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 3i4f_1_D DATA FIRST_RESID 37 DATA SEQUENCE FVRHALITAG TKGLGKQVTE KLLAKGYSVT VTYHXXTTAM ETMKETYKDV DATA SEQUENCE EERLQFVQAD VTKKEDLHKI VEEAMSHFGK IDFLINNAGP YVFERKKLVD DATA SEQUENCE YEEDEWNEMI QGNLTAVFHL LKLVVPVMRK QNFGRIINYG FQGADSAPGW DATA SEQUENCE IYRSAFAAAK VGLVSLTKTV AYEEAEYGIT ANMVCPGDII GEMKEATIQE DATA SEQUENCE ARQLXXXXXX IGRSGTGEDI ARTISFLCED DSDMITGTII EVTGAVDVIH 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.791 175.800 -0.014 0.000 0.967 37 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 37 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 38 V N 2.013 121.933 119.914 0.009 0.000 2.394 38 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 38 V C 0.580 176.675 176.094 0.002 0.000 1.031 38 V CA -1.101 61.227 62.300 0.047 0.000 0.881 38 V CB 1.566 33.439 31.823 0.083 0.000 0.982 38 V HN 0.642 nan 8.190 nan 0.000 0.451 39 R N 2.244 122.727 120.500 -0.029 0.000 2.643 39 R HA 0.257 4.597 4.340 -0.000 0.000 0.270 39 R C -0.633 175.488 176.300 -0.299 0.000 1.061 39 R CA -0.397 55.518 56.100 -0.307 0.000 1.107 39 R CB 0.468 30.392 30.300 -0.627 0.000 0.999 39 R HN 0.699 nan 8.270 nan 0.000 0.460 40 H N 0.161 118.907 119.070 -0.540 0.000 2.505 40 H HA 0.459 5.015 4.556 0.000 0.000 0.338 40 H C -1.237 173.793 175.328 -0.496 0.000 1.057 40 H CA -0.352 55.410 56.048 -0.476 0.000 1.202 40 H CB 1.473 30.997 29.762 -0.396 0.000 1.466 40 H HN 0.717 nan 8.280 nan 0.000 0.499 41 A N 4.473 126.767 122.820 -0.876 0.000 2.324 41 A HA 0.546 4.866 4.320 -0.000 0.000 0.330 41 A C -1.451 175.751 177.584 -0.636 0.000 1.165 41 A CA -0.738 51.001 52.037 -0.498 0.000 0.813 41 A CB 0.777 19.724 19.000 -0.088 0.000 1.197 41 A HN 0.602 nan 8.150 nan 0.000 0.484 42 L N 3.078 124.113 121.223 -0.313 0.000 2.305 42 L HA 0.728 5.068 4.340 -0.000 0.000 0.284 42 L C -0.879 175.927 176.870 -0.107 0.000 1.013 42 L CA -0.422 54.294 54.840 -0.207 0.000 0.819 42 L CB 0.930 42.918 42.059 -0.118 0.000 1.227 42 L HN 0.643 nan 8.230 nan 0.000 0.417 43 I N 4.479 124.993 120.570 -0.093 0.000 2.447 43 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 43 I C -0.289 175.810 176.117 -0.029 0.000 1.023 43 I CA -0.288 60.983 61.300 -0.048 0.000 1.083 43 I CB 1.935 39.916 38.000 -0.032 0.000 1.245 43 I HN 0.827 nan 8.210 nan 0.000 0.434 44 T N 4.095 118.629 114.554 -0.033 0.000 2.832 44 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 44 T C 0.679 175.380 174.700 0.002 0.000 0.968 44 T CA 0.139 62.231 62.100 -0.013 0.000 1.107 44 T CB 1.383 70.238 68.868 -0.022 0.000 0.916 44 T HN 1.498 nan 8.240 nan 0.000 0.517 45 A N 2.019 124.874 122.820 0.058 0.000 2.800 45 A HA -0.044 4.276 4.320 -0.000 0.000 0.292 45 A C 1.263 178.901 177.584 0.090 0.000 1.474 45 A CA 0.499 52.592 52.037 0.093 0.000 0.744 45 A CB -1.958 17.080 19.000 0.064 0.000 1.044 45 A HN 1.767 nan 8.150 nan 0.000 0.489 46 G N -0.717 108.148 108.800 0.108 0.000 3.518 46 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 46 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 46 G C 0.973 175.955 174.900 0.138 0.000 1.199 46 G CA 1.304 46.461 45.100 0.095 0.000 0.899 46 G HN 1.503 nan 8.290 nan 0.000 0.533 47 T N -2.648 112.006 114.554 0.167 0.000 2.985 47 T HA 0.293 4.643 4.350 -0.000 0.000 0.254 47 T C 0.793 175.561 174.700 0.113 0.000 1.021 47 T CA -0.163 62.039 62.100 0.171 0.000 0.957 47 T CB 0.272 69.244 68.868 0.174 0.000 1.047 47 T HN 0.401 nan 8.240 nan 0.000 0.511 48 K N 0.044 120.504 120.400 0.099 0.000 2.439 48 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 48 K C 0.727 177.368 176.600 0.067 0.000 1.032 48 K CA -0.701 55.629 56.287 0.072 0.000 0.882 48 K CB 0.957 33.491 32.500 0.058 0.000 1.420 48 K HN 0.148 nan 8.250 nan 0.000 0.455 49 G N 0.600 109.431 108.800 0.052 0.000 2.581 49 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.291 49 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.291 49 G C 0.550 175.493 174.900 0.071 0.000 1.277 49 G CA 0.494 45.625 45.100 0.051 0.000 0.959 49 G HN 0.452 nan 8.290 nan 0.000 0.554 50 L N 1.750 123.028 121.223 0.090 0.000 2.013 50 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 50 L C 3.345 180.293 176.870 0.130 0.000 1.073 50 L CA 3.200 58.115 54.840 0.125 0.000 0.753 50 L CB -1.285 40.895 42.059 0.203 0.000 0.890 50 L HN 0.946 nan 8.230 nan 0.000 0.432 51 G N -1.386 107.484 108.800 0.115 0.000 2.448 51 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 51 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 51 G C 1.741 176.695 174.900 0.090 0.000 1.127 51 G CA 0.909 46.067 45.100 0.097 0.000 0.766 51 G HN 0.409 nan 8.290 nan 0.000 0.552 52 K N -0.175 120.281 120.400 0.093 0.000 2.002 52 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 52 K C 2.546 179.203 176.600 0.095 0.000 1.048 52 K CA 1.286 57.633 56.287 0.100 0.000 0.930 52 K CB -0.153 32.406 32.500 0.099 0.000 0.714 52 K HN 0.169 nan 8.250 nan 0.000 0.438 53 Q N 0.347 120.200 119.800 0.087 0.000 2.124 53 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 53 Q C 2.249 178.293 176.000 0.073 0.000 0.977 53 Q CA 1.307 57.158 55.803 0.079 0.000 0.850 53 Q CB -0.137 28.642 28.738 0.068 0.000 0.901 53 Q HN 0.232 nan 8.270 nan 0.000 0.429 54 V N 0.827 120.790 119.914 0.081 0.000 2.255 54 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 54 V C 2.339 178.465 176.094 0.053 0.000 1.051 54 V CA 2.239 64.585 62.300 0.077 0.000 1.018 54 V CB -1.158 30.731 31.823 0.109 0.000 0.641 54 V HN 0.375 nan 8.190 nan 0.000 0.445 55 T N -0.193 114.385 114.554 0.040 0.000 2.635 55 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 55 T C 1.798 176.474 174.700 -0.041 0.000 1.040 55 T CA 1.940 64.034 62.100 -0.010 0.000 1.156 55 T CB -0.361 68.499 68.868 -0.013 0.000 0.863 55 T HN 0.605 nan 8.240 nan 0.000 0.430 56 E N 0.506 120.712 120.200 0.010 0.000 2.118 56 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 56 E C 2.294 178.911 176.600 0.028 0.000 0.992 56 E CA 0.989 57.411 56.400 0.036 0.000 0.804 56 E CB -0.119 29.670 29.700 0.148 0.000 0.741 56 E HN 0.225 nan 8.360 nan 0.000 0.458 57 K N 1.308 121.730 120.400 0.037 0.000 2.026 57 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 57 K C 1.963 178.577 176.600 0.024 0.000 1.048 57 K CA 1.108 57.415 56.287 0.034 0.000 0.929 57 K CB -0.313 32.214 32.500 0.045 0.000 0.713 57 K HN 0.055 nan 8.250 nan 0.000 0.439 58 L N 0.192 121.452 121.223 0.061 0.000 2.093 58 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 58 L C 2.346 179.241 176.870 0.043 0.000 1.085 58 L CA 0.931 55.870 54.840 0.165 0.000 0.755 58 L CB -0.472 41.741 42.059 0.257 0.000 0.904 58 L HN 0.121 nan 8.230 nan 0.000 0.435 59 L N -0.062 121.136 121.223 -0.041 0.000 2.017 59 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 59 L C 2.908 179.733 176.870 -0.075 0.000 1.073 59 L CA 1.247 56.025 54.840 -0.103 0.000 0.745 59 L CB -0.781 41.102 42.059 -0.294 0.000 0.894 59 L HN 0.247 nan 8.230 nan 0.000 0.432 60 A N -0.474 122.319 122.820 -0.045 0.000 2.024 60 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 60 A C 2.134 179.662 177.584 -0.093 0.000 1.164 60 A CA 1.472 53.495 52.037 -0.024 0.000 0.643 60 A CB -0.295 18.711 19.000 0.010 0.000 0.806 60 A HN 0.247 nan 8.150 nan 0.000 0.451 61 K N -1.514 118.770 120.400 -0.194 0.000 2.487 61 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 61 K C 1.219 177.546 176.600 -0.455 0.000 1.027 61 K CA 0.787 56.851 56.287 -0.373 0.000 1.054 61 K CB -0.060 32.061 32.500 -0.632 0.000 0.824 61 K HN 0.796 nan 8.250 nan 0.000 0.510 62 G N 0.919 109.554 108.800 -0.274 0.000 2.176 62 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 62 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 62 G C -0.169 174.703 174.900 -0.047 0.000 0.986 62 G CA -0.225 44.785 45.100 -0.149 0.000 0.643 62 G HN 0.141 nan 8.290 nan 0.000 0.522 63 Y N 1.973 122.287 120.300 0.024 0.000 2.326 63 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 63 Y C 1.224 177.103 175.900 -0.034 0.000 1.240 63 Y CA -0.958 57.150 58.100 0.013 0.000 1.365 63 Y CB 0.899 39.402 38.460 0.071 0.000 1.289 63 Y HN 0.418 nan 8.280 nan 0.000 0.548 64 S N 0.869 116.647 115.700 0.130 0.000 2.578 64 S HA 0.833 5.303 4.470 -0.000 0.000 0.283 64 S C -0.982 173.509 174.600 -0.183 0.000 1.195 64 S CA -0.683 57.522 58.200 0.007 0.000 1.050 64 S CB 1.276 64.494 63.200 0.030 0.000 1.012 64 S HN 0.367 nan 8.310 nan 0.000 0.511 65 V N 2.025 121.772 119.914 -0.278 0.000 2.760 65 V HA 0.515 4.635 4.120 -0.000 0.000 0.309 65 V C -0.230 175.662 176.094 -0.336 0.000 1.077 65 V CA -0.695 61.362 62.300 -0.405 0.000 0.910 65 V CB 2.141 33.812 31.823 -0.254 0.000 1.008 65 V HN 1.026 nan 8.190 nan 0.000 0.424 66 T N 3.752 118.076 114.554 -0.382 0.000 2.758 66 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 66 T C -0.397 174.207 174.700 -0.161 0.000 0.981 66 T CA -0.291 61.713 62.100 -0.161 0.000 0.965 66 T CB 1.353 70.221 68.868 -0.001 0.000 0.927 66 T HN 0.395 nan 8.240 nan 0.000 0.448 67 V N 4.265 124.088 119.914 -0.151 0.000 2.448 67 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 67 V C 0.727 176.895 176.094 0.123 0.000 1.025 67 V CA -0.939 61.335 62.300 -0.043 0.000 0.859 67 V CB 1.785 33.557 31.823 -0.086 0.000 0.988 67 V HN 1.053 nan 8.190 nan 0.000 0.431 68 T N 2.750 117.373 114.554 0.115 0.000 2.918 68 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 68 T C -0.727 174.128 174.700 0.258 0.000 1.001 68 T CA -0.335 61.835 62.100 0.117 0.000 1.041 68 T CB 1.396 70.273 68.868 0.015 0.000 1.028 68 T HN 0.766 nan 8.240 nan 0.000 0.511 69 Y N -1.184 119.189 120.300 0.121 0.000 2.625 69 Y HA 0.733 5.283 4.550 -0.000 0.000 0.338 69 Y C -0.515 175.462 175.900 0.129 0.000 1.123 69 Y CA -1.473 56.705 58.100 0.131 0.000 1.046 69 Y CB 0.973 39.512 38.460 0.132 0.000 1.299 69 Y HN 1.024 nan 8.280 nan 0.000 0.464 74 T N 0.819 115.311 114.554 -0.103 0.000 2.942 74 T HA 0.374 4.724 4.350 -0.000 0.000 0.265 74 T C 2.058 176.690 174.700 -0.113 0.000 1.062 74 T CA 1.947 63.989 62.100 -0.097 0.000 1.139 74 T CB -0.635 68.201 68.868 -0.053 0.000 0.883 74 T HN 0.577 nan 8.240 nan 0.000 0.468 75 A N 1.916 124.674 122.820 -0.103 0.000 1.898 75 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 75 A C 2.325 179.817 177.584 -0.153 0.000 1.181 75 A CA 2.093 54.078 52.037 -0.086 0.000 0.620 75 A CB -0.760 18.218 19.000 -0.036 0.000 0.819 75 A HN 0.697 nan 8.150 nan 0.000 0.442 76 M N -0.321 119.102 119.600 -0.296 0.000 2.117 76 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 76 M C 1.390 177.330 176.300 -0.601 0.000 1.065 76 M CA 2.293 57.264 55.300 -0.550 0.000 1.114 76 M CB -0.791 31.201 32.600 -1.014 0.000 1.361 76 M HN 0.285 nan 8.290 nan 0.000 0.408 77 E N 0.528 120.478 120.200 -0.417 0.000 2.153 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 77 E C 2.181 178.665 176.600 -0.192 0.000 0.988 77 E CA 2.052 58.271 56.400 -0.301 0.000 0.811 77 E CB -0.516 29.066 29.700 -0.197 0.000 0.746 77 E HN 0.885 nan 8.360 nan 0.000 0.466 78 T N -1.131 113.338 114.554 -0.143 0.000 2.942 78 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 78 T C 2.027 176.711 174.700 -0.028 0.000 1.062 78 T CA 0.905 62.961 62.100 -0.072 0.000 1.139 78 T CB -0.143 68.695 68.868 -0.050 0.000 0.883 78 T HN 0.031 nan 8.240 nan 0.000 0.468 79 M N 1.148 120.743 119.600 -0.008 0.000 2.067 79 M HA -0.035 4.445 4.480 -0.000 0.000 0.260 79 M C 2.519 178.977 176.300 0.264 0.000 1.069 79 M CA 1.911 57.318 55.300 0.179 0.000 1.117 79 M CB -0.244 32.530 32.600 0.289 0.000 1.334 79 M HN 0.205 nan 8.290 nan 0.000 0.407 80 K N -0.179 120.247 120.400 0.043 0.000 2.127 80 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 80 K C 1.795 178.478 176.600 0.138 0.000 1.047 80 K CA 2.220 58.591 56.287 0.141 0.000 0.927 80 K CB -0.104 32.301 32.500 -0.159 0.000 0.716 80 K HN 0.351 nan 8.250 nan 0.000 0.450 81 E N -0.411 119.812 120.200 0.038 0.000 2.076 81 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 81 E C 1.701 178.299 176.600 -0.004 0.000 0.979 81 E CA 1.704 58.113 56.400 0.015 0.000 0.807 81 E CB -0.167 29.520 29.700 -0.022 0.000 0.761 81 E HN 0.252 nan 8.360 nan 0.000 0.454 82 T N -0.352 114.176 114.554 -0.044 0.000 2.699 82 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 82 T C 0.430 174.934 174.700 -0.327 0.000 1.036 82 T CA 1.582 63.550 62.100 -0.220 0.000 1.147 82 T CB -0.353 68.315 68.868 -0.332 0.000 0.862 82 T HN 0.238 nan 8.240 nan 0.000 0.446 83 Y N 0.795 121.148 120.300 0.089 0.000 2.756 83 Y HA 0.404 4.954 4.550 0.000 0.000 0.300 83 Y C 1.570 177.528 175.900 0.097 0.000 1.113 83 Y CA -0.886 57.270 58.100 0.093 0.000 1.291 83 Y CB -0.075 38.452 38.460 0.112 0.000 1.175 83 Y HN 0.049 nan 8.280 nan 0.000 0.534 84 K N 0.493 120.984 120.400 0.152 0.000 2.059 84 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 84 K C 0.775 177.444 176.600 0.116 0.000 1.050 84 K CA 2.366 58.724 56.287 0.118 0.000 0.927 84 K CB 0.056 32.593 32.500 0.062 0.000 0.714 84 K HN 0.366 nan 8.250 nan 0.000 0.447 85 D N -0.757 119.706 120.400 0.106 0.000 2.277 85 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 85 D C 0.828 177.196 176.300 0.113 0.000 0.962 85 D CA 0.848 54.902 54.000 0.091 0.000 0.865 85 D CB 0.396 41.237 40.800 0.067 0.000 0.939 85 D HN 0.176 nan 8.370 nan 0.000 0.510 86 V N -0.573 119.437 119.914 0.160 0.000 2.933 86 V HA 0.264 4.384 4.120 -0.000 0.000 0.374 86 V C 1.336 177.520 176.094 0.151 0.000 1.321 86 V CA -0.290 62.099 62.300 0.149 0.000 1.290 86 V CB 0.172 32.087 31.823 0.154 0.000 1.346 86 V HN -0.069 nan 8.190 nan 0.000 0.560 87 E N 1.922 122.213 120.200 0.151 0.000 2.204 87 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 87 E C 1.540 178.234 176.600 0.158 0.000 0.990 87 E CA 2.149 58.647 56.400 0.164 0.000 0.821 87 E CB -0.237 29.555 29.700 0.153 0.000 0.750 87 E HN 0.735 nan 8.360 nan 0.000 0.477 88 E N 0.528 120.809 120.200 0.136 0.000 2.208 88 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 88 E C 1.669 178.419 176.600 0.250 0.000 0.988 88 E CA 0.988 57.471 56.400 0.139 0.000 0.828 88 E CB -0.146 29.605 29.700 0.086 0.000 0.763 88 E HN 0.264 nan 8.360 nan 0.000 0.478 89 R N -0.127 120.504 120.500 0.218 0.000 2.317 89 R HA 0.264 4.604 4.340 -0.000 0.000 0.208 89 R C -0.387 175.990 176.300 0.128 0.000 0.914 89 R CA -0.132 56.100 56.100 0.221 0.000 1.060 89 R CB 0.282 30.652 30.300 0.117 0.000 1.015 89 R HN 0.066 nan 8.270 nan 0.000 0.498 90 L N 0.649 121.950 121.223 0.131 0.000 2.406 90 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 90 L C -1.413 175.446 176.870 -0.019 0.000 0.980 90 L CA -0.396 54.416 54.840 -0.047 0.000 0.831 90 L CB 1.892 43.877 42.059 -0.124 0.000 1.253 90 L HN -0.117 nan 8.230 nan 0.000 0.406 91 Q N 4.123 123.856 119.800 -0.112 0.000 2.337 91 Q HA 0.498 4.838 4.340 -0.000 0.000 0.270 91 Q C -1.890 173.976 176.000 -0.224 0.000 1.043 91 Q CA -0.590 55.207 55.803 -0.010 0.000 0.794 91 Q CB 1.521 30.402 28.738 0.238 0.000 1.281 91 Q HN 0.621 nan 8.270 nan 0.000 0.446 92 F N 2.454 122.490 119.950 0.144 0.000 2.436 92 F HA 0.515 5.042 4.527 -0.000 0.000 0.340 92 F C -0.286 175.635 175.800 0.202 0.000 1.113 92 F CA -0.700 57.426 58.000 0.210 0.000 1.022 92 F CB 1.716 40.861 39.000 0.240 0.000 1.128 92 F HN 0.184 nan 8.300 nan 0.000 0.466 93 V N 2.848 122.946 119.914 0.308 0.000 2.588 93 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 93 V C -0.419 175.513 176.094 -0.270 0.000 1.042 93 V CA -1.096 61.242 62.300 0.063 0.000 0.877 93 V CB 1.643 33.462 31.823 -0.005 0.000 0.996 93 V HN 0.744 nan 8.190 nan 0.000 0.425 94 Q N 2.754 122.251 119.800 -0.506 0.000 2.304 94 Q HA 0.655 4.995 4.340 -0.000 0.000 0.260 94 Q C -0.457 175.289 176.000 -0.423 0.000 0.965 94 Q CA -0.090 55.188 55.803 -0.875 0.000 0.898 94 Q CB 1.260 29.639 28.738 -0.598 0.000 1.196 94 Q HN 1.047 nan 8.270 nan 0.000 0.402 95 A N 3.800 126.392 122.820 -0.380 0.000 2.577 95 A HA 0.273 4.593 4.320 -0.000 0.000 0.297 95 A C -1.838 175.630 177.584 -0.193 0.000 1.060 95 A CA -0.807 51.097 52.037 -0.221 0.000 0.697 95 A CB 1.712 20.636 19.000 -0.127 0.000 1.281 95 A HN 0.762 nan 8.150 nan 0.000 0.402 96 D N 2.325 122.616 120.400 -0.181 0.000 2.396 96 D HA 0.309 4.949 4.640 -0.000 0.000 0.225 96 D C 1.444 177.771 176.300 0.045 0.000 1.121 96 D CA 0.260 54.233 54.000 -0.045 0.000 0.853 96 D CB 1.513 42.259 40.800 -0.090 0.000 1.043 96 D HN 0.775 nan 8.370 nan 0.000 0.500 97 V N 2.271 122.242 119.914 0.095 0.000 2.867 97 V HA -0.148 3.972 4.120 -0.000 0.000 0.260 97 V C 1.755 177.905 176.094 0.094 0.000 1.099 97 V CA 2.056 64.402 62.300 0.076 0.000 1.122 97 V CB -1.429 30.436 31.823 0.071 0.000 0.708 97 V HN 0.653 nan 8.190 nan 0.000 0.490 98 T N -2.569 112.047 114.554 0.103 0.000 3.118 98 T HA 0.068 4.418 4.350 -0.000 0.000 0.260 98 T C 0.751 175.510 174.700 0.097 0.000 1.139 98 T CA 0.267 62.429 62.100 0.104 0.000 1.085 98 T CB -0.330 68.595 68.868 0.096 0.000 0.934 98 T HN 0.526 nan 8.240 nan 0.000 0.518 99 K N 1.802 122.240 120.400 0.063 0.000 2.293 99 K HA 0.324 4.644 4.320 -0.000 0.000 0.267 99 K C 0.791 177.380 176.600 -0.019 0.000 1.010 99 K CA -0.441 55.860 56.287 0.023 0.000 0.875 99 K CB 2.309 34.809 32.500 -0.001 0.000 1.106 99 K HN 0.159 nan 8.250 nan 0.000 0.450 100 K N 2.600 122.949 120.400 -0.087 0.000 2.032 100 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 100 K C 0.813 177.329 176.600 -0.139 0.000 1.048 100 K CA 1.965 58.096 56.287 -0.260 0.000 0.927 100 K CB 0.262 32.488 32.500 -0.456 0.000 0.712 100 K HN 0.455 nan 8.250 nan 0.000 0.441 101 E N 0.852 120.998 120.200 -0.091 0.000 2.085 101 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 101 E C 1.760 178.355 176.600 -0.009 0.000 0.994 101 E CA 1.747 58.113 56.400 -0.056 0.000 0.801 101 E CB -0.138 29.526 29.700 -0.061 0.000 0.743 101 E HN 0.373 nan 8.360 nan 0.000 0.453 102 D N 0.058 120.441 120.400 -0.028 0.000 2.178 102 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 102 D C 1.843 178.132 176.300 -0.017 0.000 0.980 102 D CA 0.717 54.698 54.000 -0.031 0.000 0.842 102 D CB -0.087 40.678 40.800 -0.058 0.000 0.948 102 D HN 0.161 nan 8.370 nan 0.000 0.472 103 L N -0.446 120.770 121.223 -0.010 0.000 2.056 103 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 103 L C 2.353 179.223 176.870 0.001 0.000 1.078 103 L CA 0.991 55.827 54.840 -0.006 0.000 0.749 103 L CB -0.438 41.622 42.059 0.001 0.000 0.901 103 L HN 0.137 nan 8.230 nan 0.000 0.433 104 H N 0.580 119.604 119.070 -0.076 0.000 2.387 104 H HA -0.229 4.327 4.556 -0.000 0.000 0.299 104 H C 2.347 177.648 175.328 -0.045 0.000 1.090 104 H CA 1.991 58.000 56.048 -0.065 0.000 1.332 104 H CB 0.195 29.912 29.762 -0.074 0.000 1.386 104 H HN 0.126 nan 8.280 nan 0.000 0.516 105 K N 0.686 121.138 120.400 0.087 0.000 2.155 105 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 105 K C 2.169 178.755 176.600 -0.023 0.000 1.052 105 K CA 1.362 57.672 56.287 0.039 0.000 0.948 105 K CB -0.135 32.386 32.500 0.036 0.000 0.728 105 K HN 0.622 nan 8.250 nan 0.000 0.448 106 I N -2.051 118.498 120.570 -0.035 0.000 2.439 106 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 106 I C 1.647 177.741 176.117 -0.039 0.000 1.139 106 I CA 0.718 61.997 61.300 -0.035 0.000 1.438 106 I CB -0.177 37.803 38.000 -0.032 0.000 1.085 106 I HN -0.147 nan 8.210 nan 0.000 0.427 107 V N 1.636 121.504 119.914 -0.077 0.000 2.307 107 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 107 V C 2.693 178.728 176.094 -0.097 0.000 1.045 107 V CA 2.350 64.593 62.300 -0.094 0.000 1.024 107 V CB -0.888 30.847 31.823 -0.148 0.000 0.651 107 V HN 0.512 nan 8.190 nan 0.000 0.449 108 E N -0.018 120.089 120.200 -0.155 0.000 2.118 108 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 108 E C 2.216 178.805 176.600 -0.019 0.000 0.992 108 E CA 1.619 57.957 56.400 -0.103 0.000 0.804 108 E CB -0.015 29.628 29.700 -0.095 0.000 0.741 108 E HN 0.686 nan 8.360 nan 0.000 0.458 109 E N -0.371 119.820 120.200 -0.015 0.000 2.112 109 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 109 E C 2.010 178.619 176.600 0.014 0.000 0.979 109 E CA 0.585 56.975 56.400 -0.017 0.000 0.814 109 E CB -0.016 29.645 29.700 -0.065 0.000 0.762 109 E HN 0.296 nan 8.360 nan 0.000 0.460 110 A N 1.451 124.313 122.820 0.070 0.000 1.877 110 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 110 A C 2.157 179.849 177.584 0.180 0.000 1.186 110 A CA 1.277 53.436 52.037 0.204 0.000 0.620 110 A CB -0.296 18.820 19.000 0.192 0.000 0.822 110 A HN 0.108 nan 8.150 nan 0.000 0.443 111 M N 0.153 119.803 119.600 0.082 0.000 2.117 111 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 111 M C 2.364 178.687 176.300 0.039 0.000 1.065 111 M CA 1.788 57.115 55.300 0.046 0.000 1.114 111 M CB -1.723 30.878 32.600 0.001 0.000 1.361 111 M HN 0.426 nan 8.290 nan 0.000 0.408 112 S N -0.549 115.187 115.700 0.060 0.000 2.370 112 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 112 S C 1.775 176.388 174.600 0.021 0.000 1.033 112 S CA 1.177 59.418 58.200 0.068 0.000 1.011 112 S CB -0.548 62.747 63.200 0.158 0.000 0.852 112 S HN 0.570 nan 8.310 nan 0.000 0.457 113 H N -1.954 116.990 119.070 -0.209 0.000 2.525 113 H HA 0.161 4.717 4.556 0.000 0.000 0.275 113 H C 0.832 175.677 175.328 -0.804 0.000 0.984 113 H CA 0.833 56.572 56.048 -0.515 0.000 1.264 113 H CB 0.227 29.592 29.762 -0.662 0.000 1.432 113 H HN 0.403 nan 8.280 nan 0.000 0.549 114 F N -1.180 118.700 119.950 -0.117 0.000 2.789 114 F HA 0.265 4.792 4.527 0.000 0.000 0.320 114 F C 1.895 177.588 175.800 -0.179 0.000 1.079 114 F CA 0.563 58.406 58.000 -0.262 0.000 1.205 114 F CB 0.862 39.429 39.000 -0.721 0.000 1.046 114 F HN 0.140 nan 8.300 nan 0.000 0.586 115 G N 1.385 110.197 108.800 0.021 0.000 2.189 115 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 115 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 115 G C 0.199 175.104 174.900 0.008 0.000 0.975 115 G CA 0.741 45.841 45.100 -0.000 0.000 0.644 115 G HN 0.524 nan 8.290 nan 0.000 0.537 116 K N -1.181 119.235 120.400 0.027 0.000 2.568 116 K HA 0.750 5.070 4.320 -0.000 0.000 0.273 116 K C -1.206 175.430 176.600 0.060 0.000 0.951 116 K CA -1.289 55.008 56.287 0.017 0.000 0.854 116 K CB 1.586 34.075 32.500 -0.018 0.000 1.424 116 K HN 0.185 nan 8.250 nan 0.000 0.427 117 I N 2.511 123.094 120.570 0.023 0.000 2.466 117 I HA 0.147 4.317 4.170 -0.000 0.000 0.279 117 I C -0.165 175.909 176.117 -0.072 0.000 1.033 117 I CA -0.647 60.651 61.300 -0.002 0.000 1.123 117 I CB 1.587 39.591 38.000 0.006 0.000 1.237 117 I HN 0.716 nan 8.210 nan 0.000 0.460 118 D N 4.950 125.212 120.400 -0.231 0.000 2.183 118 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 118 D C -0.189 176.000 176.300 -0.185 0.000 0.962 118 D CA 1.541 55.355 54.000 -0.309 0.000 0.849 118 D CB 0.421 40.716 40.800 -0.841 0.000 0.978 118 D HN 0.186 nan 8.370 nan 0.000 0.488 119 F N 0.541 120.453 119.950 -0.064 0.000 2.547 119 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 119 F C -0.376 175.360 175.800 -0.106 0.000 1.121 119 F CA -1.334 56.612 58.000 -0.090 0.000 0.911 119 F CB 1.473 40.384 39.000 -0.148 0.000 1.179 119 F HN -0.327 nan 8.300 nan 0.000 0.443 120 L N 5.000 126.290 121.223 0.112 0.000 2.316 120 L HA 0.681 5.021 4.340 -0.000 0.000 0.280 120 L C -1.173 175.724 176.870 0.044 0.000 1.006 120 L CA -0.327 54.535 54.840 0.036 0.000 0.836 120 L CB 0.753 42.819 42.059 0.011 0.000 1.221 120 L HN 0.527 nan 8.230 nan 0.000 0.418 121 I N 5.152 125.741 120.570 0.031 0.000 2.330 121 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 121 I C 0.195 176.302 176.117 -0.015 0.000 1.025 121 I CA -0.188 61.142 61.300 0.050 0.000 1.197 121 I CB 0.825 38.868 38.000 0.073 0.000 1.358 121 I HN 0.494 nan 8.210 nan 0.000 0.467 122 N N 5.014 123.701 118.700 -0.023 0.000 3.259 122 N HA -0.000 4.740 4.740 -0.000 0.000 0.308 122 N C 1.032 176.349 175.510 -0.323 0.000 1.334 122 N CA 0.111 53.104 53.050 -0.095 0.000 1.202 122 N CB 0.003 38.474 38.487 -0.026 0.000 1.485 122 N HN 0.602 nan 8.380 nan 0.000 0.549 123 N N 0.866 119.299 118.700 -0.445 0.000 2.244 123 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 123 N C 0.394 175.611 175.510 -0.488 0.000 1.016 123 N CA 0.314 52.842 53.050 -0.870 0.000 0.866 123 N CB 0.177 38.415 38.487 -0.415 0.000 0.980 123 N HN 0.278 nan 8.380 nan 0.000 0.430 124 A N -0.454 122.239 122.820 -0.212 0.000 2.520 124 A HA 0.491 4.811 4.320 -0.000 0.000 0.245 124 A C 0.455 178.027 177.584 -0.022 0.000 1.072 124 A CA 0.350 52.346 52.037 -0.068 0.000 0.761 124 A CB -0.134 18.863 19.000 -0.005 0.000 1.004 124 A HN 0.411 nan 8.150 nan 0.000 0.499 125 G N 4.143 112.985 108.800 0.069 0.000 3.317 125 G HA2 0.522 4.482 3.960 -0.000 0.000 0.308 125 G HA3 0.522 4.482 3.960 -0.000 0.000 0.308 125 G C -2.853 172.215 174.900 0.279 0.000 1.535 125 G CA -0.749 44.473 45.100 0.203 0.000 0.788 125 G HN 0.563 nan 8.290 nan 0.000 0.478 126 P HA 0.031 nan 4.420 nan 0.000 0.263 126 P C -1.253 176.233 177.300 0.310 0.000 1.175 126 P CA 0.308 63.530 63.100 0.202 0.000 0.761 126 P CB 0.654 32.433 31.700 0.131 0.000 0.794 127 Y N 2.420 122.746 120.300 0.042 0.000 2.386 127 Y HA 0.314 4.864 4.550 0.000 0.000 0.334 127 Y C -0.718 175.121 175.900 -0.102 0.000 1.002 127 Y CA -0.989 57.031 58.100 -0.134 0.000 1.068 127 Y CB 1.644 39.944 38.460 -0.267 0.000 1.203 127 Y HN 0.042 nan 8.280 nan 0.000 0.443 128 V N 8.944 128.546 119.914 -0.520 0.000 2.356 128 V HA -0.027 4.093 4.120 -0.000 0.000 0.258 128 V C 0.741 176.422 176.094 -0.689 0.000 1.065 128 V CA 0.147 62.135 62.300 -0.521 0.000 0.935 128 V CB -1.007 30.593 31.823 -0.372 0.000 1.061 128 V HN 0.835 nan 8.190 nan 0.000 0.484 129 F N 1.760 121.566 119.950 -0.241 0.000 2.293 129 F HA 0.106 4.633 4.527 0.000 0.000 0.300 129 F C 1.100 176.809 175.800 -0.151 0.000 1.086 129 F CA 0.069 58.018 58.000 -0.084 0.000 1.375 129 F CB -0.335 38.701 39.000 0.060 0.000 1.045 129 F HN 0.467 nan 8.300 nan 0.000 0.516 130 E N 2.010 121.851 120.200 -0.598 0.000 2.442 130 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 130 E C -0.446 175.978 176.600 -0.294 0.000 1.004 130 E CA -0.232 55.942 56.400 -0.377 0.000 0.928 130 E CB 0.471 29.875 29.700 -0.495 0.000 0.937 130 E HN 0.349 nan 8.360 nan 0.000 0.446 131 R N 4.076 124.439 120.500 -0.227 0.000 2.204 131 R HA 0.256 4.596 4.340 -0.000 0.000 0.341 131 R C -0.628 175.523 176.300 -0.249 0.000 1.035 131 R CA -0.292 55.663 56.100 -0.242 0.000 0.887 131 R CB 0.695 30.772 30.300 -0.372 0.000 1.114 131 R HN 0.477 nan 8.270 nan 0.000 0.473 132 K N 1.076 121.454 120.400 -0.037 0.000 2.533 132 K HA 0.424 4.744 4.320 -0.000 0.000 0.272 132 K C -0.981 175.825 176.600 0.344 0.000 0.985 132 K CA -1.187 55.148 56.287 0.081 0.000 0.876 132 K CB 1.850 34.285 32.500 -0.109 0.000 1.452 132 K HN 0.043 nan 8.250 nan 0.000 0.439 133 K N 0.868 121.448 120.400 0.300 0.000 2.202 133 K HA 0.079 4.399 4.320 -0.000 0.000 0.264 133 K C 0.944 177.715 176.600 0.285 0.000 1.010 133 K CA -0.505 55.927 56.287 0.241 0.000 0.940 133 K CB 0.816 33.407 32.500 0.151 0.000 0.983 133 K HN 0.535 nan 8.250 nan 0.000 0.475 134 L N 3.629 124.958 121.223 0.177 0.000 2.051 134 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 134 L C 1.921 178.874 176.870 0.138 0.000 1.076 134 L CA 1.724 56.626 54.840 0.103 0.000 0.758 134 L CB -0.371 41.663 42.059 -0.042 0.000 0.890 134 L HN 0.586 nan 8.230 nan 0.000 0.433 135 V N -0.433 119.529 119.914 0.080 0.000 3.026 135 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 135 V C 1.189 177.325 176.094 0.070 0.000 1.121 135 V CA 2.018 64.344 62.300 0.042 0.000 1.142 135 V CB -0.719 31.114 31.823 0.018 0.000 0.730 135 V HN 0.588 nan 8.190 nan 0.000 0.503 136 D N -1.805 118.670 120.400 0.124 0.000 2.369 136 D HA 0.105 4.745 4.640 -0.000 0.000 0.211 136 D C 0.027 176.359 176.300 0.053 0.000 1.077 136 D CA -0.084 53.955 54.000 0.066 0.000 0.842 136 D CB 0.044 40.860 40.800 0.026 0.000 0.947 136 D HN 0.451 nan 8.370 nan 0.000 0.509 137 Y N 2.059 122.357 120.300 -0.003 0.000 2.442 137 Y HA 0.058 4.608 4.550 0.000 0.000 0.330 137 Y C 1.239 177.146 175.900 0.012 0.000 1.129 137 Y CA -0.025 58.085 58.100 0.016 0.000 1.365 137 Y CB 0.576 39.086 38.460 0.082 0.000 1.233 137 Y HN -0.258 nan 8.280 nan 0.000 0.529 138 E N 2.482 122.727 120.200 0.074 0.000 2.383 138 E HA -0.063 4.287 4.350 -0.000 0.000 0.264 138 E C 1.073 177.766 176.600 0.156 0.000 1.050 138 E CA -0.033 56.409 56.400 0.071 0.000 0.896 138 E CB 0.769 30.475 29.700 0.009 0.000 0.982 138 E HN 0.781 nan 8.360 nan 0.000 0.424 139 E N 1.865 122.134 120.200 0.114 0.000 2.171 139 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 139 E C 0.501 177.212 176.600 0.185 0.000 0.997 139 E CA 1.324 57.811 56.400 0.146 0.000 0.810 139 E CB 0.285 30.033 29.700 0.080 0.000 0.738 139 E HN 0.360 nan 8.360 nan 0.000 0.467 140 D N 0.328 120.802 120.400 0.123 0.000 2.117 140 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 140 D C 1.702 178.072 176.300 0.117 0.000 0.987 140 D CA 1.028 55.089 54.000 0.101 0.000 0.829 140 D CB -0.117 40.717 40.800 0.056 0.000 0.961 140 D HN 0.329 nan 8.370 nan 0.000 0.460 141 E N -0.056 120.226 120.200 0.137 0.000 2.047 141 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 141 E C 1.959 178.719 176.600 0.266 0.000 0.987 141 E CA 0.480 56.977 56.400 0.161 0.000 0.799 141 E CB -0.139 29.622 29.700 0.102 0.000 0.752 141 E HN 0.392 nan 8.360 nan 0.000 0.449 142 W N 2.361 123.768 121.300 0.177 0.000 2.311 142 W HA -0.250 4.410 4.660 0.000 0.000 0.326 142 W C 1.571 178.113 176.519 0.038 0.000 1.239 142 W CA 1.566 58.952 57.345 0.069 0.000 1.258 142 W CB -0.499 28.975 29.460 0.023 0.000 1.165 142 W HN 0.066 nan 8.180 nan 0.000 0.466 143 N N 0.740 119.540 118.700 0.167 0.000 2.137 143 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 143 N C 1.656 177.148 175.510 -0.030 0.000 1.017 143 N CA 2.121 55.201 53.050 0.050 0.000 0.859 143 N CB -0.921 37.650 38.487 0.139 0.000 1.002 143 N HN 0.487 nan 8.380 nan 0.000 0.428 144 E N 0.034 120.240 120.200 0.009 0.000 2.077 144 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 144 E C 1.756 178.338 176.600 -0.029 0.000 0.989 144 E CA 0.866 57.272 56.400 0.010 0.000 0.800 144 E CB 0.111 29.831 29.700 0.033 0.000 0.746 144 E HN 0.120 nan 8.360 nan 0.000 0.452 145 M N 0.589 120.136 119.600 -0.088 0.000 2.086 145 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 145 M C 2.285 178.451 176.300 -0.223 0.000 1.067 145 M CA 1.116 56.339 55.300 -0.128 0.000 1.116 145 M CB -0.755 31.726 32.600 -0.197 0.000 1.348 145 M HN 0.241 nan 8.290 nan 0.000 0.407 146 I N -0.028 120.320 120.570 -0.371 0.000 2.202 146 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 146 I C 2.399 178.421 176.117 -0.158 0.000 1.091 146 I CA 1.232 62.329 61.300 -0.338 0.000 1.368 146 I CB -1.771 35.968 38.000 -0.434 0.000 1.058 146 I HN 0.314 nan 8.210 nan 0.000 0.410 147 Q N 0.921 120.665 119.800 -0.094 0.000 2.079 147 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 147 Q C 2.370 178.379 176.000 0.015 0.000 0.974 147 Q CA 1.700 57.498 55.803 -0.010 0.000 0.840 147 Q CB -0.793 27.968 28.738 0.038 0.000 0.898 147 Q HN 0.591 nan 8.270 nan 0.000 0.430 148 G N 0.927 109.732 108.800 0.008 0.000 2.421 148 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 148 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 148 G C 1.347 176.265 174.900 0.029 0.000 1.143 148 G CA 0.379 45.503 45.100 0.041 0.000 0.784 148 G HN 0.275 nan 8.290 nan 0.000 0.541 149 N N -0.806 117.885 118.700 -0.014 0.000 2.407 149 N HA 0.109 4.849 4.740 -0.000 0.000 0.182 149 N C 1.533 177.009 175.510 -0.056 0.000 1.079 149 N CA 0.162 53.190 53.050 -0.036 0.000 0.882 149 N CB 0.694 39.121 38.487 -0.099 0.000 1.106 149 N HN 0.267 nan 8.380 nan 0.000 0.461 150 L N 0.340 121.521 121.223 -0.070 0.000 2.541 150 L HA 0.266 4.606 4.340 -0.000 0.000 0.187 150 L C 1.901 178.751 176.870 -0.033 0.000 1.098 150 L CA 1.402 56.205 54.840 -0.063 0.000 0.846 150 L CB -0.673 41.327 42.059 -0.099 0.000 1.151 150 L HN -0.171 nan 8.230 nan 0.000 0.492 151 T N 0.343 114.865 114.554 -0.053 0.000 2.904 151 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 151 T C 1.847 176.517 174.700 -0.051 0.000 1.059 151 T CA 1.116 63.171 62.100 -0.074 0.000 1.137 151 T CB -0.348 68.451 68.868 -0.116 0.000 0.879 151 T HN 0.431 nan 8.240 nan 0.000 0.467 152 A N 1.039 123.885 122.820 0.043 0.000 1.948 152 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 152 A C 2.525 180.156 177.584 0.078 0.000 1.177 152 A CA 1.457 53.563 52.037 0.115 0.000 0.636 152 A CB -0.981 18.072 19.000 0.089 0.000 0.815 152 A HN 0.380 nan 8.150 nan 0.000 0.449 153 V N -1.171 118.770 119.914 0.045 0.000 2.379 153 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 153 V C 2.237 178.358 176.094 0.045 0.000 1.044 153 V CA 1.860 64.181 62.300 0.035 0.000 1.036 153 V CB -0.990 30.847 31.823 0.024 0.000 0.664 153 V HN 0.679 nan 8.190 nan 0.000 0.453 154 F N 1.363 121.262 119.950 -0.085 0.000 2.065 154 F HA -0.279 4.248 4.527 0.000 0.000 0.298 154 F C 2.307 178.092 175.800 -0.026 0.000 1.112 154 F CA 2.367 60.311 58.000 -0.094 0.000 1.212 154 F CB -0.786 38.109 39.000 -0.175 0.000 0.975 154 F HN 0.282 nan 8.300 nan 0.000 0.476 155 H N 0.003 118.921 119.070 -0.254 0.000 2.290 155 H HA -0.173 4.383 4.556 0.000 0.000 0.298 155 H C 2.440 177.606 175.328 -0.270 0.000 1.087 155 H CA 1.766 57.605 56.048 -0.347 0.000 1.291 155 H CB -0.380 29.344 29.762 -0.062 0.000 1.369 155 H HN 0.301 nan 8.280 nan 0.000 0.492 156 L N 0.323 121.540 121.223 -0.010 0.000 2.013 156 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 156 L C 2.404 179.219 176.870 -0.090 0.000 1.073 156 L CA 1.104 55.918 54.840 -0.044 0.000 0.753 156 L CB -0.425 41.624 42.059 -0.017 0.000 0.890 156 L HN 0.326 nan 8.230 nan 0.000 0.432 157 L N -0.444 120.712 121.223 -0.111 0.000 2.012 157 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 157 L C 2.638 179.418 176.870 -0.150 0.000 1.073 157 L CA 1.219 55.996 54.840 -0.106 0.000 0.748 157 L CB -0.478 41.539 42.059 -0.069 0.000 0.891 157 L HN 0.193 nan 8.230 nan 0.000 0.431 158 K N 0.449 120.684 120.400 -0.275 0.000 2.160 158 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 158 K C 1.836 178.344 176.600 -0.154 0.000 1.047 158 K CA 1.480 57.605 56.287 -0.270 0.000 0.930 158 K CB -0.154 32.048 32.500 -0.498 0.000 0.720 158 K HN 0.247 nan 8.250 nan 0.000 0.450 159 L N -1.442 119.700 121.223 -0.134 0.000 2.253 159 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 159 L C 1.923 178.739 176.870 -0.091 0.000 1.078 159 L CA 0.217 54.994 54.840 -0.104 0.000 0.805 159 L CB 0.045 42.037 42.059 -0.111 0.000 0.963 159 L HN -0.080 nan 8.230 nan 0.000 0.459 160 V N -1.364 118.501 119.914 -0.083 0.000 2.795 160 V HA -0.068 4.052 4.120 -0.000 0.000 0.243 160 V C 2.325 178.383 176.094 -0.059 0.000 1.069 160 V CA 0.546 62.808 62.300 -0.063 0.000 1.089 160 V CB 0.794 32.588 31.823 -0.049 0.000 0.756 160 V HN 0.087 nan 8.190 nan 0.000 0.471 161 V N 0.931 120.804 119.914 -0.067 0.000 2.278 161 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 161 V C 0.066 176.103 176.094 -0.096 0.000 1.062 161 V CA 2.770 65.027 62.300 -0.071 0.000 1.038 161 V CB -1.811 29.971 31.823 -0.068 0.000 0.646 161 V HN 0.487 nan 8.190 nan 0.000 0.447 162 P HA -0.109 nan 4.420 nan 0.000 0.216 162 P C 1.901 179.148 177.300 -0.088 0.000 1.150 162 P CA 1.297 64.331 63.100 -0.110 0.000 0.837 162 P CB -0.085 31.564 31.700 -0.085 0.000 0.786 163 V N -0.981 118.895 119.914 -0.063 0.000 2.261 163 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 163 V C 2.419 178.497 176.094 -0.027 0.000 1.047 163 V CA 1.926 64.202 62.300 -0.041 0.000 1.015 163 V CB -1.199 30.605 31.823 -0.033 0.000 0.642 163 V HN 0.091 nan 8.190 nan 0.000 0.446 164 M N -0.734 118.852 119.600 -0.024 0.000 2.106 164 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 164 M C 2.452 178.754 176.300 0.004 0.000 1.068 164 M CA 1.951 57.254 55.300 0.005 0.000 1.100 164 M CB -0.528 32.069 32.600 -0.006 0.000 1.351 164 M HN 0.218 nan 8.290 nan 0.000 0.404 165 R N -0.101 120.356 120.500 -0.072 0.000 2.081 165 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 165 R C 2.303 178.576 176.300 -0.045 0.000 1.131 165 R CA 1.006 57.024 56.100 -0.137 0.000 0.960 165 R CB -0.290 29.775 30.300 -0.391 0.000 0.856 165 R HN 0.203 nan 8.270 nan 0.000 0.436 166 K N 0.989 121.363 120.400 -0.043 0.000 2.097 166 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 166 K C 1.985 178.601 176.600 0.026 0.000 1.049 166 K CA 1.491 57.773 56.287 -0.008 0.000 0.933 166 K CB -0.028 32.461 32.500 -0.019 0.000 0.717 166 K HN 0.310 nan 8.250 nan 0.000 0.442 167 Q N 0.139 119.963 119.800 0.040 0.000 2.311 167 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 167 Q C -0.038 176.034 176.000 0.120 0.000 0.954 167 Q CA 0.033 55.879 55.803 0.071 0.000 0.885 167 Q CB 0.123 28.914 28.738 0.089 0.000 0.963 167 Q HN 0.230 nan 8.270 nan 0.000 0.471 168 N N -0.516 118.263 118.700 0.132 0.000 2.735 168 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 168 N C -1.355 174.290 175.510 0.226 0.000 1.083 168 N CA 1.075 54.224 53.050 0.166 0.000 0.703 168 N CB -1.062 37.510 38.487 0.141 0.000 1.005 168 N HN 0.220 nan 8.380 nan 0.000 0.550 169 F N -0.869 119.100 119.950 0.032 0.000 2.639 169 F HA 0.551 5.078 4.527 0.000 0.000 0.320 169 F C -0.395 175.411 175.800 0.010 0.000 1.128 169 F CA 0.019 58.031 58.000 0.020 0.000 1.037 169 F CB 1.565 40.563 39.000 -0.003 0.000 1.288 169 F HN 0.013 nan 8.300 nan 0.000 0.463 170 G N 4.857 113.391 108.800 -0.445 0.000 2.752 170 G HA2 0.542 4.502 3.960 -0.000 0.000 0.298 170 G HA3 0.542 4.502 3.960 -0.000 0.000 0.298 170 G C -2.356 172.391 174.900 -0.255 0.000 1.434 170 G CA -1.050 43.947 45.100 -0.173 0.000 1.004 170 G HN 0.485 nan 8.290 nan 0.000 0.560 171 R N 1.650 122.143 120.500 -0.012 0.000 2.409 171 R HA 0.453 4.793 4.340 -0.000 0.000 0.313 171 R C -0.820 175.500 176.300 0.033 0.000 0.953 171 R CA -0.703 55.396 56.100 -0.002 0.000 0.849 171 R CB 1.813 32.163 30.300 0.084 0.000 1.171 171 R HN 0.486 nan 8.270 nan 0.000 0.458 172 I N 4.249 124.809 120.570 -0.016 0.000 2.354 172 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 172 I C 0.079 176.195 176.117 -0.001 0.000 0.989 172 I CA -0.478 60.821 61.300 -0.001 0.000 1.188 172 I CB 1.323 39.314 38.000 -0.015 0.000 1.342 172 I HN 0.256 nan 8.210 nan 0.000 0.457 173 I N 5.998 126.587 120.570 0.032 0.000 2.411 173 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 173 I C -0.535 175.668 176.117 0.144 0.000 1.012 173 I CA -0.562 60.777 61.300 0.066 0.000 1.119 173 I CB 1.112 39.160 38.000 0.079 0.000 1.261 173 I HN 0.532 nan 8.210 nan 0.000 0.448 174 N N 5.031 123.813 118.700 0.137 0.000 2.443 174 N HA 0.473 5.213 4.740 -0.000 0.000 0.293 174 N C -1.012 174.710 175.510 0.354 0.000 1.159 174 N CA -0.427 52.741 53.050 0.197 0.000 0.904 174 N CB 1.581 40.116 38.487 0.081 0.000 1.214 174 N HN 0.226 nan 8.380 nan 0.000 0.513 175 Y N -0.440 119.873 120.300 0.022 0.000 2.360 175 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 175 Y C 1.066 176.993 175.900 0.046 0.000 1.039 175 Y CA -0.943 57.186 58.100 0.048 0.000 1.109 175 Y CB 1.270 39.787 38.460 0.096 0.000 1.201 175 Y HN 0.555 nan 8.280 nan 0.000 0.458 176 G N 1.809 110.692 108.800 0.139 0.000 3.008 176 G HA2 0.634 4.594 3.960 -0.000 0.000 0.181 176 G HA3 0.634 4.594 3.960 -0.000 0.000 0.181 176 G C -1.376 173.669 174.900 0.242 0.000 1.309 176 G CA -0.668 44.473 45.100 0.069 0.000 1.009 176 G HN 0.493 nan 8.290 nan 0.000 0.584 177 F N -2.051 117.975 119.950 0.128 0.000 2.650 177 F HA 0.677 5.204 4.527 -0.000 0.000 0.320 177 F C -0.378 175.427 175.800 0.009 0.000 1.091 177 F CA -1.619 56.473 58.000 0.154 0.000 0.962 177 F CB 1.203 40.408 39.000 0.341 0.000 1.363 177 F HN 0.564 nan 8.300 nan 0.000 0.482 178 Q N 1.014 120.907 119.800 0.155 0.000 2.289 178 Q HA 0.498 4.838 4.340 -0.000 0.000 0.273 178 Q C 0.637 176.597 176.000 -0.067 0.000 1.029 178 Q CA 0.568 56.368 55.803 -0.006 0.000 0.896 178 Q CB 0.853 29.603 28.738 0.021 0.000 1.182 178 Q HN 1.760 nan 8.270 nan 0.000 0.385 179 G N 1.913 110.628 108.800 -0.141 0.000 2.175 179 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 179 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 179 G C 0.862 175.604 174.900 -0.264 0.000 0.982 179 G CA 0.192 45.220 45.100 -0.121 0.000 0.641 179 G HN 1.322 nan 8.290 nan 0.000 0.527 180 A N 0.504 122.963 122.820 -0.602 0.000 1.948 180 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 180 A C 1.944 179.325 177.584 -0.338 0.000 1.177 180 A CA 2.541 54.099 52.037 -0.798 0.000 0.636 180 A CB -0.462 17.945 19.000 -0.988 0.000 0.815 180 A HN 0.632 nan 8.150 nan 0.000 0.449 181 D N -0.123 120.143 120.400 -0.224 0.000 2.350 181 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 181 D C 1.840 178.095 176.300 -0.075 0.000 0.968 181 D CA 1.295 55.220 54.000 -0.126 0.000 0.894 181 D CB -0.108 40.635 40.800 -0.095 0.000 0.909 181 D HN 0.486 nan 8.370 nan 0.000 0.520 182 S N -0.791 114.868 115.700 -0.067 0.000 2.634 182 S HA 0.385 4.855 4.470 -0.000 0.000 0.221 182 S C 1.096 175.697 174.600 0.002 0.000 0.952 182 S CA 0.296 58.483 58.200 -0.021 0.000 0.930 182 S CB -0.223 62.975 63.200 -0.003 0.000 0.780 182 S HN 0.424 nan 8.310 nan 0.000 0.498 183 A N 1.856 124.671 122.820 -0.009 0.000 2.560 183 A HA -0.092 4.228 4.320 -0.000 0.000 0.299 183 A C -1.453 176.181 177.584 0.083 0.000 1.484 183 A CA 0.465 52.522 52.037 0.034 0.000 0.749 183 A CB -2.380 16.637 19.000 0.028 0.000 1.072 183 A HN 0.643 nan 8.150 nan 0.000 0.426 184 P HA 0.533 nan 4.420 nan 0.000 0.278 184 P C 0.620 178.028 177.300 0.180 0.000 1.258 184 P CA 0.465 63.649 63.100 0.139 0.000 0.811 184 P CB 0.772 32.553 31.700 0.136 0.000 1.063 185 G N 0.117 108.998 108.800 0.136 0.000 2.476 185 G HA2 0.327 4.287 3.960 -0.000 0.000 0.269 185 G HA3 0.327 4.287 3.960 -0.000 0.000 0.269 185 G C -1.595 173.412 174.900 0.178 0.000 1.195 185 G CA -0.274 44.912 45.100 0.143 0.000 0.843 185 G HN 0.512 nan 8.290 nan 0.000 0.545 186 W N 3.923 125.195 121.300 -0.047 0.000 2.521 186 W HA 0.423 5.082 4.660 -0.000 0.000 0.310 186 W C -0.455 176.005 176.519 -0.097 0.000 1.000 186 W CA -2.272 55.014 57.345 -0.099 0.000 1.353 186 W CB 0.585 29.937 29.460 -0.180 0.000 1.276 186 W HN 0.447 nan 8.180 nan 0.000 0.417 187 I N 7.131 127.830 120.570 0.214 0.000 2.752 187 I HA -0.162 4.008 4.170 -0.000 0.000 0.289 187 I C 0.258 176.280 176.117 -0.158 0.000 1.197 187 I CA 1.167 62.392 61.300 -0.126 0.000 1.432 187 I CB 0.315 38.157 38.000 -0.264 0.000 1.359 187 I HN 0.648 nan 8.210 nan 0.000 0.571 188 Y N 3.537 123.825 120.300 -0.019 0.000 4.907 188 Y HA -0.262 4.288 4.550 0.001 0.000 0.246 188 Y C 0.904 176.671 175.900 -0.222 0.000 0.968 188 Y CA 0.574 58.627 58.100 -0.079 0.000 1.961 188 Y CB -1.826 36.584 38.460 -0.084 0.000 1.487 188 Y HN 0.627 nan 8.280 nan 0.000 0.575 189 R N -0.506 119.853 120.500 -0.235 0.000 2.698 189 R HA 0.341 4.681 4.340 -0.000 0.000 0.422 189 R C 1.327 177.516 176.300 -0.186 0.000 1.073 189 R CA 0.580 56.420 56.100 -0.434 0.000 1.054 189 R CB 0.125 29.669 30.300 -1.261 0.000 1.373 189 R HN 0.304 nan 8.270 nan 0.000 0.593 190 S N -0.189 115.444 115.700 -0.112 0.000 2.392 190 S HA -0.313 4.157 4.470 -0.000 0.000 0.225 190 S C 2.141 176.675 174.600 -0.110 0.000 1.041 190 S CA 1.470 59.615 58.200 -0.092 0.000 1.100 190 S CB -0.553 62.570 63.200 -0.128 0.000 1.029 190 S HN 0.338 nan 8.310 nan 0.000 0.424 191 A N 1.048 123.700 122.820 -0.280 0.000 1.908 191 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 191 A C 2.054 179.485 177.584 -0.256 0.000 1.181 191 A CA 1.702 53.518 52.037 -0.368 0.000 0.627 191 A CB -1.188 17.512 19.000 -0.499 0.000 0.818 191 A HN 0.584 nan 8.150 nan 0.000 0.445 192 F N 0.924 120.709 119.950 -0.275 0.000 2.075 192 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 192 F C 2.571 178.337 175.800 -0.056 0.000 1.113 192 F CA 1.386 59.275 58.000 -0.185 0.000 1.218 192 F CB -0.543 38.288 39.000 -0.282 0.000 0.984 192 F HN 0.252 nan 8.300 nan 0.000 0.472 193 A N 0.440 123.274 122.820 0.023 0.000 1.877 193 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 193 A C 2.427 180.084 177.584 0.121 0.000 1.186 193 A CA 2.026 54.123 52.037 0.099 0.000 0.620 193 A CB -1.659 17.448 19.000 0.179 0.000 0.822 193 A HN 0.539 nan 8.150 nan 0.000 0.443 194 A N -0.149 122.684 122.820 0.022 0.000 1.883 194 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 194 A C 2.529 180.070 177.584 -0.072 0.000 1.186 194 A CA 2.458 54.495 52.037 -0.000 0.000 0.624 194 A CB -1.094 17.906 19.000 -0.000 0.000 0.822 194 A HN 1.124 nan 8.150 nan 0.000 0.444 195 A N -0.787 121.922 122.820 -0.185 0.000 1.898 195 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 195 A C 2.101 179.594 177.584 -0.152 0.000 1.181 195 A CA 1.766 53.678 52.037 -0.209 0.000 0.620 195 A CB -0.310 18.520 19.000 -0.284 0.000 0.819 195 A HN 0.340 nan 8.150 nan 0.000 0.442 196 K N -0.229 120.071 120.400 -0.166 0.000 2.103 196 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 196 K C 2.002 178.607 176.600 0.009 0.000 1.052 196 K CA 1.147 57.391 56.287 -0.071 0.000 0.945 196 K CB -0.881 31.623 32.500 0.008 0.000 0.722 196 K HN 0.335 nan 8.250 nan 0.000 0.443 197 V N 0.925 120.890 119.914 0.085 0.000 2.295 197 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 197 V C 2.434 178.522 176.094 -0.010 0.000 1.049 197 V CA 2.199 64.520 62.300 0.034 0.000 1.024 197 V CB -1.074 30.810 31.823 0.101 0.000 0.648 197 V HN 0.404 nan 8.190 nan 0.000 0.447 198 G N -0.228 108.564 108.800 -0.014 0.000 2.469 198 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 198 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 198 G C 1.586 176.461 174.900 -0.042 0.000 1.150 198 G CA 1.220 46.301 45.100 -0.030 0.000 0.763 198 G HN 0.443 nan 8.290 nan 0.000 0.561 199 L N 0.776 121.970 121.223 -0.049 0.000 2.083 199 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 199 L C 2.958 179.797 176.870 -0.051 0.000 1.083 199 L CA 1.197 56.010 54.840 -0.045 0.000 0.752 199 L CB -0.358 41.676 42.059 -0.042 0.000 0.899 199 L HN 0.098 nan 8.230 nan 0.000 0.433 200 V N -1.266 118.611 119.914 -0.062 0.000 2.252 200 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 200 V C 2.719 178.770 176.094 -0.072 0.000 1.056 200 V CA 2.012 64.266 62.300 -0.076 0.000 1.022 200 V CB -1.060 30.707 31.823 -0.092 0.000 0.641 200 V HN 0.629 nan 8.190 nan 0.000 0.445 201 S N -0.510 115.157 115.700 -0.056 0.000 2.370 201 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 201 S C 1.931 176.485 174.600 -0.076 0.000 1.033 201 S CA 2.147 60.315 58.200 -0.053 0.000 1.011 201 S CB -0.365 62.817 63.200 -0.030 0.000 0.852 201 S HN 0.420 nan 8.310 nan 0.000 0.457 202 L N 1.142 122.327 121.223 -0.064 0.000 2.056 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 202 L C 2.508 179.327 176.870 -0.085 0.000 1.078 202 L CA 2.037 56.842 54.840 -0.058 0.000 0.749 202 L CB -1.044 40.996 42.059 -0.031 0.000 0.901 202 L HN 0.284 nan 8.230 nan 0.000 0.433 203 T N -0.565 113.936 114.554 -0.088 0.000 2.720 203 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 203 T C 1.896 176.483 174.700 -0.188 0.000 1.037 203 T CA 1.724 63.761 62.100 -0.104 0.000 1.144 203 T CB -0.138 68.681 68.868 -0.082 0.000 0.864 203 T HN 0.322 nan 8.240 nan 0.000 0.444 204 K N 0.411 120.665 120.400 -0.243 0.000 2.025 204 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 204 K C 2.671 178.788 176.600 -0.804 0.000 1.049 204 K CA 1.476 57.481 56.287 -0.469 0.000 0.933 204 K CB -0.363 31.942 32.500 -0.326 0.000 0.714 204 K HN 0.235 nan 8.250 nan 0.000 0.438 205 T N 1.188 115.476 114.554 -0.444 0.000 2.708 205 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 205 T C 2.017 176.594 174.700 -0.204 0.000 1.037 205 T CA 1.275 63.205 62.100 -0.285 0.000 1.146 205 T CB -0.222 68.596 68.868 -0.083 0.000 0.865 205 T HN -0.058 nan 8.240 nan 0.000 0.435 206 V N 1.653 121.475 119.914 -0.154 0.000 2.407 206 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 206 V C 2.849 178.888 176.094 -0.091 0.000 1.055 206 V CA 1.539 63.792 62.300 -0.078 0.000 1.049 206 V CB -1.206 30.586 31.823 -0.051 0.000 0.662 206 V HN 0.534 nan 8.190 nan 0.000 0.455 207 A N -0.392 122.312 122.820 -0.193 0.000 1.883 207 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 207 A C 2.057 179.636 177.584 -0.007 0.000 1.186 207 A CA 2.092 54.045 52.037 -0.139 0.000 0.624 207 A CB -0.713 18.169 19.000 -0.197 0.000 0.822 207 A HN 0.581 nan 8.150 nan 0.000 0.444 208 Y N 0.162 120.462 120.300 0.000 0.000 2.263 208 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 208 Y C 2.280 178.187 175.900 0.011 0.000 1.130 208 Y CA 0.817 58.916 58.100 -0.001 0.000 1.179 208 Y CB -0.980 37.479 38.460 -0.002 0.000 0.998 208 Y HN 0.440 nan 8.280 nan 0.000 0.532 209 E N -0.113 120.178 120.200 0.151 0.000 2.208 209 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 209 E C 1.089 177.779 176.600 0.150 0.000 0.988 209 E CA 1.046 57.523 56.400 0.129 0.000 0.828 209 E CB 0.065 29.826 29.700 0.101 0.000 0.763 209 E HN 0.412 nan 8.360 nan 0.000 0.478 210 E N -0.610 119.668 120.200 0.130 0.000 2.583 210 E HA 0.177 4.527 4.350 -0.000 0.000 0.213 210 E C 1.294 177.972 176.600 0.130 0.000 0.989 210 E CA 0.104 56.620 56.400 0.194 0.000 0.991 210 E CB 0.838 30.610 29.700 0.121 0.000 1.040 210 E HN 0.143 nan 8.360 nan 0.000 0.481 211 A N 1.315 124.170 122.820 0.060 0.000 1.940 211 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 211 A C 2.014 179.567 177.584 -0.052 0.000 1.176 211 A CA 1.405 53.448 52.037 0.009 0.000 0.631 211 A CB -0.344 18.671 19.000 0.026 0.000 0.814 211 A HN 0.170 nan 8.150 nan 0.000 0.446 212 E N -1.694 118.418 120.200 -0.146 0.000 2.219 212 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 212 E C 0.574 176.927 176.600 -0.412 0.000 0.998 212 E CA 1.414 57.592 56.400 -0.371 0.000 0.818 212 E CB -0.194 29.075 29.700 -0.718 0.000 0.741 212 E HN 0.853 nan 8.360 nan 0.000 0.477 213 Y N -1.165 119.130 120.300 -0.008 0.000 2.555 213 Y HA 0.296 4.846 4.550 -0.000 0.000 0.259 213 Y C 1.270 177.159 175.900 -0.019 0.000 1.179 213 Y CA 0.220 58.316 58.100 -0.006 0.000 1.230 213 Y CB 1.076 39.533 38.460 -0.005 0.000 1.146 213 Y HN 0.042 nan 8.280 nan 0.000 0.526 214 G N 0.896 109.724 108.800 0.046 0.000 2.143 214 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 214 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 214 G C -0.056 174.762 174.900 -0.135 0.000 0.991 214 G CA 0.080 45.164 45.100 -0.026 0.000 0.689 214 G HN 0.334 nan 8.290 nan 0.000 0.522 215 I N 1.768 122.299 120.570 -0.065 0.000 2.359 215 I HA 0.532 4.702 4.170 -0.000 0.000 0.294 215 I C 0.769 176.823 176.117 -0.105 0.000 0.987 215 I CA -0.228 61.006 61.300 -0.110 0.000 1.225 215 I CB 1.857 39.842 38.000 -0.026 0.000 1.366 215 I HN 0.239 nan 8.210 nan 0.000 0.466 216 T N 2.706 117.170 114.554 -0.150 0.000 2.855 216 T HA 0.846 5.196 4.350 -0.000 0.000 0.281 216 T C -0.540 174.106 174.700 -0.089 0.000 1.007 216 T CA -0.820 61.213 62.100 -0.112 0.000 1.009 216 T CB 1.928 70.716 68.868 -0.132 0.000 0.983 216 T HN 0.680 nan 8.240 nan 0.000 0.455 217 A N 3.339 126.114 122.820 -0.075 0.000 2.343 217 A HA 0.781 5.101 4.320 -0.000 0.000 0.308 217 A C -0.484 177.059 177.584 -0.068 0.000 1.092 217 A CA -0.893 51.103 52.037 -0.068 0.000 0.751 217 A CB 0.850 19.807 19.000 -0.072 0.000 1.203 217 A HN 0.859 nan 8.150 nan 0.000 0.452 218 N N 0.986 119.654 118.700 -0.054 0.000 2.455 218 N HA 0.565 5.305 4.740 -0.000 0.000 0.278 218 N C -1.304 174.186 175.510 -0.034 0.000 1.291 218 N CA -0.529 52.492 53.050 -0.049 0.000 0.780 218 N CB 2.169 40.627 38.487 -0.049 0.000 1.520 218 N HN 0.769 nan 8.380 nan 0.000 0.486 219 M N 1.240 120.815 119.600 -0.043 0.000 2.393 219 M HA 0.465 4.945 4.480 -0.000 0.000 0.316 219 M C -1.703 174.550 176.300 -0.079 0.000 1.087 219 M CA -0.663 54.612 55.300 -0.042 0.000 0.937 219 M CB 1.667 34.238 32.600 -0.049 0.000 1.668 219 M HN 0.146 nan 8.290 nan 0.000 0.438 220 V N 3.874 123.707 119.914 -0.135 0.000 2.459 220 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 220 V C -0.890 175.080 176.094 -0.207 0.000 1.029 220 V CA -0.607 61.571 62.300 -0.203 0.000 0.874 220 V CB 1.637 33.271 31.823 -0.314 0.000 0.985 220 V HN 0.991 nan 8.190 nan 0.000 0.438 221 C N 7.440 126.658 119.300 -0.138 0.000 2.258 221 C HA 0.468 4.928 4.460 -0.000 0.000 0.321 221 C C -2.282 172.678 174.990 -0.051 0.000 1.168 221 C CA -1.495 57.475 59.018 -0.078 0.000 1.531 221 C CB 0.366 28.054 27.740 -0.087 0.000 2.095 221 C HN 0.634 nan 8.230 nan 0.000 0.449 222 P HA 0.291 nan 4.420 nan 0.000 0.279 222 P C 0.407 177.746 177.300 0.065 0.000 1.239 222 P CA 0.574 63.679 63.100 0.009 0.000 0.789 222 P CB 0.970 32.690 31.700 0.033 0.000 0.933 223 G N 1.426 110.253 108.800 0.045 0.000 2.873 223 G HA2 0.075 4.035 3.960 -0.000 0.000 0.170 223 G HA3 0.075 4.035 3.960 -0.000 0.000 0.170 223 G C -0.755 174.189 174.900 0.073 0.000 1.608 223 G CA -0.118 45.017 45.100 0.058 0.000 1.084 223 G HN 0.438 nan 8.290 nan 0.000 0.563 224 D N 0.232 120.669 120.400 0.061 0.000 2.441 224 D HA 0.349 4.989 4.640 -0.000 0.000 0.221 224 D C -0.110 176.212 176.300 0.037 0.000 1.156 224 D CA -0.054 53.981 54.000 0.059 0.000 0.896 224 D CB -0.020 40.820 40.800 0.066 0.000 1.028 224 D HN 0.105 nan 8.370 nan 0.000 0.509 225 I N 3.340 123.928 120.570 0.030 0.000 2.307 225 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 225 I C 0.511 176.633 176.117 0.008 0.000 1.021 225 I CA -0.749 60.564 61.300 0.020 0.000 1.224 225 I CB 1.123 39.139 38.000 0.026 0.000 1.376 225 I HN 0.204 nan 8.210 nan 0.000 0.470 226 I N 4.648 125.221 120.570 0.006 0.000 2.359 226 I HA 0.826 4.996 4.170 -0.000 0.000 0.294 226 I C 1.181 177.293 176.117 -0.008 0.000 0.987 226 I CA 0.093 61.390 61.300 -0.005 0.000 1.225 226 I CB 0.574 38.574 38.000 0.001 0.000 1.366 226 I HN 0.904 nan 8.210 nan 0.000 0.466 227 G N 3.137 111.926 108.800 -0.019 0.000 2.665 227 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.326 227 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.326 227 G C 1.189 176.083 174.900 -0.009 0.000 1.231 227 G CA 2.090 47.177 45.100 -0.020 0.000 0.992 227 G HN 2.340 nan 8.290 nan 0.000 0.549 228 E N -1.158 119.038 120.200 -0.007 0.000 2.209 228 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 228 E C 2.479 179.083 176.600 0.006 0.000 0.993 228 E CA 2.392 58.791 56.400 -0.001 0.000 0.819 228 E CB -0.284 29.415 29.700 -0.002 0.000 0.745 228 E HN 0.690 nan 8.360 nan 0.000 0.477 229 M N -0.144 119.460 119.600 0.006 0.000 2.476 229 M HA 0.084 4.564 4.480 -0.000 0.000 0.262 229 M C 1.993 178.303 176.300 0.018 0.000 1.079 229 M CA 1.092 56.398 55.300 0.011 0.000 1.104 229 M CB 0.166 32.771 32.600 0.010 0.000 1.409 229 M HN 0.242 nan 8.290 nan 0.000 0.467 230 K N -0.263 120.148 120.400 0.018 0.000 2.063 230 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 230 K C 1.284 177.907 176.600 0.038 0.000 1.048 230 K CA 1.467 57.772 56.287 0.029 0.000 0.928 230 K CB -0.096 32.420 32.500 0.026 0.000 0.713 230 K HN 0.446 nan 8.250 nan 0.000 0.442 231 E N -0.178 120.042 120.200 0.033 0.000 2.474 231 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 231 E C -0.341 176.281 176.600 0.037 0.000 1.039 231 E CA -0.447 55.977 56.400 0.040 0.000 0.881 231 E CB 0.846 30.568 29.700 0.037 0.000 0.970 231 E HN 0.219 nan 8.360 nan 0.000 0.486 232 A N 0.709 123.546 122.820 0.029 0.000 2.264 232 A HA 0.399 4.719 4.320 -0.000 0.000 0.304 232 A C 0.229 177.828 177.584 0.026 0.000 1.100 232 A CA -0.330 51.721 52.037 0.024 0.000 0.839 232 A CB 1.191 20.201 19.000 0.017 0.000 1.121 232 A HN 0.025 nan 8.150 nan 0.000 0.496 233 T N -0.016 114.552 114.554 0.022 0.000 2.902 233 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 233 T C 1.598 176.306 174.700 0.014 0.000 0.992 233 T CA -0.351 61.762 62.100 0.021 0.000 1.015 233 T CB 0.090 68.971 68.868 0.021 0.000 1.044 233 T HN 0.392 nan 8.240 nan 0.000 0.520 234 I N 1.699 122.276 120.570 0.011 0.000 2.163 234 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 234 I C 2.900 179.020 176.117 0.004 0.000 1.085 234 I CA 1.156 62.459 61.300 0.005 0.000 1.347 234 I CB -0.274 37.727 38.000 0.001 0.000 1.044 234 I HN 0.654 nan 8.210 nan 0.000 0.408 235 Q N 0.685 120.488 119.800 0.005 0.000 2.133 235 Q HA -0.284 4.056 4.340 -0.000 0.000 0.208 235 Q C 2.087 178.089 176.000 0.004 0.000 0.991 235 Q CA 1.999 57.805 55.803 0.004 0.000 0.867 235 Q CB -0.229 28.512 28.738 0.005 0.000 0.911 235 Q HN 0.605 nan 8.270 nan 0.000 0.417 236 E N -0.304 119.899 120.200 0.006 0.000 2.072 236 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 236 E C 1.889 178.492 176.600 0.005 0.000 0.985 236 E CA 0.851 57.254 56.400 0.006 0.000 0.801 236 E CB -0.103 29.601 29.700 0.008 0.000 0.750 236 E HN 0.355 nan 8.360 nan 0.000 0.452 237 A N 1.222 124.046 122.820 0.005 0.000 1.972 237 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 237 A C 2.066 179.651 177.584 0.002 0.000 1.169 237 A CA 1.423 53.462 52.037 0.004 0.000 0.635 237 A CB -0.388 18.615 19.000 0.005 0.000 0.810 237 A HN 0.043 nan 8.150 nan 0.000 0.446 238 R N -1.081 119.420 120.500 0.001 0.000 2.235 238 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 238 R C 2.148 178.448 176.300 0.000 0.000 1.059 238 R CA 1.203 57.303 56.100 0.000 0.000 0.997 238 R CB -0.136 30.163 30.300 -0.001 0.000 0.884 238 R HN 0.689 nan 8.270 nan 0.000 0.462 239 Q N -0.744 119.057 119.800 0.001 0.000 2.302 239 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 239 Q C -0.348 175.653 176.000 0.001 0.000 0.936 239 Q CA 0.542 56.345 55.803 0.001 0.000 0.886 239 Q CB 0.552 29.290 28.738 0.001 0.000 0.986 239 Q HN 0.053 nan 8.270 nan 0.000 0.487 248 G N 1.131 109.933 108.800 0.003 0.000 2.529 248 G HA2 0.369 4.329 3.960 -0.000 0.000 0.238 248 G HA3 0.369 4.329 3.960 -0.000 0.000 0.238 248 G C -1.317 173.584 174.900 0.002 0.000 1.207 248 G CA -0.499 44.602 45.100 0.001 0.000 0.928 248 G HN 0.273 nan 8.290 nan 0.000 0.495 249 R N -0.153 120.347 120.500 0.000 0.000 2.679 249 R HA 0.544 4.884 4.340 -0.000 0.000 0.268 249 R C 0.443 176.745 176.300 0.003 0.000 1.044 249 R CA 0.461 56.562 56.100 0.001 0.000 1.105 249 R CB 0.696 30.995 30.300 -0.000 0.000 0.989 249 R HN 0.442 nan 8.270 nan 0.000 0.447 250 S N 1.183 116.886 115.700 0.005 0.000 2.560 250 S HA 0.199 4.669 4.470 -0.000 0.000 0.284 250 S C 0.478 175.082 174.600 0.006 0.000 1.327 250 S CA -0.070 58.134 58.200 0.007 0.000 1.055 250 S CB 0.220 63.425 63.200 0.008 0.000 0.868 250 S HN 0.754 nan 8.310 nan 0.000 0.506 251 G N 2.391 111.195 108.800 0.007 0.000 2.569 251 G HA2 0.485 4.445 3.960 -0.000 0.000 0.249 251 G HA3 0.485 4.445 3.960 -0.000 0.000 0.249 251 G C 0.029 174.935 174.900 0.010 0.000 1.216 251 G CA 0.104 45.208 45.100 0.006 0.000 0.845 251 G HN 1.008 nan 8.290 nan 0.000 0.568 252 T N -2.434 112.126 114.554 0.010 0.000 2.865 252 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 252 T C 1.420 176.133 174.700 0.021 0.000 1.119 252 T CA 0.187 62.297 62.100 0.016 0.000 1.007 252 T CB 1.509 70.386 68.868 0.015 0.000 1.225 252 T HN 0.770 nan 8.240 nan 0.000 0.515 253 G N -0.267 108.553 108.800 0.032 0.000 2.442 253 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 253 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 253 G C 1.106 176.029 174.900 0.038 0.000 1.141 253 G CA 1.159 46.286 45.100 0.045 0.000 0.763 253 G HN 0.946 nan 8.290 nan 0.000 0.554 254 E N 0.525 120.743 120.200 0.031 0.000 2.085 254 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 254 E C 1.861 178.468 176.600 0.012 0.000 0.994 254 E CA 1.250 57.665 56.400 0.025 0.000 0.801 254 E CB -0.127 29.585 29.700 0.022 0.000 0.743 254 E HN 0.356 nan 8.360 nan 0.000 0.453 255 D N 0.524 120.926 120.400 0.003 0.000 2.133 255 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 255 D C 1.938 178.227 176.300 -0.019 0.000 0.997 255 D CA 1.102 55.095 54.000 -0.011 0.000 0.840 255 D CB -0.032 40.760 40.800 -0.014 0.000 0.947 255 D HN 0.307 nan 8.370 nan 0.000 0.452 256 I N 1.227 121.787 120.570 -0.017 0.000 2.286 256 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 256 I C 2.655 178.762 176.117 -0.017 0.000 1.104 256 I CA 0.494 61.769 61.300 -0.043 0.000 1.397 256 I CB -1.399 36.573 38.000 -0.047 0.000 1.072 256 I HN -0.139 nan 8.210 nan 0.000 0.417 257 A N 1.964 124.794 122.820 0.017 0.000 1.940 257 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 257 A C 2.429 180.030 177.584 0.027 0.000 1.176 257 A CA 1.918 53.975 52.037 0.033 0.000 0.631 257 A CB -0.640 18.386 19.000 0.044 0.000 0.814 257 A HN 0.565 nan 8.150 nan 0.000 0.446 258 R N -1.442 119.069 120.500 0.019 0.000 2.153 258 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 258 R C 1.708 178.036 176.300 0.047 0.000 1.072 258 R CA 1.687 57.803 56.100 0.026 0.000 0.990 258 R CB -1.083 29.220 30.300 0.006 0.000 0.889 258 R HN 0.287 nan 8.270 nan 0.000 0.452 259 T N 1.867 116.436 114.554 0.024 0.000 2.812 259 T HA 0.052 4.402 4.350 -0.000 0.000 0.264 259 T C 1.964 176.710 174.700 0.077 0.000 1.042 259 T CA 1.219 63.349 62.100 0.051 0.000 1.140 259 T CB -0.114 68.749 68.868 -0.008 0.000 0.870 259 T HN 0.132 nan 8.240 nan 0.000 0.445 260 I N 1.087 121.664 120.570 0.011 0.000 2.226 260 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 260 I C 2.808 178.895 176.117 -0.050 0.000 1.100 260 I CA 1.006 62.291 61.300 -0.025 0.000 1.374 260 I CB -0.418 37.573 38.000 -0.015 0.000 1.057 260 I HN 0.250 nan 8.210 nan 0.000 0.413 261 S N 0.694 116.396 115.700 0.004 0.000 2.370 261 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 261 S C 2.051 176.678 174.600 0.045 0.000 1.033 261 S CA 1.469 59.679 58.200 0.017 0.000 1.011 261 S CB -0.441 62.800 63.200 0.068 0.000 0.852 261 S HN 0.450 nan 8.310 nan 0.000 0.457 262 F N 2.048 121.968 119.950 -0.050 0.000 2.102 262 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 262 F C 1.741 177.509 175.800 -0.053 0.000 1.105 262 F CA 1.455 59.433 58.000 -0.037 0.000 1.239 262 F CB -0.452 38.529 39.000 -0.031 0.000 0.991 262 F HN 0.187 nan 8.300 nan 0.000 0.474 263 L N -0.722 120.386 121.223 -0.192 0.000 2.265 263 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 263 L C 2.266 178.958 176.870 -0.298 0.000 1.117 263 L CA 0.781 55.444 54.840 -0.295 0.000 0.782 263 L CB -0.891 41.087 42.059 -0.135 0.000 0.914 263 L HN 0.274 nan 8.230 nan 0.000 0.441 264 C N -0.511 118.589 119.300 -0.334 0.000 2.594 264 C HA 0.038 4.498 4.460 -0.000 0.000 0.265 264 C C 1.295 176.161 174.990 -0.208 0.000 1.351 264 C CA -0.660 58.045 59.018 -0.521 0.000 1.744 264 C CB -0.991 26.008 27.740 -1.235 0.000 1.890 264 C HN 0.402 nan 8.230 nan 0.000 0.551 265 E N 1.613 121.743 120.200 -0.117 0.000 2.422 265 E HA -0.034 4.316 4.350 -0.000 0.000 0.260 265 E C 0.253 176.928 176.600 0.125 0.000 1.108 265 E CA -0.046 56.377 56.400 0.037 0.000 0.943 265 E CB 0.471 30.156 29.700 -0.025 0.000 0.961 265 E HN 0.294 nan 8.360 nan 0.000 0.443 266 D N 1.370 121.890 120.400 0.199 0.000 2.123 266 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 266 D C 0.673 177.053 176.300 0.133 0.000 0.992 266 D CA 1.288 55.437 54.000 0.248 0.000 0.833 266 D CB -0.086 40.812 40.800 0.163 0.000 0.954 266 D HN 0.355 nan 8.370 nan 0.000 0.455 267 D N -0.414 120.018 120.400 0.052 0.000 2.324 267 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 267 D C 0.449 176.708 176.300 -0.069 0.000 1.095 267 D CA 0.234 54.238 54.000 0.008 0.000 0.871 267 D CB 0.081 40.893 40.800 0.020 0.000 0.906 267 D HN -0.027 nan 8.370 nan 0.000 0.522 268 S N 0.940 116.561 115.700 -0.132 0.000 2.583 268 S HA -0.040 4.430 4.470 -0.000 0.000 0.239 268 S C 1.337 175.842 174.600 -0.157 0.000 0.966 268 S CA -0.418 57.636 58.200 -0.243 0.000 0.973 268 S CB 0.271 63.198 63.200 -0.455 0.000 0.794 268 S HN 0.328 nan 8.310 nan 0.000 0.463 269 D N 1.340 121.686 120.400 -0.091 0.000 2.264 269 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 269 D C 1.403 177.660 176.300 -0.071 0.000 0.966 269 D CA 0.775 54.722 54.000 -0.088 0.000 0.864 269 D CB -0.086 40.684 40.800 -0.050 0.000 0.933 269 D HN 0.301 nan 8.370 nan 0.000 0.499 270 M N 0.281 119.849 119.600 -0.054 0.000 2.506 270 M HA 0.188 4.668 4.480 -0.000 0.000 0.260 270 M C 0.787 177.068 176.300 -0.032 0.000 1.104 270 M CA 0.124 55.404 55.300 -0.033 0.000 1.112 270 M CB -0.043 32.548 32.600 -0.016 0.000 1.401 270 M HN -0.038 nan 8.290 nan 0.000 0.473 271 I N 0.743 121.279 120.570 -0.056 0.000 2.308 271 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 271 I C 0.406 176.491 176.117 -0.054 0.000 1.078 271 I CA 0.019 61.292 61.300 -0.045 0.000 1.292 271 I CB 0.317 38.282 38.000 -0.059 0.000 1.423 271 I HN -0.028 nan 8.210 nan 0.000 0.493 272 T N 3.387 117.925 114.554 -0.026 0.000 2.868 272 T HA 0.547 4.897 4.350 -0.000 0.000 0.306 272 T C 0.559 175.255 174.700 -0.007 0.000 1.224 272 T CA 0.219 62.301 62.100 -0.029 0.000 1.012 272 T CB 1.577 70.429 68.868 -0.026 0.000 1.221 272 T HN 0.867 nan 8.240 nan 0.000 0.499 273 G N 1.979 110.757 108.800 -0.038 0.000 2.168 273 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 273 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 273 G C 0.278 175.162 174.900 -0.026 0.000 0.997 273 G CA 1.154 46.224 45.100 -0.051 0.000 0.708 273 G HN 1.453 nan 8.290 nan 0.000 0.520 274 T N -1.885 112.654 114.554 -0.025 0.000 2.925 274 T HA 0.744 5.094 4.350 -0.000 0.000 0.285 274 T C -0.254 174.425 174.700 -0.034 0.000 1.021 274 T CA -0.985 61.104 62.100 -0.018 0.000 1.042 274 T CB 2.078 70.946 68.868 -0.000 0.000 1.037 274 T HN 0.467 nan 8.240 nan 0.000 0.481 275 I N 2.660 123.206 120.570 -0.039 0.000 2.354 275 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 275 I C -0.180 175.907 176.117 -0.051 0.000 1.007 275 I CA -0.592 60.673 61.300 -0.058 0.000 1.167 275 I CB 1.264 39.216 38.000 -0.080 0.000 1.320 275 I HN 0.619 nan 8.210 nan 0.000 0.458 276 I N 6.016 126.555 120.570 -0.052 0.000 2.304 276 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 276 I C 0.223 176.301 176.117 -0.064 0.000 1.018 276 I CA -0.538 60.735 61.300 -0.045 0.000 1.260 276 I CB 0.489 38.473 38.000 -0.025 0.000 1.390 276 I HN 0.498 nan 8.210 nan 0.000 0.475 277 E N 6.214 126.380 120.200 -0.057 0.000 2.194 277 E HA 0.226 4.576 4.350 -0.000 0.000 0.284 277 E C -0.649 175.922 176.600 -0.048 0.000 1.035 277 E CA -0.317 56.049 56.400 -0.056 0.000 0.836 277 E CB 2.222 31.892 29.700 -0.050 0.000 1.070 277 E HN 0.332 nan 8.360 nan 0.000 0.401 278 V N 3.512 123.397 119.914 -0.049 0.000 2.233 278 V HA 0.052 4.172 4.120 -0.000 0.000 0.261 278 V C 1.030 177.110 176.094 -0.024 0.000 1.076 278 V CA -0.102 62.173 62.300 -0.041 0.000 1.001 278 V CB 0.280 32.071 31.823 -0.053 0.000 1.206 278 V HN 0.789 nan 8.190 nan 0.000 0.468 279 T N -2.339 112.205 114.554 -0.016 0.000 3.003 279 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 279 T C 1.515 176.215 174.700 0.000 0.000 1.003 279 T CA 0.619 62.718 62.100 -0.002 0.000 0.917 279 T CB 0.560 69.430 68.868 0.003 0.000 1.084 279 T HN 1.094 nan 8.240 nan 0.000 0.522 280 G N 1.842 110.637 108.800 -0.008 0.000 2.341 280 G HA2 0.058 4.018 3.960 -0.000 0.000 0.292 280 G HA3 0.058 4.018 3.960 -0.000 0.000 0.292 280 G C 0.865 175.763 174.900 -0.003 0.000 1.021 280 G CA 0.557 45.653 45.100 -0.007 0.000 0.905 280 G HN 1.861 nan 8.290 nan 0.000 0.508 281 A N -3.792 119.026 122.820 -0.003 0.000 2.887 281 A HA -0.057 4.263 4.320 -0.000 0.000 0.257 281 A C 0.753 178.342 177.584 0.009 0.000 1.372 281 A CA 1.377 53.414 52.037 -0.000 0.000 0.879 281 A CB -1.811 17.187 19.000 -0.004 0.000 1.082 281 A HN 1.791 nan 8.150 nan 0.000 0.703 282 V N 1.799 121.722 119.914 0.015 0.000 2.347 282 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 282 V C 0.465 176.581 176.094 0.037 0.000 1.021 282 V CA -0.355 61.961 62.300 0.026 0.000 0.847 282 V CB 1.621 33.460 31.823 0.027 0.000 0.990 282 V HN 0.540 nan 8.190 nan 0.000 0.444 283 D N 3.812 124.241 120.400 0.048 0.000 2.390 283 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 283 D C 0.441 176.784 176.300 0.072 0.000 1.144 283 D CA 0.193 54.238 54.000 0.075 0.000 0.880 283 D CB 2.094 42.957 40.800 0.105 0.000 1.182 283 D HN 0.263 nan 8.370 nan 0.000 0.451 284 V N 4.767 124.703 119.914 0.036 0.000 2.735 284 V HA -0.068 4.052 4.120 -0.000 0.000 0.234 284 V C 2.066 178.113 176.094 -0.078 0.000 1.121 284 V CA 0.514 62.826 62.300 0.020 0.000 1.160 284 V CB -0.424 31.406 31.823 0.011 0.000 0.908 284 V HN 0.731 nan 8.190 nan 0.000 0.495 285 I N -0.514 119.814 120.570 -0.404 0.000 3.241 285 I HA 0.052 4.222 4.170 -0.000 0.000 0.280 285 I C 0.843 176.567 176.117 -0.654 0.000 1.320 285 I CA 0.896 61.663 61.300 -0.887 0.000 1.413 285 I CB -0.746 36.459 38.000 -1.326 0.000 1.060 285 I HN 0.393 nan 8.210 nan 0.000 0.500 286 H N 0.000 119.049 119.070 -0.036 0.000 2.539 286 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 286 H CA 0.000 56.068 56.048 0.033 0.000 1.023 286 H CB 0.000 29.768 29.762 0.010 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496