 7 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 7 H C 1.802 177.133 175.328 0.004 0.000 1.097 7 H CA 2.188 58.254 56.048 0.029 0.000 1.311 7 H CB 0.093 29.878 29.762 0.037 0.000 1.377 7 H HN 0.224 nan 8.280 nan 0.000 0.504 8 D N 0.125 120.553 120.400 0.047 0.000 2.097 8 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 8 D C 2.323 178.541 176.300 -0.137 0.000 0.989 8 D CA 1.251 55.228 54.000 -0.038 0.000 0.827 8 D CB -0.292 40.495 40.800 -0.021 0.000 0.966 8 D HN 0.412 nan 8.370 nan 0.000 0.456 9 L N 0.578 121.712 121.223 -0.149 0.000 2.291 9 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 9 L C 2.095 178.898 176.870 -0.112 0.000 1.120 9 L CA 0.840 55.587 54.840 -0.155 0.000 0.799 9 L CB -0.217 41.749 42.059 -0.155 0.000 0.925 9 L HN 0.011 nan 8.230 nan 0.000 0.446 10 E N 0.019 120.146 120.200 -0.121 0.000 2.230 10 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 10 E C 1.381 177.893 176.600 -0.146 0.000 0.987 10 E CA 0.616 56.947 56.400 -0.116 0.000 0.841 10 E CB 0.106 29.738 29.700 -0.113 0.000 0.783 10 E HN 0.490 nan 8.360 nan 0.000 0.481 11 N N 0.652 119.225 118.700 -0.212 0.000 2.424 11 N HA -0.021 4.718 4.740 -0.001 0.000 0.178 11 N C 0.116 175.605 175.510 -0.034 0.000 1.060 11 N CA 0.058 52.999 53.050 -0.181 0.000 0.901 11 N CB 0.196 38.496 38.487 -0.311 0.000 0.979 11 N HN 0.086 nan 8.380 nan 0.000 0.451 12 R N 0.588 121.071 120.500 -0.028 0.000 2.539 12 R HA 0.324 4.664 4.340 -0.001 0.000 0.275 12 R C -0.708 175.655 176.300 0.106 0.000 1.077 12 R CA -0.510 55.604 56.100 0.023 0.000 1.097 12 R CB 0.182 30.443 30.300 -0.066 0.000 1.018 12 R HN 0.165 nan 8.270 nan 0.000 0.483 13 Y N -2.664 117.558 120.300 -0.130 0.000 2.725 13 Y HA 0.398 4.948 4.550 -0.000 0.000 0.333 13 Y C -1.386 174.432 175.900 -0.136 0.000 1.242 13 Y CA -1.432 56.589 58.100 -0.132 0.000 1.059 13 Y CB 1.165 39.533 38.460 -0.153 0.000 1.306 13 Y HN 0.515 nan 8.280 nan 0.000 0.454 14 T N 2.428 116.815 114.554 -0.277 0.000 2.739 14 T HA 0.250 4.600 4.350 -0.001 0.000 0.298 14 T C -0.126 174.272 174.700 -0.504 0.000 0.929 14 T CA -0.206 61.684 62.100 -0.350 0.000 1.014 14 T CB 0.414 69.206 68.868 -0.127 0.000 0.914 14 T HN 0.687 nan 8.240 nan 0.000 0.509 15 S N 2.766 118.017 115.700 -0.749 0.000 2.549 15 S HA 0.129 4.599 4.470 -0.001 0.000 0.283 15 S C 1.026 175.356 174.600 -0.449 0.000 1.320 15 S CA -0.385 57.415 58.200 -0.666 0.000 1.058 15 S CB 0.222 62.921 63.200 -0.836 0.000 0.882 15 S HN 0.476 nan 8.310 nan 0.000 0.498 16 K N 2.628 122.830 120.400 -0.331 0.000 2.387 16 K HA 0.309 4.628 4.320 -0.001 0.000 0.203 16 K C -0.395 176.235 176.600 0.050 0.000 1.030 16 K CA 0.030 56.222 56.287 -0.159 0.000 1.099 16 K CB 0.347 32.639 32.500 -0.348 0.000 0.863 16 K HN 0.568 nan 8.250 nan 0.000 0.529 17 K N -0.028 120.305 120.400 -0.111 0.000 2.584 17 K HA 0.223 4.543 4.320 -0.001 0.000 0.260 17 K C -1.901 174.648 176.600 -0.086 0.000 0.949 17 K CA -0.360 55.970 56.287 0.073 0.000 0.888 17 K CB 0.679 33.235 32.500 0.093 0.000 1.330 17 K HN -0.198 nan 8.250 nan 0.000 0.432 18 Y N 0.866 121.279 120.300 0.188 0.000 2.453 18 Y HA 0.333 4.883 4.550 -0.000 0.000 0.326 18 Y C 0.163 176.188 175.900 0.208 0.000 1.186 18 Y CA -0.388 57.810 58.100 0.164 0.000 1.200 18 Y CB 1.278 39.797 38.460 0.100 0.000 1.247 18 Y HN 0.505 nan 8.280 nan 0.000 0.482 19 D N 3.254 123.826 120.400 0.288 0.000 2.396 19 D HA 0.199 4.839 4.640 -0.001 0.000 0.225 19 D C -1.867 174.535 176.300 0.169 0.000 1.121 19 D CA -2.511 51.573 54.000 0.140 0.000 0.853 19 D CB 1.261 42.059 40.800 -0.002 0.000 1.043 19 D HN 0.223 nan 8.370 nan 0.000 0.500 20 P HA -0.045 nan 4.420 nan 0.000 0.231 20 P C 0.519 177.858 177.300 0.065 0.000 1.158 20 P CA 0.383 63.547 63.100 0.107 0.000 0.763 20 P CB 0.472 32.230 31.700 0.096 0.000 0.805 21 S N -1.082 114.647 115.700 0.047 0.000 2.557 21 S HA 0.121 4.591 4.470 -0.001 0.000 0.223 21 S C 0.569 175.178 174.600 0.016 0.000 0.969 21 S CA -0.002 58.209 58.200 0.019 0.000 0.927 21 S CB 0.098 63.295 63.200 -0.005 0.000 0.806 21 S HN 0.082 nan 8.310 nan 0.000 0.489 22 K N 2.190 122.625 120.400 0.058 0.000 2.323 22 K HA 0.491 4.811 4.320 -0.001 0.000 0.259 22 K C -0.541 176.183 176.600 0.207 0.000 0.947 22 K CA -0.533 55.796 56.287 0.070 0.000 0.819 22 K CB 1.427 33.952 32.500 0.042 0.000 1.109 22 K HN -0.096 nan 8.250 nan 0.000 0.429 23 K N 1.073 121.578 120.400 0.176 0.000 2.281 23 K HA 0.438 4.758 4.320 -0.001 0.000 0.242 23 K C -0.207 176.589 176.600 0.327 0.000 0.971 23 K CA -1.119 55.302 56.287 0.224 0.000 0.834 23 K CB 2.046 34.622 32.500 0.126 0.000 1.181 23 K HN 0.190 nan 8.250 nan 0.000 0.435 24 V N 2.141 122.243 119.914 0.313 0.000 2.555 24 V HA 0.051 4.171 4.120 -0.001 0.000 0.286 24 V C 0.738 176.930 176.094 0.165 0.000 1.044 24 V CA -0.254 62.191 62.300 0.242 0.000 1.026 24 V CB 1.017 32.871 31.823 0.050 0.000 0.981 24 V HN 0.914 nan 8.190 nan 0.000 0.480 25 S N 4.965 120.739 115.700 0.123 0.000 2.584 25 S HA 0.111 4.581 4.470 -0.001 0.000 0.270 25 S C 0.793 175.412 174.600 0.033 0.000 1.346 25 S CA -0.454 57.789 58.200 0.071 0.000 1.018 25 S CB 0.880 64.111 63.200 0.052 0.000 0.899 25 S HN 0.665 nan 8.310 nan 0.000 0.542 26 Q N 0.702 120.519 119.800 0.028 0.000 2.291 26 Q HA -0.109 4.230 4.340 -0.001 0.000 0.205 26 Q C 1.997 177.989 176.000 -0.014 0.000 0.970 26 Q CA 1.411 57.217 55.803 0.005 0.000 0.876 26 Q CB -0.366 28.382 28.738 0.018 0.000 0.935 26 Q HN 0.989 nan 8.270 nan 0.000 0.455 27 E N 0.892 121.090 120.200 -0.004 0.000 2.047 27 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 27 E C 0.898 177.485 176.600 -0.021 0.000 0.987 27 E CA 1.113 57.508 56.400 -0.010 0.000 0.799 27 E CB 0.239 29.939 29.700 0.000 0.000 0.752 27 E HN 0.182 nan 8.360 nan 0.000 0.449 28 D N 0.559 120.949 120.400 -0.016 0.000 2.144 28 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 28 D C 1.993 178.248 176.300 -0.074 0.000 0.978 28 D CA 0.461 54.444 54.000 -0.028 0.000 0.833 28 D CB -0.210 40.590 40.800 0.000 0.000 0.961 28 D HN 0.181 nan 8.370 nan 0.000 0.470 29 L N 0.894 122.055 121.223 -0.104 0.000 2.046 29 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 29 L C 2.076 178.863 176.870 -0.139 0.000 1.077 29 L CA 1.646 56.380 54.840 -0.177 0.000 0.747 29 L CB -0.636 41.274 42.059 -0.248 0.000 0.896 29 L HN -0.032 nan 8.230 nan 0.000 0.432 30 A N -1.460 121.304 122.820 -0.092 0.000 1.969 30 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 30 A C 2.244 179.782 177.584 -0.077 0.000 1.169 30 A CA 1.736 53.727 52.037 -0.076 0.000 0.635 30 A CB -0.929 18.043 19.000 -0.047 0.000 0.810 30 A HN 0.297 nan 8.150 nan 0.000 0.445 31 V N -0.251 119.621 119.914 -0.070 0.000 2.358 31 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 31 V C 2.486 178.526 176.094 -0.091 0.000 1.047 31 V CA 1.885 64.146 62.300 -0.064 0.000 1.035 31 V CB -0.730 31.066 31.823 -0.046 0.000 0.658 31 V HN 0.628 nan 8.190 nan 0.000 0.452 32 L N -0.298 120.857 121.223 -0.113 0.000 2.046 32 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 32 L C 2.158 178.904 176.870 -0.207 0.000 1.077 32 L CA 1.921 56.670 54.840 -0.150 0.000 0.747 32 L CB -0.484 41.478 42.059 -0.162 0.000 0.896 32 L HN 0.197 nan 8.230 nan 0.000 0.432 33 L N -0.721 120.382 121.223 -0.199 0.000 2.093 33 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 33 L C 2.565 179.320 176.870 -0.191 0.000 1.085 33 L CA 1.271 55.973 54.840 -0.229 0.000 0.755 33 L CB -0.592 41.366 42.059 -0.168 0.000 0.904 33 L HN 0.335 nan 8.230 nan 0.000 0.435 34 E N 0.735 120.859 120.200 -0.126 0.000 2.106 34 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 34 E C 2.111 178.653 176.600 -0.097 0.000 0.984 34 E CA 1.386 57.735 56.400 -0.084 0.000 0.806 34 E CB -0.043 29.624 29.700 -0.055 0.000 0.750 34 E HN 0.337 nan 8.360 nan 0.000 0.458 35 A N 0.572 123.317 122.820 -0.124 0.000 1.902 35 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 35 A C 2.305 179.777 177.584 -0.187 0.000 1.181 35 A CA 1.394 53.356 52.037 -0.125 0.000 0.623 35 A CB -0.727 18.202 19.000 -0.119 0.000 0.818 35 A HN 0.345 nan 8.150 nan 0.000 0.443 36 L N -1.211 119.820 121.223 -0.321 0.000 2.046 36 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 36 L C 2.809 179.452 176.870 -0.379 0.000 1.077 36 L CA 1.744 56.239 54.840 -0.574 0.000 0.747 36 L CB -0.466 40.906 42.059 -1.144 0.000 0.896 36 L HN 0.466 nan 8.230 nan 0.000 0.432 37 R N 0.654 121.049 120.500 -0.175 0.000 2.120 37 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 37 R C 2.064 178.442 176.300 0.131 0.000 1.123 37 R CA 1.125 57.266 56.100 0.067 0.000 0.975 37 R CB -0.099 30.242 30.300 0.068 0.000 0.866 37 R HN 0.344 nan 8.270 nan 0.000 0.446 38 L N 1.068 122.318 121.223 0.044 0.000 2.599 38 L HA 0.081 4.421 4.340 -0.001 0.000 0.230 38 L C 0.422 177.355 176.870 0.105 0.000 1.141 38 L CA -0.242 54.642 54.840 0.074 0.000 0.877 38 L CB 0.080 42.153 42.059 0.024 0.000 1.009 38 L HN 0.022 nan 8.230 nan 0.000 0.447 39 S N 0.877 116.635 115.700 0.097 0.000 2.558 39 S HA 0.278 4.747 4.470 -0.001 0.000 0.288 39 S C 0.550 175.357 174.600 0.345 0.000 1.318 39 S CA -0.422 57.860 58.200 0.136 0.000 1.056 39 S CB 0.910 64.081 63.200 -0.049 0.000 0.853 39 S HN 0.312 nan 8.310 nan 0.000 0.505 40 A N 2.727 125.703 122.820 0.260 0.000 2.322 40 A HA 0.698 5.018 4.320 -0.001 0.000 0.269 40 A C 0.348 178.105 177.584 0.288 0.000 1.094 40 A CA -0.458 51.719 52.037 0.233 0.000 0.807 40 A CB 0.369 19.448 19.000 0.131 0.000 1.047 40 A HN 1.065 nan 8.150 nan 0.000 0.487 41 S N -0.086 115.695 115.700 0.135 0.000 2.565 41 S HA 0.586 5.055 4.470 -0.001 0.000 0.269 41 S C -0.498 174.080 174.600 -0.038 0.000 1.153 41 S CA -0.597 57.596 58.200 -0.012 0.000 0.835 41 S CB 0.671 63.675 63.200 -0.328 0.000 1.122 41 S HN 0.930 nan 8.310 nan 0.000 0.462 42 S N 1.921 117.575 115.700 -0.076 0.000 2.546 42 S HA 0.241 4.711 4.470 -0.001 0.000 0.290 42 S C 1.509 176.171 174.600 0.103 0.000 1.290 42 S CA 0.110 58.347 58.200 0.063 0.000 1.069 42 S CB -0.759 62.564 63.200 0.206 0.000 0.846 42 S HN 1.858 nan 8.310 nan 0.000 0.495 43 I N -0.905 119.764 120.570 0.166 0.000 5.760 43 I HA -0.417 3.753 4.170 -0.001 0.000 0.251 43 I C 0.166 176.419 176.117 0.226 0.000 1.734 43 I CA 1.007 62.431 61.300 0.207 0.000 1.970 43 I CB -2.312 35.786 38.000 0.163 0.000 3.188 43 I HN 0.770 nan 8.210 nan 0.000 0.335 44 N N 0.817 119.585 118.700 0.115 0.000 2.747 44 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 44 N C 1.082 176.625 175.510 0.055 0.000 1.107 44 N CA 1.304 54.399 53.050 0.075 0.000 0.707 44 N CB -1.137 37.413 38.487 0.105 0.000 1.054 44 N HN 0.988 nan 8.380 nan 0.000 0.555 45 S N -0.745 114.926 115.700 -0.048 0.000 2.402 45 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 45 S C 0.706 175.112 174.600 -0.323 0.000 1.021 45 S CA 1.180 59.294 58.200 -0.144 0.000 0.974 45 S CB -0.267 62.631 63.200 -0.503 0.000 0.800 45 S HN 0.527 nan 8.310 nan 0.000 0.484 46 Q N 1.414 120.794 119.800 -0.700 0.000 2.423 46 Q HA -0.106 4.234 4.340 -0.001 0.000 0.332 46 Q C -2.221 173.112 176.000 -1.111 0.000 1.355 46 Q CA 0.475 55.467 55.803 -1.352 0.000 0.947 46 Q CB -1.654 26.757 28.738 -0.545 0.000 1.189 46 Q HN 0.597 nan 8.270 nan 0.000 0.418 47 P HA 0.004 nan 4.420 nan 0.000 0.228 47 P C -0.908 176.359 177.300 -0.055 0.000 1.748 47 P CA 0.414 63.325 63.100 -0.315 0.000 0.909 47 P CB -0.681 30.754 31.700 -0.441 0.000 1.882 48 W N -0.708 120.625 121.300 0.055 0.000 3.038 48 W HA 0.767 5.427 4.660 -0.001 0.000 0.347 48 W C -1.480 174.836 176.519 -0.339 0.000 1.219 48 W CA -1.754 55.519 57.345 -0.119 0.000 1.142 48 W CB 0.750 29.976 29.460 -0.390 0.000 1.484 48 W HN -0.200 nan 8.180 nan 0.000 0.586 49 K N 0.859 121.051 120.400 -0.346 0.000 2.543 49 K HA 0.563 4.883 4.320 -0.001 0.000 0.255 49 K C -2.282 173.860 176.600 -0.763 0.000 0.934 49 K CA -0.596 55.354 56.287 -0.562 0.000 0.810 49 K CB 1.697 33.754 32.500 -0.738 0.000 1.315 49 K HN 0.509 nan 8.250 nan 0.000 0.433 50 F N 4.892 124.676 119.950 -0.276 0.000 2.403 50 F HA 0.463 4.990 4.527 -0.001 0.000 0.355 50 F C 0.032 175.634 175.800 -0.329 0.000 1.119 50 F CA -0.859 56.887 58.000 -0.423 0.000 1.007 50 F CB 1.161 39.846 39.000 -0.525 0.000 1.194 50 F HN 0.193 nan 8.300 nan 0.000 0.443 51 I N 4.531 124.989 120.570 -0.187 0.000 2.312 51 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 51 I C -0.597 175.413 176.117 -0.178 0.000 1.008 51 I CA -0.797 60.385 61.300 -0.196 0.000 1.226 51 I CB 1.137 38.965 38.000 -0.287 0.000 1.371 51 I HN 0.239 nan 8.210 nan 0.000 0.468 52 V N 7.299 127.143 119.914 -0.116 0.000 2.385 52 V HA 0.255 4.374 4.120 -0.001 0.000 0.269 52 V C 0.363 176.438 176.094 -0.032 0.000 1.043 52 V CA -0.522 61.739 62.300 -0.065 0.000 0.906 52 V CB 1.088 32.894 31.823 -0.028 0.000 0.995 52 V HN 0.408 nan 8.190 nan 0.000 0.467 53 I N 4.842 125.396 120.570 -0.027 0.000 2.281 53 I HA 0.281 4.451 4.170 -0.001 0.000 0.293 53 I C 0.994 177.111 176.117 -0.001 0.000 1.085 53 I CA 0.521 61.816 61.300 -0.007 0.000 1.257 53 I CB 0.560 38.557 38.000 -0.005 0.000 1.430 53 I HN 0.849 nan 8.210 nan 0.000 0.489 54 E N 4.140 124.333 120.200 -0.012 0.000 2.288 54 E HA 0.015 4.365 4.350 -0.001 0.000 0.200 54 E C 0.814 177.338 176.600 -0.128 0.000 0.880 54 E CA 0.055 56.380 56.400 -0.125 0.000 0.971 54 E CB 0.544 30.240 29.700 -0.007 0.000 0.954 54 E HN 0.601 nan 8.360 nan 0.000 0.489 55 S N 0.777 116.450 115.700 -0.044 0.000 2.584 55 S HA 0.016 4.486 4.470 -0.001 0.000 0.270 55 S C 0.561 175.147 174.600 -0.024 0.000 1.346 55 S CA -0.122 58.059 58.200 -0.031 0.000 1.018 55 S CB 0.974 64.173 63.200 -0.002 0.000 0.899 55 S HN 0.101 nan 8.310 nan 0.000 0.542 56 D N 1.461 121.846 120.400 -0.025 0.000 2.178 56 D HA -0.005 4.635 4.640 -0.001 0.000 0.201 56 D C 2.143 178.442 176.300 -0.001 0.000 0.980 56 D CA 1.680 55.668 54.000 -0.020 0.000 0.842 56 D CB -0.695 40.091 40.800 -0.024 0.000 0.948 56 D HN 0.705 nan 8.370 nan 0.000 0.472 57 A N 0.640 123.464 122.820 0.007 0.000 1.898 57 A HA 0.015 4.335 4.320 -0.001 0.000 0.216 57 A C 2.268 179.879 177.584 0.045 0.000 1.181 57 A CA 1.955 54.002 52.037 0.016 0.000 0.620 57 A CB -0.644 18.365 19.000 0.014 0.000 0.819 57 A HN 0.227 nan 8.150 nan 0.000 0.442 58 A N -0.363 122.498 122.820 0.070 0.000 1.930 58 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 58 A C 2.072 179.755 177.584 0.164 0.000 1.175 58 A CA 1.538 53.663 52.037 0.147 0.000 0.627 58 A CB -0.314 18.769 19.000 0.139 0.000 0.815 58 A HN 0.349 nan 8.150 nan 0.000 0.443 59 K N -0.476 119.980 120.400 0.094 0.000 2.097 59 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 59 K C 2.173 178.854 176.600 0.135 0.000 1.049 59 K CA 1.700 58.046 56.287 0.098 0.000 0.933 59 K CB -0.245 32.273 32.500 0.030 0.000 0.717 59 K HN 0.570 nan 8.250 nan 0.000 0.442 60 Q N 1.410 121.261 119.800 0.084 0.000 2.050 60 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 60 Q C 1.972 178.048 176.000 0.128 0.000 0.980 60 Q CA 1.580 57.429 55.803 0.077 0.000 0.840 60 Q CB -0.040 28.707 28.738 0.016 0.000 0.898 60 Q HN 0.196 nan 8.270 nan 0.000 0.424 61 R N -0.857 119.690 120.500 0.078 0.000 2.081 61 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 61 R C 2.213 178.569 176.300 0.094 0.000 1.131 61 R CA 1.655 57.743 56.100 -0.020 0.000 0.960 61 R CB -0.351 29.822 30.300 -0.212 0.000 0.856 61 R HN 0.314 nan 8.270 nan 0.000 0.436 62 M N -0.383 119.399 119.600 0.303 0.000 2.132 62 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 62 M C 1.942 178.472 176.300 0.383 0.000 1.065 62 M CA 1.819 57.355 55.300 0.393 0.000 1.122 62 M CB -0.359 32.458 32.600 0.361 0.000 1.365 62 M HN 0.156 nan 8.290 nan 0.000 0.411 63 H N -0.237 118.977 119.070 0.240 0.000 2.387 63 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 63 H C 1.211 176.693 175.328 0.257 0.000 1.099 63 H CA 2.320 58.510 56.048 0.235 0.000 1.315 63 H CB -0.103 29.721 29.762 0.104 0.000 1.380 63 H HN 0.407 nan 8.280 nan 0.000 0.513 64 D N -0.698 119.836 120.400 0.224 0.000 2.312 64 D HA -0.106 4.534 4.640 -0.001 0.000 0.211 64 D C 2.056 178.380 176.300 0.039 0.000 0.964 64 D CA 1.128 55.197 54.000 0.115 0.000 0.877 64 D CB -0.285 40.559 40.800 0.074 0.000 0.924 64 D HN 0.545 nan 8.370 nan 0.000 0.515 65 S N -0.621 115.086 115.700 0.012 0.000 2.603 65 S HA -0.046 4.423 4.470 -0.001 0.000 0.229 65 S C 1.119 175.527 174.600 -0.320 0.000 0.972 65 S CA 0.038 58.146 58.200 -0.153 0.000 0.935 65 S CB -0.568 62.520 63.200 -0.188 0.000 0.769 65 S HN 0.102 nan 8.310 nan 0.000 0.536 66 F N 0.932 120.846 119.950 -0.060 0.000 2.647 66 F HA 0.579 5.106 4.527 -0.001 0.000 0.300 66 F C 2.090 177.847 175.800 -0.072 0.000 1.106 66 F CA -0.250 57.707 58.000 -0.072 0.000 1.313 66 F CB -0.142 38.776 39.000 -0.138 0.000 1.007 66 F HN 0.271 nan 8.300 nan 0.000 0.536 67 A N 0.391 123.244 122.820 0.055 0.000 1.972 67 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 67 A C 2.026 179.625 177.584 0.025 0.000 1.169 67 A CA 1.934 53.992 52.037 0.035 0.000 0.635 67 A CB -0.306 18.706 19.000 0.020 0.000 0.810 67 A HN 0.314 nan 8.150 nan 0.000 0.446 68 N N -1.132 117.572 118.700 0.007 0.000 2.439 68 N HA 0.196 4.935 4.740 -0.001 0.000 0.176 68 N C 0.605 176.102 175.510 -0.022 0.000 1.029 68 N CA 1.207 54.254 53.050 -0.007 0.000 0.886 68 N CB 0.034 38.510 38.487 -0.018 0.000 1.057 68 N HN 0.754 nan 8.380 nan 0.000 0.437 69 M N -2.419 117.164 119.600 -0.029 0.000 2.622 69 M HA 0.422 4.902 4.480 -0.001 0.000 0.276 69 M C -1.175 175.141 176.300 0.026 0.000 1.265 69 M CA -0.622 54.607 55.300 -0.117 0.000 0.850 69 M CB 2.235 34.645 32.600 -0.317 0.000 1.720 69 M HN -0.063 nan 8.290 nan 0.000 0.465 70 H N -0.158 119.063 119.070 0.251 0.000 2.604 70 H HA -0.135 4.421 4.556 -0.001 0.000 0.321 70 H C -0.121 175.347 175.328 0.232 0.000 1.132 70 H CA 1.139 57.399 56.048 0.353 0.000 1.129 70 H CB -1.674 28.265 29.762 0.296 0.000 1.526 70 H HN 0.825 nan 8.280 nan 0.000 0.415 71 Q N -0.430 119.542 119.800 0.287 0.000 2.482 71 Q HA 0.013 4.352 4.340 -0.001 0.000 0.209 71 Q C 1.993 177.988 176.000 -0.009 0.000 0.961 71 Q CA 1.013 56.873 55.803 0.093 0.000 0.945 71 Q CB -0.122 28.664 28.738 0.080 0.000 1.012 71 Q HN 0.746 nan 8.270 nan 0.000 0.515 72 F N -1.375 118.586 119.950 0.020 0.000 2.365 72 F HA 0.029 4.556 4.527 -0.001 0.000 0.300 72 F C 1.357 177.077 175.800 -0.132 0.000 1.090 72 F CA 0.439 58.424 58.000 -0.025 0.000 1.408 72 F CB -0.101 38.931 39.000 0.053 0.000 1.060 72 F HN -0.024 nan 8.300 nan 0.000 0.534 73 N N 0.606 118.773 118.700 -0.888 0.000 2.373 73 N HA -0.068 4.672 4.740 -0.001 0.000 0.181 73 N C 1.759 176.713 175.510 -0.927 0.000 1.082 73 N CA 0.461 53.032 53.050 -0.799 0.000 0.885 73 N CB -0.239 37.845 38.487 -0.673 0.000 0.977 73 N HN 0.548 nan 8.380 nan 0.000 0.462 74 Q N 0.968 120.170 119.800 -0.997 0.000 2.084 74 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 74 Q C -0.934 174.743 176.000 -0.539 0.000 0.978 74 Q CA 1.396 56.581 55.803 -1.030 0.000 0.844 74 Q CB -0.488 27.828 28.738 -0.703 0.000 0.898 74 Q HN 0.193 nan 8.270 nan 0.000 0.426 75 P HA -0.169 nan 4.420 nan 0.000 0.219 75 P C 0.410 177.644 177.300 -0.110 0.000 1.146 75 P CA 1.174 64.148 63.100 -0.210 0.000 0.808 75 P CB -0.064 31.510 31.700 -0.209 0.000 0.779 76 H N -1.187 117.841 119.070 -0.070 0.000 2.428 76 H HA -0.024 4.532 4.556 -0.001 0.000 0.296 76 H C 1.940 177.197 175.328 -0.118 0.000 1.062 76 H CA 0.680 56.708 56.048 -0.034 0.000 1.350 76 H CB -0.787 28.957 29.762 -0.029 0.000 1.403 76 H HN 0.086 nan 8.280 nan 0.000 0.533 77 I N 1.304 121.870 120.570 -0.008 0.000 2.118 77 I HA -0.274 3.895 4.170 -0.001 0.000 0.241 77 I C 2.084 178.218 176.117 0.028 0.000 1.070 77 I CA 1.459 62.773 61.300 0.024 0.000 1.327 77 I CB -0.835 37.222 38.000 0.095 0.000 1.034 77 I HN 0.187 nan 8.210 nan 0.000 0.405 78 K N 0.274 120.707 120.400 0.055 0.000 2.243 78 K HA 0.098 4.418 4.320 -0.001 0.000 0.201 78 K C 2.151 178.759 176.600 0.012 0.000 1.051 78 K CA 0.980 57.278 56.287 0.019 0.000 0.970 78 K CB 0.007 32.504 32.500 -0.006 0.000 0.755 78 K HN 0.276 nan 8.250 nan 0.000 0.465 79 A N 1.606 124.453 122.820 0.044 0.000 1.930 79 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 79 A C 1.656 179.268 177.584 0.047 0.000 1.176 79 A CA 0.809 52.903 52.037 0.094 0.000 0.632 79 A CB -0.782 18.341 19.000 0.204 0.000 0.819 79 A HN 0.551 nan 8.150 nan 0.000 0.445 80 C N -2.310 116.901 119.300 -0.148 0.000 2.640 80 C HA 0.618 5.077 4.460 -0.001 0.000 0.330 80 C C 2.146 177.034 174.990 -0.171 0.000 1.416 80 C CA 0.166 58.940 59.018 -0.406 0.000 2.396 80 C CB 0.690 27.876 27.740 -0.923 0.000 2.330 80 C HN 0.465 nan 8.230 nan 0.000 0.704 81 S N -0.284 115.341 115.700 -0.125 0.000 2.325 81 S HA 0.097 4.567 4.470 -0.001 0.000 0.214 81 S C 0.366 174.912 174.600 -0.091 0.000 1.031 81 S CA 0.984 59.182 58.200 -0.002 0.000 0.972 81 S CB -0.468 62.837 63.200 0.176 0.000 0.908 81 S HN 0.926 nan 8.310 nan 0.000 0.453 82 H N -1.488 117.511 119.070 -0.118 0.000 2.928 82 H HA 0.683 5.238 4.556 -0.001 0.000 0.371 82 H C -1.335 173.925 175.328 -0.114 0.000 1.186 82 H CA -0.573 55.419 56.048 -0.094 0.000 1.134 82 H CB 1.791 31.504 29.762 -0.082 0.000 1.824 82 H HN 0.080 nan 8.280 nan 0.000 0.554 83 V N 2.657 122.599 119.914 0.047 0.000 2.656 83 V HA 0.418 4.538 4.120 -0.001 0.000 0.307 83 V C -0.378 175.710 176.094 -0.010 0.000 1.051 83 V CA -0.611 61.692 62.300 0.004 0.000 0.893 83 V CB 1.754 33.587 31.823 0.016 0.000 0.999 83 V HN 0.539 nan 8.190 nan 0.000 0.426 84 I N 5.090 125.653 120.570 -0.011 0.000 2.433 84 I HA 0.471 4.641 4.170 -0.001 0.000 0.292 84 I C -0.732 175.366 176.117 -0.033 0.000 1.001 84 I CA -0.550 60.702 61.300 -0.080 0.000 1.119 84 I CB 1.854 39.765 38.000 -0.148 0.000 1.289 84 I HN 0.308 nan 8.210 nan 0.000 0.438 85 L N 5.686 126.829 121.223 -0.132 0.000 2.295 85 L HA 0.443 4.783 4.340 -0.001 0.000 0.285 85 L C -0.985 175.821 176.870 -0.108 0.000 1.035 85 L CA -0.492 54.307 54.840 -0.068 0.000 0.806 85 L CB 0.985 42.929 42.059 -0.191 0.000 1.214 85 L HN 0.409 nan 8.230 nan 0.000 0.426 86 F N 2.338 122.279 119.950 -0.017 0.000 2.313 86 F HA 0.481 5.007 4.527 -0.001 0.000 0.369 86 F C 0.653 176.448 175.800 -0.007 0.000 1.109 86 F CA -0.435 57.583 58.000 0.029 0.000 1.132 86 F CB 1.183 40.190 39.000 0.013 0.000 1.291 86 F HN 0.441 nan 8.300 nan 0.000 0.496 87 A N 4.609 127.430 122.820 0.003 0.000 2.305 87 A HA 0.604 4.923 4.320 -0.001 0.000 0.322 87 A C -0.412 177.307 177.584 0.224 0.000 1.187 87 A CA -0.764 51.314 52.037 0.069 0.000 0.825 87 A CB 0.600 19.559 19.000 -0.069 0.000 1.164 87 A HN 0.718 nan 8.150 nan 0.000 0.498 88 N N 2.267 121.155 118.700 0.313 0.000 2.314 88 N HA 0.282 5.021 4.740 -0.001 0.000 0.304 88 N C -0.932 174.725 175.510 0.246 0.000 1.073 88 N CA -0.692 52.547 53.050 0.315 0.000 0.822 88 N CB 1.896 40.535 38.487 0.254 0.000 1.280 88 N HN 0.568 nan 8.380 nan 0.000 0.489 89 K N 1.763 122.194 120.400 0.051 0.000 2.401 89 K HA 0.124 4.444 4.320 -0.001 0.000 0.278 89 K C 1.280 177.834 176.600 -0.078 0.000 1.018 89 K CA -0.333 55.741 56.287 -0.356 0.000 0.981 89 K CB 0.850 33.151 32.500 -0.333 0.000 0.933 89 K HN 0.544 nan 8.250 nan 0.000 0.477 90 L N 1.793 122.949 121.223 -0.111 0.000 2.017 90 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 90 L C 0.869 177.816 176.870 0.129 0.000 1.073 90 L CA 1.023 55.885 54.840 0.037 0.000 0.745 90 L CB -0.211 41.860 42.059 0.020 0.000 0.894 90 L HN 0.678 nan 8.230 nan 0.000 0.432 91 S N -2.698 113.062 115.700 0.101 0.000 2.540 91 S HA 0.401 4.871 4.470 -0.001 0.000 0.275 91 S C -1.310 173.328 174.600 0.063 0.000 1.123 91 S CA -0.699 57.638 58.200 0.228 0.000 0.907 91 S CB 1.661 65.001 63.200 0.235 0.000 1.081 91 S HN 0.075 nan 8.310 nan 0.000 0.476 92 Y N 2.953 123.056 120.300 -0.329 0.000 2.334 92 Y HA 0.546 5.096 4.550 -0.001 0.000 0.336 92 Y C 0.528 176.326 175.900 -0.169 0.000 0.960 92 Y CA -0.003 57.952 58.100 -0.241 0.000 1.164 92 Y CB 1.458 39.855 38.460 -0.105 0.000 1.155 92 Y HN 1.058 nan 8.280 nan 0.000 0.478 93 T N 1.346 115.731 114.554 -0.282 0.000 2.937 93 T HA 0.329 4.679 4.350 -0.001 0.000 0.283 93 T C 1.033 175.532 174.700 -0.335 0.000 1.012 93 T CA -0.733 61.295 62.100 -0.120 0.000 0.997 93 T CB 1.385 70.181 68.868 -0.120 0.000 1.136 93 T HN 0.740 nan 8.240 nan 0.000 0.551 94 R N 0.221 120.415 120.500 -0.510 0.000 2.189 94 R HA 0.005 4.345 4.340 -0.001 0.000 0.223 94 R C 1.176 177.395 176.300 -0.136 0.000 1.092 94 R CA 1.389 57.125 56.100 -0.605 0.000 0.989 94 R CB -0.609 29.360 30.300 -0.551 0.000 0.876 94 R HN 0.546 nan 8.270 nan 0.000 0.457 95 D N 1.042 121.344 120.400 -0.164 0.000 2.183 95 D HA -0.102 4.538 4.640 -0.001 0.000 0.203 95 D C 0.996 177.218 176.300 -0.130 0.000 0.969 95 D CA 1.009 54.951 54.000 -0.097 0.000 0.842 95 D CB -0.114 40.628 40.800 -0.098 0.000 0.957 95 D HN 0.283 nan 8.370 nan 0.000 0.484 96 D N -0.171 120.067 120.400 -0.269 0.000 2.123 96 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 96 D C 1.872 178.046 176.300 -0.210 0.000 0.976 96 D CA 0.595 54.362 54.000 -0.389 0.000 0.831 96 D CB -0.311 39.928 40.800 -0.934 0.000 0.974 96 D HN 0.220 nan 8.370 nan 0.000 0.469 97 Y N 1.636 121.756 120.300 -0.299 0.000 2.352 97 Y HA -0.137 4.412 4.550 -0.001 0.000 0.292 97 Y C 1.802 177.587 175.900 -0.191 0.000 1.136 97 Y CA 1.006 59.074 58.100 -0.052 0.000 1.227 97 Y CB -0.296 38.185 38.460 0.035 0.000 0.991 97 Y HN -0.097 nan 8.280 nan 0.000 0.545 98 D N -0.938 119.390 120.400 -0.119 0.000 2.178 98 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 98 D C 2.071 178.279 176.300 -0.153 0.000 0.980 98 D CA 1.364 55.286 54.000 -0.130 0.000 0.842 98 D CB -0.017 40.851 40.800 0.113 0.000 0.948 98 D HN 0.179 nan 8.370 nan 0.000 0.472 99 V N -0.246 119.609 119.914 -0.099 0.000 2.407 99 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 99 V C 2.476 178.514 176.094 -0.093 0.000 1.055 99 V CA 1.200 63.460 62.300 -0.067 0.000 1.049 99 V CB -0.350 31.457 31.823 -0.027 0.000 0.662 99 V HN 0.176 nan 8.190 nan 0.000 0.455 100 V N -0.290 119.542 119.914 -0.136 0.000 2.283 100 V HA -0.203 3.917 4.120 -0.001 0.000 0.243 100 V C 2.300 178.232 176.094 -0.271 0.000 1.039 100 V CA 1.843 64.047 62.300 -0.160 0.000 1.016 100 V CB -0.499 31.255 31.823 -0.115 0.000 0.650 100 V HN 0.419 nan 8.190 nan 0.000 0.449 101 L N -0.117 120.812 121.223 -0.491 0.000 2.131 101 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 101 L C 2.606 179.337 176.870 -0.232 0.000 1.092 101 L CA 1.540 56.113 54.840 -0.445 0.000 0.759 101 L CB -0.659 40.990 42.059 -0.684 0.000 0.903 101 L HN 0.323 nan 8.230 nan 0.000 0.435 102 S N -0.197 115.396 115.700 -0.178 0.000 2.368 102 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 102 S C 1.959 176.517 174.600 -0.071 0.000 1.029 102 S CA 1.396 59.539 58.200 -0.094 0.000 0.988 102 S CB -0.099 63.062 63.200 -0.065 0.000 0.838 102 S HN 0.245 nan 8.310 nan 0.000 0.462 103 K N 2.003 122.360 120.400 -0.072 0.000 2.148 103 K HA 0.148 4.467 4.320 -0.001 0.000 0.204 103 K C 1.887 178.461 176.600 -0.043 0.000 1.050 103 K CA 1.138 57.399 56.287 -0.042 0.000 0.942 103 K CB -0.501 31.983 32.500 -0.027 0.000 0.724 103 K HN 0.237 nan 8.250 nan 0.000 0.446 104 A N -0.042 122.737 122.820 -0.068 0.000 1.930 104 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 104 A C 2.234 179.791 177.584 -0.045 0.000 1.175 104 A CA 1.512 53.515 52.037 -0.056 0.000 0.627 104 A CB -0.586 18.364 19.000 -0.084 0.000 0.815 104 A HN 0.123 nan 8.150 nan 0.000 0.443 105 V N -0.217 119.665 119.914 -0.054 0.000 2.358 105 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 105 V C 3.038 179.118 176.094 -0.023 0.000 1.047 105 V CA 1.855 64.133 62.300 -0.036 0.000 1.035 105 V CB -1.003 30.797 31.823 -0.037 0.000 0.658 105 V HN 0.603 nan 8.190 nan 0.000 0.452 106 A N -0.457 122.349 122.820 -0.023 0.000 1.930 106 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 106 A C 1.898 179.477 177.584 -0.009 0.000 1.175 106 A CA 1.874 53.903 52.037 -0.014 0.000 0.627 106 A CB -0.487 18.505 19.000 -0.013 0.000 0.815 106 A HN 0.525 nan 8.150 nan 0.000 0.443 107 D N -1.222 119.172 120.400 -0.009 0.000 2.363 107 D HA 0.079 4.718 4.640 -0.001 0.000 0.220 107 D C 0.043 176.342 176.300 -0.002 0.000 0.994 107 D CA 0.561 54.559 54.000 -0.003 0.000 0.890 107 D CB 0.131 40.931 40.800 0.000 0.000 0.906 107 D HN 0.248 nan 8.370 nan 0.000 0.530 108 K N -1.152 119.245 120.400 -0.005 0.000 3.338 108 K HA -0.175 4.144 4.320 -0.001 0.000 0.292 108 K C 1.046 177.645 176.600 -0.001 0.000 1.268 108 K CA 0.272 56.557 56.287 -0.003 0.000 0.853 108 K CB -1.590 30.911 32.500 0.000 0.000 1.342 108 K HN 0.138 nan 8.250 nan 0.000 0.501 109 R N -0.037 120.461 120.500 -0.004 0.000 2.080 109 R HA 0.214 4.553 4.340 -0.001 0.000 0.222 109 R C 1.224 177.522 176.300 -0.003 0.000 1.107 109 R CA 1.512 57.611 56.100 -0.001 0.000 0.980 109 R CB 0.085 30.383 30.300 -0.003 0.000 0.879 109 R HN 0.516 nan 8.270 nan 0.000 0.439 110 I N -3.160 117.403 120.570 -0.012 0.000 3.074 110 I HA 0.472 4.641 4.170 -0.001 0.000 0.310 110 I C -0.843 175.266 176.117 -0.013 0.000 1.153 110 I CA -0.947 60.346 61.300 -0.012 0.000 0.993 110 I CB 2.580 40.566 38.000 -0.023 0.000 1.237 110 I HN -0.251 nan 8.210 nan 0.000 0.443 111 T N 0.842 115.391 114.554 -0.007 0.000 2.938 111 T HA 0.290 4.639 4.350 -0.001 0.000 0.285 111 T C 0.793 175.490 174.700 -0.004 0.000 1.028 111 T CA -0.508 61.589 62.100 -0.005 0.000 1.005 111 T CB 1.669 70.537 68.868 0.000 0.000 1.157 111 T HN 0.614 nan 8.240 nan 0.000 0.550 112 E N 0.977 121.177 120.200 -0.001 0.000 2.219 112 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 112 E C 1.861 178.469 176.600 0.014 0.000 0.998 112 E CA 1.191 57.595 56.400 0.006 0.000 0.818 112 E CB 0.055 29.759 29.700 0.007 0.000 0.741 112 E HN 0.539 nan 8.360 nan 0.000 0.477 113 E N 0.961 121.168 120.200 0.011 0.000 2.007 113 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 113 E C 2.016 178.628 176.600 0.020 0.000 0.999 113 E CA 1.137 57.546 56.400 0.015 0.000 0.811 113 E CB -0.457 29.251 29.700 0.012 0.000 0.762 113 E HN 0.345 nan 8.360 nan 0.000 0.450 114 Q N 0.745 120.554 119.800 0.016 0.000 2.488 114 Q HA -0.036 4.304 4.340 -0.001 0.000 0.211 114 Q C 1.879 177.890 176.000 0.019 0.000 0.967 114 Q CA 0.615 56.430 55.803 0.019 0.000 0.926 114 Q CB 0.012 28.759 28.738 0.015 0.000 0.992 114 Q HN 0.024 nan 8.270 nan 0.000 0.506 115 K N 1.268 121.678 120.400 0.015 0.000 1.973 115 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 115 K C 1.568 178.213 176.600 0.075 0.000 1.045 115 K CA 1.450 57.744 56.287 0.011 0.000 0.937 115 K CB 0.074 32.578 32.500 0.007 0.000 0.721 115 K HN 0.047 nan 8.250 nan 0.000 0.438 116 E N 0.486 120.747 120.200 0.102 0.000 2.171 116 E HA -0.127 4.222 4.350 -0.001 0.000 0.197 116 E C 1.709 178.397 176.600 0.146 0.000 0.997 116 E CA 1.433 57.924 56.400 0.151 0.000 0.810 116 E CB -0.316 29.431 29.700 0.080 0.000 0.738 116 E HN 0.427 nan 8.360 nan 0.000 0.467 117 A N 0.318 123.192 122.820 0.091 0.000 1.968 117 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 117 A C 2.279 179.916 177.584 0.089 0.000 1.169 117 A CA 1.517 53.601 52.037 0.078 0.000 0.638 117 A CB -0.479 18.552 19.000 0.052 0.000 0.812 117 A HN 0.264 nan 8.150 nan 0.000 0.446 118 A N -1.714 121.151 122.820 0.076 0.000 2.066 118 A HA 0.064 4.384 4.320 -0.001 0.000 0.218 118 A C 1.848 179.496 177.584 0.107 0.000 1.157 118 A CA 0.874 52.944 52.037 0.054 0.000 0.670 118 A CB -0.701 18.286 19.000 -0.021 0.000 0.804 118 A HN 0.509 nan 8.150 nan 0.000 0.453 119 F N 0.284 120.287 119.950 0.087 0.000 2.408 119 F HA -0.103 4.424 4.527 -0.001 0.000 0.300 119 F C 2.473 178.374 175.800 0.168 0.000 1.090 119 F CA 0.636 58.735 58.000 0.164 0.000 1.427 119 F CB 0.114 39.150 39.000 0.060 0.000 1.070 119 F HN 0.315 nan 8.300 nan 0.000 0.549 120 A N -0.894 122.067 122.820 0.235 0.000 2.019 120 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 120 A C 2.269 179.754 177.584 -0.166 0.000 1.164 120 A CA 1.800 53.873 52.037 0.061 0.000 0.644 120 A CB -0.892 18.116 19.000 0.013 0.000 0.805 120 A HN 0.309 nan 8.150 nan 0.000 0.449 121 S N -0.947 114.669 115.700 -0.141 0.000 2.440 121 S HA -0.163 4.306 4.470 -0.001 0.000 0.238 121 S C 1.447 175.686 174.600 -0.601 0.000 1.010 121 S CA 1.244 59.171 58.200 -0.455 0.000 0.972 121 S CB -0.519 62.689 63.200 0.014 0.000 0.774 121 S HN 0.627 nan 8.310 nan 0.000 0.501 122 F N 2.585 122.306 119.950 -0.382 0.000 2.333 122 F HA -0.050 4.476 4.527 -0.001 0.000 0.300 122 F C 2.051 177.668 175.800 -0.305 0.000 1.083 122 F CA 1.027 58.800 58.000 -0.378 0.000 1.395 122 F CB -0.216 38.769 39.000 -0.026 0.000 1.056 122 F HN 0.072 nan 8.300 nan 0.000 0.529 123 K N -0.010 120.144 120.400 -0.411 0.000 2.211 123 K HA -0.197 4.122 4.320 -0.001 0.000 0.204 123 K C 1.965 178.422 176.600 -0.239 0.000 1.047 123 K CA 1.519 57.621 56.287 -0.308 0.000 0.935 123 K CB -0.522 31.861 32.500 -0.195 0.000 0.728 123 K HN 0.399 nan 8.250 nan 0.000 0.452 124 F N -0.266 119.482 119.950 -0.335 0.000 2.451 124 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 124 F C 1.899 177.315 175.800 -0.640 0.000 1.101 124 F CA -0.219 57.566 58.000 -0.358 0.000 1.436 124 F CB 0.173 39.038 39.000 -0.226 0.000 1.074 124 F HN -0.117 nan 8.300 nan 0.000 0.553 125 V N -0.045 119.418 119.914 -0.751 0.000 2.492 125 V HA -0.148 3.972 4.120 -0.001 0.000 0.241 125 V C 1.908 177.566 176.094 -0.727 0.000 1.041 125 V CA 1.288 62.897 62.300 -1.152 0.000 1.057 125 V CB -0.417 30.551 31.823 -1.424 0.000 0.711 125 V HN 0.185 nan 8.190 nan 0.000 0.468 126 E N 0.463 120.282 120.200 -0.634 0.000 2.130 126 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 126 E C 2.065 178.525 176.600 -0.233 0.000 0.998 126 E CA 1.282 57.513 56.400 -0.282 0.000 0.806 126 E CB -0.231 29.363 29.700 -0.177 0.000 0.738 126 E HN 0.295 nan 8.360 nan 0.000 0.459 127 L N 1.045 122.116 121.223 -0.253 0.000 2.131 127 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 127 L C 0.638 177.372 176.870 -0.226 0.000 1.092 127 L CA 1.285 56.011 54.840 -0.190 0.000 0.759 127 L CB -0.551 41.424 42.059 -0.140 0.000 0.903 127 L HN 0.060 nan 8.230 nan 0.000 0.435 128 N N -1.136 117.354 118.700 -0.350 0.000 2.425 128 N HA 0.341 5.081 4.740 -0.001 0.000 0.268 128 N C -0.668 174.649 175.510 -0.322 0.000 0.991 128 N CA -0.018 52.843 53.050 -0.316 0.000 0.931 128 N CB 2.203 40.400 38.487 -0.485 0.000 1.130 128 N HN 0.121 nan 8.380 nan 0.000 0.493 129 C N 1.599 120.747 119.300 -0.252 0.000 3.253 129 C HA 0.373 4.833 4.460 -0.001 0.000 0.362 129 C C -1.429 173.460 174.990 -0.168 0.000 1.487 129 C CA -0.470 58.338 59.018 -0.349 0.000 1.179 129 C CB 1.249 28.719 27.740 -0.450 0.000 1.660 129 C HN 0.721 nan 8.230 nan 0.000 0.438 130 D N 0.023 120.333 120.400 -0.150 0.000 2.340 130 D HA 0.390 5.030 4.640 -0.001 0.000 0.243 130 D C 0.810 177.072 176.300 -0.064 0.000 0.988 130 D CA -0.223 53.736 54.000 -0.069 0.000 0.959 130 D CB 1.268 42.051 40.800 -0.028 0.000 1.226 130 D HN 0.649 nan 8.370 nan 0.000 0.509 131 E N 1.012 121.189 120.200 -0.038 0.000 2.153 131 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 131 E C 0.585 177.171 176.600 -0.024 0.000 0.988 131 E CA 1.443 57.825 56.400 -0.030 0.000 0.811 131 E CB -0.161 29.528 29.700 -0.019 0.000 0.746 131 E HN 0.290 nan 8.360 nan 0.000 0.466 132 N N 0.298 118.988 118.700 -0.016 0.000 2.376 132 N HA 0.101 4.841 4.740 -0.001 0.000 0.177 132 N C 1.028 176.533 175.510 -0.008 0.000 1.024 132 N CA 1.710 54.757 53.050 -0.005 0.000 0.893 132 N CB 0.754 39.246 38.487 0.008 0.000 0.980 132 N HN 0.468 nan 8.380 nan 0.000 0.439 133 G N -0.323 108.460 108.800 -0.028 0.000 2.234 133 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.153 133 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.153 133 G C -0.699 174.182 174.900 -0.032 0.000 1.013 133 G CA -0.567 44.510 45.100 -0.040 0.000 0.712 133 G HN 0.232 nan 8.290 nan 0.000 0.491 134 E N 0.418 120.610 120.200 -0.014 0.000 2.249 134 E HA 0.571 4.921 4.350 -0.001 0.000 0.280 134 E C 0.673 177.286 176.600 0.021 0.000 1.016 134 E CA -0.634 55.806 56.400 0.066 0.000 0.830 134 E CB 0.622 30.373 29.700 0.085 0.000 1.081 134 E HN 0.456 nan 8.360 nan 0.000 0.395 135 H N 2.823 121.969 119.070 0.127 0.000 2.529 135 H HA 0.005 4.561 4.556 -0.001 0.000 0.277 135 H C 1.147 176.625 175.328 0.249 0.000 1.004 135 H CA 0.154 56.319 56.048 0.195 0.000 1.167 135 H CB 0.412 30.344 29.762 0.284 0.000 1.445 135 H HN 0.505 nan 8.280 nan 0.000 0.554 136 K N 0.925 121.488 120.400 0.271 0.000 2.286 136 K HA -0.070 4.250 4.320 -0.001 0.000 0.203 136 K C 1.972 178.678 176.600 0.177 0.000 1.045 136 K CA 1.202 57.615 56.287 0.211 0.000 0.935 136 K CB -0.052 32.554 32.500 0.177 0.000 0.737 136 K HN 0.081 nan 8.250 nan 0.000 0.460 137 A N 0.430 123.349 122.820 0.165 0.000 2.067 137 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 137 A C 1.723 179.408 177.584 0.167 0.000 1.156 137 A CA 0.756 52.863 52.037 0.117 0.000 0.683 137 A CB -0.668 18.379 19.000 0.079 0.000 0.808 137 A HN 0.743 nan 8.150 nan 0.000 0.455 138 W N 0.710 122.022 121.300 0.020 0.000 2.762 138 W HA -0.012 4.648 4.660 -0.001 0.000 0.265 138 W C 2.150 178.679 176.519 0.017 0.000 1.263 138 W CA 1.587 58.936 57.345 0.007 0.000 1.411 138 W CB 0.001 29.463 29.460 0.004 0.000 1.065 138 W HN 0.274 nan 8.180 nan 0.000 0.609 139 T N -1.734 112.799 114.554 -0.035 0.000 2.978 139 T HA -0.066 4.284 4.350 -0.001 0.000 0.262 139 T C 1.837 176.510 174.700 -0.044 0.000 1.063 139 T CA 1.287 63.255 62.100 -0.220 0.000 1.140 139 T CB -0.419 68.433 68.868 -0.028 0.000 0.886 139 T HN 0.169 nan 8.240 nan 0.000 0.470 140 K N 1.824 122.266 120.400 0.071 0.000 2.063 140 K HA -0.044 4.276 4.320 -0.001 0.000 0.208 140 K C -0.698 175.993 176.600 0.151 0.000 1.048 140 K CA 1.323 57.711 56.287 0.168 0.000 0.928 140 K CB -0.875 31.709 32.500 0.140 0.000 0.713 140 K HN 0.302 nan 8.250 nan 0.000 0.442 141 P HA -0.140 nan 4.420 nan 0.000 0.218 141 P C 0.895 178.246 177.300 0.085 0.000 1.149 141 P CA 1.063 64.160 63.100 -0.006 0.000 0.817 141 P CB 0.061 31.718 31.700 -0.072 0.000 0.785 142 Q N -0.567 119.240 119.800 0.011 0.000 2.124 142 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 142 Q C 2.194 178.451 176.000 0.428 0.000 0.977 142 Q CA 1.808 57.680 55.803 0.115 0.000 0.850 142 Q CB -1.347 27.308 28.738 -0.138 0.000 0.901 142 Q HN 0.214 nan 8.270 nan 0.000 0.429 143 A N -0.049 123.028 122.820 0.427 0.000 1.930 143 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 143 A C 1.782 179.538 177.584 0.286 0.000 1.175 143 A CA 0.981 53.297 52.037 0.465 0.000 0.627 143 A CB -0.679 18.582 19.000 0.435 0.000 0.815 143 A HN 0.287 nan 8.150 nan 0.000 0.443 144 Y N -0.548 119.807 120.300 0.092 0.000 2.352 144 Y HA -0.052 4.498 4.550 -0.001 0.000 0.292 144 Y C 2.110 177.997 175.900 -0.022 0.000 1.136 144 Y CA 1.005 59.095 58.100 -0.016 0.000 1.227 144 Y CB -0.322 38.128 38.460 -0.017 0.000 0.991 144 Y HN 0.337 nan 8.280 nan 0.000 0.545 145 L N -0.754 120.575 121.223 0.177 0.000 2.027 145 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 145 L C 2.473 179.373 176.870 0.051 0.000 1.074 145 L CA 1.481 56.389 54.840 0.114 0.000 0.745 145 L CB -0.490 41.663 42.059 0.156 0.000 0.898 145 L HN 0.188 nan 8.230 nan 0.000 0.433 146 A N -0.242 122.610 122.820 0.054 0.000 1.933 146 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 146 A C 2.146 179.701 177.584 -0.049 0.000 1.175 146 A CA 1.893 53.894 52.037 -0.060 0.000 0.628 146 A CB -0.859 18.050 19.000 -0.152 0.000 0.814 146 A HN 0.482 nan 8.150 nan 0.000 0.444 147 L N 0.149 121.250 121.223 -0.203 0.000 2.046 147 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 147 L C 2.341 179.042 176.870 -0.282 0.000 1.077 147 L CA 2.341 56.842 54.840 -0.564 0.000 0.747 147 L CB -1.114 40.378 42.059 -0.945 0.000 0.896 147 L HN 0.280 nan 8.230 nan 0.000 0.432 148 G N -0.760 107.948 108.800 -0.154 0.000 2.422 148 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.218 148 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.218 148 G C 1.505 176.385 174.900 -0.034 0.000 1.146 148 G CA 0.850 45.907 45.100 -0.071 0.000 0.769 148 G HN 0.508 nan 8.290 nan 0.000 0.547 149 N N 1.290 119.962 118.700 -0.046 0.000 2.142 149 N HA -0.005 4.734 4.740 -0.001 0.000 0.186 149 N C 2.411 177.894 175.510 -0.045 0.000 1.023 149 N CA 1.657 54.681 53.050 -0.043 0.000 0.852 149 N CB -0.479 37.966 38.487 -0.069 0.000 0.998 149 N HN 0.220 nan 8.380 nan 0.000 0.424 150 A N 0.676 123.449 122.820 -0.078 0.000 1.902 150 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 150 A C 2.389 179.939 177.584 -0.056 0.000 1.181 150 A CA 1.104 53.098 52.037 -0.072 0.000 0.623 150 A CB -0.832 18.156 19.000 -0.020 0.000 0.818 150 A HN 0.376 nan 8.150 nan 0.000 0.443 151 L N -1.874 119.307 121.223 -0.070 0.000 2.083 151 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 151 L C 2.588 179.448 176.870 -0.018 0.000 1.083 151 L CA 1.821 56.620 54.840 -0.068 0.000 0.752 151 L CB -0.639 41.362 42.059 -0.096 0.000 0.899 151 L HN 0.641 nan 8.230 nan 0.000 0.433 152 H N -0.602 118.427 119.070 -0.068 0.000 2.357 152 H HA -0.142 4.413 4.556 -0.001 0.000 0.301 152 H C 2.242 177.546 175.328 -0.040 0.000 1.082 152 H CA 1.763 57.785 56.048 -0.044 0.000 1.342 152 H CB 0.324 30.066 29.762 -0.034 0.000 1.389 152 H HN 0.135 nan 8.280 nan 0.000 0.511 153 T N 0.713 115.343 114.554 0.126 0.000 2.720 153 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 153 T C 2.066 176.777 174.700 0.017 0.000 1.037 153 T CA 1.391 63.520 62.100 0.049 0.000 1.144 153 T CB -0.234 68.618 68.868 -0.025 0.000 0.864 153 T HN 0.255 nan 8.240 nan 0.000 0.444 154 L N 0.597 121.809 121.223 -0.017 0.000 2.141 154 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 154 L C 2.964 179.816 176.870 -0.030 0.000 1.094 154 L CA 0.956 55.770 54.840 -0.043 0.000 0.763 154 L CB -0.580 41.433 42.059 -0.076 0.000 0.908 154 L HN 0.237 nan 8.230 nan 0.000 0.437 155 A N 0.200 123.002 122.820 -0.029 0.000 1.930 155 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 155 A C 2.369 179.960 177.584 0.013 0.000 1.175 155 A CA 1.223 53.239 52.037 -0.035 0.000 0.627 155 A CB -0.367 18.570 19.000 -0.104 0.000 0.815 155 A HN 0.330 nan 8.150 nan 0.000 0.443 156 R N -0.712 119.815 120.500 0.046 0.000 2.148 156 R HA 0.092 4.431 4.340 -0.001 0.000 0.223 156 R C 1.490 177.821 176.300 0.052 0.000 1.088 156 R CA 1.051 57.193 56.100 0.069 0.000 0.985 156 R CB -0.313 30.046 30.300 0.099 0.000 0.880 156 R HN 0.465 nan 8.270 nan 0.000 0.451 157 L N 0.483 121.727 121.223 0.034 0.000 2.558 157 L HA 0.079 4.419 4.340 -0.001 0.000 0.225 157 L C -0.010 176.892 176.870 0.054 0.000 1.128 157 L CA 0.017 54.876 54.840 0.033 0.000 0.868 157 L CB -0.099 41.964 42.059 0.007 0.000 1.006 157 L HN 0.259 nan 8.230 nan 0.000 0.454 158 N N 1.090 119.821 118.700 0.052 0.000 2.758 158 N HA -0.162 4.578 4.740 -0.001 0.000 0.248 158 N C -0.450 175.109 175.510 0.081 0.000 1.076 158 N CA 0.705 53.805 53.050 0.082 0.000 0.696 158 N CB -1.129 37.428 38.487 0.117 0.000 0.979 158 N HN 0.296 nan 8.380 nan 0.000 0.550 159 I N 0.445 121.000 120.570 -0.026 0.000 2.404 159 I HA 0.229 4.399 4.170 -0.001 0.000 0.293 159 I C 0.486 176.497 176.117 -0.176 0.000 0.992 159 I CA -0.701 60.482 61.300 -0.194 0.000 1.149 159 I CB 1.548 39.422 38.000 -0.210 0.000 1.315 159 I HN -0.119 nan 8.210 nan 0.000 0.446 160 D N 4.262 124.529 120.400 -0.222 0.000 2.344 160 D HA 0.431 5.070 4.640 -0.001 0.000 0.244 160 D C -0.235 175.999 176.300 -0.109 0.000 1.134 160 D CA 0.276 54.177 54.000 -0.166 0.000 0.930 160 D CB 1.670 42.395 40.800 -0.125 0.000 1.175 160 D HN 0.624 nan 8.370 nan 0.000 0.437 161 S N -0.739 114.866 115.700 -0.158 0.000 2.588 161 S HA 0.617 5.086 4.470 -0.001 0.000 0.269 161 S C -1.066 173.470 174.600 -0.106 0.000 1.157 161 S CA -0.833 57.332 58.200 -0.058 0.000 0.824 161 S CB 1.967 65.104 63.200 -0.105 0.000 1.126 161 S HN 0.250 nan 8.310 nan 0.000 0.464 162 T N 2.026 116.553 114.554 -0.044 0.000 3.050 162 T HA 0.506 4.856 4.350 -0.001 0.000 0.310 162 T C -0.719 173.944 174.700 -0.062 0.000 0.978 162 T CA -0.467 61.583 62.100 -0.083 0.000 1.013 162 T CB 1.402 70.216 68.868 -0.091 0.000 1.000 162 T HN 0.727 nan 8.240 nan 0.000 0.447 163 T N 4.817 119.324 114.554 -0.078 0.000 2.907 163 T HA 0.485 4.835 4.350 -0.001 0.000 0.298 163 T C 0.099 174.783 174.700 -0.027 0.000 1.017 163 T CA -0.257 61.793 62.100 -0.084 0.000 1.118 163 T CB 0.236 69.031 68.868 -0.121 0.000 0.948 163 T HN 0.455 nan 8.240 nan 0.000 0.531 164 M N 2.560 122.152 119.600 -0.014 0.000 2.124 164 M HA 0.288 4.768 4.480 -0.001 0.000 0.280 164 M C 0.639 176.960 176.300 0.034 0.000 0.954 164 M CA -0.330 54.988 55.300 0.029 0.000 0.958 164 M CB 2.334 34.974 32.600 0.067 0.000 1.611 164 M HN 0.653 nan 8.290 nan 0.000 0.449 165 E N 1.695 121.920 120.200 0.043 0.000 2.460 165 E HA 0.132 4.482 4.350 -0.001 0.000 0.200 165 E C 1.057 177.654 176.600 -0.005 0.000 1.011 165 E CA -0.185 56.252 56.400 0.061 0.000 0.912 165 E CB 0.688 30.442 29.700 0.090 0.000 0.953 165 E HN 0.898 nan 8.360 nan 0.000 0.494 166 G N 2.660 111.421 108.800 -0.066 0.000 3.213 166 G HA2 0.332 4.291 3.960 -0.001 0.000 0.263 166 G HA3 0.332 4.291 3.960 -0.001 0.000 0.263 166 G C 0.109 175.001 174.900 -0.013 0.000 0.829 166 G CA -0.086 44.815 45.100 -0.330 0.000 1.983 166 G HN 0.169 nan 8.290 nan 0.000 0.616 167 I N -3.052 117.559 120.570 0.067 0.000 3.239 167 I HA 0.642 4.811 4.170 -0.001 0.000 0.314 167 I C -1.495 174.661 176.117 0.065 0.000 1.126 167 I CA -1.404 59.898 61.300 0.004 0.000 0.973 167 I CB 2.751 40.726 38.000 -0.042 0.000 1.252 167 I HN -0.126 nan 8.210 nan 0.000 0.463 168 D N 2.650 122.989 120.400 -0.102 0.000 2.477 168 D HA 0.396 5.035 4.640 -0.001 0.000 0.239 168 D C -2.029 174.258 176.300 -0.021 0.000 1.102 168 D CA -2.081 51.901 54.000 -0.030 0.000 0.901 168 D CB 1.718 42.458 40.800 -0.099 0.000 1.026 168 D HN 0.270 nan 8.370 nan 0.000 0.515 169 P HA -0.164 nan 4.420 nan 0.000 0.216 169 P C 1.311 178.619 177.300 0.014 0.000 1.153 169 P CA 1.159 64.263 63.100 0.007 0.000 0.858 169 P CB 0.325 32.044 31.700 0.032 0.000 0.789 170 E N -0.362 119.856 120.200 0.031 0.000 2.106 170 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 170 E C 1.970 178.580 176.600 0.016 0.000 0.984 170 E CA 1.030 57.447 56.400 0.028 0.000 0.806 170 E CB -1.405 28.315 29.700 0.034 0.000 0.750 170 E HN 0.204 nan 8.360 nan 0.000 0.458 171 L N 0.751 121.974 121.223 -0.001 0.000 2.217 171 L HA 0.043 4.383 4.340 -0.001 0.000 0.211 171 L C 2.380 179.248 176.870 -0.004 0.000 1.107 171 L CA 0.982 55.811 54.840 -0.018 0.000 0.783 171 L CB -0.369 41.663 42.059 -0.046 0.000 0.919 171 L HN 0.059 nan 8.230 nan 0.000 0.442 172 L N -1.113 120.126 121.223 0.026 0.000 2.093 172 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 172 L C 2.525 179.494 176.870 0.165 0.000 1.085 172 L CA 1.346 56.267 54.840 0.134 0.000 0.755 172 L CB -0.515 41.612 42.059 0.113 0.000 0.904 172 L HN 0.449 nan 8.230 nan 0.000 0.435 173 S N -1.495 114.258 115.700 0.089 0.000 2.481 173 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 173 S C 1.705 176.340 174.600 0.058 0.000 0.996 173 S CA 0.881 59.133 58.200 0.087 0.000 0.942 173 S CB -0.082 63.155 63.200 0.061 0.000 0.768 173 S HN 0.464 nan 8.310 nan 0.000 0.520 174 E N 1.114 121.328 120.200 0.024 0.000 2.042 174 E HA 0.061 4.411 4.350 -0.001 0.000 0.189 174 E C 1.915 178.483 176.600 -0.053 0.000 0.974 174 E CA 0.852 57.248 56.400 -0.008 0.000 0.806 174 E CB -0.138 29.551 29.700 -0.017 0.000 0.769 174 E HN 0.583 nan 8.360 nan 0.000 0.451 175 I N 0.017 120.519 120.570 -0.113 0.000 2.252 175 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 175 I C 0.801 176.646 176.117 -0.453 0.000 1.102 175 I CA 0.999 62.111 61.300 -0.313 0.000 1.385 175 I CB 0.028 37.765 38.000 -0.439 0.000 1.064 175 I HN 0.050 nan 8.210 nan 0.000 0.414 176 F N 0.756 120.702 119.950 -0.007 0.000 2.975 176 F HA 0.398 4.925 4.527 -0.001 0.000 0.311 176 F C 1.686 177.486 175.800 0.000 0.000 1.239 176 F CA -0.300 57.697 58.000 -0.006 0.000 1.282 176 F CB -0.197 38.795 39.000 -0.014 0.000 1.071 176 F HN -0.089 nan 8.300 nan 0.000 0.516 177 A N 0.300 123.167 122.820 0.077 0.000 1.896 177 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 177 A C 2.150 179.781 177.584 0.078 0.000 1.206 177 A CA 2.507 54.582 52.037 0.064 0.000 0.647 177 A CB -0.444 18.569 19.000 0.022 0.000 0.828 177 A HN 0.454 nan 8.150 nan 0.000 0.455 178 D N -0.987 119.458 120.400 0.074 0.000 2.162 178 D HA -0.070 4.570 4.640 -0.001 0.000 0.203 178 D C 1.860 178.206 176.300 0.076 0.000 0.967 178 D CA 1.447 55.488 54.000 0.068 0.000 0.840 178 D CB -0.240 40.591 40.800 0.053 0.000 0.972 178 D HN 0.601 nan 8.370 nan 0.000 0.482 179 E N 0.834 121.090 120.200 0.092 0.000 2.107 179 E HA -0.006 4.343 4.350 -0.001 0.000 0.191 179 E C 1.694 178.302 176.600 0.013 0.000 0.982 179 E CA 0.481 56.909 56.400 0.047 0.000 0.809 179 E CB -0.047 29.694 29.700 0.068 0.000 0.756 179 E HN 0.217 nan 8.360 nan 0.000 0.459 180 L N 0.848 122.120 121.223 0.082 0.000 2.653 180 L HA 0.152 4.492 4.340 -0.001 0.000 0.232 180 L C 0.541 177.531 176.870 0.201 0.000 1.169 180 L CA -0.252 54.654 54.840 0.110 0.000 0.951 180 L CB -0.044 42.082 42.059 0.112 0.000 1.181 180 L HN -0.049 nan 8.230 nan 0.000 0.460 181 K N 1.175 121.685 120.400 0.184 0.000 2.402 181 K HA 0.226 4.545 4.320 -0.001 0.000 0.285 181 K C 1.076 177.826 176.600 0.250 0.000 1.054 181 K CA 0.843 57.234 56.287 0.174 0.000 1.001 181 K CB 0.235 32.807 32.500 0.120 0.000 0.946 181 K HN 0.256 nan 8.250 nan 0.000 0.473 182 G N 2.965 111.849 108.800 0.141 0.000 2.157 182 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 182 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 182 G C -0.783 173.979 174.900 -0.229 0.000 0.979 182 G CA 0.182 45.275 45.100 -0.011 0.000 0.650 182 G HN 0.587 nan 8.290 nan 0.000 0.529 183 Y N 0.029 120.355 120.300 0.045 0.000 2.669 183 Y HA 0.647 5.197 4.550 -0.001 0.000 0.335 183 Y C 0.249 176.163 175.900 0.023 0.000 1.116 183 Y CA -0.649 57.475 58.100 0.041 0.000 1.081 183 Y CB 1.431 39.903 38.460 0.020 0.000 1.297 183 Y HN 0.383 nan 8.280 nan 0.000 0.484 184 E N -0.363 119.941 120.200 0.173 0.000 2.416 184 E HA 0.660 5.010 4.350 -0.001 0.000 0.273 184 E C -1.820 174.754 176.600 -0.044 0.000 0.935 184 E CA -1.071 55.338 56.400 0.015 0.000 0.784 184 E CB 2.426 32.101 29.700 -0.042 0.000 1.301 184 E HN 0.549 nan 8.360 nan 0.000 0.454 185 C N 2.185 121.370 119.300 -0.193 0.000 2.383 185 C HA 0.425 4.885 4.460 -0.001 0.000 0.330 185 C C -0.079 174.768 174.990 -0.238 0.000 1.168 185 C CA -0.324 58.618 59.018 -0.128 0.000 1.374 185 C CB -0.075 27.637 27.740 -0.047 0.000 2.014 185 C HN 0.866 nan 8.230 nan 0.000 0.439 186 H N 2.944 122.108 119.070 0.157 0.000 2.705 186 H HA 0.328 4.883 4.556 -0.001 0.000 0.269 186 H C 0.241 175.652 175.328 0.139 0.000 0.998 186 H CA 0.528 56.673 56.048 0.161 0.000 1.193 186 H CB 1.086 30.978 29.762 0.217 0.000 1.485 186 H HN 0.452 nan 8.280 nan 0.000 0.521 187 V N 0.388 120.404 119.914 0.169 0.000 2.969 187 V HA 0.700 4.819 4.120 -0.001 0.000 0.304 187 V C -1.444 174.699 176.094 0.082 0.000 1.192 187 V CA -0.575 61.757 62.300 0.053 0.000 0.962 187 V CB 1.916 33.633 31.823 -0.178 0.000 1.045 187 V HN 0.300 nan 8.190 nan 0.000 0.428 188 A N 5.125 127.986 122.820 0.068 0.000 2.435 188 A HA 1.007 5.327 4.320 -0.001 0.000 0.296 188 A C -1.702 175.933 177.584 0.086 0.000 1.147 188 A CA -0.722 51.392 52.037 0.128 0.000 0.775 188 A CB 1.925 20.984 19.000 0.098 0.000 1.340 188 A HN 1.480 nan 8.150 nan 0.000 0.427 189 L N 0.685 121.984 121.223 0.126 0.000 2.446 189 L HA 0.727 5.067 4.340 -0.001 0.000 0.268 189 L C -0.034 176.844 176.870 0.014 0.000 0.975 189 L CA -0.045 54.830 54.840 0.058 0.000 0.848 189 L CB 1.269 43.403 42.059 0.126 0.000 1.225 189 L HN 1.039 nan 8.230 nan 0.000 0.410 190 A N 6.140 128.936 122.820 -0.040 0.000 2.331 190 A HA 0.778 5.098 4.320 -0.001 0.000 0.283 190 A C -0.342 177.147 177.584 -0.158 0.000 1.142 190 A CA -0.386 51.569 52.037 -0.137 0.000 0.812 190 A CB 0.260 19.122 19.000 -0.230 0.000 1.074 190 A HN 0.874 nan 8.150 nan 0.000 0.497 191 I N -0.788 119.664 120.570 -0.198 0.000 2.828 191 I HA 0.990 5.160 4.170 -0.001 0.000 0.302 191 I C 0.135 176.144 176.117 -0.180 0.000 1.101 191 I CA -0.435 60.781 61.300 -0.140 0.000 1.031 191 I CB 2.378 40.305 38.000 -0.120 0.000 1.231 191 I HN 1.011 nan 8.210 nan 0.000 0.427 192 G N 3.023 111.766 108.800 -0.095 0.000 2.452 192 G HA2 0.279 4.238 3.960 -0.001 0.000 0.224 192 G HA3 0.279 4.238 3.960 -0.001 0.000 0.224 192 G C -2.330 172.386 174.900 -0.307 0.000 1.208 192 G CA -0.723 44.324 45.100 -0.089 0.000 0.946 192 G HN 0.630 nan 8.290 nan 0.000 0.481 193 Y N 1.934 122.408 120.300 0.289 0.000 2.361 193 Y HA 0.495 5.045 4.550 -0.001 0.000 0.337 193 Y C 0.838 176.770 175.900 0.053 0.000 0.965 193 Y CA -0.953 57.221 58.100 0.123 0.000 1.091 193 Y CB 1.478 39.955 38.460 0.028 0.000 1.182 193 Y HN 0.760 nan 8.280 nan 0.000 0.450 194 H N 1.807 120.893 119.070 0.026 0.000 2.836 194 H HA 0.024 4.580 4.556 -0.001 0.000 0.368 194 H C -0.537 174.817 175.328 0.044 0.000 1.164 194 H CA -0.134 55.850 56.048 -0.107 0.000 1.425 194 H CB 0.650 30.374 29.762 -0.063 0.000 1.414 194 H HN 0.715 nan 8.280 nan 0.000 0.614 195 H N 4.007 123.093 119.070 0.026 0.000 2.848 195 H HA 0.020 4.576 4.556 -0.001 0.000 0.317 195 H C -1.453 173.909 175.328 0.056 0.000 1.046 195 H CA -1.705 54.357 56.048 0.024 0.000 1.470 195 H CB 1.297 31.102 29.762 0.073 0.000 1.483 195 H HN 0.541 nan 8.280 nan 0.000 0.548 196 P HA -0.185 nan 4.420 nan 0.000 0.216 196 P C 1.052 178.473 177.300 0.202 0.000 1.150 196 P CA 1.882 64.985 63.100 0.006 0.000 0.843 196 P CB 0.472 32.106 31.700 -0.111 0.000 0.787 197 S N -1.276 114.648 115.700 0.373 0.000 2.566 197 S HA 0.126 4.596 4.470 -0.001 0.000 0.234 197 S C 1.838 176.567 174.600 0.215 0.000 1.075 197 S CA -0.193 58.173 58.200 0.276 0.000 0.926 197 S CB -0.627 62.703 63.200 0.217 0.000 0.811 197 S HN 0.079 nan 8.310 nan 0.000 0.518 198 E N 1.407 121.701 120.200 0.157 0.000 2.478 198 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 198 E C -0.468 176.182 176.600 0.083 0.000 1.045 198 E CA 0.092 56.482 56.400 -0.017 0.000 0.868 198 E CB 0.082 29.607 29.700 -0.292 0.000 0.885 198 E HN 0.421 nan 8.360 nan 0.000 0.505 199 D N 0.457 120.942 120.400 0.142 0.000 2.402 199 D HA -0.055 4.584 4.640 -0.001 0.000 0.235 199 D C 0.668 176.972 176.300 0.007 0.000 1.226 199 D CA -0.303 53.730 54.000 0.055 0.000 0.918 199 D CB 0.215 41.075 40.800 0.100 0.000 1.043 199 D HN 0.167 nan 8.370 nan 0.000 0.506 200 Y N 2.846 123.169 120.300 0.039 0.000 2.439 200 Y HA -0.002 4.547 4.550 -0.001 0.000 0.292 200 Y C 1.496 177.386 175.900 -0.015 0.000 1.130 200 Y CA 0.546 58.651 58.100 0.010 0.000 1.254 200 Y CB -0.569 37.899 38.460 0.014 0.000 1.000 200 Y HN 0.209 nan 8.280 nan 0.000 0.554 201 N N 1.145 119.508 118.700 -0.563 0.000 2.409 201 N HA -0.031 4.709 4.740 -0.001 0.000 0.179 201 N C 1.850 177.151 175.510 -0.348 0.000 1.032 201 N CA 0.988 53.845 53.050 -0.323 0.000 0.898 201 N CB -0.351 37.964 38.487 -0.287 0.000 0.971 201 N HN 0.531 nan 8.380 nan 0.000 0.441 202 A N -0.393 122.163 122.820 -0.439 0.000 2.070 202 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 202 A C 1.834 179.088 177.584 -0.550 0.000 1.159 202 A CA 1.733 53.258 52.037 -0.854 0.000 0.656 202 A CB -0.433 18.180 19.000 -0.646 0.000 0.800 202 A HN 0.403 nan 8.150 nan 0.000 0.453 203 S N -1.599 113.933 115.700 -0.280 0.000 2.663 203 S HA 0.532 5.002 4.470 -0.001 0.000 0.243 203 S C -0.021 174.513 174.600 -0.110 0.000 1.009 203 S CA -0.548 57.551 58.200 -0.168 0.000 0.988 203 S CB -0.339 62.813 63.200 -0.080 0.000 0.896 203 S HN 0.258 nan 8.310 nan 0.000 0.502 204 L N 3.156 124.307 121.223 -0.120 0.000 2.309 204 L HA 0.558 4.897 4.340 -0.001 0.000 0.282 204 L C -2.044 174.779 176.870 -0.078 0.000 1.036 204 L CA -2.244 52.565 54.840 -0.051 0.000 0.806 204 L CB 1.203 43.270 42.059 0.013 0.000 1.220 204 L HN 0.145 nan 8.230 nan 0.000 0.429 205 P HA 0.093 nan 4.420 nan 0.000 0.271 205 P C -0.980 176.298 177.300 -0.036 0.000 1.218 205 P CA -0.503 62.567 63.100 -0.050 0.000 0.780 205 P CB 1.054 32.735 31.700 -0.031 0.000 0.901 206 K N 0.932 121.309 120.400 -0.039 0.000 2.237 206 K HA 0.310 4.630 4.320 -0.001 0.000 0.270 206 K C -0.300 176.294 176.600 -0.011 0.000 1.015 206 K CA -0.269 56.005 56.287 -0.021 0.000 0.949 206 K CB 0.326 32.811 32.500 -0.026 0.000 0.976 206 K HN 0.422 nan 8.250 nan 0.000 0.472 207 S N 2.871 118.569 115.700 -0.002 0.000 2.614 207 S HA 0.523 4.993 4.470 -0.001 0.000 0.288 207 S C -1.402 173.199 174.600 0.002 0.000 1.137 207 S CA -0.935 57.266 58.200 0.002 0.000 0.992 207 S CB 0.718 63.921 63.200 0.006 0.000 1.026 207 S HN 0.585 nan 8.310 nan 0.000 0.486 208 R N 2.509 123.011 120.500 0.003 0.000 2.836 208 R HA 0.477 4.817 4.340 -0.001 0.000 0.269 208 R C -0.745 175.559 176.300 0.007 0.000 1.010 208 R CA -0.926 55.175 56.100 0.001 0.000 0.930 208 R CB 1.113 31.411 30.300 -0.002 0.000 1.218 208 R HN 0.649 nan 8.270 nan 0.000 0.473 209 K N 0.766 121.167 120.400 0.002 0.000 2.319 209 K HA 0.292 4.611 4.320 -0.001 0.000 0.265 209 K C 0.168 176.781 176.600 0.023 0.000 1.000 209 K CA -0.031 56.261 56.287 0.007 0.000 0.943 209 K CB 0.543 33.041 32.500 -0.005 0.000 0.950 209 K HN 0.660 nan 8.250 nan 0.000 0.485 210 A N 2.296 125.139 122.820 0.039 0.000 2.531 210 A HA -0.045 4.275 4.320 -0.001 0.000 0.236 210 A C 0.892 178.546 177.584 0.117 0.000 1.062 210 A CA -0.039 52.045 52.037 0.079 0.000 0.760 210 A CB -0.241 18.801 19.000 0.070 0.000 0.995 210 A HN 0.909 nan 8.150 nan 0.000 0.501 211 F N 1.505 121.450 119.950 -0.007 0.000 2.115 211 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 211 F C 2.521 178.318 175.800 -0.006 0.000 1.092 211 F CA 2.537 60.533 58.000 -0.007 0.000 1.245 211 F CB 0.143 39.138 39.000 -0.008 0.000 0.995 211 F HN 0.793 nan 8.300 nan 0.000 0.481 212 E N -0.546 119.863 120.200 0.348 0.000 2.338 212 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 212 E C 1.153 177.804 176.600 0.085 0.000 1.007 212 E CA 1.383 57.916 56.400 0.223 0.000 0.849 212 E CB -0.629 29.163 29.700 0.153 0.000 0.774 212 E HN 0.457 nan 8.360 nan 0.000 0.506 213 D N 0.998 121.428 120.400 0.050 0.000 2.289 213 D HA -0.060 4.579 4.640 -0.001 0.000 0.207 213 D C 1.955 178.239 176.300 -0.026 0.000 0.966 213 D CA 1.359 55.366 54.000 0.011 0.000 0.868 213 D CB 0.533 41.340 40.800 0.012 0.000 0.943 213 D HN 0.318 nan 8.370 nan 0.000 0.514 214 V N -2.390 117.481 119.914 -0.071 0.000 3.612 214 V HA 0.360 4.480 4.120 -0.001 0.000 0.268 214 V C 0.653 176.643 176.094 -0.173 0.000 1.365 214 V CA -0.195 62.038 62.300 -0.113 0.000 1.044 214 V CB 0.386 32.135 31.823 -0.123 0.000 0.820 214 V HN -0.135 nan 8.190 nan 0.000 0.444 215 I N 1.181 121.600 120.570 -0.252 0.000 2.465 215 I HA 0.614 4.784 4.170 -0.001 0.000 0.291 215 I C -0.489 175.569 176.117 -0.098 0.000 1.014 215 I CA -0.162 60.961 61.300 -0.295 0.000 1.093 215 I CB 2.232 39.769 38.000 -0.772 0.000 1.267 215 I HN -0.023 nan 8.210 nan 0.000 0.431 216 T N 6.656 121.183 114.554 -0.045 0.000 2.848 216 T HA 0.607 4.956 4.350 -0.001 0.000 0.285 216 T C -0.357 174.361 174.700 0.030 0.000 0.995 216 T CA -0.363 61.747 62.100 0.016 0.000 0.970 216 T CB 1.365 70.235 68.868 0.003 0.000 0.976 216 T HN 0.253 nan 8.240 nan 0.000 0.441 217 I N 4.199 124.806 120.570 0.061 0.000 2.362 217 I HA 0.440 4.610 4.170 -0.001 0.000 0.289 217 I C -0.323 175.816 176.117 0.037 0.000 0.994 217 I CA -0.669 60.664 61.300 0.056 0.000 1.158 217 I CB 1.112 39.164 38.000 0.087 0.000 1.315 217 I HN 0.342 nan 8.210 nan 0.000 0.451 218 L N 0.000 121.238 121.223 0.025 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 218 L CA 0.000 54.850 54.840 0.018 0.000 0.813 218 L CB 0.000 42.066 42.059 0.011 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502