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 2hod_1_C DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR DATA SEQUENCE LTIGE 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.620 176.600 0.033 0.000 1.382 92 E CA 0.000 56.409 56.400 0.014 0.000 0.976 92 E CB 0.000 29.711 29.700 0.019 0.000 0.812 93 I N -0.655 119.952 120.570 0.061 0.000 3.462 93 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 93 I C 2.032 178.241 176.117 0.152 0.000 1.236 93 I CA 0.417 61.798 61.300 0.134 0.000 1.418 93 I CB -0.174 37.928 38.000 0.170 0.000 1.102 93 I HN 0.097 nan 8.210 nan 0.000 0.441 94 M N 2.437 122.028 119.600 -0.015 0.000 2.260 94 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 94 M C 1.879 177.962 176.300 -0.362 0.000 1.066 94 M CA 1.536 56.653 55.300 -0.305 0.000 1.082 94 M CB -1.027 31.454 32.600 -0.197 0.000 1.388 94 M HN 0.556 nan 8.290 nan 0.000 0.419 95 K N 0.111 120.435 120.400 -0.126 0.000 2.643 95 K HA -0.147 4.172 4.320 -0.001 0.000 0.193 95 K C 1.154 177.750 176.600 -0.007 0.000 1.027 95 K CA 0.729 56.973 56.287 -0.072 0.000 1.033 95 K CB -0.861 31.629 32.500 -0.018 0.000 0.827 95 K HN 0.453 nan 8.250 nan 0.000 0.500 96 Y N 0.319 120.623 120.300 0.007 0.000 2.544 96 Y HA 0.204 4.754 4.550 -0.001 0.000 0.286 96 Y C 1.370 177.278 175.900 0.013 0.000 1.141 96 Y CA -0.240 57.865 58.100 0.009 0.000 1.299 96 Y CB -0.174 38.291 38.460 0.008 0.000 1.030 96 Y HN -0.032 nan 8.280 nan 0.000 0.543 97 E N 1.627 121.751 120.200 -0.126 0.000 2.301 97 E HA -0.253 4.096 4.350 -0.001 0.000 0.202 97 E C 2.180 178.839 176.600 0.098 0.000 1.017 97 E CA 1.214 57.591 56.400 -0.039 0.000 0.831 97 E CB -0.454 29.166 29.700 -0.133 0.000 0.742 97 E HN 0.682 nan 8.360 nan 0.000 0.491 98 A N 0.566 123.441 122.820 0.091 0.000 2.272 98 A HA -0.123 4.197 4.320 -0.001 0.000 0.213 98 A C 2.300 179.950 177.584 0.111 0.000 1.183 98 A CA 1.321 53.408 52.037 0.083 0.000 0.719 98 A CB -0.216 18.823 19.000 0.066 0.000 0.771 98 A HN 0.133 nan 8.150 nan 0.000 0.484 99 S N -0.384 115.420 115.700 0.174 0.000 2.355 99 S HA 0.117 4.587 4.470 -0.001 0.000 0.216 99 S C 1.298 175.986 174.600 0.147 0.000 1.037 99 S CA 0.613 58.903 58.200 0.149 0.000 0.955 99 S CB -0.307 62.994 63.200 0.169 0.000 0.877 99 S HN 0.551 nan 8.310 nan 0.000 0.488 100 I N 2.571 123.263 120.570 0.204 0.000 3.493 100 I HA 0.024 4.193 4.170 -0.001 0.000 0.311 100 I C 0.225 176.495 176.117 0.255 0.000 1.210 100 I CA 0.356 61.791 61.300 0.224 0.000 1.210 100 I CB -0.172 37.961 38.000 0.221 0.000 0.993 100 I HN 0.169 nan 8.210 nan 0.000 0.539 101 L N 1.798 123.131 121.223 0.183 0.000 3.047 101 L HA 0.186 4.526 4.340 -0.001 0.000 0.242 101 L C 1.528 178.485 176.870 0.145 0.000 1.315 101 L CA 0.416 55.353 54.840 0.161 0.000 1.042 101 L CB -0.316 41.797 42.059 0.092 0.000 1.420 101 L HN 0.256 nan 8.230 nan 0.000 0.517 102 T N -4.149 110.503 114.554 0.164 0.000 3.039 102 T HA -0.054 4.296 4.350 -0.001 0.000 0.250 102 T C 1.499 176.199 174.700 0.001 0.000 1.052 102 T CA 0.462 62.572 62.100 0.018 0.000 1.125 102 T CB -0.252 68.555 68.868 -0.102 0.000 0.908 102 T HN 0.438 nan 8.240 nan 0.000 0.473 103 H N 2.929 122.014 119.070 0.025 0.000 2.539 103 H HA 0.008 4.564 4.556 -0.001 0.000 0.292 103 H C 1.430 176.773 175.328 0.024 0.000 1.069 103 H CA 1.340 57.402 56.048 0.024 0.000 1.244 103 H CB -0.560 29.214 29.762 0.019 0.000 1.365 103 H HN 0.635 nan 8.280 nan 0.000 0.575 104 D N -0.962 119.521 120.400 0.137 0.000 2.358 104 D HA -0.011 4.629 4.640 -0.001 0.000 0.241 104 D C 0.694 177.033 176.300 0.065 0.000 1.094 104 D CA 0.507 54.558 54.000 0.084 0.000 0.907 104 D CB 0.076 40.916 40.800 0.066 0.000 0.893 104 D HN 0.238 nan 8.370 nan 0.000 0.528 105 S N -1.825 113.914 115.700 0.065 0.000 2.389 105 S HA 0.017 4.487 4.470 -0.001 0.000 0.261 105 S C 1.268 175.906 174.600 0.063 0.000 0.992 105 S CA -0.240 57.997 58.200 0.061 0.000 1.497 105 S CB 0.154 63.374 63.200 0.034 0.000 1.217 105 S HN 0.155 nan 8.310 nan 0.000 0.633 106 S N 1.325 117.042 115.700 0.029 0.000 2.522 106 S HA 0.237 4.706 4.470 -0.001 0.000 0.227 106 S C 1.288 175.924 174.600 0.060 0.000 0.986 106 S CA 0.366 58.566 58.200 0.000 0.000 0.929 106 S CB 0.077 63.190 63.200 -0.145 0.000 0.769 106 S HN 0.442 nan 8.310 nan 0.000 0.529 107 I N 0.724 121.343 120.570 0.081 0.000 3.971 107 I HA 0.210 4.380 4.170 -0.001 0.000 0.303 107 I C 2.040 178.194 176.117 0.062 0.000 1.233 107 I CA 0.389 61.730 61.300 0.069 0.000 1.346 107 I CB -0.220 37.821 38.000 0.069 0.000 1.273 107 I HN 0.076 nan 8.210 nan 0.000 0.448 108 R N 1.292 121.839 120.500 0.078 0.000 2.148 108 R HA -0.298 4.041 4.340 -0.001 0.000 0.230 108 R C 2.268 178.634 176.300 0.110 0.000 1.120 108 R CA 2.745 58.895 56.100 0.083 0.000 0.902 108 R CB -1.724 28.631 30.300 0.091 0.000 0.839 108 R HN 0.319 nan 8.270 nan 0.000 0.431 109 Y N 1.055 121.364 120.300 0.015 0.000 2.006 109 Y HA -0.292 4.258 4.550 -0.000 0.000 0.266 109 Y C 2.303 178.218 175.900 0.026 0.000 1.133 109 Y CA 2.369 60.479 58.100 0.017 0.000 1.098 109 Y CB -1.122 37.343 38.460 0.010 0.000 0.969 109 Y HN 0.287 nan 8.280 nan 0.000 0.482 110 L N 0.342 121.562 121.223 -0.004 0.000 2.113 110 L HA -0.394 3.945 4.340 -0.001 0.000 0.221 110 L C 2.544 179.361 176.870 -0.089 0.000 1.084 110 L CA 2.468 57.257 54.840 -0.084 0.000 0.787 110 L CB -0.792 41.281 42.059 0.023 0.000 0.893 110 L HN 0.514 nan 8.230 nan 0.000 0.440 111 Q N 0.142 119.919 119.800 -0.039 0.000 2.096 111 Q HA -0.339 4.000 4.340 -0.001 0.000 0.208 111 Q C 2.088 178.092 176.000 0.007 0.000 0.993 111 Q CA 2.582 58.376 55.803 -0.016 0.000 0.862 111 Q CB -0.282 28.446 28.738 -0.017 0.000 0.915 111 Q HN 0.724 nan 8.270 nan 0.000 0.416 112 E N 0.784 120.941 120.200 -0.072 0.000 2.097 112 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 112 E C 1.706 178.256 176.600 -0.083 0.000 1.000 112 E CA 1.401 57.753 56.400 -0.081 0.000 0.804 112 E CB -0.563 29.043 29.700 -0.156 0.000 0.740 112 E HN 0.562 nan 8.360 nan 0.000 0.454 113 I N 0.424 120.898 120.570 -0.159 0.000 3.387 113 I HA -0.159 4.011 4.170 -0.001 0.000 0.298 113 I C 1.177 177.292 176.117 -0.003 0.000 1.311 113 I CA 0.621 61.853 61.300 -0.114 0.000 1.318 113 I CB -0.397 37.511 38.000 -0.153 0.000 1.023 113 I HN 0.210 nan 8.210 nan 0.000 0.540 114 Y N 0.733 120.981 120.300 -0.086 0.000 2.817 114 Y HA 0.071 4.620 4.550 -0.001 0.000 0.257 114 Y C 2.007 177.880 175.900 -0.046 0.000 1.055 114 Y CA 0.320 58.387 58.100 -0.054 0.000 1.319 114 Y CB -0.116 38.318 38.460 -0.044 0.000 1.481 114 Y HN 0.010 nan 8.280 nan 0.000 0.471 115 N N 0.245 119.067 118.700 0.204 0.000 2.513 115 N HA -0.177 4.563 4.740 -0.001 0.000 0.187 115 N C 1.722 177.219 175.510 -0.021 0.000 1.056 115 N CA 1.395 54.506 53.050 0.101 0.000 0.907 115 N CB -0.116 38.436 38.487 0.108 0.000 0.954 115 N HN 0.400 nan 8.380 nan 0.000 0.445 116 S N -0.323 115.346 115.700 -0.051 0.000 2.356 116 S HA 0.016 4.485 4.470 -0.001 0.000 0.219 116 S C 1.619 176.162 174.600 -0.095 0.000 1.036 116 S CA 0.665 58.827 58.200 -0.063 0.000 0.965 116 S CB -0.346 62.817 63.200 -0.062 0.000 0.864 116 S HN 0.358 nan 8.310 nan 0.000 0.471 117 N N 2.958 121.574 118.700 -0.141 0.000 2.036 117 N HA -0.089 4.651 4.740 -0.001 0.000 0.195 117 N C 1.617 177.026 175.510 -0.168 0.000 1.037 117 N CA 1.607 54.560 53.050 -0.161 0.000 0.855 117 N CB -1.018 37.341 38.487 -0.214 0.000 1.033 117 N HN 0.445 nan 8.380 nan 0.000 0.423 118 N N 0.996 119.554 118.700 -0.237 0.000 2.000 118 N HA -0.199 4.540 4.740 -0.001 0.000 0.198 118 N C 1.661 177.112 175.510 -0.098 0.000 1.057 118 N CA 0.973 53.917 53.050 -0.178 0.000 0.858 118 N CB -0.691 37.686 38.487 -0.183 0.000 1.057 118 N HN 0.398 nan 8.380 nan 0.000 0.423 119 Q N 1.463 121.218 119.800 -0.076 0.000 2.173 119 Q HA -0.229 4.111 4.340 -0.001 0.000 0.208 119 Q C 1.781 177.753 176.000 -0.047 0.000 0.989 119 Q CA 1.766 57.541 55.803 -0.046 0.000 0.872 119 Q CB -0.137 28.582 28.738 -0.032 0.000 0.909 119 Q HN 0.148 nan 8.270 nan 0.000 0.420 120 K N 0.673 121.038 120.400 -0.059 0.000 2.009 120 K HA -0.103 4.217 4.320 -0.001 0.000 0.210 120 K C 2.084 178.655 176.600 -0.047 0.000 1.049 120 K CA 1.767 58.024 56.287 -0.051 0.000 0.929 120 K CB -0.521 31.943 32.500 -0.061 0.000 0.714 120 K HN 0.370 nan 8.250 nan 0.000 0.440 121 I N 0.270 120.805 120.570 -0.058 0.000 2.567 121 I HA -0.221 3.948 4.170 -0.001 0.000 0.257 121 I C 1.867 177.962 176.117 -0.037 0.000 1.184 121 I CA 0.502 61.773 61.300 -0.049 0.000 1.451 121 I CB -0.160 37.804 38.000 -0.059 0.000 1.089 121 I HN -0.030 nan 8.210 nan 0.000 0.441 122 V N 1.281 121.174 119.914 -0.035 0.000 2.332 122 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 122 V C 2.221 178.302 176.094 -0.022 0.000 1.055 122 V CA 1.929 64.213 62.300 -0.026 0.000 1.038 122 V CB -0.740 31.069 31.823 -0.022 0.000 0.651 122 V HN 0.508 nan 8.190 nan 0.000 0.450 123 N N 0.061 118.748 118.700 -0.023 0.000 2.106 123 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 123 N C 1.553 177.052 175.510 -0.019 0.000 1.029 123 N CA 1.051 54.089 53.050 -0.019 0.000 0.848 123 N CB -0.420 38.055 38.487 -0.019 0.000 1.007 123 N HN 0.367 nan 8.380 nan 0.000 0.423 124 L N 1.398 122.607 121.223 -0.023 0.000 2.749 124 L HA 0.009 4.348 4.340 -0.001 0.000 0.245 124 L C 1.587 178.445 176.870 -0.020 0.000 1.156 124 L CA 1.075 55.902 54.840 -0.022 0.000 0.890 124 L CB -0.429 41.614 42.059 -0.026 0.000 1.036 124 L HN -0.094 nan 8.230 nan 0.000 0.441 125 K N -0.551 119.838 120.400 -0.019 0.000 2.054 125 K HA 0.033 4.353 4.320 -0.001 0.000 0.207 125 K C 1.857 178.448 176.600 -0.014 0.000 1.031 125 K CA 0.912 57.189 56.287 -0.017 0.000 0.952 125 K CB -0.074 32.416 32.500 -0.016 0.000 0.775 125 K HN 0.129 nan 8.250 nan 0.000 0.447 126 E N 0.930 121.123 120.200 -0.013 0.000 2.219 126 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 126 E C 0.948 177.541 176.600 -0.012 0.000 0.998 126 E CA 0.927 57.320 56.400 -0.011 0.000 0.818 126 E CB -0.043 29.651 29.700 -0.011 0.000 0.741 126 E HN 0.214 nan 8.360 nan 0.000 0.477 127 K N 0.715 121.107 120.400 -0.013 0.000 2.706 127 K HA 0.045 4.364 4.320 -0.001 0.000 0.217 127 K C 0.636 177.229 176.600 -0.012 0.000 1.019 127 K CA 0.042 56.322 56.287 -0.012 0.000 1.181 127 K CB 0.174 32.666 32.500 -0.014 0.000 0.940 127 K HN -0.096 nan 8.250 nan 0.000 0.491 128 V N -2.057 117.850 119.914 -0.012 0.000 3.602 128 V HA -0.007 4.113 4.120 -0.001 0.000 0.186 128 V C 1.571 177.659 176.094 -0.011 0.000 1.444 128 V CA 0.524 62.817 62.300 -0.011 0.000 1.221 128 V CB -0.299 31.517 31.823 -0.012 0.000 1.180 128 V HN 0.240 nan 8.190 nan 0.000 0.554 129 A N 0.042 122.855 122.820 -0.011 0.000 2.009 129 A HA -0.366 3.953 4.320 -0.001 0.000 0.222 129 A C 1.947 179.525 177.584 -0.009 0.000 1.175 129 A CA 2.888 54.919 52.037 -0.010 0.000 0.651 129 A CB -0.432 18.562 19.000 -0.009 0.000 0.815 129 A HN 0.711 nan 8.150 nan 0.000 0.459 130 Q N -1.576 118.219 119.800 -0.010 0.000 2.259 130 Q HA 0.176 4.516 4.340 -0.001 0.000 0.201 130 Q C 2.152 178.146 176.000 -0.009 0.000 0.938 130 Q CA 0.805 56.603 55.803 -0.009 0.000 0.872 130 Q CB -0.154 28.578 28.738 -0.009 0.000 0.971 130 Q HN 0.712 nan 8.270 nan 0.000 0.494 131 L N 1.603 122.820 121.223 -0.010 0.000 2.017 131 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 131 L C 2.256 179.120 176.870 -0.010 0.000 1.073 131 L CA 1.918 56.752 54.840 -0.010 0.000 0.745 131 L CB -0.202 41.851 42.059 -0.010 0.000 0.894 131 L HN 0.247 nan 8.230 nan 0.000 0.432 132 E N 0.031 120.225 120.200 -0.010 0.000 2.204 132 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 132 E C 1.795 178.390 176.600 -0.009 0.000 0.989 132 E CA 0.894 57.288 56.400 -0.009 0.000 0.824 132 E CB -0.477 29.217 29.700 -0.009 0.000 0.756 132 E HN 0.528 nan 8.360 nan 0.000 0.477 133 A N 0.647 123.461 122.820 -0.009 0.000 2.255 133 A HA -0.095 4.224 4.320 -0.001 0.000 0.206 133 A C 1.934 179.513 177.584 -0.010 0.000 1.193 133 A CA 0.875 52.906 52.037 -0.009 0.000 0.794 133 A CB -0.259 18.736 19.000 -0.009 0.000 0.794 133 A HN 0.358 nan 8.150 nan 0.000 0.481 134 Q N -1.845 117.949 119.800 -0.010 0.000 2.511 134 Q HA 0.019 4.359 4.340 -0.001 0.000 0.236 134 Q C 0.885 176.878 176.000 -0.011 0.000 0.893 134 Q CA 0.539 56.336 55.803 -0.011 0.000 0.947 134 Q CB 0.444 29.176 28.738 -0.011 0.000 1.110 134 Q HN 0.586 nan 8.270 nan 0.000 0.591 135 C N 2.747 122.040 119.300 -0.011 0.000 2.477 135 C HA 0.077 4.537 4.460 -0.001 0.000 0.321 135 C C 1.762 176.746 174.990 -0.011 0.000 1.369 135 C CA -0.013 58.998 59.018 -0.011 0.000 1.607 135 C CB -1.150 26.584 27.740 -0.010 0.000 1.632 135 C HN 0.446 nan 8.230 nan 0.000 0.597 136 Q N 0.674 120.467 119.800 -0.011 0.000 2.250 136 Q HA 0.087 4.427 4.340 -0.001 0.000 0.200 136 Q C 0.856 176.849 176.000 -0.011 0.000 0.941 136 Q CA 0.897 56.694 55.803 -0.010 0.000 0.872 136 Q CB 0.134 28.866 28.738 -0.010 0.000 0.965 136 Q HN 0.661 nan 8.270 nan 0.000 0.480 137 E N 1.804 121.996 120.200 -0.012 0.000 2.318 137 E HA 0.316 4.665 4.350 -0.001 0.000 0.265 137 E C -1.750 174.841 176.600 -0.015 0.000 1.069 137 E CA -1.737 54.655 56.400 -0.014 0.000 0.893 137 E CB 0.096 29.786 29.700 -0.015 0.000 1.076 137 E HN 0.094 nan 8.360 nan 0.000 0.414 138 P HA 0.293 nan 4.420 nan 0.000 0.284 138 P C -0.283 177.005 177.300 -0.019 0.000 1.292 138 P CA -0.535 62.556 63.100 -0.016 0.000 0.800 138 P CB 0.639 32.330 31.700 -0.016 0.000 1.188 139 C N 0.293 119.581 119.300 -0.020 0.000 2.702 139 C HA 0.138 4.598 4.460 -0.001 0.000 0.411 139 C C 1.004 175.978 174.990 -0.026 0.000 1.286 139 C CA 0.123 59.127 59.018 -0.023 0.000 1.979 139 C CB -1.085 26.641 27.740 -0.023 0.000 2.728 139 C HN 0.479 nan 8.230 nan 0.000 0.652 140 K N 1.921 122.304 120.400 -0.028 0.000 2.276 140 K HA 0.307 4.626 4.320 -0.001 0.000 0.283 140 K C -0.585 175.993 176.600 -0.037 0.000 1.044 140 K CA 0.211 56.478 56.287 -0.033 0.000 0.944 140 K CB 0.431 32.912 32.500 -0.033 0.000 1.012 140 K HN 0.697 nan 8.250 nan 0.000 0.472 141 D N 1.435 121.810 120.400 -0.042 0.000 2.185 141 D HA 0.210 4.849 4.640 -0.001 0.000 0.247 141 D C 0.680 176.947 176.300 -0.055 0.000 1.027 141 D CA -0.353 53.618 54.000 -0.047 0.000 0.861 141 D CB 1.384 42.156 40.800 -0.047 0.000 1.202 141 D HN 0.639 nan 8.370 nan 0.000 0.453 142 T N 0.169 114.688 114.554 -0.058 0.000 2.668 142 T HA -0.066 4.284 4.350 -0.001 0.000 0.258 142 T C 1.228 175.885 174.700 -0.072 0.000 1.051 142 T CA 0.872 62.935 62.100 -0.062 0.000 1.155 142 T CB -0.824 68.008 68.868 -0.059 0.000 0.864 142 T HN 0.370 nan 8.240 nan 0.000 0.413 143 V N 1.308 121.177 119.914 -0.076 0.000 2.584 143 V HA 0.339 4.458 4.120 -0.001 0.000 0.303 143 V C -0.744 175.292 176.094 -0.097 0.000 1.035 143 V CA -0.428 61.821 62.300 -0.085 0.000 1.172 143 V CB -0.640 31.130 31.823 -0.088 0.000 0.896 143 V HN 0.674 nan 8.190 nan 0.000 0.486 144 Q N 4.655 124.385 119.800 -0.116 0.000 2.320 144 Q HA 0.539 4.878 4.340 -0.001 0.000 0.272 144 Q C -0.708 175.179 176.000 -0.189 0.000 1.023 144 Q CA -0.749 54.961 55.803 -0.155 0.000 0.855 144 Q CB 2.785 31.414 28.738 -0.180 0.000 1.367 144 Q HN 0.978 nan 8.270 nan 0.000 0.406 145 I N -0.646 119.798 120.570 -0.210 0.000 2.347 145 I HA 0.332 4.501 4.170 -0.001 0.000 0.294 145 I C -0.403 175.575 176.117 -0.230 0.000 1.090 145 I CA -0.615 60.526 61.300 -0.265 0.000 1.314 145 I CB 0.019 37.791 38.000 -0.379 0.000 1.423 145 I HN 0.511 nan 8.210 nan 0.000 0.503 146 H N 4.177 122.952 119.070 -0.492 0.000 2.757 146 H HA 0.118 4.673 4.556 -0.001 0.000 0.370 146 H C 0.166 175.358 175.328 -0.226 0.000 1.172 146 H CA -0.121 55.680 56.048 -0.411 0.000 1.426 146 H CB 0.628 29.960 29.762 -0.718 0.000 1.438 146 H HN 0.630 nan 8.280 nan 0.000 0.612 147 D N 0.620 121.041 120.400 0.034 0.000 2.146 147 D HA 0.019 4.659 4.640 -0.001 0.000 0.209 147 D C 0.058 176.436 176.300 0.130 0.000 0.973 147 D CA 0.478 54.521 54.000 0.072 0.000 0.860 147 D CB -0.119 40.711 40.800 0.049 0.000 1.015 147 D HN 0.442 nan 8.370 nan 0.000 0.465 148 I N 1.252 121.913 120.570 0.152 0.000 2.989 148 I HA 0.040 4.210 4.170 -0.001 0.000 0.311 148 I C 0.897 177.125 176.117 0.185 0.000 1.221 148 I CA 0.186 61.576 61.300 0.150 0.000 1.449 148 I CB -0.756 37.330 38.000 0.143 0.000 1.325 148 I HN 0.040 nan 8.210 nan 0.000 0.557 149 T N 1.625 116.247 114.554 0.114 0.000 2.716 149 T HA 1.008 5.358 4.350 -0.001 0.000 0.286 149 T C -0.070 174.653 174.700 0.039 0.000 1.052 149 T CA -0.269 61.886 62.100 0.093 0.000 1.024 149 T CB 1.776 70.719 68.868 0.125 0.000 1.349 149 T HN 1.368 nan 8.240 nan 0.000 0.525 150 G N -0.231 108.586 108.800 0.028 0.000 2.368 150 G HA2 0.240 4.199 3.960 -0.001 0.000 0.269 150 G HA3 0.240 4.199 3.960 -0.001 0.000 0.269 150 G C -0.106 174.801 174.900 0.012 0.000 1.291 150 G CA -0.110 44.998 45.100 0.014 0.000 0.903 150 G HN 0.781 nan 8.290 nan 0.000 0.483 151 K N 0.073 120.480 120.400 0.012 0.000 1.974 151 K HA -0.026 4.293 4.320 -0.001 0.000 0.226 151 K C 1.010 177.622 176.600 0.019 0.000 1.039 151 K CA 2.037 58.341 56.287 0.028 0.000 1.022 151 K CB -0.341 32.183 32.500 0.040 0.000 0.746 151 K HN 0.750 nan 8.250 nan 0.000 0.445 152 D N -1.286 119.122 120.400 0.013 0.000 2.621 152 D HA 0.089 4.729 4.640 -0.001 0.000 0.255 152 D C 1.019 177.268 176.300 -0.085 0.000 1.122 152 D CA -0.634 53.361 54.000 -0.008 0.000 1.096 152 D CB 0.984 41.834 40.800 0.082 0.000 1.282 152 D HN 0.138 nan 8.370 nan 0.000 0.619 153 c N -0.568 117.957 118.600 -0.124 0.000 2.403 153 c HA -0.156 4.414 4.570 -0.001 0.000 0.277 153 c C 2.632 176.589 174.090 -0.223 0.000 1.248 153 c CA 1.232 57.420 56.329 -0.235 0.000 1.762 153 c CB -1.171 41.209 42.510 -0.217 0.000 2.014 153 c HN 0.669 nan 8.230 nan 0.000 0.486 154 Q N 1.462 121.174 119.800 -0.147 0.000 1.993 154 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 154 Q C 1.726 177.642 176.000 -0.139 0.000 0.984 154 Q CA 2.431 58.137 55.803 -0.161 0.000 0.837 154 Q CB -0.705 27.945 28.738 -0.147 0.000 0.902 154 Q HN 0.667 nan 8.270 nan 0.000 0.423 155 D N -0.673 119.671 120.400 -0.094 0.000 2.127 155 D HA -0.208 4.431 4.640 -0.001 0.000 0.190 155 D C 1.767 178.016 176.300 -0.086 0.000 1.000 155 D CA 2.245 56.201 54.000 -0.073 0.000 0.839 155 D CB -0.332 40.446 40.800 -0.037 0.000 0.955 155 D HN 0.419 nan 8.370 nan 0.000 0.446 156 I N 0.678 121.182 120.570 -0.111 0.000 2.069 156 I HA -0.261 3.909 4.170 -0.001 0.000 0.237 156 I C 1.864 177.905 176.117 -0.128 0.000 1.053 156 I CA 1.331 62.560 61.300 -0.117 0.000 1.311 156 I CB -0.696 37.185 38.000 -0.197 0.000 1.030 156 I HN 0.056 nan 8.210 nan 0.000 0.398 157 A N 1.126 123.826 122.820 -0.200 0.000 2.626 157 A HA 0.030 4.350 4.320 -0.001 0.000 0.238 157 A C 0.702 178.213 177.584 -0.123 0.000 1.641 157 A CA 0.604 52.540 52.037 -0.169 0.000 1.449 157 A CB -0.918 17.946 19.000 -0.227 0.000 0.888 157 A HN 0.556 nan 8.150 nan 0.000 0.628 158 N N -0.865 117.780 118.700 -0.091 0.000 1.899 158 N HA 0.057 4.797 4.740 -0.001 0.000 0.223 158 N C -0.124 175.356 175.510 -0.050 0.000 1.411 158 N CA 0.175 53.179 53.050 -0.076 0.000 0.737 158 N CB 0.458 38.894 38.487 -0.085 0.000 1.100 158 N HN 0.471 nan 8.380 nan 0.000 0.527 159 K N 0.534 120.910 120.400 -0.040 0.000 2.758 159 K HA 0.529 4.849 4.320 -0.001 0.000 0.208 159 K C 0.426 177.023 176.600 -0.004 0.000 1.091 159 K CA 0.027 56.303 56.287 -0.018 0.000 1.059 159 K CB 1.443 33.935 32.500 -0.012 0.000 0.801 159 K HN 0.207 nan 8.250 nan 0.000 0.470 160 G N 0.713 109.507 108.800 -0.009 0.000 2.337 160 G HA2 0.272 4.231 3.960 -0.001 0.000 0.197 160 G HA3 0.272 4.231 3.960 -0.001 0.000 0.197 160 G C -1.104 173.802 174.900 0.010 0.000 1.238 160 G CA -0.305 44.800 45.100 0.009 0.000 1.119 160 G HN 0.774 nan 8.290 nan 0.000 0.514 161 A N -1.823 121.026 122.820 0.049 0.000 2.437 161 A HA 0.521 4.841 4.320 -0.001 0.000 0.686 161 A C 0.470 178.079 177.584 0.041 0.000 0.140 161 A CA 1.885 53.964 52.037 0.070 0.000 0.026 161 A CB -1.172 17.828 19.000 0.001 0.000 3.974 161 A HN 2.914 nan 8.150 nan 0.000 0.548 162 K N -0.895 119.546 120.400 0.068 0.000 1.602 162 K HA 0.073 4.393 4.320 -0.001 0.000 0.104 162 K C 0.147 176.791 176.600 0.073 0.000 2.223 162 K CA 1.250 57.565 56.287 0.046 0.000 1.027 162 K CB -0.264 32.260 32.500 0.041 0.000 2.408 162 K HN 0.889 nan 8.250 nan 0.000 0.369 163 Q N 2.084 121.961 119.800 0.128 0.000 2.361 163 Q HA 0.211 4.550 4.340 -0.001 0.000 0.250 163 Q C -0.803 175.271 176.000 0.123 0.000 1.023 163 Q CA -0.151 55.738 55.803 0.142 0.000 0.915 163 Q CB 1.106 29.989 28.738 0.242 0.000 1.238 163 Q HN 0.323 nan 8.270 nan 0.000 0.451 164 S N 1.791 117.550 115.700 0.099 0.000 2.858 164 S HA 0.152 4.622 4.470 -0.001 0.000 0.328 164 S C 0.585 175.279 174.600 0.157 0.000 1.149 164 S CA -0.016 58.241 58.200 0.095 0.000 1.421 164 S CB 0.205 63.455 63.200 0.084 0.000 1.461 164 S HN 0.723 nan 8.310 nan 0.000 0.587 165 G N 2.354 111.246 108.800 0.154 0.000 2.581 165 G HA2 0.555 4.515 3.960 -0.001 0.000 0.194 165 G HA3 0.555 4.515 3.960 -0.001 0.000 0.194 165 G C -0.635 174.342 174.900 0.129 0.000 1.814 165 G CA -0.647 44.519 45.100 0.111 0.000 0.745 165 G HN 0.603 nan 8.290 nan 0.000 0.802 166 L N 0.593 121.723 121.223 -0.156 0.000 2.562 166 L HA 0.534 4.874 4.340 -0.001 0.000 0.266 166 L C -1.937 174.747 176.870 -0.311 0.000 0.949 166 L CA -0.814 53.969 54.840 -0.095 0.000 0.879 166 L CB 2.331 44.302 42.059 -0.147 0.000 1.278 166 L HN 0.369 nan 8.230 nan 0.000 0.404 167 Y N 1.422 121.548 120.300 -0.289 0.000 2.553 167 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 167 Y C -0.533 175.210 175.900 -0.261 0.000 1.019 167 Y CA -1.437 56.495 58.100 -0.280 0.000 1.032 167 Y CB 1.419 39.767 38.460 -0.187 0.000 1.284 167 Y HN 0.198 nan 8.280 nan 0.000 0.466 168 F N 3.737 123.722 119.950 0.057 0.000 2.413 168 F HA 0.409 4.936 4.527 -0.001 0.000 0.359 168 F C 0.378 176.149 175.800 -0.049 0.000 1.122 168 F CA -1.163 56.818 58.000 -0.032 0.000 1.160 168 F CB 0.041 39.041 39.000 0.001 0.000 1.146 168 F HN 0.347 nan 8.300 nan 0.000 0.514 169 I N 0.706 121.296 120.570 0.033 0.000 2.793 169 I HA 0.622 4.792 4.170 -0.001 0.000 0.313 169 I C -0.588 175.564 176.117 0.057 0.000 0.998 169 I CA -0.846 60.446 61.300 -0.013 0.000 1.140 169 I CB 1.807 39.729 38.000 -0.131 0.000 1.327 169 I HN 0.514 nan 8.210 nan 0.000 0.491 170 K N 3.581 124.028 120.400 0.078 0.000 2.832 170 K HA 0.476 4.796 4.320 -0.001 0.000 0.243 170 K C -2.765 173.887 176.600 0.087 0.000 1.117 170 K CA -1.404 54.948 56.287 0.109 0.000 1.068 170 K CB 0.968 33.514 32.500 0.076 0.000 1.286 170 K HN 0.446 nan 8.250 nan 0.000 0.553 171 P HA -0.145 nan 4.420 nan 0.000 0.263 171 P C 0.695 178.018 177.300 0.039 0.000 1.162 171 P CA -0.147 62.991 63.100 0.063 0.000 0.758 171 P CB 0.467 32.196 31.700 0.048 0.000 0.773 172 L N 2.025 123.267 121.223 0.033 0.000 2.082 172 L HA -0.237 4.102 4.340 -0.001 0.000 0.223 172 L C 1.199 178.082 176.870 0.022 0.000 1.086 172 L CA 2.007 56.864 54.840 0.029 0.000 0.793 172 L CB -1.471 40.608 42.059 0.032 0.000 0.896 172 L HN 0.494 nan 8.230 nan 0.000 0.441 173 K N -1.143 119.263 120.400 0.010 0.000 2.507 173 K HA 0.771 5.090 4.320 -0.001 0.000 0.253 173 K C -0.518 176.080 176.600 -0.004 0.000 0.969 173 K CA -0.035 56.256 56.287 0.006 0.000 0.908 173 K CB 2.091 34.593 32.500 0.003 0.000 1.127 173 K HN 0.047 nan 8.250 nan 0.000 0.437 174 A N 2.441 125.268 122.820 0.013 0.000 2.552 174 A HA 0.443 4.763 4.320 -0.001 0.000 0.308 174 A C -1.143 176.456 177.584 0.024 0.000 1.114 174 A CA -0.710 51.337 52.037 0.015 0.000 0.610 174 A CB 0.698 19.717 19.000 0.031 0.000 1.402 174 A HN 0.625 nan 8.150 nan 0.000 0.563 175 N N -1.383 117.333 118.700 0.027 0.000 2.719 175 N HA 0.183 4.923 4.740 -0.001 0.000 0.133 175 N C -0.608 174.919 175.510 0.028 0.000 1.637 175 N CA -0.205 52.859 53.050 0.023 0.000 1.184 175 N CB -0.436 38.060 38.487 0.016 0.000 0.995 175 N HN 0.512 nan 8.380 nan 0.000 0.423 176 Q N 3.321 123.134 119.800 0.021 0.000 2.282 176 Q HA 0.001 4.341 4.340 -0.001 0.000 0.276 176 Q C -0.462 175.581 176.000 0.071 0.000 1.198 176 Q CA 0.341 56.153 55.803 0.015 0.000 0.943 176 Q CB -0.528 28.215 28.738 0.008 0.000 1.275 176 Q HN 0.235 nan 8.270 nan 0.000 0.424 177 Q N 2.685 122.513 119.800 0.046 0.000 2.275 177 Q HA 0.065 4.405 4.340 -0.001 0.000 0.293 177 Q C -0.395 175.710 176.000 0.175 0.000 1.129 177 Q CA -0.110 55.766 55.803 0.121 0.000 0.971 177 Q CB -0.192 28.566 28.738 0.033 0.000 1.098 177 Q HN 0.448 nan 8.270 nan 0.000 0.386 178 F N 1.748 121.732 119.950 0.056 0.000 2.291 178 F HA 0.618 5.144 4.527 -0.001 0.000 0.305 178 F C -0.803 175.170 175.800 0.288 0.000 1.171 178 F CA -2.119 55.952 58.000 0.118 0.000 1.090 178 F CB 0.184 39.227 39.000 0.071 0.000 1.436 178 F HN 0.434 nan 8.300 nan 0.000 0.509 179 L N 2.229 123.548 121.223 0.160 0.000 2.296 179 L HA 0.663 5.003 4.340 -0.001 0.000 0.286 179 L C -0.705 176.046 176.870 -0.199 0.000 1.023 179 L CA -0.812 54.033 54.840 0.009 0.000 0.812 179 L CB 1.231 43.365 42.059 0.125 0.000 1.223 179 L HN 0.741 nan 8.230 nan 0.000 0.421 180 V N 2.417 122.167 119.914 -0.274 0.000 2.864 180 V HA 0.513 4.632 4.120 -0.001 0.000 0.314 180 V C -1.026 175.039 176.094 -0.048 0.000 1.073 180 V CA -0.876 61.311 62.300 -0.188 0.000 0.956 180 V CB 1.584 33.238 31.823 -0.282 0.000 1.023 180 V HN 0.688 nan 8.190 nan 0.000 0.435 181 Y N 3.504 123.732 120.300 -0.120 0.000 2.802 181 Y HA 0.612 5.162 4.550 -0.000 0.000 0.330 181 Y C 0.331 176.234 175.900 0.005 0.000 1.193 181 Y CA -1.492 56.564 58.100 -0.074 0.000 1.427 181 Y CB -0.591 37.802 38.460 -0.112 0.000 1.357 181 Y HN 0.909 nan 8.280 nan 0.000 0.501 182 c N 3.085 121.560 118.600 -0.209 0.000 2.758 182 c HA 0.167 4.737 4.570 -0.001 0.000 0.371 182 c C 0.628 174.445 174.090 -0.455 0.000 1.342 182 c CA -0.257 55.882 56.329 -0.316 0.000 2.257 182 c CB 0.105 42.431 42.510 -0.307 0.000 2.621 182 c HN 0.827 nan 8.230 nan 0.000 0.730 183 E N 0.764 120.805 120.200 -0.265 0.000 2.908 183 E HA 0.378 4.728 4.350 -0.001 0.000 0.291 183 E C -1.211 175.448 176.600 0.099 0.000 1.154 183 E CA -0.406 55.908 56.400 -0.143 0.000 0.784 183 E CB 0.177 29.725 29.700 -0.253 0.000 1.500 183 E HN 0.495 nan 8.360 nan 0.000 0.382 184 I N 3.037 123.621 120.570 0.024 0.000 2.720 184 I HA 0.125 4.295 4.170 -0.001 0.000 0.287 184 I C 0.696 176.854 176.117 0.069 0.000 1.090 184 I CA 0.224 61.534 61.300 0.017 0.000 1.384 184 I CB 0.774 38.751 38.000 -0.039 0.000 1.420 184 I HN 0.535 nan 8.210 nan 0.000 0.575 185 D N 2.092 122.517 120.400 0.042 0.000 2.624 185 D HA 0.523 5.163 4.640 -0.001 0.000 0.257 185 D C 0.930 177.235 176.300 0.009 0.000 1.167 185 D CA -0.345 53.689 54.000 0.057 0.000 1.086 185 D CB 0.115 40.965 40.800 0.083 0.000 1.210 185 D HN 0.450 nan 8.370 nan 0.000 0.631 186 G N -1.047 107.756 108.800 0.007 0.000 2.497 186 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.210 186 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.210 186 G C 1.505 176.387 174.900 -0.030 0.000 1.177 186 G CA 0.645 45.741 45.100 -0.008 0.000 0.822 186 G HN 0.450 nan 8.290 nan 0.000 0.550 187 S N -0.003 115.673 115.700 -0.040 0.000 2.372 187 S HA 0.091 4.561 4.470 -0.001 0.000 0.227 187 S C 1.810 176.361 174.600 -0.082 0.000 1.044 187 S CA 2.391 60.554 58.200 -0.063 0.000 1.050 187 S CB -0.413 62.739 63.200 -0.080 0.000 0.901 187 S HN 1.539 nan 8.310 nan 0.000 0.447 188 G N 0.376 109.115 108.800 -0.102 0.000 2.407 188 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.210 188 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.210 188 G C -0.687 174.110 174.900 -0.171 0.000 1.015 188 G CA -0.347 44.684 45.100 -0.116 0.000 0.807 188 G HN 0.455 nan 8.290 nan 0.000 0.539 189 N N 0.645 119.205 118.700 -0.233 0.000 2.399 189 N HA 0.597 5.337 4.740 -0.001 0.000 0.295 189 N C 0.081 175.358 175.510 -0.389 0.000 1.048 189 N CA 0.150 52.986 53.050 -0.358 0.000 0.886 189 N CB 1.997 40.170 38.487 -0.523 0.000 1.185 189 N HN 0.348 nan 8.380 nan 0.000 0.487 190 G N 1.418 110.008 108.800 -0.349 0.000 2.547 190 G HA2 0.393 4.353 3.960 -0.001 0.000 0.327 190 G HA3 0.393 4.353 3.960 -0.001 0.000 0.327 190 G C -0.510 174.253 174.900 -0.228 0.000 1.118 190 G CA -0.582 44.358 45.100 -0.268 0.000 1.022 190 G HN 0.420 nan 8.290 nan 0.000 0.464 191 W N 1.156 122.352 121.300 -0.174 0.000 1.924 191 W HA 0.583 5.242 4.660 -0.001 0.000 0.363 191 W C 0.969 177.366 176.519 -0.204 0.000 1.435 191 W CA 0.075 57.321 57.345 -0.166 0.000 1.497 191 W CB 0.664 30.015 29.460 -0.182 0.000 1.263 191 W HN 0.551 nan 8.180 nan 0.000 0.667 192 T N -2.296 112.320 114.554 0.104 0.000 2.894 192 T HA 0.652 5.002 4.350 -0.001 0.000 0.309 192 T C -1.590 173.091 174.700 -0.032 0.000 1.208 192 T CA -0.849 61.233 62.100 -0.029 0.000 1.016 192 T CB 0.979 69.840 68.868 -0.011 0.000 1.192 192 T HN 0.270 nan 8.240 nan 0.000 0.491 193 V N 3.745 123.647 119.914 -0.020 0.000 2.881 193 V HA 0.675 4.795 4.120 -0.001 0.000 0.316 193 V C 0.284 176.408 176.094 0.050 0.000 1.070 193 V CA -0.762 61.514 62.300 -0.040 0.000 0.976 193 V CB 1.496 33.340 31.823 0.035 0.000 1.038 193 V HN 0.999 nan 8.190 nan 0.000 0.446 194 F N -0.319 119.485 119.950 -0.243 0.000 2.798 194 F HA 0.534 5.061 4.527 -0.001 0.000 0.328 194 F C 0.427 175.758 175.800 -0.781 0.000 1.098 194 F CA 0.063 57.794 58.000 -0.448 0.000 1.172 194 F CB 0.080 38.825 39.000 -0.425 0.000 1.072 194 F HN 0.467 nan 8.300 nan 0.000 0.555 195 Q N 1.254 120.505 119.800 -0.914 0.000 2.922 195 Q HA 0.510 4.850 4.340 -0.001 0.000 0.347 195 Q C -1.466 174.156 176.000 -0.630 0.000 0.889 195 Q CA -0.601 54.793 55.803 -0.681 0.000 0.771 195 Q CB 1.493 29.989 28.738 -0.403 0.000 2.894 195 Q HN 0.045 nan 8.270 nan 0.000 0.301 196 K N -0.274 119.959 120.400 -0.278 0.000 10.588 196 K HA 0.042 4.361 4.320 -0.001 0.000 1.165 196 K C -2.245 174.365 176.600 0.016 0.000 1.889 196 K CA 0.120 56.344 56.287 -0.105 0.000 0.782 196 K CB -0.070 32.428 32.500 -0.004 0.000 1.371 196 K HN 0.517 nan 8.250 nan 0.000 0.444 197 R N 3.427 123.949 120.500 0.036 0.000 2.561 197 R HA 0.524 4.864 4.340 -0.001 0.000 0.266 197 R C -0.542 175.840 176.300 0.136 0.000 1.091 197 R CA -0.661 55.510 56.100 0.119 0.000 0.927 197 R CB 1.147 31.521 30.300 0.124 0.000 1.240 197 R HN 0.476 nan 8.270 nan 0.000 0.449 198 L N 0.317 121.603 121.223 0.105 0.000 2.304 198 L HA 0.103 4.443 4.340 -0.001 0.000 0.247 198 L C 1.021 177.854 176.870 -0.062 0.000 1.110 198 L CA 0.663 55.548 54.840 0.076 0.000 1.249 198 L CB -0.040 42.029 42.059 0.016 0.000 2.495 198 L HN 0.574 nan 8.230 nan 0.000 0.543 199 D N -0.750 119.469 120.400 -0.301 0.000 2.566 199 D HA 0.446 5.085 4.640 -0.001 0.000 0.253 199 D C 1.647 177.494 176.300 -0.755 0.000 0.992 199 D CA 1.036 54.821 54.000 -0.358 0.000 0.940 199 D CB 0.060 40.776 40.800 -0.141 0.000 1.095 199 D HN 0.216 nan 8.370 nan 0.000 0.480 200 G N -0.214 108.155 108.800 -0.718 0.000 2.485 200 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.181 200 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.181 200 G C 1.213 176.024 174.900 -0.149 0.000 0.999 200 G CA 0.704 45.487 45.100 -0.528 0.000 0.721 200 G HN 0.539 nan 8.290 nan 0.000 0.486 201 S N 0.581 116.218 115.700 -0.103 0.000 2.548 201 S HA -0.138 4.332 4.470 -0.001 0.000 0.252 201 S C 1.331 175.919 174.600 -0.019 0.000 1.076 201 S CA 1.593 59.785 58.200 -0.013 0.000 1.395 201 S CB -1.187 62.049 63.200 0.060 0.000 1.230 201 S HN 1.252 nan 8.310 nan 0.000 0.418 202 V N 4.236 124.126 119.914 -0.040 0.000 2.484 202 V HA 0.050 4.169 4.120 -0.001 0.000 0.276 202 V C 0.709 176.650 176.094 -0.254 0.000 0.976 202 V CA 0.471 62.637 62.300 -0.222 0.000 1.141 202 V CB -1.262 30.320 31.823 -0.402 0.000 0.975 202 V HN 0.618 nan 8.190 nan 0.000 0.466 203 D N 5.509 125.799 120.400 -0.183 0.000 2.363 203 D HA -0.013 4.626 4.640 -0.001 0.000 0.263 203 D C -0.224 175.951 176.300 -0.207 0.000 1.258 203 D CA -0.295 53.636 54.000 -0.115 0.000 0.907 203 D CB 0.428 41.148 40.800 -0.134 0.000 1.107 203 D HN 0.405 nan 8.370 nan 0.000 0.495 204 F N 3.855 123.801 119.950 -0.008 0.000 2.626 204 F HA 0.188 4.714 4.527 -0.000 0.000 0.353 204 F C 1.519 177.276 175.800 -0.072 0.000 1.230 204 F CA -0.227 57.786 58.000 0.023 0.000 1.298 204 F CB 0.195 39.307 39.000 0.188 0.000 1.670 204 F HN 0.343 nan 8.300 nan 0.000 0.633 205 K N 1.314 121.630 120.400 -0.140 0.000 3.099 205 K HA 0.128 4.448 4.320 -0.001 0.000 0.197 205 K C 0.168 176.568 176.600 -0.334 0.000 1.114 205 K CA -0.262 55.934 56.287 -0.153 0.000 1.024 205 K CB 0.291 32.675 32.500 -0.193 0.000 0.711 205 K HN 0.060 nan 8.250 nan 0.000 0.432 206 K N 0.775 120.898 120.400 -0.461 0.000 2.440 206 K HA 0.167 4.487 4.320 -0.001 0.000 0.252 206 K C 0.352 176.857 176.600 -0.158 0.000 1.044 206 K CA -0.385 55.559 56.287 -0.572 0.000 0.962 206 K CB 0.269 32.032 32.500 -1.229 0.000 1.269 206 K HN 0.371 nan 8.250 nan 0.000 0.505 207 N N -1.565 117.094 118.700 -0.068 0.000 2.459 207 N HA 0.043 4.782 4.740 -0.001 0.000 0.288 207 N C 0.939 176.664 175.510 0.358 0.000 1.186 207 N CA -0.803 52.401 53.050 0.258 0.000 0.917 207 N CB 0.566 39.207 38.487 0.257 0.000 1.219 207 N HN 0.653 nan 8.380 nan 0.000 0.525 208 W N 1.603 123.093 121.300 0.316 0.000 2.280 208 W HA -0.300 4.360 4.660 -0.001 0.000 0.332 208 W C 0.814 177.511 176.519 0.296 0.000 1.300 208 W CA 1.718 59.260 57.345 0.329 0.000 1.274 208 W CB -0.426 29.173 29.460 0.231 0.000 1.141 208 W HN 0.608 nan 8.180 nan 0.000 0.474 209 I N 1.298 122.076 120.570 0.347 0.000 2.530 209 I HA -0.317 3.853 4.170 -0.001 0.000 0.257 209 I C 2.570 178.748 176.117 0.101 0.000 1.179 209 I CA 1.664 63.091 61.300 0.212 0.000 1.440 209 I CB -1.053 37.085 38.000 0.230 0.000 1.087 209 I HN 0.173 nan 8.210 nan 0.000 0.440 210 Q N -1.285 118.567 119.800 0.086 0.000 2.165 210 Q HA -0.073 4.266 4.340 -0.001 0.000 0.197 210 Q C 2.012 178.099 176.000 0.145 0.000 0.952 210 Q CA 1.017 56.840 55.803 0.034 0.000 0.848 210 Q CB -0.246 28.389 28.738 -0.171 0.000 0.931 210 Q HN 0.430 nan 8.270 nan 0.000 0.470 211 Y N 1.760 122.138 120.300 0.129 0.000 2.574 211 Y HA -0.124 4.426 4.550 -0.000 0.000 0.294 211 Y C 2.236 178.155 175.900 0.032 0.000 1.142 211 Y CA 0.948 59.173 58.100 0.209 0.000 1.314 211 Y CB 0.052 38.588 38.460 0.127 0.000 0.991 211 Y HN 0.024 nan 8.280 nan 0.000 0.555 212 K N 0.161 120.561 120.400 0.001 0.000 2.025 212 K HA -0.086 4.233 4.320 -0.001 0.000 0.211 212 K C 1.508 178.060 176.600 -0.081 0.000 1.029 212 K CA 1.001 57.198 56.287 -0.150 0.000 0.948 212 K CB -0.071 32.366 32.500 -0.105 0.000 0.768 212 K HN -0.003 nan 8.250 nan 0.000 0.446 213 E N 0.774 120.973 120.200 -0.002 0.000 2.510 213 E HA -0.009 4.341 4.350 -0.001 0.000 0.202 213 E C 0.454 177.065 176.600 0.019 0.000 1.072 213 E CA 0.823 57.219 56.400 -0.006 0.000 0.883 213 E CB -0.411 29.309 29.700 0.034 0.000 0.818 213 E HN 0.622 nan 8.360 nan 0.000 0.548 214 G N 1.211 110.064 108.800 0.089 0.000 2.722 214 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 214 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 214 G C -0.400 174.629 174.900 0.215 0.000 1.282 214 G CA -0.227 44.962 45.100 0.149 0.000 0.817 214 G HN 0.221 nan 8.290 nan 0.000 0.605 215 F N 0.121 120.148 119.950 0.127 0.000 2.790 215 F HA 0.951 5.478 4.527 -0.001 0.000 0.337 215 F C 0.918 176.709 175.800 -0.014 0.000 1.163 215 F CA -0.181 57.812 58.000 -0.011 0.000 0.997 215 F CB 0.988 39.886 39.000 -0.171 0.000 1.437 215 F HN 2.507 nan 8.300 nan 0.000 0.512 216 G N 0.688 109.570 108.800 0.136 0.000 2.782 216 G HA2 0.163 4.123 3.960 -0.001 0.000 0.228 216 G HA3 0.163 4.123 3.960 -0.001 0.000 0.228 216 G C -1.733 173.046 174.900 -0.202 0.000 1.372 216 G CA -0.178 44.799 45.100 -0.204 0.000 0.862 216 G HN 1.769 nan 8.290 nan 0.000 0.547 217 H N -1.456 117.630 119.070 0.027 0.000 2.529 217 H HA 0.781 5.337 4.556 -0.001 0.000 0.348 217 H C 0.941 176.187 175.328 -0.137 0.000 1.079 217 H CA -1.049 54.972 56.048 -0.045 0.000 1.198 217 H CB 0.819 30.556 29.762 -0.042 0.000 1.521 217 H HN 0.577 nan 8.280 nan 0.000 0.514 218 L N 1.461 122.580 121.223 -0.172 0.000 2.615 218 L HA 0.383 4.722 4.340 -0.001 0.000 0.155 218 L C 0.306 177.026 176.870 -0.249 0.000 1.194 218 L CA 0.215 54.783 54.840 -0.452 0.000 1.826 218 L CB -0.107 41.666 42.059 -0.477 0.000 2.324 218 L HN 0.979 nan 8.230 nan 0.000 0.520 219 S N -2.845 112.685 115.700 -0.283 0.000 2.727 219 S HA 0.139 4.608 4.470 -0.001 0.000 0.275 219 S C -2.563 171.905 174.600 -0.220 0.000 0.995 219 S CA -0.685 57.381 58.200 -0.223 0.000 0.893 219 S CB 0.819 63.884 63.200 -0.226 0.000 1.135 219 S HN 0.327 nan 8.310 nan 0.000 0.460 220 P HA 0.006 nan 4.420 nan 0.000 0.217 220 P C 1.570 178.836 177.300 -0.058 0.000 1.154 220 P CA 2.162 65.216 63.100 -0.076 0.000 0.841 220 P CB -0.308 31.355 31.700 -0.061 0.000 0.790 221 T N -1.844 112.646 114.554 -0.106 0.000 2.559 221 T HA 0.163 4.513 4.350 -0.001 0.000 0.251 221 T C 1.620 176.192 174.700 -0.214 0.000 1.122 221 T CA 2.847 64.895 62.100 -0.086 0.000 1.231 221 T CB -0.823 67.992 68.868 -0.088 0.000 0.881 221 T HN 0.257 nan 8.240 nan 0.000 0.397 222 G N -0.703 107.857 108.800 -0.400 0.000 3.914 222 G HA2 0.041 4.001 3.960 -0.001 0.000 0.187 222 G HA3 0.041 4.001 3.960 -0.001 0.000 0.187 222 G C 0.292 174.977 174.900 -0.358 0.000 0.927 222 G CA 0.290 44.917 45.100 -0.788 0.000 0.893 222 G HN 0.639 nan 8.290 nan 0.000 0.354 223 T N 2.457 116.907 114.554 -0.174 0.000 2.708 223 T HA 0.420 4.769 4.350 -0.001 0.000 0.271 223 T C 0.067 174.725 174.700 -0.070 0.000 0.985 223 T CA 2.048 64.097 62.100 -0.084 0.000 1.229 223 T CB -0.038 68.794 68.868 -0.059 0.000 0.934 223 T HN 1.102 nan 8.240 nan 0.000 0.522 224 T N 3.307 117.857 114.554 -0.006 0.000 3.976 224 T HA 0.029 4.378 4.350 -0.001 0.000 0.365 224 T C -0.707 174.106 174.700 0.188 0.000 0.833 224 T CA -0.749 61.393 62.100 0.070 0.000 0.982 224 T CB 0.130 69.022 68.868 0.040 0.000 1.266 224 T HN 0.633 nan 8.240 nan 0.000 0.441 225 E N 2.972 123.288 120.200 0.193 0.000 2.481 225 E HA 0.520 4.869 4.350 -0.001 0.000 0.263 225 E C -0.090 176.713 176.600 0.337 0.000 0.992 225 E CA 0.650 57.222 56.400 0.287 0.000 0.938 225 E CB 0.380 30.267 29.700 0.311 0.000 0.933 225 E HN 0.539 nan 8.360 nan 0.000 0.453 226 F N 1.408 121.488 119.950 0.217 0.000 2.769 226 F HA 0.406 4.933 4.527 -0.001 0.000 0.313 226 F C -2.335 173.566 175.800 0.167 0.000 1.146 226 F CA -1.054 56.948 58.000 0.004 0.000 0.934 226 F CB 1.145 40.129 39.000 -0.027 0.000 1.283 226 F HN 0.510 nan 8.300 nan 0.000 0.443 227 W N 7.256 128.328 121.300 -0.379 0.000 2.591 227 W HA 0.313 4.973 4.660 -0.001 0.000 0.311 227 W C -0.358 176.056 176.519 -0.175 0.000 1.003 227 W CA -0.891 56.180 57.345 -0.457 0.000 1.332 227 W CB 1.869 30.847 29.460 -0.804 0.000 1.272 227 W HN 0.917 nan 8.180 nan 0.000 0.412 228 L N 5.417 126.551 121.223 -0.148 0.000 2.270 228 L HA 0.060 4.399 4.340 -0.001 0.000 0.217 228 L C 0.939 177.750 176.870 -0.099 0.000 1.107 228 L CA 2.693 57.649 54.840 0.192 0.000 0.772 228 L CB -0.743 41.505 42.059 0.316 0.000 0.902 228 L HN 0.695 nan 8.230 nan 0.000 0.439 229 G N -0.932 107.576 108.800 -0.488 0.000 3.322 229 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.686 229 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.686 229 G C 0.409 175.108 174.900 -0.336 0.000 1.015 229 G CA 0.029 45.030 45.100 -0.166 0.000 0.826 229 G HN 0.488 nan 8.290 nan 0.000 0.538 230 N N 0.617 119.104 118.700 -0.354 0.000 2.089 230 N HA -0.331 4.409 4.740 -0.001 0.000 0.198 230 N C 1.962 176.944 175.510 -0.881 0.000 1.017 230 N CA 1.965 54.524 53.050 -0.818 0.000 0.880 230 N CB -0.097 37.560 38.487 -1.383 0.000 1.042 230 N HN 0.753 nan 8.380 nan 0.000 0.446 231 E N 1.748 121.512 120.200 -0.727 0.000 2.013 231 E HA -0.212 4.137 4.350 -0.001 0.000 0.202 231 E C 1.595 178.028 176.600 -0.278 0.000 1.018 231 E CA 1.710 57.890 56.400 -0.366 0.000 0.834 231 E CB -0.183 29.426 29.700 -0.152 0.000 0.770 231 E HN 0.234 nan 8.360 nan 0.000 0.459 232 K N 0.059 120.235 120.400 -0.374 0.000 2.032 232 K HA -0.201 4.119 4.320 -0.001 0.000 0.218 232 K C 2.322 178.750 176.600 -0.286 0.000 1.054 232 K CA 2.191 58.144 56.287 -0.556 0.000 0.941 232 K CB -0.634 31.450 32.500 -0.694 0.000 0.720 232 K HN 0.278 nan 8.250 nan 0.000 0.449 233 I N 0.606 121.037 120.570 -0.231 0.000 2.479 233 I HA -0.334 3.836 4.170 -0.001 0.000 0.258 233 I C 2.503 178.578 176.117 -0.070 0.000 1.165 233 I CA 1.304 62.508 61.300 -0.160 0.000 1.422 233 I CB -0.595 37.229 38.000 -0.294 0.000 1.087 233 I HN 0.326 nan 8.210 nan 0.000 0.441 234 H N 2.258 121.227 119.070 -0.169 0.000 2.265 234 H HA -0.112 4.443 4.556 -0.001 0.000 0.305 234 H C 1.895 177.194 175.328 -0.048 0.000 1.054 234 H CA 1.682 57.690 56.048 -0.068 0.000 1.296 234 H CB -0.582 29.177 29.762 -0.005 0.000 1.395 234 H HN 0.086 nan 8.280 nan 0.000 0.502 235 L N 1.139 122.078 121.223 -0.474 0.000 2.456 235 L HA -0.102 4.238 4.340 -0.001 0.000 0.225 235 L C 1.424 178.159 176.870 -0.226 0.000 1.142 235 L CA 1.557 56.127 54.840 -0.451 0.000 0.796 235 L CB -1.438 40.479 42.059 -0.237 0.000 0.920 235 L HN 0.578 nan 8.230 nan 0.000 0.446 236 I N -4.999 115.469 120.570 -0.170 0.000 3.376 236 I HA 0.491 4.661 4.170 -0.001 0.000 0.347 236 I C 0.833 176.718 176.117 -0.386 0.000 1.453 236 I CA 0.069 61.268 61.300 -0.169 0.000 1.044 236 I CB 0.320 38.311 38.000 -0.015 0.000 1.668 236 I HN 0.074 nan 8.210 nan 0.000 0.490 237 S N 0.731 116.230 115.700 -0.335 0.000 2.208 237 S HA -0.018 4.452 4.470 -0.001 0.000 0.234 237 S C 1.068 175.652 174.600 -0.027 0.000 0.907 237 S CA 0.615 58.630 58.200 -0.308 0.000 1.616 237 S CB 0.058 63.259 63.200 0.002 0.000 1.218 237 S HN 0.659 nan 8.310 nan 0.000 0.588 238 T N 0.875 115.398 114.554 -0.051 0.000 3.288 238 T HA 0.288 4.638 4.350 -0.001 0.000 0.293 238 T C 0.101 174.800 174.700 -0.000 0.000 1.008 238 T CA -0.390 61.728 62.100 0.029 0.000 0.929 238 T CB -0.025 68.897 68.868 0.089 0.000 1.152 238 T HN 0.437 nan 8.240 nan 0.000 0.517 239 Q N 1.487 121.287 119.800 -0.001 0.000 2.664 239 Q HA 0.532 4.871 4.340 -0.001 0.000 0.223 239 Q C 0.535 176.584 176.000 0.081 0.000 1.298 239 Q CA -0.094 55.723 55.803 0.023 0.000 0.965 239 Q CB 0.471 29.223 28.738 0.023 0.000 1.510 239 Q HN 0.295 nan 8.270 nan 0.000 0.567 240 S N 1.834 117.575 115.700 0.068 0.000 2.929 240 S HA -0.303 4.167 4.470 -0.001 0.000 0.271 240 S C 0.670 175.327 174.600 0.096 0.000 1.295 240 S CA 1.223 59.466 58.200 0.073 0.000 1.277 240 S CB -1.501 61.738 63.200 0.065 0.000 1.557 240 S HN 1.903 nan 8.310 nan 0.000 0.666 241 A N -0.852 122.047 122.820 0.132 0.000 2.466 241 A HA -0.187 4.133 4.320 -0.001 0.000 0.295 241 A C 0.003 177.684 177.584 0.162 0.000 1.465 241 A CA 1.287 53.427 52.037 0.171 0.000 0.744 241 A CB -2.046 17.032 19.000 0.130 0.000 1.098 241 A HN 1.120 nan 8.150 nan 0.000 0.402 242 I N 2.435 123.106 120.570 0.169 0.000 2.308 242 I HA 0.257 4.426 4.170 -0.001 0.000 0.293 242 I C -1.493 174.635 176.117 0.019 0.000 1.078 242 I CA -2.229 59.105 61.300 0.057 0.000 1.292 242 I CB 0.339 38.332 38.000 -0.013 0.000 1.423 242 I HN 0.320 nan 8.210 nan 0.000 0.493 243 P HA -0.209 nan 4.420 nan 0.000 0.246 243 P C -0.734 176.605 177.300 0.065 0.000 1.092 243 P CA 1.081 64.233 63.100 0.087 0.000 0.795 243 P CB -0.071 31.613 31.700 -0.026 0.000 0.700 244 Y N 2.676 123.082 120.300 0.178 0.000 2.684 244 Y HA 0.674 5.224 4.550 -0.001 0.000 0.373 244 Y C 1.205 177.236 175.900 0.218 0.000 1.291 244 Y CA -0.086 58.116 58.100 0.169 0.000 1.472 244 Y CB 0.609 39.145 38.460 0.127 0.000 1.618 244 Y HN 0.565 nan 8.280 nan 0.000 0.674 245 A N -0.108 122.902 122.820 0.315 0.000 2.586 245 A HA 0.586 4.906 4.320 -0.001 0.000 0.291 245 A C -2.414 175.173 177.584 0.006 0.000 1.062 245 A CA -0.606 51.582 52.037 0.251 0.000 0.666 245 A CB 1.059 20.187 19.000 0.214 0.000 1.281 245 A HN 0.582 nan 8.150 nan 0.000 0.421 246 L N -0.053 121.260 121.223 0.151 0.000 2.342 246 L HA 0.925 5.264 4.340 -0.001 0.000 0.271 246 L C -0.027 176.909 176.870 0.110 0.000 1.008 246 L CA -0.342 54.543 54.840 0.074 0.000 0.818 246 L CB 1.696 43.976 42.059 0.368 0.000 1.296 246 L HN 0.743 nan 8.230 nan 0.000 0.427 247 R N 3.681 124.179 120.500 -0.003 0.000 2.748 247 R HA 0.490 4.829 4.340 -0.001 0.000 0.283 247 R C -1.428 174.764 176.300 -0.181 0.000 1.507 247 R CA -0.474 55.570 56.100 -0.093 0.000 1.666 247 R CB 0.414 30.598 30.300 -0.194 0.000 1.237 247 R HN 0.627 nan 8.270 nan 0.000 0.633 248 V N 2.997 122.847 119.914 -0.108 0.000 2.486 248 V HA -0.081 4.038 4.120 -0.001 0.000 0.290 248 V C 0.581 176.478 176.094 -0.330 0.000 0.991 248 V CA 1.071 63.243 62.300 -0.214 0.000 1.142 248 V CB 0.214 31.915 31.823 -0.204 0.000 0.926 248 V HN 0.630 nan 8.190 nan 0.000 0.472 249 E N 3.451 123.431 120.200 -0.366 0.000 2.243 249 E HA 0.770 5.120 4.350 -0.001 0.000 0.260 249 E C -0.629 175.701 176.600 -0.450 0.000 0.985 249 E CA -0.780 55.393 56.400 -0.378 0.000 0.858 249 E CB 2.197 31.698 29.700 -0.332 0.000 1.210 249 E HN 0.399 nan 8.360 nan 0.000 0.411 250 L N 0.296 121.247 121.223 -0.454 0.000 2.741 250 L HA 0.513 4.852 4.340 -0.001 0.000 0.256 250 L C -1.313 175.365 176.870 -0.320 0.000 1.084 250 L CA -0.178 54.347 54.840 -0.525 0.000 1.021 250 L CB 1.824 43.265 42.059 -1.030 0.000 1.588 250 L HN 0.802 nan 8.230 nan 0.000 0.368 251 E N -1.243 118.814 120.200 -0.238 0.000 1.905 251 E HA 0.365 4.715 4.350 -0.001 0.000 0.237 251 E C -2.369 174.344 176.600 0.187 0.000 1.712 251 E CA 0.055 56.484 56.400 0.048 0.000 1.018 251 E CB 0.818 30.488 29.700 -0.049 0.000 1.475 251 E HN 0.741 nan 8.360 nan 0.000 0.545 252 D N -1.137 119.339 120.400 0.127 0.000 2.865 252 D HA 0.099 4.738 4.640 -0.001 0.000 0.343 252 D C -0.830 175.427 176.300 -0.072 0.000 1.372 252 D CA -0.549 53.520 54.000 0.116 0.000 0.862 252 D CB -0.646 40.532 40.800 0.629 0.000 1.425 252 D HN 0.496 nan 8.370 nan 0.000 0.501 253 W N 0.479 121.918 121.300 0.232 0.000 3.285 253 W HA 0.415 5.075 4.660 -0.001 0.000 0.426 253 W C 0.606 177.227 176.519 0.170 0.000 0.957 253 W CA -0.410 57.023 57.345 0.147 0.000 1.932 253 W CB -0.528 28.977 29.460 0.074 0.000 0.961 253 W HN 0.183 nan 8.180 nan 0.000 0.832 254 N N -0.890 117.989 118.700 0.298 0.000 1.938 254 N HA 0.171 4.911 4.740 -0.001 0.000 0.225 254 N C 1.183 176.764 175.510 0.119 0.000 1.400 254 N CA 0.772 53.941 53.050 0.200 0.000 0.772 254 N CB 1.264 39.862 38.487 0.186 0.000 1.124 254 N HN 0.264 nan 8.380 nan 0.000 0.513 255 G N 1.491 110.358 108.800 0.112 0.000 3.141 255 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.205 255 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.205 255 G C -0.103 174.853 174.900 0.093 0.000 1.924 255 G CA -0.604 44.544 45.100 0.080 0.000 1.573 255 G HN 0.202 nan 8.290 nan 0.000 0.591 256 R N 2.023 122.582 120.500 0.098 0.000 2.740 256 R HA 0.437 4.777 4.340 -0.001 0.000 0.263 256 R C 0.992 177.469 176.300 0.295 0.000 0.997 256 R CA 1.357 57.544 56.100 0.146 0.000 1.108 256 R CB 0.299 30.652 30.300 0.088 0.000 0.969 256 R HN 0.773 nan 8.270 nan 0.000 0.431 257 T N -2.017 112.692 114.554 0.258 0.000 2.773 257 T HA 0.698 5.047 4.350 -0.001 0.000 0.278 257 T C -0.027 174.793 174.700 0.200 0.000 1.011 257 T CA -0.723 61.484 62.100 0.178 0.000 1.014 257 T CB 2.085 70.961 68.868 0.012 0.000 1.293 257 T HN 0.452 nan 8.240 nan 0.000 0.554 258 S N -1.012 114.639 115.700 -0.082 0.000 3.576 258 S HA 0.858 5.327 4.470 -0.001 0.000 0.321 258 S C -0.941 173.548 174.600 -0.185 0.000 1.174 258 S CA -0.423 57.722 58.200 -0.091 0.000 1.102 258 S CB 1.067 64.112 63.200 -0.259 0.000 1.467 258 S HN 1.286 nan 8.310 nan 0.000 0.701 259 T N -0.045 114.389 114.554 -0.200 0.000 3.588 259 T HA 0.526 4.876 4.350 -0.001 0.000 0.428 259 T C -2.357 172.269 174.700 -0.123 0.000 1.584 259 T CA 0.033 62.018 62.100 -0.191 0.000 1.128 259 T CB 0.469 69.249 68.868 -0.146 0.000 1.488 259 T HN 1.172 nan 8.240 nan 0.000 0.460 260 A N 3.940 126.688 122.820 -0.121 0.000 2.359 260 A HA 0.769 5.089 4.320 -0.001 0.000 0.303 260 A C -1.004 176.477 177.584 -0.171 0.000 1.066 260 A CA -0.653 51.364 52.037 -0.034 0.000 0.730 260 A CB 1.310 20.495 19.000 0.309 0.000 1.211 260 A HN 0.760 nan 8.150 nan 0.000 0.439 261 D N 0.037 120.143 120.400 -0.489 0.000 2.326 261 D HA 0.752 5.392 4.640 -0.001 0.000 0.248 261 D C -1.313 174.520 176.300 -0.777 0.000 1.001 261 D CA 0.469 54.224 54.000 -0.407 0.000 0.961 261 D CB 1.030 41.641 40.800 -0.315 0.000 1.183 261 D HN 0.433 nan 8.370 nan 0.000 0.502 262 Y N -0.492 119.681 120.300 -0.211 0.000 2.480 262 Y HA 0.549 5.098 4.550 -0.001 0.000 0.329 262 Y C -0.131 175.660 175.900 -0.181 0.000 1.127 262 Y CA -1.079 56.828 58.100 -0.321 0.000 1.037 262 Y CB 1.541 39.763 38.460 -0.396 0.000 1.320 262 Y HN 0.458 nan 8.280 nan 0.000 0.446 263 A N 1.568 124.234 122.820 -0.256 0.000 2.326 263 A HA 0.775 5.094 4.320 -0.001 0.000 0.303 263 A C -0.208 177.346 177.584 -0.049 0.000 1.164 263 A CA -0.883 51.042 52.037 -0.186 0.000 0.929 263 A CB 0.173 18.861 19.000 -0.521 0.000 1.363 263 A HN 0.860 nan 8.150 nan 0.000 0.498 264 M N -0.862 118.711 119.600 -0.044 0.000 2.351 264 M HA -0.166 4.314 4.480 -0.001 0.000 0.181 264 M C -0.516 175.885 176.300 0.168 0.000 0.852 264 M CA 0.516 55.847 55.300 0.051 0.000 0.520 264 M CB -2.027 30.576 32.600 0.006 0.000 1.076 264 M HN 0.503 nan 8.290 nan 0.000 0.881 265 F N 1.134 121.159 119.950 0.126 0.000 2.399 265 F HA 0.609 5.136 4.527 -0.001 0.000 0.342 265 F C 0.634 176.509 175.800 0.125 0.000 1.106 265 F CA 0.160 58.246 58.000 0.143 0.000 1.196 265 F CB 0.630 39.735 39.000 0.175 0.000 1.163 265 F HN 0.324 nan 8.300 nan 0.000 0.547 266 K N 3.226 123.413 120.400 -0.355 0.000 2.660 266 K HA 0.557 4.877 4.320 -0.001 0.000 0.285 266 K C -2.276 174.136 176.600 -0.313 0.000 0.997 266 K CA -0.856 55.369 56.287 -0.103 0.000 0.861 266 K CB 2.019 34.531 32.500 0.020 0.000 1.469 266 K HN 0.439 nan 8.250 nan 0.000 0.395 267 V N 1.972 121.868 119.914 -0.030 0.000 2.525 267 V HA 0.630 4.749 4.120 -0.001 0.000 0.299 267 V C -0.095 176.069 176.094 0.115 0.000 1.034 267 V CA -0.127 62.196 62.300 0.037 0.000 0.863 267 V CB 1.397 33.278 31.823 0.097 0.000 0.999 267 V HN 0.835 nan 8.190 nan 0.000 0.423 268 G N 7.875 116.736 108.800 0.101 0.000 2.414 268 G HA2 0.346 4.305 3.960 -0.001 0.000 0.236 268 G HA3 0.346 4.305 3.960 -0.001 0.000 0.236 268 G C -2.397 172.482 174.900 -0.035 0.000 1.293 268 G CA -0.626 44.498 45.100 0.040 0.000 0.869 268 G HN 0.629 nan 8.290 nan 0.000 0.556 269 P HA -0.018 nan 4.420 nan 0.000 0.269 269 P C 0.671 177.838 177.300 -0.222 0.000 1.217 269 P CA -0.068 62.755 63.100 -0.463 0.000 0.783 269 P CB 0.970 32.444 31.700 -0.378 0.000 0.898 270 E N 1.604 121.662 120.200 -0.236 0.000 2.253 270 E HA -0.281 4.069 4.350 -0.001 0.000 0.202 270 E C 1.706 178.166 176.600 -0.234 0.000 1.014 270 E CA 1.556 57.633 56.400 -0.539 0.000 0.823 270 E CB -0.396 29.193 29.700 -0.185 0.000 0.736 270 E HN 0.493 nan 8.360 nan 0.000 0.478 271 A N 1.644 124.387 122.820 -0.129 0.000 1.908 271 A HA -0.304 4.016 4.320 -0.001 0.000 0.211 271 A C 1.972 179.510 177.584 -0.076 0.000 1.225 271 A CA 1.991 53.981 52.037 -0.077 0.000 0.689 271 A CB -1.304 17.667 19.000 -0.050 0.000 0.843 271 A HN 0.468 nan 8.150 nan 0.000 0.472 272 D N -1.259 119.108 120.400 -0.056 0.000 2.429 272 D HA -0.053 4.586 4.640 -0.001 0.000 0.230 272 D C 0.387 176.680 176.300 -0.012 0.000 1.005 272 D CA 0.964 54.948 54.000 -0.027 0.000 0.963 272 D CB -0.159 40.635 40.800 -0.010 0.000 0.872 272 D HN 0.313 nan 8.370 nan 0.000 0.524 273 K N -2.048 118.315 120.400 -0.061 0.000 1.804 273 K HA -0.245 4.074 4.320 -0.001 0.000 0.814 273 K C -0.658 175.907 176.600 -0.058 0.000 2.081 273 K CA 0.369 56.642 56.287 -0.022 0.000 1.325 273 K CB -1.691 30.871 32.500 0.103 0.000 2.487 273 K HN 0.120 nan 8.250 nan 0.000 0.272 274 Y N 1.449 121.933 120.300 0.307 0.000 2.897 274 Y HA 0.196 4.745 4.550 -0.001 0.000 0.372 274 Y C 1.106 177.214 175.900 0.345 0.000 1.034 274 Y CA -0.244 57.944 58.100 0.146 0.000 1.627 274 Y CB 0.123 38.492 38.460 -0.153 0.000 1.474 274 Y HN 0.184 nan 8.280 nan 0.000 0.517 275 R N 1.963 122.727 120.500 0.441 0.000 2.347 275 R HA 0.236 4.575 4.340 -0.001 0.000 0.304 275 R C -0.606 175.830 176.300 0.226 0.000 1.072 275 R CA -0.488 55.861 56.100 0.414 0.000 0.980 275 R CB 0.402 30.817 30.300 0.191 0.000 0.986 275 R HN 0.330 nan 8.270 nan 0.000 0.448 276 L N 2.016 123.214 121.223 -0.042 0.000 2.466 276 L HA 0.471 4.810 4.340 -0.001 0.000 0.257 276 L C 0.286 176.942 176.870 -0.355 0.000 1.189 276 L CA -0.152 54.455 54.840 -0.389 0.000 0.813 276 L CB 0.783 42.286 42.059 -0.927 0.000 1.118 276 L HN 0.696 nan 8.230 nan 0.000 0.471 277 T N 0.932 115.263 114.554 -0.371 0.000 3.160 277 T HA 0.540 4.890 4.350 -0.001 0.000 0.346 277 T C -0.903 173.687 174.700 -0.183 0.000 1.027 277 T CA -0.529 61.414 62.100 -0.262 0.000 1.287 277 T CB -0.448 68.342 68.868 -0.130 0.000 0.997 277 T HN 0.795 nan 8.240 nan 0.000 0.518 278 Y N 2.118 122.320 120.300 -0.163 0.000 2.654 278 Y HA 0.926 5.475 4.550 -0.001 0.000 0.327 278 Y C 0.826 176.745 175.900 0.032 0.000 1.122 278 Y CA -1.170 56.883 58.100 -0.080 0.000 1.227 278 Y CB 0.823 39.243 38.460 -0.065 0.000 1.370 278 Y HN 0.302 nan 8.280 nan 0.000 0.528 279 A N 0.061 123.163 122.820 0.469 0.000 1.970 279 A HA 0.430 4.749 4.320 -0.001 0.000 0.204 279 A C -0.779 177.205 177.584 0.668 0.000 1.325 279 A CA 0.977 53.296 52.037 0.470 0.000 0.767 279 A CB -0.275 18.984 19.000 0.432 0.000 0.949 279 A HN 0.942 nan 8.150 nan 0.000 0.481 280 Y N -4.450 116.048 120.300 0.329 0.000 2.604 280 Y HA 0.601 5.151 4.550 -0.000 0.000 0.331 280 Y C -0.852 175.059 175.900 0.019 0.000 1.158 280 Y CA -2.546 55.697 58.100 0.238 0.000 1.056 280 Y CB -0.057 38.496 38.460 0.155 0.000 1.330 280 Y HN 0.137 nan 8.280 nan 0.000 0.457 281 F N 2.356 122.280 119.950 -0.044 0.000 2.506 281 F HA 0.608 5.135 4.527 -0.001 0.000 0.351 281 F C 0.210 175.893 175.800 -0.195 0.000 1.136 281 F CA 0.029 57.740 58.000 -0.481 0.000 1.298 281 F CB 0.966 39.871 39.000 -0.159 0.000 1.145 281 F HN 0.804 nan 8.300 nan 0.000 0.593 282 A N 4.741 126.925 122.820 -1.060 0.000 3.410 282 A HA 0.621 4.941 4.320 -0.001 0.000 0.276 282 A C 0.195 177.396 177.584 -0.639 0.000 0.995 282 A CA 0.128 51.842 52.037 -0.538 0.000 0.934 282 A CB -0.573 18.288 19.000 -0.230 0.000 1.191 282 A HN 1.947 nan 8.150 nan 0.000 0.511 283 G N -0.434 107.883 108.800 -0.805 0.000 2.685 283 G HA2 0.553 4.512 3.960 -0.001 0.000 0.387 283 G HA3 0.553 4.512 3.960 -0.001 0.000 0.387 283 G C 0.775 175.443 174.900 -0.386 0.000 1.324 283 G CA 0.321 45.192 45.100 -0.382 0.000 0.878 283 G HN 2.701 nan 8.290 nan 0.000 0.527 284 G N -0.624 108.145 108.800 -0.052 0.000 3.421 284 G HA2 0.383 4.342 3.960 -0.001 0.000 0.686 284 G HA3 0.383 4.342 3.960 -0.001 0.000 0.686 284 G C 0.451 175.495 174.900 0.241 0.000 1.056 284 G CA 0.623 45.751 45.100 0.046 0.000 0.891 284 G HN 2.124 nan 8.290 nan 0.000 0.514 285 D N 1.037 121.563 120.400 0.210 0.000 2.403 285 D HA -0.001 4.639 4.640 -0.001 0.000 0.227 285 D C 2.056 178.604 176.300 0.413 0.000 0.995 285 D CA 1.130 55.298 54.000 0.281 0.000 0.928 285 D CB -0.160 40.778 40.800 0.228 0.000 0.887 285 D HN 1.041 nan 8.370 nan 0.000 0.529 286 A N 1.027 124.040 122.820 0.322 0.000 1.948 286 A HA 0.229 4.549 4.320 -0.001 0.000 0.220 286 A C 1.502 179.361 177.584 0.459 0.000 1.177 286 A CA 1.757 53.887 52.037 0.155 0.000 0.636 286 A CB -0.882 18.070 19.000 -0.080 0.000 0.815 286 A HN 0.782 nan 8.150 nan 0.000 0.449 287 G N -1.877 107.246 108.800 0.539 0.000 2.612 287 G HA2 0.198 4.158 3.960 -0.001 0.000 0.686 287 G HA3 0.198 4.158 3.960 -0.001 0.000 0.686 287 G C -1.010 174.029 174.900 0.231 0.000 1.274 287 G CA 0.038 45.387 45.100 0.416 0.000 0.849 287 G HN 0.739 nan 8.290 nan 0.000 0.595 288 D N -0.242 120.011 120.400 -0.245 0.000 2.400 288 D HA 0.651 5.291 4.640 -0.001 0.000 0.272 288 D C 0.851 177.088 176.300 -0.105 0.000 1.220 288 D CA 0.555 54.350 54.000 -0.343 0.000 0.897 288 D CB 0.575 40.690 40.800 -1.142 0.000 1.134 288 D HN 1.046 nan 8.370 nan 0.000 0.507 289 A N 2.344 124.993 122.820 -0.285 0.000 2.278 289 A HA 0.132 4.452 4.320 -0.001 0.000 0.212 289 A C 0.898 178.565 177.584 0.138 0.000 1.213 289 A CA -0.063 51.794 52.037 -0.300 0.000 0.840 289 A CB -0.492 17.963 19.000 -0.908 0.000 0.866 289 A HN 0.476 nan 8.150 nan 0.000 0.489 290 F N -0.536 119.439 119.950 0.042 0.000 2.797 290 F HA 0.136 4.662 4.527 -0.001 0.000 0.302 290 F C 1.141 177.107 175.800 0.276 0.000 1.130 290 F CA 0.335 58.504 58.000 0.280 0.000 1.387 290 F CB 0.212 39.416 39.000 0.339 0.000 1.107 290 F HN 0.322 nan 8.300 nan 0.000 0.577 291 D N -0.186 120.420 120.400 0.343 0.000 2.559 291 D HA 0.369 5.009 4.640 -0.001 0.000 0.234 291 D C 0.646 177.025 176.300 0.132 0.000 1.226 291 D CA 0.578 54.720 54.000 0.235 0.000 0.830 291 D CB -0.073 40.856 40.800 0.215 0.000 1.028 291 D HN 0.207 nan 8.370 nan 0.000 0.492 292 G N 0.404 109.270 108.800 0.110 0.000 2.814 292 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.677 292 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.677 292 G C -0.812 174.165 174.900 0.129 0.000 1.429 292 G CA -0.481 44.660 45.100 0.069 0.000 0.868 292 G HN 0.281 nan 8.290 nan 0.000 0.553 293 F N 0.543 120.397 119.950 -0.161 0.000 2.670 293 F HA 0.456 4.982 4.527 -0.000 0.000 0.332 293 F C -0.631 174.937 175.800 -0.386 0.000 1.179 293 F CA -0.760 57.058 58.000 -0.304 0.000 1.076 293 F CB 1.770 40.501 39.000 -0.448 0.000 1.322 293 F HN 0.625 nan 8.300 nan 0.000 0.515 294 D N 4.475 124.569 120.400 -0.510 0.000 2.339 294 D HA 0.216 4.856 4.640 -0.001 0.000 0.256 294 D C 0.349 176.457 176.300 -0.320 0.000 1.214 294 D CA 0.404 54.219 54.000 -0.309 0.000 0.877 294 D CB 0.512 41.170 40.800 -0.236 0.000 1.111 294 D HN 0.361 nan 8.370 nan 0.000 0.478 295 F N 1.685 121.639 119.950 0.007 0.000 2.773 295 F HA 0.222 4.749 4.527 -0.001 0.000 0.304 295 F C 2.123 177.928 175.800 0.009 0.000 1.129 295 F CA 0.302 58.321 58.000 0.032 0.000 1.378 295 F CB 0.214 39.223 39.000 0.016 0.000 1.095 295 F HN 0.663 nan 8.300 nan 0.000 0.565 296 G N 0.238 109.108 108.800 0.117 0.000 2.396 296 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.242 296 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.242 296 G C 1.150 176.101 174.900 0.084 0.000 1.069 296 G CA 0.727 45.873 45.100 0.077 0.000 0.633 296 G HN 0.330 nan 8.290 nan 0.000 0.517 297 D N 0.912 121.379 120.400 0.112 0.000 2.220 297 D HA 0.232 4.872 4.640 -0.001 0.000 0.198 297 D C 0.900 177.242 176.300 0.069 0.000 1.001 297 D CA 1.997 56.043 54.000 0.077 0.000 0.875 297 D CB 0.004 40.836 40.800 0.053 0.000 0.921 297 D HN 0.742 nan 8.370 nan 0.000 0.454 298 D N -4.319 116.129 120.400 0.079 0.000 2.722 298 D HA 0.107 4.746 4.640 -0.001 0.000 0.231 298 D C -2.296 174.036 176.300 0.053 0.000 1.218 298 D CA -1.176 52.866 54.000 0.069 0.000 0.753 298 D CB 1.295 42.155 40.800 0.100 0.000 1.471 298 D HN -0.348 nan 8.370 nan 0.000 0.455 299 P HA -0.144 nan 4.420 nan 0.000 0.217 299 P C 0.661 177.951 177.300 -0.016 0.000 1.151 299 P CA 1.174 64.267 63.100 -0.012 0.000 0.849 299 P CB 0.158 31.840 31.700 -0.030 0.000 0.787 300 S N -1.151 114.548 115.700 -0.001 0.000 2.603 300 S HA -0.081 4.389 4.470 -0.001 0.000 0.229 300 S C 1.029 175.662 174.600 0.055 0.000 0.972 300 S CA 0.668 58.832 58.200 -0.059 0.000 0.935 300 S CB -0.969 62.190 63.200 -0.068 0.000 0.769 300 S HN 0.205 nan 8.310 nan 0.000 0.536 301 D N 1.350 121.820 120.400 0.116 0.000 2.400 301 D HA 0.029 4.669 4.640 -0.001 0.000 0.242 301 D C 1.360 177.742 176.300 0.136 0.000 1.077 301 D CA 0.831 54.941 54.000 0.185 0.000 0.943 301 D CB 0.065 40.974 40.800 0.183 0.000 0.882 301 D HN 0.439 nan 8.370 nan 0.000 0.529 302 K N -1.658 118.773 120.400 0.051 0.000 2.620 302 K HA 0.014 4.333 4.320 -0.001 0.000 0.208 302 K C 1.306 177.903 176.600 -0.004 0.000 1.582 302 K CA -0.238 56.056 56.287 0.011 0.000 1.083 302 K CB -0.014 32.459 32.500 -0.045 0.000 1.420 302 K HN -0.026 nan 8.250 nan 0.000 0.582 303 F N 1.178 120.986 119.950 -0.237 0.000 2.186 303 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 303 F C 1.053 176.690 175.800 -0.272 0.000 1.090 303 F CA 1.281 59.087 58.000 -0.322 0.000 1.307 303 F CB -0.040 38.649 39.000 -0.518 0.000 1.019 303 F HN -0.055 nan 8.300 nan 0.000 0.489 304 F N 0.817 120.603 119.950 -0.273 0.000 2.074 304 F HA -0.024 4.502 4.527 -0.001 0.000 0.290 304 F C 2.658 178.281 175.800 -0.295 0.000 1.118 304 F CA 1.592 59.375 58.000 -0.361 0.000 1.199 304 F CB -1.796 37.112 39.000 -0.153 0.000 1.012 304 F HN -0.067 nan 8.300 nan 0.000 0.472 305 T N -0.472 114.103 114.554 0.035 0.000 3.723 305 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 305 T C 0.487 175.031 174.700 -0.261 0.000 1.209 305 T CA 0.314 62.360 62.100 -0.089 0.000 0.988 305 T CB -1.743 67.175 68.868 0.084 0.000 0.962 305 T HN 0.223 nan 8.240 nan 0.000 0.587 306 S N -0.396 115.130 115.700 -0.290 0.000 2.554 306 S HA 0.405 4.875 4.470 -0.001 0.000 0.278 306 S C 0.139 174.455 174.600 -0.475 0.000 1.242 306 S CA -0.823 57.221 58.200 -0.262 0.000 1.051 306 S CB 1.043 64.144 63.200 -0.165 0.000 0.986 306 S HN 0.542 nan 8.310 nan 0.000 0.502 307 H N 0.802 119.684 119.070 -0.314 0.000 2.740 307 H HA 0.329 4.885 4.556 -0.001 0.000 0.265 307 H C 0.244 175.199 175.328 -0.622 0.000 0.978 307 H CA -0.113 55.601 56.048 -0.558 0.000 1.198 307 H CB 0.082 29.129 29.762 -1.192 0.000 1.467 307 H HN 0.633 nan 8.280 nan 0.000 0.511 308 N N 0.873 119.339 118.700 -0.390 0.000 2.442 308 N HA 0.168 4.908 4.740 -0.001 0.000 0.265 308 N C 1.161 176.420 175.510 -0.418 0.000 1.138 308 N CA 1.086 53.776 53.050 -0.600 0.000 0.956 308 N CB 0.539 38.608 38.487 -0.697 0.000 1.067 308 N HN 0.514 nan 8.380 nan 0.000 0.474 309 G N 3.130 111.682 108.800 -0.413 0.000 2.199 309 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.254 309 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.254 309 G C -0.081 174.745 174.900 -0.122 0.000 0.982 309 G CA 0.096 45.059 45.100 -0.229 0.000 0.632 309 G HN 0.534 nan 8.290 nan 0.000 0.529 310 M N 2.167 121.693 119.600 -0.124 0.000 2.156 310 M HA 0.303 4.783 4.480 -0.001 0.000 0.345 310 M C 1.038 177.484 176.300 0.243 0.000 1.398 310 M CA -0.283 55.029 55.300 0.020 0.000 1.148 310 M CB 0.387 32.986 32.600 -0.002 0.000 1.663 310 M HN 0.379 nan 8.290 nan 0.000 0.464 311 Q N 0.974 120.914 119.800 0.234 0.000 2.624 311 Q HA 0.063 4.403 4.340 -0.001 0.000 0.256 311 Q C -0.646 175.624 176.000 0.450 0.000 1.119 311 Q CA 0.426 56.438 55.803 0.348 0.000 0.995 311 Q CB 0.419 29.277 28.738 0.200 0.000 1.318 311 Q HN 0.460 nan 8.270 nan 0.000 0.534 312 F N 0.629 120.695 119.950 0.194 0.000 2.424 312 F HA 0.129 4.655 4.527 -0.001 0.000 0.356 312 F C -0.369 175.515 175.800 0.141 0.000 1.110 312 F CA -0.271 57.713 58.000 -0.026 0.000 1.161 312 F CB 0.927 39.793 39.000 -0.223 0.000 1.115 312 F HN 0.214 nan 8.300 nan 0.000 0.507 313 S N 4.082 119.550 115.700 -0.387 0.000 2.505 313 S HA 0.230 4.699 4.470 -0.001 0.000 0.280 313 S C 0.163 174.559 174.600 -0.339 0.000 1.197 313 S CA -0.784 57.291 58.200 -0.208 0.000 1.138 313 S CB 0.221 63.363 63.200 -0.097 0.000 1.010 313 S HN 0.765 nan 8.310 nan 0.000 0.480 314 T N 0.506 115.019 114.554 -0.068 0.000 2.667 314 T HA 0.091 4.440 4.350 -0.001 0.000 0.305 314 T C 1.412 176.210 174.700 0.164 0.000 1.022 314 T CA -0.629 61.518 62.100 0.078 0.000 0.995 314 T CB 0.344 69.495 68.868 0.471 0.000 1.026 314 T HN 0.734 nan 8.240 nan 0.000 0.527 315 W N 1.782 123.100 121.300 0.031 0.000 2.402 315 W HA 0.028 4.688 4.660 -0.000 0.000 0.286 315 W C -0.302 176.238 176.519 0.035 0.000 1.221 315 W CA 1.270 58.629 57.345 0.023 0.000 1.257 315 W CB -1.007 28.472 29.460 0.031 0.000 1.120 315 W HN 0.702 nan 8.180 nan 0.000 0.551 316 D N 0.175 120.482 120.400 -0.155 0.000 2.634 316 D HA 0.214 4.853 4.640 -0.001 0.000 0.318 316 D C -0.750 175.503 176.300 -0.077 0.000 1.226 316 D CA -0.523 53.271 54.000 -0.343 0.000 0.899 316 D CB -1.062 39.523 40.800 -0.358 0.000 1.025 316 D HN 0.299 nan 8.370 nan 0.000 0.501 317 N N 1.448 120.097 118.700 -0.086 0.000 4.961 317 N HA -0.075 4.664 4.740 -0.001 0.000 0.125 317 N C -2.159 173.314 175.510 -0.063 0.000 1.212 317 N CA -0.425 52.549 53.050 -0.126 0.000 1.491 317 N CB -0.031 38.309 38.487 -0.244 0.000 1.596 317 N HN 0.344 nan 8.380 nan 0.000 0.895 318 D N 0.760 121.120 120.400 -0.068 0.000 2.163 318 D HA 0.401 5.040 4.640 -0.001 0.000 0.248 318 D C -0.205 176.078 176.300 -0.028 0.000 1.035 318 D CA -0.370 53.614 54.000 -0.028 0.000 0.872 318 D CB 1.076 41.871 40.800 -0.009 0.000 1.183 318 D HN 0.345 nan 8.370 nan 0.000 0.445 319 N N 0.767 119.472 118.700 0.008 0.000 2.365 319 N HA 0.129 4.869 4.740 -0.001 0.000 0.257 319 N C -0.888 174.646 175.510 0.039 0.000 1.287 319 N CA -0.552 52.507 53.050 0.015 0.000 0.882 319 N CB 0.419 38.926 38.487 0.034 0.000 1.250 319 N HN 0.487 nan 8.380 nan 0.000 0.507 320 D N 0.522 120.946 120.400 0.041 0.000 2.315 320 D HA 0.114 4.753 4.640 -0.001 0.000 0.275 320 D C 0.123 176.448 176.300 0.040 0.000 1.218 320 D CA -0.033 53.997 54.000 0.050 0.000 1.040 320 D CB 0.628 41.464 40.800 0.060 0.000 1.123 320 D HN -0.209 nan 8.370 nan 0.000 0.541 321 K N -0.668 119.756 120.400 0.040 0.000 3.163 321 K HA 0.282 4.601 4.320 -0.001 0.000 0.186 321 K C -1.063 175.532 176.600 -0.008 0.000 1.111 321 K CA -0.580 55.718 56.287 0.019 0.000 0.918 321 K CB -0.023 32.497 32.500 0.033 0.000 1.059 321 K HN 0.345 nan 8.250 nan 0.000 0.558 322 F N 0.825 120.691 119.950 -0.139 0.000 2.654 322 F HA 0.298 4.825 4.527 -0.001 0.000 0.334 322 F C 0.973 176.701 175.800 -0.119 0.000 1.078 322 F CA -0.953 56.942 58.000 -0.176 0.000 0.986 322 F CB 1.449 40.364 39.000 -0.142 0.000 1.362 322 F HN -0.036 nan 8.300 nan 0.000 0.498 323 E N 1.203 120.479 120.200 -1.540 0.000 2.515 323 E HA 0.214 4.564 4.350 -0.001 0.000 0.201 323 E C 0.653 176.944 176.600 -0.515 0.000 1.071 323 E CA 0.820 56.652 56.400 -0.947 0.000 0.880 323 E CB -0.357 28.732 29.700 -1.018 0.000 0.828 323 E HN 0.761 nan 8.360 nan 0.000 0.540 324 G N 0.842 109.546 108.800 -0.159 0.000 2.474 324 G HA2 0.039 3.999 3.960 -0.001 0.000 0.234 324 G HA3 0.039 3.999 3.960 -0.001 0.000 0.234 324 G C -1.406 173.734 174.900 0.400 0.000 1.204 324 G CA -0.833 44.398 45.100 0.218 0.000 0.939 324 G HN 0.098 nan 8.290 nan 0.000 0.491 325 N N 0.247 119.077 118.700 0.217 0.000 2.469 325 N HA 0.225 4.965 4.740 -0.001 0.000 0.239 325 N C 1.193 176.696 175.510 -0.011 0.000 1.053 325 N CA -0.471 52.628 53.050 0.081 0.000 0.937 325 N CB 0.669 39.156 38.487 -0.001 0.000 1.163 325 N HN 0.404 nan 8.380 nan 0.000 0.509 326 c N 3.198 121.729 118.600 -0.115 0.000 2.413 326 c HA -0.198 4.371 4.570 -0.001 0.000 0.278 326 c C 2.677 176.710 174.090 -0.096 0.000 1.224 326 c CA 1.389 57.541 56.329 -0.295 0.000 1.732 326 c CB -1.218 41.143 42.510 -0.248 0.000 2.050 326 c HN 0.944 nan 8.230 nan 0.000 0.463 327 A N 0.499 123.310 122.820 -0.015 0.000 1.891 327 A HA -0.365 3.954 4.320 -0.001 0.000 0.221 327 A C 2.095 179.739 177.584 0.099 0.000 1.394 327 A CA 2.580 54.647 52.037 0.049 0.000 0.730 327 A CB -1.310 17.703 19.000 0.021 0.000 0.845 327 A HN 0.673 nan 8.150 nan 0.000 0.471 328 E N -0.997 119.286 120.200 0.139 0.000 2.136 328 E HA -0.338 4.012 4.350 -0.001 0.000 0.208 328 E C 2.178 178.871 176.600 0.155 0.000 1.035 328 E CA 2.105 58.643 56.400 0.230 0.000 0.838 328 E CB -0.418 29.371 29.700 0.149 0.000 0.748 328 E HN 0.612 nan 8.360 nan 0.000 0.459 329 Q N 0.969 120.806 119.800 0.062 0.000 1.978 329 Q HA -0.214 4.126 4.340 -0.001 0.000 0.211 329 Q C 1.433 177.478 176.000 0.074 0.000 1.013 329 Q CA 2.555 58.381 55.803 0.038 0.000 0.869 329 Q CB -0.572 28.130 28.738 -0.060 0.000 0.953 329 Q HN 0.469 nan 8.270 nan 0.000 0.415 330 D N -1.269 119.183 120.400 0.086 0.000 2.319 330 D HA 0.158 4.798 4.640 -0.001 0.000 0.230 330 D C 0.260 176.628 176.300 0.114 0.000 1.094 330 D CA 0.650 54.722 54.000 0.119 0.000 0.856 330 D CB -0.643 40.264 40.800 0.177 0.000 0.915 330 D HN 0.422 nan 8.370 nan 0.000 0.517 331 G N 0.521 109.393 108.800 0.120 0.000 3.129 331 G HA2 0.117 4.076 3.960 -0.001 0.000 0.304 331 G HA3 0.117 4.076 3.960 -0.001 0.000 0.304 331 G C -0.050 174.904 174.900 0.089 0.000 0.679 331 G CA 0.353 45.519 45.100 0.111 0.000 0.812 331 G HN 1.280 nan 8.290 nan 0.000 0.409 332 S N 0.553 116.320 115.700 0.111 0.000 2.684 332 S HA 0.702 5.171 4.470 -0.001 0.000 0.268 332 S C -0.233 174.398 174.600 0.052 0.000 0.982 332 S CA -0.074 58.174 58.200 0.080 0.000 0.949 332 S CB 0.751 63.975 63.200 0.040 0.000 1.213 332 S HN 2.450 nan 8.310 nan 0.000 0.468 333 G N 0.664 109.414 108.800 -0.083 0.000 3.164 333 G HA2 0.550 4.510 3.960 -0.001 0.000 0.312 333 G HA3 0.550 4.510 3.960 -0.001 0.000 0.312 333 G C -1.162 173.255 174.900 -0.805 0.000 1.530 333 G CA -0.393 44.344 45.100 -0.605 0.000 1.079 333 G HN 0.898 nan 8.290 nan 0.000 0.527 334 W N 4.105 124.876 121.300 -0.882 0.000 3.259 334 W HA 0.330 4.990 4.660 -0.001 0.000 0.331 334 W C -0.928 175.421 176.519 -0.284 0.000 1.144 334 W CA -2.019 55.087 57.345 -0.400 0.000 1.227 334 W CB 1.086 30.628 29.460 0.138 0.000 1.371 334 W HN 0.416 nan 8.180 nan 0.000 0.491 335 W N 7.111 128.319 121.300 -0.153 0.000 2.816 335 W HA -0.150 4.510 4.660 -0.000 0.000 0.444 335 W C 0.387 177.003 176.519 0.162 0.000 0.974 335 W CA 0.693 58.047 57.345 0.014 0.000 1.223 335 W CB -0.489 28.919 29.460 -0.087 0.000 1.209 335 W HN 0.063 nan 8.180 nan 0.000 0.585 336 M N 1.742 121.493 119.600 0.252 0.000 2.267 336 M HA 0.223 4.703 4.480 -0.001 0.000 0.303 336 M C 0.819 177.183 176.300 0.107 0.000 1.164 336 M CA 0.120 55.546 55.300 0.210 0.000 1.060 336 M CB 1.021 33.676 32.600 0.091 0.000 1.455 336 M HN 0.324 nan 8.290 nan 0.000 0.483 337 N N 0.236 118.964 118.700 0.046 0.000 3.680 337 N HA 0.248 4.988 4.740 -0.001 0.000 0.336 337 N C -1.398 174.093 175.510 -0.031 0.000 1.502 337 N CA -0.361 52.683 53.050 -0.010 0.000 0.658 337 N CB 1.043 39.484 38.487 -0.077 0.000 3.070 337 N HN 0.542 nan 8.380 nan 0.000 0.554 338 K N 1.187 121.536 120.400 -0.085 0.000 2.901 338 K HA 0.435 4.755 4.320 -0.001 0.000 0.199 338 K C -0.400 176.096 176.600 -0.173 0.000 1.140 338 K CA -0.461 55.710 56.287 -0.194 0.000 1.030 338 K CB -0.368 31.746 32.500 -0.644 0.000 1.437 338 K HN 0.458 nan 8.250 nan 0.000 0.552 339 c N -0.323 118.176 118.600 -0.169 0.000 3.293 339 c HA 0.356 4.925 4.570 -0.001 0.000 0.172 339 c C 0.599 174.666 174.090 -0.038 0.000 2.421 339 c CA -0.023 56.218 56.329 -0.147 0.000 1.097 339 c CB -0.125 42.246 42.510 -0.232 0.000 1.442 339 c HN 0.879 nan 8.230 nan 0.000 0.708 340 H N -1.109 117.901 119.070 -0.100 0.000 2.960 340 H HA 0.763 5.319 4.556 -0.001 0.000 0.303 340 H C -0.968 174.430 175.328 0.117 0.000 1.412 340 H CA -0.266 55.791 56.048 0.016 0.000 1.227 340 H CB 1.378 31.167 29.762 0.046 0.000 1.912 340 H HN 0.485 nan 8.280 nan 0.000 0.583 341 A N 0.211 123.330 122.820 0.500 0.000 2.664 341 A HA 0.600 4.919 4.320 -0.001 0.000 0.300 341 A C -0.120 177.623 177.584 0.266 0.000 1.210 341 A CA -0.011 52.243 52.037 0.363 0.000 0.863 341 A CB -0.285 18.881 19.000 0.276 0.000 1.464 341 A HN 1.931 nan 8.150 nan 0.000 0.438 342 G N 1.411 110.342 108.800 0.218 0.000 2.949 342 G HA2 0.115 4.075 3.960 -0.001 0.000 0.658 342 G HA3 0.115 4.075 3.960 -0.001 0.000 0.658 342 G C -0.972 173.885 174.900 -0.072 0.000 1.194 342 G CA -0.434 44.787 45.100 0.202 0.000 1.204 342 G HN 1.079 nan 8.290 nan 0.000 0.524 343 H N 2.532 121.449 119.070 -0.255 0.000 2.762 343 H HA 0.437 4.992 4.556 -0.000 0.000 0.310 343 H C 1.213 176.269 175.328 -0.453 0.000 1.004 343 H CA -0.929 54.602 56.048 -0.862 0.000 1.267 343 H CB 1.003 30.373 29.762 -0.653 0.000 1.437 343 H HN 0.328 nan 8.280 nan 0.000 0.498 344 L N 2.890 123.856 121.223 -0.428 0.000 2.616 344 L HA 0.128 4.468 4.340 -0.001 0.000 0.229 344 L C 0.857 177.711 176.870 -0.027 0.000 1.110 344 L CA 0.183 55.075 54.840 0.087 0.000 0.884 344 L CB 0.134 42.511 42.059 0.530 0.000 1.115 344 L HN 0.484 nan 8.230 nan 0.000 0.481 345 N N 0.262 118.892 118.700 -0.118 0.000 2.205 345 N HA 0.122 4.862 4.740 -0.001 0.000 0.201 345 N C 0.752 176.030 175.510 -0.387 0.000 1.128 345 N CA 0.151 53.082 53.050 -0.198 0.000 0.867 345 N CB 0.771 39.359 38.487 0.169 0.000 0.996 345 N HN 0.201 nan 8.380 nan 0.000 0.503 346 G N -0.683 107.703 108.800 -0.690 0.000 2.543 346 G HA2 0.285 4.245 3.960 -0.001 0.000 0.267 346 G HA3 0.285 4.245 3.960 -0.001 0.000 0.267 346 G C -0.452 174.324 174.900 -0.207 0.000 1.406 346 G CA -0.447 44.318 45.100 -0.558 0.000 1.048 346 G HN -0.029 nan 8.290 nan 0.000 0.548 347 V N 0.652 120.454 119.914 -0.186 0.000 2.442 347 V HA -0.062 4.058 4.120 -0.001 0.000 0.272 347 V C -0.111 175.818 176.094 -0.276 0.000 0.989 347 V CA 0.019 62.133 62.300 -0.310 0.000 1.123 347 V CB -0.853 30.604 31.823 -0.611 0.000 1.008 347 V HN 0.443 nan 8.190 nan 0.000 0.469 348 Y N 7.037 127.207 120.300 -0.216 0.000 2.576 348 Y HA 0.267 4.817 4.550 -0.000 0.000 0.348 348 Y C 0.194 176.071 175.900 -0.038 0.000 1.212 348 Y CA -0.641 57.437 58.100 -0.037 0.000 1.683 348 Y CB -0.554 37.930 38.460 0.041 0.000 1.484 348 Y HN 0.577 nan 8.280 nan 0.000 0.477 349 Y N 2.788 123.091 120.300 0.004 0.000 2.346 349 Y HA 0.159 4.709 4.550 -0.000 0.000 0.330 349 Y C 0.678 176.533 175.900 -0.076 0.000 1.178 349 Y CA -0.171 57.920 58.100 -0.014 0.000 1.331 349 Y CB 0.525 38.938 38.460 -0.078 0.000 1.253 349 Y HN 0.421 nan 8.280 nan 0.000 0.529 350 Q N 0.907 120.758 119.800 0.086 0.000 2.327 350 Q HA 0.335 4.675 4.340 -0.001 0.000 0.254 350 Q C 1.034 176.621 176.000 -0.688 0.000 0.952 350 Q CA 0.983 56.703 55.803 -0.137 0.000 0.884 350 Q CB 0.861 29.615 28.738 0.027 0.000 1.224 350 Q HN 0.901 nan 8.270 nan 0.000 0.422 351 G N 1.924 109.917 108.800 -1.345 0.000 2.200 351 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.268 351 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.268 351 G C 0.802 174.663 174.900 -1.731 0.000 0.986 351 G CA 0.663 44.989 45.100 -1.290 0.000 0.677 351 G HN 1.346 nan 8.290 nan 0.000 0.532 352 G N -0.620 106.979 108.800 -2.001 0.000 2.591 352 G HA2 0.076 4.036 3.960 -0.001 0.000 0.298 352 G HA3 0.076 4.036 3.960 -0.001 0.000 0.298 352 G C 1.099 175.726 174.900 -0.455 0.000 1.195 352 G CA 2.366 46.856 45.100 -1.016 0.000 0.989 352 G HN 2.563 nan 8.290 nan 0.000 0.551 353 T N -0.529 113.823 114.554 -0.338 0.000 2.270 353 T HA 0.079 4.429 4.350 -0.001 0.000 0.316 353 T C 0.137 174.781 174.700 -0.093 0.000 1.081 353 T CA 1.892 63.956 62.100 -0.060 0.000 3.303 353 T CB -1.317 67.556 68.868 0.008 0.000 0.833 353 T HN 2.049 nan 8.240 nan 0.000 0.294 354 Y N 1.578 121.727 120.300 -0.251 0.000 2.565 354 Y HA 0.828 5.378 4.550 -0.000 0.000 0.325 354 Y C 0.557 176.379 175.900 -0.131 0.000 1.221 354 Y CA -1.015 56.838 58.100 -0.411 0.000 1.316 354 Y CB 0.854 38.655 38.460 -1.098 0.000 1.404 354 Y HN 0.744 nan 8.280 nan 0.000 0.527 355 S N -0.200 115.469 115.700 -0.053 0.000 3.206 355 S HA 0.376 4.845 4.470 -0.001 0.000 0.261 355 S C 0.281 174.919 174.600 0.063 0.000 1.020 355 S CA -0.681 57.434 58.200 -0.141 0.000 1.078 355 S CB 0.846 63.967 63.200 -0.133 0.000 1.301 355 S HN 0.748 nan 8.310 nan 0.000 0.677 356 K N -0.039 120.374 120.400 0.022 0.000 2.397 356 K HA 0.436 4.756 4.320 -0.001 0.000 0.202 356 K C 1.090 177.734 176.600 0.074 0.000 1.022 356 K CA 0.301 56.642 56.287 0.090 0.000 1.141 356 K CB -0.141 32.383 32.500 0.040 0.000 0.857 356 K HN 0.594 nan 8.250 nan 0.000 0.514 357 A N 0.255 123.122 122.820 0.078 0.000 1.963 357 A HA -0.015 4.305 4.320 -0.001 0.000 0.207 357 A C 1.719 179.368 177.584 0.108 0.000 1.243 357 A CA 0.782 52.859 52.037 0.067 0.000 0.728 357 A CB -0.141 18.881 19.000 0.038 0.000 0.895 357 A HN 0.324 nan 8.150 nan 0.000 0.467 358 S N 0.717 116.519 115.700 0.169 0.000 2.603 358 S HA 0.014 4.483 4.470 -0.001 0.000 0.220 358 S C 0.859 175.600 174.600 0.235 0.000 0.967 358 S CA 0.682 59.018 58.200 0.226 0.000 0.920 358 S CB -1.365 62.055 63.200 0.367 0.000 0.773 358 S HN 0.676 nan 8.310 nan 0.000 0.529 359 T N 0.861 115.546 114.554 0.218 0.000 2.750 359 T HA 0.339 4.689 4.350 -0.001 0.000 0.286 359 T C -1.778 172.980 174.700 0.096 0.000 0.911 359 T CA -1.396 60.817 62.100 0.189 0.000 1.130 359 T CB 0.736 69.708 68.868 0.173 0.000 0.873 359 T HN -0.004 nan 8.240 nan 0.000 0.536 360 P HA -0.094 nan 4.420 nan 0.000 0.199 360 P C 1.224 178.533 177.300 0.016 0.000 1.085 360 P CA 1.007 64.137 63.100 0.049 0.000 0.924 360 P CB 0.024 31.755 31.700 0.051 0.000 0.736 361 N N -1.818 116.884 118.700 0.004 0.000 2.381 361 N HA 0.054 4.793 4.740 -0.001 0.000 0.182 361 N C 1.349 176.770 175.510 -0.148 0.000 1.025 361 N CA 1.666 54.691 53.050 -0.042 0.000 0.888 361 N CB -0.360 38.118 38.487 -0.015 0.000 0.965 361 N HN 0.413 nan 8.380 nan 0.000 0.438 362 G N -2.742 105.969 108.800 -0.147 0.000 2.813 362 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.194 362 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.194 362 G C -0.406 174.329 174.900 -0.274 0.000 1.010 362 G CA -0.521 44.409 45.100 -0.285 0.000 0.771 362 G HN 0.153 nan 8.290 nan 0.000 0.485 363 Y N 2.019 122.357 120.300 0.063 0.000 2.618 363 Y HA 0.554 5.104 4.550 -0.001 0.000 0.326 363 Y C 0.609 176.566 175.900 0.095 0.000 1.168 363 Y CA -1.336 56.787 58.100 0.038 0.000 1.269 363 Y CB 0.300 38.729 38.460 -0.051 0.000 1.388 363 Y HN 0.207 nan 8.280 nan 0.000 0.528 364 D N 0.137 120.675 120.400 0.230 0.000 2.506 364 D HA -0.070 4.570 4.640 -0.001 0.000 0.234 364 D C -0.191 176.268 176.300 0.264 0.000 1.143 364 D CA 0.653 54.793 54.000 0.234 0.000 0.871 364 D CB 0.442 41.179 40.800 -0.104 0.000 1.190 364 D HN 0.923 nan 8.370 nan 0.000 0.459 365 N N 0.778 119.663 118.700 0.309 0.000 1.895 365 N HA 0.071 4.811 4.740 -0.001 0.000 0.243 365 N C 1.165 176.802 175.510 0.211 0.000 1.350 365 N CA -0.273 52.943 53.050 0.276 0.000 0.789 365 N CB -0.484 38.093 38.487 0.149 0.000 1.195 365 N HN 0.439 nan 8.380 nan 0.000 0.489 366 G N 1.715 110.482 108.800 -0.055 0.000 2.680 366 G HA2 0.188 4.147 3.960 -0.001 0.000 0.274 366 G HA3 0.188 4.147 3.960 -0.001 0.000 0.274 366 G C 0.225 175.270 174.900 0.242 0.000 1.292 366 G CA -0.323 44.810 45.100 0.055 0.000 1.007 366 G HN 0.245 nan 8.290 nan 0.000 0.578 367 I N 1.379 122.101 120.570 0.253 0.000 2.571 367 I HA 0.153 4.323 4.170 -0.001 0.000 0.282 367 I C 0.916 177.213 176.117 0.299 0.000 1.085 367 I CA 0.045 61.455 61.300 0.183 0.000 1.677 367 I CB -1.042 37.008 38.000 0.083 0.000 1.460 367 I HN 0.292 nan 8.210 nan 0.000 0.693 368 I N -0.698 120.088 120.570 0.359 0.000 3.110 368 I HA 0.453 4.622 4.170 -0.001 0.000 0.314 368 I C -0.609 175.791 176.117 0.472 0.000 1.020 368 I CA -0.415 61.129 61.300 0.406 0.000 1.169 368 I CB 1.988 40.181 38.000 0.321 0.000 1.437 368 I HN 0.438 nan 8.210 nan 0.000 0.595 369 W N 3.636 125.059 121.300 0.206 0.000 2.300 369 W HA 0.345 5.005 4.660 -0.001 0.000 0.283 369 W C -0.054 176.496 176.519 0.052 0.000 1.064 369 W CA -0.281 57.156 57.345 0.154 0.000 0.957 369 W CB 0.901 30.462 29.460 0.169 0.000 0.754 369 W HN 0.899 nan 8.180 nan 0.000 0.247 370 A N 2.400 125.120 122.820 -0.167 0.000 2.093 370 A HA -0.237 4.082 4.320 -0.001 0.000 0.222 370 A C 1.711 178.783 177.584 -0.854 0.000 1.162 370 A CA 2.638 54.257 52.037 -0.697 0.000 0.655 370 A CB -0.635 17.458 19.000 -1.512 0.000 0.805 370 A HN 0.740 nan 8.150 nan 0.000 0.461 371 T N -7.051 107.239 114.554 -0.439 0.000 3.330 371 T HA 0.286 4.636 4.350 -0.001 0.000 0.249 371 T C 0.360 175.378 174.700 0.530 0.000 0.980 371 T CA 0.352 62.464 62.100 0.019 0.000 0.920 371 T CB -0.287 68.610 68.868 0.049 0.000 1.065 371 T HN 0.601 nan 8.240 nan 0.000 0.588 372 W N 0.472 121.930 121.300 0.263 0.000 5.465 372 W HA 0.350 5.009 4.660 -0.001 0.000 0.160 372 W C -0.864 175.723 176.519 0.113 0.000 1.373 372 W CA -0.105 57.371 57.345 0.219 0.000 1.891 372 W CB 0.707 30.311 29.460 0.240 0.000 0.552 372 W HN -0.095 nan 8.180 nan 0.000 1.112 373 K N 0.056 120.687 120.400 0.384 0.000 2.433 373 K HA 0.459 4.779 4.320 -0.001 0.000 0.252 373 K C 0.418 177.145 176.600 0.213 0.000 1.015 373 K CA 0.110 56.514 56.287 0.195 0.000 0.860 373 K CB 0.817 33.464 32.500 0.244 0.000 1.359 373 K HN 0.002 nan 8.250 nan 0.000 0.452 374 T N -1.428 113.252 114.554 0.211 0.000 3.141 374 T HA 0.036 4.386 4.350 -0.001 0.000 0.391 374 T C 0.988 175.772 174.700 0.141 0.000 1.170 374 T CA 0.108 62.333 62.100 0.209 0.000 1.054 374 T CB 0.219 69.266 68.868 0.297 0.000 1.487 374 T HN 0.702 nan 8.240 nan 0.000 0.530 375 R N -0.659 119.738 120.500 -0.171 0.000 2.515 375 R HA 0.184 4.524 4.340 -0.001 0.000 0.294 375 R C 0.504 176.391 176.300 -0.689 0.000 1.021 375 R CA -0.423 55.402 56.100 -0.459 0.000 1.081 375 R CB -0.053 29.687 30.300 -0.933 0.000 1.263 375 R HN 0.714 nan 8.270 nan 0.000 0.557 376 W N -0.700 120.551 121.300 -0.081 0.000 2.977 376 W HA 0.165 4.825 4.660 -0.001 0.000 0.236 376 W C -0.201 176.313 176.519 -0.007 0.000 1.053 376 W CA -0.695 56.380 57.345 -0.449 0.000 1.375 376 W CB -0.145 29.048 29.460 -0.445 0.000 0.814 376 W HN -0.051 nan 8.180 nan 0.000 0.713 377 Y N 3.061 123.521 120.300 0.267 0.000 2.537 377 Y HA 0.196 4.745 4.550 -0.000 0.000 0.339 377 Y C 0.548 176.666 175.900 0.362 0.000 1.066 377 Y CA 0.570 58.836 58.100 0.276 0.000 1.357 377 Y CB 0.708 39.329 38.460 0.269 0.000 1.175 377 Y HN -0.324 nan 8.280 nan 0.000 0.525 378 S N 8.417 124.162 115.700 0.075 0.000 2.422 378 S HA 0.381 4.851 4.470 -0.001 0.000 0.298 378 S C -0.065 174.665 174.600 0.216 0.000 1.118 378 S CA -1.158 57.167 58.200 0.209 0.000 1.083 378 S CB -0.159 63.208 63.200 0.278 0.000 0.971 378 S HN 0.674 nan 8.310 nan 0.000 0.478 379 M N 4.297 124.025 119.600 0.213 0.000 2.247 379 M HA 0.050 4.530 4.480 -0.001 0.000 0.318 379 M C 1.399 177.582 176.300 -0.194 0.000 1.054 379 M CA 0.520 55.893 55.300 0.121 0.000 1.117 379 M CB -0.068 32.564 32.600 0.054 0.000 1.515 379 M HN 0.754 nan 8.290 nan 0.000 0.442 380 K N 1.445 121.416 120.400 -0.715 0.000 2.141 380 K HA 0.085 4.405 4.320 -0.001 0.000 0.202 380 K C 0.350 176.648 176.600 -0.504 0.000 1.045 380 K CA 0.862 56.367 56.287 -1.303 0.000 0.971 380 K CB 0.592 31.866 32.500 -2.044 0.000 0.795 380 K HN 0.518 nan 8.250 nan 0.000 0.459 381 K N -0.069 120.136 120.400 -0.325 0.000 2.280 381 K HA 0.361 4.681 4.320 -0.001 0.000 0.234 381 K C -1.075 175.439 176.600 -0.143 0.000 1.028 381 K CA -0.690 55.508 56.287 -0.150 0.000 0.882 381 K CB 2.117 34.529 32.500 -0.146 0.000 1.194 381 K HN -0.117 nan 8.250 nan 0.000 0.458 382 T N 0.027 114.511 114.554 -0.118 0.000 3.230 382 T HA 0.198 4.548 4.350 -0.001 0.000 0.390 382 T C -1.786 172.824 174.700 -0.151 0.000 1.761 382 T CA -0.632 61.374 62.100 -0.156 0.000 1.129 382 T CB 1.549 70.350 68.868 -0.110 0.000 1.583 382 T HN 0.715 nan 8.240 nan 0.000 0.480 383 T N 2.257 116.681 114.554 -0.217 0.000 2.830 383 T HA 0.724 5.073 4.350 -0.001 0.000 0.322 383 T C -1.928 172.545 174.700 -0.378 0.000 1.501 383 T CA -0.641 61.298 62.100 -0.268 0.000 1.036 383 T CB 1.367 70.099 68.868 -0.227 0.000 1.379 383 T HN 0.575 nan 8.240 nan 0.000 0.493 384 M N 4.257 123.501 119.600 -0.593 0.000 2.037 384 M HA 0.341 4.821 4.480 -0.001 0.000 0.255 384 M C -0.706 175.012 176.300 -0.970 0.000 0.914 384 M CA -0.791 54.026 55.300 -0.806 0.000 0.986 384 M CB 1.631 33.563 32.600 -1.112 0.000 1.947 384 M HN 0.592 nan 8.290 nan 0.000 0.419 385 K N 2.739 122.833 120.400 -0.511 0.000 2.123 385 K HA 0.895 5.215 4.320 -0.001 0.000 0.248 385 K C -0.446 176.098 176.600 -0.092 0.000 0.969 385 K CA -0.863 55.238 56.287 -0.310 0.000 0.882 385 K CB 2.137 34.447 32.500 -0.317 0.000 1.080 385 K HN 0.680 nan 8.250 nan 0.000 0.441 386 I N -1.258 119.330 120.570 0.031 0.000 3.573 386 I HA 0.748 4.918 4.170 -0.001 0.000 0.285 386 I C -0.536 175.736 176.117 0.259 0.000 1.203 386 I CA -1.424 59.912 61.300 0.059 0.000 1.033 386 I CB 1.578 39.494 38.000 -0.140 0.000 1.348 386 I HN 0.869 nan 8.210 nan 0.000 0.525 387 I N -0.119 120.593 120.570 0.237 0.000 2.462 387 I HA 0.192 4.362 4.170 -0.001 0.000 0.307 387 I C -2.947 173.126 176.117 -0.072 0.000 2.026 387 I CA -1.041 60.303 61.300 0.075 0.000 0.950 387 I CB 2.138 40.009 38.000 -0.215 0.000 1.615 387 I HN 0.399 nan 8.210 nan 0.000 0.603 388 P HA 0.091 nan 4.420 nan 0.000 0.260 388 P C 0.416 177.553 177.300 -0.272 0.000 1.207 388 P CA 0.235 62.992 63.100 -0.571 0.000 0.780 388 P CB 0.045 31.428 31.700 -0.528 0.000 0.789 389 F N 5.311 125.099 119.950 -0.270 0.000 2.076 389 F HA -0.372 4.155 4.527 -0.001 0.000 0.285 389 F C 1.336 177.051 175.800 -0.140 0.000 1.083 389 F CA 2.271 60.182 58.000 -0.147 0.000 1.294 389 F CB -0.784 38.165 39.000 -0.086 0.000 0.947 389 F HN 0.362 nan 8.300 nan 0.000 0.501 390 N N 0.928 119.398 118.700 -0.383 0.000 3.063 390 N HA -0.045 4.695 4.740 -0.001 0.000 0.327 390 N C 0.527 175.791 175.510 -0.410 0.000 1.225 390 N CA 0.400 53.173 53.050 -0.461 0.000 1.184 390 N CB -0.142 38.237 38.487 -0.181 0.000 1.438 390 N HN 0.457 nan 8.380 nan 0.000 0.555 391 R N -0.843 119.362 120.500 -0.493 0.000 2.580 391 R HA 0.271 4.610 4.340 -0.001 0.000 0.285 391 R C 1.334 177.420 176.300 -0.357 0.000 0.947 391 R CA -0.221 55.641 56.100 -0.397 0.000 1.102 391 R CB -0.335 29.697 30.300 -0.446 0.000 1.696 391 R HN 0.288 nan 8.270 nan 0.000 0.506 392 L N -0.047 120.932 121.223 -0.408 0.000 2.376 392 L HA 0.116 4.455 4.340 -0.001 0.000 0.219 392 L C -0.110 176.638 176.870 -0.204 0.000 1.133 392 L CA 1.511 56.192 54.840 -0.266 0.000 0.816 392 L CB 0.422 42.324 42.059 -0.260 0.000 0.933 392 L HN 0.034 nan 8.230 nan 0.000 0.449 393 T N -1.235 113.175 114.554 -0.240 0.000 3.714 393 T HA 0.130 4.480 4.350 -0.001 0.000 0.309 393 T C 1.227 175.831 174.700 -0.161 0.000 0.958 393 T CA -0.080 61.923 62.100 -0.161 0.000 1.010 393 T CB 0.016 68.805 68.868 -0.132 0.000 1.202 393 T HN 0.222 nan 8.240 nan 0.000 0.476 394 I N 1.888 122.344 120.570 -0.189 0.000 2.191 394 I HA -0.340 3.830 4.170 -0.001 0.000 0.248 394 I C 2.145 178.188 176.117 -0.123 0.000 1.061 394 I CA 2.530 63.726 61.300 -0.173 0.000 1.329 394 I CB -0.372 37.517 38.000 -0.185 0.000 1.024 394 I HN 0.586 nan 8.210 nan 0.000 0.423 395 G N -0.323 108.416 108.800 -0.100 0.000 3.639 395 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.224 395 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.224 395 G C 0.497 175.356 174.900 -0.069 0.000 1.339 395 G CA 0.646 45.702 45.100 -0.075 0.000 0.933 395 G HN 0.489 nan 8.290 nan 0.000 0.568 396 E N 0.000 120.154 120.200 -0.076 0.000 2.725 396 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 396 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 396 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440