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 2r09_1_A DATA FIRST_RESID 54 DATA SEQUENCE GHHHHHHGST TQRNAQIAXG RKKFNXDPKK GIQFLIENDL LQSSPEDVAQ DATA SEQUENCE FLYKGEGLNK TVIGDYLGER DDFNIKVLQA FVELHEFADL NLVQALRQFL DATA SEQUENCE WSFRLPGEAQ KIDRXXEAFA SRYCLCNPGV FQSTDTCYVL SFAIIXLNTS DATA SEQUENCE LHNHNVRDKP TAERFITXNR GINEGGDLPE ELLRNLYESI KNEPFKIPED DATA SEQUENCE DGNDLTYTFF NPDREGWLLK LGGRVKTWKR RWFILTDNCL YYFEYTTDKE DATA SEQUENCE PRGIIPLENL SIREVEDPRK PNCFELYNPS HKGQVIKACK TEADGRVVEG DATA SEQUENCE NHVVYRISAP SPEEKEEWXK SIKASISRDP FYDXLATRKR RIA 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 174.926 174.900 0.044 0.000 0.946 54 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 55 H N 1.936 121.042 119.070 0.060 0.000 2.972 55 H HA 0.216 4.772 4.556 -0.000 0.000 0.343 55 H C 0.366 175.747 175.328 0.089 0.000 1.054 55 H CA 0.485 56.528 56.048 -0.008 0.000 1.412 55 H CB 0.007 29.695 29.762 -0.124 0.000 1.385 55 H HN 0.432 nan 8.280 nan 0.000 0.600 56 H N 1.923 120.989 119.070 -0.007 0.000 2.546 56 H HA 0.228 4.784 4.556 -0.000 0.000 0.365 56 H C 0.296 175.475 175.328 -0.248 0.000 1.220 56 H CA -0.452 55.571 56.048 -0.042 0.000 1.386 56 H CB 1.064 30.797 29.762 -0.048 0.000 1.510 56 H HN 0.547 nan 8.280 nan 0.000 0.591 57 H N -0.071 119.013 119.070 0.024 0.000 2.797 57 H HA 0.167 4.723 4.556 -0.000 0.000 0.372 57 H C -0.058 175.199 175.328 -0.119 0.000 1.168 57 H CA -0.819 55.199 56.048 -0.050 0.000 1.163 57 H CB 1.503 31.270 29.762 0.009 0.000 1.778 57 H HN 0.581 nan 8.280 nan 0.000 0.551 58 H N 0.445 119.532 119.070 0.029 0.000 2.757 58 H HA -0.025 4.531 4.556 -0.000 0.000 0.370 58 H C -0.025 175.208 175.328 -0.158 0.000 1.172 58 H CA 0.513 56.462 56.048 -0.165 0.000 1.426 58 H CB 0.634 30.076 29.762 -0.534 0.000 1.438 58 H HN 0.572 nan 8.280 nan 0.000 0.612 59 H N 2.602 121.631 119.070 -0.068 0.000 2.705 59 H HA 0.106 4.662 4.556 -0.000 0.000 0.291 59 H C -0.287 174.951 175.328 -0.150 0.000 1.085 59 H CA -0.646 55.361 56.048 -0.068 0.000 1.357 59 H CB -0.002 29.752 29.762 -0.014 0.000 1.419 59 H HN 0.467 nan 8.280 nan 0.000 0.462 60 H N 3.398 122.652 119.070 0.306 0.000 2.517 60 H HA 0.151 4.707 4.556 -0.000 0.000 0.317 60 H C 0.499 175.898 175.328 0.118 0.000 1.080 60 H CA -0.291 55.843 56.048 0.145 0.000 1.301 60 H CB 1.336 31.159 29.762 0.102 0.000 1.425 60 H HN 0.872 nan 8.280 nan 0.000 0.471 61 G N 1.768 110.647 108.800 0.133 0.000 2.483 61 G HA2 0.083 4.043 3.960 -0.000 0.000 0.248 61 G HA3 0.083 4.043 3.960 -0.000 0.000 0.248 61 G C 0.260 175.202 174.900 0.070 0.000 1.248 61 G CA -0.455 44.671 45.100 0.043 0.000 0.838 61 G HN 0.536 nan 8.290 nan 0.000 0.566 62 S N -0.373 115.360 115.700 0.054 0.000 2.533 62 S HA 0.239 4.709 4.470 -0.000 0.000 0.282 62 S C 1.539 176.156 174.600 0.028 0.000 1.304 62 S CA 0.272 58.499 58.200 0.045 0.000 1.063 62 S CB 0.481 63.706 63.200 0.041 0.000 0.881 62 S HN 0.876 nan 8.310 nan 0.000 0.493 63 T N 1.481 116.049 114.554 0.024 0.000 3.054 63 T HA 0.120 4.469 4.350 -0.000 0.000 0.255 63 T C 1.589 176.301 174.700 0.019 0.000 1.035 63 T CA 0.193 62.303 62.100 0.018 0.000 0.941 63 T CB -0.227 68.648 68.868 0.012 0.000 1.026 63 T HN 0.567 nan 8.240 nan 0.000 0.533 64 T N 2.699 117.265 114.554 0.021 0.000 2.607 64 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 64 T C 2.057 176.773 174.700 0.026 0.000 1.049 64 T CA 1.478 63.592 62.100 0.022 0.000 1.162 64 T CB -0.285 68.596 68.868 0.022 0.000 0.863 64 T HN 0.279 nan 8.240 nan 0.000 0.424 65 Q N 0.479 120.295 119.800 0.026 0.000 2.119 65 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 65 Q C 2.424 178.447 176.000 0.038 0.000 0.972 65 Q CA 1.222 57.044 55.803 0.032 0.000 0.847 65 Q CB -0.396 28.358 28.738 0.025 0.000 0.903 65 Q HN 0.478 nan 8.270 nan 0.000 0.433 66 R N 0.626 121.144 120.500 0.029 0.000 2.066 66 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 66 R C 1.716 178.042 176.300 0.043 0.000 1.131 66 R CA 1.315 57.434 56.100 0.030 0.000 0.955 66 R CB 0.075 30.386 30.300 0.018 0.000 0.851 66 R HN 0.212 nan 8.270 nan 0.000 0.432 67 N N 0.617 119.339 118.700 0.036 0.000 2.166 67 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 67 N C 1.530 177.069 175.510 0.048 0.000 1.019 67 N CA 1.490 54.563 53.050 0.038 0.000 0.856 67 N CB -0.421 38.082 38.487 0.026 0.000 0.993 67 N HN 0.304 nan 8.380 nan 0.000 0.426 68 A N 1.082 123.932 122.820 0.050 0.000 1.902 68 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 68 A C 2.156 179.796 177.584 0.095 0.000 1.181 68 A CA 1.367 53.438 52.037 0.057 0.000 0.623 68 A CB -0.573 18.458 19.000 0.052 0.000 0.818 68 A HN 0.344 nan 8.150 nan 0.000 0.443 69 Q N -0.614 119.268 119.800 0.136 0.000 2.079 69 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 69 Q C 2.041 178.200 176.000 0.266 0.000 0.974 69 Q CA 1.445 57.405 55.803 0.262 0.000 0.840 69 Q CB -0.322 28.523 28.738 0.179 0.000 0.898 69 Q HN 0.733 nan 8.270 nan 0.000 0.430 70 I N 1.040 121.699 120.570 0.149 0.000 2.127 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 70 I C 1.412 177.587 176.117 0.098 0.000 1.075 70 I CA 0.500 61.873 61.300 0.122 0.000 1.334 70 I CB -0.459 37.588 38.000 0.079 0.000 1.040 70 I HN 0.125 nan 8.210 nan 0.000 0.405 74 R N 0.805 121.357 120.500 0.086 0.000 2.075 74 R HA 0.092 4.432 4.340 -0.000 0.000 0.232 74 R C 2.401 178.767 176.300 0.109 0.000 1.126 74 R CA 1.476 57.651 56.100 0.125 0.000 0.963 74 R CB -0.196 30.147 30.300 0.073 0.000 0.858 74 R HN 0.298 nan 8.270 nan 0.000 0.435 75 K N 1.382 121.792 120.400 0.016 0.000 2.063 75 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 75 K C 1.829 178.423 176.600 -0.011 0.000 1.048 75 K CA 1.561 57.843 56.287 -0.009 0.000 0.928 75 K CB 0.096 32.562 32.500 -0.056 0.000 0.713 75 K HN 0.054 nan 8.250 nan 0.000 0.442 76 K N -0.281 120.085 120.400 -0.057 0.000 2.025 76 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 76 K C 2.028 178.645 176.600 0.029 0.000 1.049 76 K CA 1.528 57.779 56.287 -0.060 0.000 0.933 76 K CB -0.299 32.105 32.500 -0.160 0.000 0.714 76 K HN 0.132 nan 8.250 nan 0.000 0.438 77 F N 2.423 122.364 119.950 -0.015 0.000 2.091 77 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 77 F C 0.947 176.751 175.800 0.007 0.000 1.103 77 F CA 1.136 59.153 58.000 0.027 0.000 1.228 77 F CB -0.109 38.959 39.000 0.113 0.000 0.984 77 F HN -0.015 nan 8.300 nan 0.000 0.477 81 P HA -0.148 nan 4.420 nan 0.000 0.217 81 P C 1.383 178.564 177.300 -0.200 0.000 1.150 81 P CA 0.901 63.547 63.100 -0.757 0.000 0.832 81 P CB 0.544 31.820 31.700 -0.707 0.000 0.787 82 K N 0.801 121.218 120.400 0.028 0.000 2.057 82 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 82 K C 2.068 178.716 176.600 0.080 0.000 1.049 82 K CA 1.566 57.942 56.287 0.148 0.000 0.931 82 K CB -0.146 32.452 32.500 0.163 0.000 0.714 82 K HN -0.012 nan 8.250 nan 0.000 0.440 83 K N -0.478 119.947 120.400 0.041 0.000 2.103 83 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 83 K C 2.183 178.842 176.600 0.099 0.000 1.052 83 K CA 1.136 57.456 56.287 0.055 0.000 0.945 83 K CB -0.158 32.356 32.500 0.025 0.000 0.722 83 K HN 0.327 nan 8.250 nan 0.000 0.443 84 G N 1.503 110.367 108.800 0.105 0.000 2.418 84 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 84 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 84 G C 1.511 176.540 174.900 0.215 0.000 1.158 84 G CA 0.611 45.834 45.100 0.206 0.000 0.771 84 G HN 0.116 nan 8.290 nan 0.000 0.545 85 I N 0.179 120.859 120.570 0.183 0.000 2.226 85 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 85 I C 2.824 178.946 176.117 0.009 0.000 1.100 85 I CA 1.423 62.742 61.300 0.032 0.000 1.374 85 I CB -0.121 37.913 38.000 0.056 0.000 1.057 85 I HN 0.194 nan 8.210 nan 0.000 0.413 86 Q N 0.869 120.701 119.800 0.052 0.000 2.124 86 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 86 Q C 2.050 178.076 176.000 0.044 0.000 0.977 86 Q CA 1.865 57.684 55.803 0.026 0.000 0.850 86 Q CB -0.516 28.240 28.738 0.030 0.000 0.901 86 Q HN 0.509 nan 8.270 nan 0.000 0.429 87 F N -0.195 119.735 119.950 -0.033 0.000 2.134 87 F HA -0.138 4.388 4.527 -0.000 0.000 0.299 87 F C 1.479 177.247 175.800 -0.054 0.000 1.097 87 F CA 1.359 59.341 58.000 -0.031 0.000 1.264 87 F CB -0.093 38.902 39.000 -0.009 0.000 1.001 87 F HN 0.116 nan 8.300 nan 0.000 0.479 88 L N -0.065 121.203 121.223 0.074 0.000 2.093 88 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 88 L C 2.432 179.196 176.870 -0.177 0.000 1.085 88 L CA 1.228 56.021 54.840 -0.079 0.000 0.755 88 L CB -0.622 41.347 42.059 -0.151 0.000 0.904 88 L HN 0.194 nan 8.230 nan 0.000 0.435 89 I N -0.255 120.227 120.570 -0.146 0.000 2.179 89 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 89 I C 2.395 178.425 176.117 -0.146 0.000 1.088 89 I CA 1.414 62.639 61.300 -0.125 0.000 1.357 89 I CB -0.274 37.672 38.000 -0.090 0.000 1.051 89 I HN 0.257 nan 8.210 nan 0.000 0.409 90 E N 0.581 120.674 120.200 -0.179 0.000 2.204 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 90 E C 1.218 177.666 176.600 -0.253 0.000 0.990 90 E CA 0.828 57.111 56.400 -0.196 0.000 0.821 90 E CB -0.142 29.441 29.700 -0.196 0.000 0.750 90 E HN 0.514 nan 8.360 nan 0.000 0.477 91 N N 1.038 119.520 118.700 -0.364 0.000 2.314 91 N HA -0.043 4.697 4.740 -0.000 0.000 0.200 91 N C -0.694 174.697 175.510 -0.197 0.000 1.135 91 N CA 0.146 52.987 53.050 -0.348 0.000 0.835 91 N CB 0.518 38.656 38.487 -0.582 0.000 0.989 91 N HN -0.008 nan 8.380 nan 0.000 0.478 92 D N 0.211 120.519 120.400 -0.153 0.000 2.772 92 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 92 D C 0.525 176.777 176.300 -0.081 0.000 1.143 92 D CA 0.515 54.457 54.000 -0.098 0.000 0.700 92 D CB -1.153 39.602 40.800 -0.076 0.000 1.076 92 D HN 0.371 nan 8.370 nan 0.000 0.430 93 L N -1.287 119.878 121.223 -0.097 0.000 2.731 93 L HA 0.302 4.642 4.340 -0.000 0.000 0.240 93 L C 0.154 176.976 176.870 -0.080 0.000 1.120 93 L CA -0.122 54.677 54.840 -0.067 0.000 0.913 93 L CB 0.518 42.547 42.059 -0.050 0.000 1.213 93 L HN 0.081 nan 8.230 nan 0.000 0.515 94 L N -0.378 120.782 121.223 -0.104 0.000 2.513 94 L HA 0.414 4.754 4.340 -0.000 0.000 0.261 94 L C -1.060 175.772 176.870 -0.065 0.000 0.945 94 L CA -0.327 54.444 54.840 -0.114 0.000 0.848 94 L CB 1.747 43.650 42.059 -0.259 0.000 1.334 94 L HN -0.163 nan 8.230 nan 0.000 0.407 95 Q N 1.173 120.962 119.800 -0.018 0.000 2.260 95 Q HA 0.372 4.712 4.340 -0.000 0.000 0.238 95 Q C 0.760 176.789 176.000 0.048 0.000 0.948 95 Q CA 0.403 56.214 55.803 0.012 0.000 0.895 95 Q CB 1.527 30.283 28.738 0.029 0.000 1.218 95 Q HN 0.775 nan 8.270 nan 0.000 0.470 96 S N -1.148 114.589 115.700 0.062 0.000 2.575 96 S HA 0.007 4.477 4.470 -0.000 0.000 0.215 96 S C 0.855 175.606 174.600 0.252 0.000 0.966 96 S CA 0.020 58.279 58.200 0.099 0.000 0.911 96 S CB 0.024 63.238 63.200 0.024 0.000 0.780 96 S HN 0.538 nan 8.310 nan 0.000 0.514 97 S N 1.980 117.810 115.700 0.216 0.000 2.585 97 S HA 0.342 4.812 4.470 -0.000 0.000 0.273 97 S C -1.801 172.944 174.600 0.241 0.000 1.339 97 S CA -0.965 57.379 58.200 0.240 0.000 1.028 97 S CB 0.733 64.008 63.200 0.126 0.000 0.906 97 S HN 0.022 nan 8.310 nan 0.000 0.528 98 P HA -0.083 nan 4.420 nan 0.000 0.216 98 P C 1.030 178.305 177.300 -0.043 0.000 1.150 98 P CA 1.295 64.231 63.100 -0.274 0.000 0.837 98 P CB 0.005 31.495 31.700 -0.349 0.000 0.786 99 E N -0.595 119.614 120.200 0.016 0.000 2.077 99 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 99 E C 1.776 178.427 176.600 0.085 0.000 0.989 99 E CA 1.178 57.605 56.400 0.043 0.000 0.800 99 E CB -0.792 28.925 29.700 0.028 0.000 0.746 99 E HN 0.324 nan 8.360 nan 0.000 0.452 100 D N -0.162 120.300 120.400 0.104 0.000 2.117 100 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 100 D C 2.009 178.420 176.300 0.185 0.000 0.982 100 D CA 0.915 54.989 54.000 0.124 0.000 0.828 100 D CB -0.077 40.785 40.800 0.104 0.000 0.967 100 D HN 0.050 nan 8.370 nan 0.000 0.464 101 V N 1.846 121.892 119.914 0.220 0.000 2.407 101 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 101 V C 2.613 178.914 176.094 0.345 0.000 1.055 101 V CA 1.702 64.185 62.300 0.305 0.000 1.049 101 V CB -0.745 31.311 31.823 0.388 0.000 0.662 101 V HN 0.156 nan 8.190 nan 0.000 0.455 102 A N -0.179 122.800 122.820 0.265 0.000 1.902 102 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 102 A C 2.199 179.983 177.584 0.333 0.000 1.181 102 A CA 2.163 54.396 52.037 0.327 0.000 0.623 102 A CB -0.536 18.613 19.000 0.248 0.000 0.818 102 A HN 0.544 nan 8.150 nan 0.000 0.443 103 Q N -0.888 119.050 119.800 0.230 0.000 2.084 103 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 103 Q C 1.689 177.838 176.000 0.249 0.000 0.978 103 Q CA 2.136 58.060 55.803 0.201 0.000 0.844 103 Q CB -0.668 28.149 28.738 0.132 0.000 0.898 103 Q HN 0.626 nan 8.270 nan 0.000 0.426 104 F N 0.105 120.117 119.950 0.103 0.000 2.095 104 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 104 F C 1.486 177.301 175.800 0.025 0.000 1.104 104 F CA 1.571 59.592 58.000 0.035 0.000 1.232 104 F CB -0.296 38.700 39.000 -0.007 0.000 0.987 104 F HN 0.145 nan 8.300 nan 0.000 0.475 105 L N -1.131 120.037 121.223 -0.091 0.000 2.109 105 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 105 L C 2.387 179.358 176.870 0.169 0.000 1.086 105 L CA 1.401 56.159 54.840 -0.137 0.000 0.760 105 L CB -1.049 41.088 42.059 0.130 0.000 0.910 105 L HN 0.253 nan 8.230 nan 0.000 0.437 106 Y N 1.388 121.812 120.300 0.207 0.000 2.145 106 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 106 Y C 2.691 178.568 175.900 -0.038 0.000 1.145 106 Y CA 1.973 60.109 58.100 0.059 0.000 1.148 106 Y CB -0.031 38.347 38.460 -0.136 0.000 0.981 106 Y HN -0.035 nan 8.280 nan 0.000 0.507 107 K N 0.515 120.905 120.400 -0.016 0.000 2.026 107 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 107 K C 1.508 177.986 176.600 -0.204 0.000 1.048 107 K CA 1.503 57.717 56.287 -0.120 0.000 0.929 107 K CB -0.980 31.502 32.500 -0.030 0.000 0.713 107 K HN 0.482 nan 8.250 nan 0.000 0.439 108 G N 1.244 109.865 108.800 -0.299 0.000 2.283 108 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.280 108 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.280 108 G C -0.375 174.354 174.900 -0.285 0.000 1.029 108 G CA 0.697 45.578 45.100 -0.365 0.000 0.840 108 G HN 0.581 nan 8.290 nan 0.000 0.505 109 E N -0.095 119.960 120.200 -0.240 0.000 2.328 109 E HA 0.410 4.760 4.350 -0.000 0.000 0.265 109 E C 1.568 178.094 176.600 -0.124 0.000 1.057 109 E CA 0.615 56.934 56.400 -0.134 0.000 0.916 109 E CB -0.459 29.198 29.700 -0.070 0.000 0.993 109 E HN 1.455 nan 8.360 nan 0.000 0.446 110 G N 4.369 113.114 108.800 -0.093 0.000 2.168 110 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 110 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 110 G C 0.067 174.926 174.900 -0.069 0.000 0.997 110 G CA 0.354 45.417 45.100 -0.061 0.000 0.708 110 G HN 0.479 nan 8.290 nan 0.000 0.520 111 L N 0.269 121.413 121.223 -0.132 0.000 2.307 111 L HA 0.370 4.710 4.340 -0.000 0.000 0.282 111 L C 0.606 177.460 176.870 -0.027 0.000 1.051 111 L CA -1.082 53.693 54.840 -0.109 0.000 0.804 111 L CB 1.261 43.102 42.059 -0.364 0.000 1.197 111 L HN 0.149 nan 8.230 nan 0.000 0.431 112 N N 2.549 121.297 118.700 0.080 0.000 2.452 112 N HA -0.011 4.729 4.740 -0.000 0.000 0.266 112 N C 0.586 176.119 175.510 0.039 0.000 1.209 112 N CA 0.297 53.370 53.050 0.038 0.000 0.929 112 N CB 1.054 39.571 38.487 0.050 0.000 1.063 112 N HN 0.570 nan 8.380 nan 0.000 0.472 113 K N 1.772 122.143 120.400 -0.049 0.000 2.283 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 113 K C 1.446 178.037 176.600 -0.014 0.000 1.048 113 K CA 1.107 57.359 56.287 -0.058 0.000 0.948 113 K CB 0.244 32.629 32.500 -0.192 0.000 0.742 113 K HN 0.531 nan 8.250 nan 0.000 0.458 114 T N 0.683 115.219 114.554 -0.030 0.000 2.777 114 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 114 T C 1.918 176.629 174.700 0.017 0.000 1.040 114 T CA 1.081 63.173 62.100 -0.013 0.000 1.141 114 T CB -0.069 68.779 68.868 -0.033 0.000 0.868 114 T HN -0.055 nan 8.240 nan 0.000 0.444 115 V N 1.549 121.475 119.914 0.019 0.000 2.343 115 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 115 V C 2.377 178.510 176.094 0.065 0.000 1.051 115 V CA 1.356 63.648 62.300 -0.012 0.000 1.036 115 V CB -0.670 31.097 31.823 -0.094 0.000 0.654 115 V HN 0.494 nan 8.190 nan 0.000 0.451 116 I N 0.951 121.628 120.570 0.179 0.000 2.151 116 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 116 I C 2.607 178.760 176.117 0.059 0.000 1.080 116 I CA 1.922 63.330 61.300 0.180 0.000 1.339 116 I CB -1.012 37.055 38.000 0.111 0.000 1.039 116 I HN 0.423 nan 8.210 nan 0.000 0.409 117 G N 0.327 109.173 108.800 0.077 0.000 2.418 117 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 117 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 117 G C 1.267 176.171 174.900 0.006 0.000 1.158 117 G CA 0.851 45.983 45.100 0.052 0.000 0.771 117 G HN 0.292 nan 8.290 nan 0.000 0.545 118 D N -0.395 120.025 120.400 0.034 0.000 2.104 118 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 118 D C 1.942 178.261 176.300 0.032 0.000 0.994 118 D CA 1.000 55.012 54.000 0.020 0.000 0.830 118 D CB -0.365 40.440 40.800 0.008 0.000 0.959 118 D HN 0.407 nan 8.370 nan 0.000 0.452 119 Y N 1.168 121.433 120.300 -0.060 0.000 2.200 119 Y HA -0.090 4.460 4.550 -0.000 0.000 0.290 119 Y C 2.256 178.128 175.900 -0.047 0.000 1.137 119 Y CA 1.188 59.269 58.100 -0.031 0.000 1.163 119 Y CB -0.289 38.183 38.460 0.021 0.000 0.988 119 Y HN -0.104 nan 8.280 nan 0.000 0.518 120 L N -0.711 120.489 121.223 -0.039 0.000 2.275 120 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 120 L C 2.482 179.244 176.870 -0.179 0.000 1.119 120 L CA 1.073 55.800 54.840 -0.189 0.000 0.790 120 L CB -0.818 41.006 42.059 -0.392 0.000 0.919 120 L HN 0.392 nan 8.230 nan 0.000 0.443 121 G N -1.113 107.608 108.800 -0.133 0.000 2.623 121 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.214 121 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.214 121 G C 0.653 175.514 174.900 -0.065 0.000 1.138 121 G CA -0.214 44.841 45.100 -0.075 0.000 0.794 121 G HN 0.188 nan 8.290 nan 0.000 0.535 122 E N 0.056 120.189 120.200 -0.111 0.000 2.436 122 E HA 0.031 4.381 4.350 -0.000 0.000 0.262 122 E C 0.818 177.374 176.600 -0.073 0.000 1.063 122 E CA -0.151 56.189 56.400 -0.100 0.000 0.944 122 E CB 0.942 30.545 29.700 -0.162 0.000 0.950 122 E HN 0.174 nan 8.360 nan 0.000 0.444 123 R N 1.036 121.513 120.500 -0.039 0.000 2.275 123 R HA -0.051 4.289 4.340 -0.000 0.000 0.199 123 R C -0.429 175.862 176.300 -0.014 0.000 0.989 123 R CA 0.029 56.119 56.100 -0.017 0.000 1.016 123 R CB 0.192 30.493 30.300 0.000 0.000 0.918 123 R HN 0.492 nan 8.270 nan 0.000 0.473 124 D N 0.986 121.371 120.400 -0.024 0.000 2.548 124 D HA -0.081 4.559 4.640 -0.000 0.000 0.231 124 D C 0.685 177.000 176.300 0.025 0.000 1.142 124 D CA 0.519 54.522 54.000 0.005 0.000 0.866 124 D CB 0.606 41.412 40.800 0.010 0.000 1.190 124 D HN 0.011 nan 8.370 nan 0.000 0.469 125 D N 0.741 121.174 120.400 0.055 0.000 2.116 125 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 125 D C 1.476 177.831 176.300 0.092 0.000 0.998 125 D CA 0.907 54.947 54.000 0.066 0.000 0.836 125 D CB -0.214 40.632 40.800 0.078 0.000 0.951 125 D HN 0.416 nan 8.370 nan 0.000 0.449 126 F N 1.355 121.302 119.950 -0.006 0.000 2.102 126 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 126 F C 1.793 177.589 175.800 -0.007 0.000 1.105 126 F CA 1.319 59.327 58.000 0.014 0.000 1.239 126 F CB -0.327 38.694 39.000 0.036 0.000 0.991 126 F HN -0.144 nan 8.300 nan 0.000 0.474 127 N N 0.711 119.406 118.700 -0.009 0.000 2.120 127 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 127 N C 1.962 177.376 175.510 -0.160 0.000 1.024 127 N CA 1.877 54.804 53.050 -0.204 0.000 0.852 127 N CB -0.486 37.808 38.487 -0.321 0.000 1.003 127 N HN 0.341 nan 8.380 nan 0.000 0.424 128 I N 0.770 121.285 120.570 -0.093 0.000 2.208 128 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 128 I C 1.926 178.006 176.117 -0.063 0.000 1.097 128 I CA 1.272 62.539 61.300 -0.054 0.000 1.363 128 I CB -0.169 37.820 38.000 -0.019 0.000 1.051 128 I HN 0.156 nan 8.210 nan 0.000 0.413 129 K N 0.258 120.589 120.400 -0.114 0.000 2.062 129 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 129 K C 2.064 178.576 176.600 -0.146 0.000 1.051 129 K CA 1.055 57.264 56.287 -0.131 0.000 0.941 129 K CB -0.112 32.285 32.500 -0.172 0.000 0.719 129 K HN 0.125 nan 8.250 nan 0.000 0.440 130 V N 1.812 121.585 119.914 -0.236 0.000 2.287 130 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 130 V C 2.198 178.324 176.094 0.054 0.000 1.053 130 V CA 1.532 63.772 62.300 -0.101 0.000 1.027 130 V CB -0.488 31.316 31.823 -0.032 0.000 0.646 130 V HN 0.266 nan 8.190 nan 0.000 0.447 131 L N 0.349 121.580 121.223 0.013 0.000 2.013 131 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 131 L C 2.494 179.466 176.870 0.170 0.000 1.073 131 L CA 2.509 57.395 54.840 0.077 0.000 0.753 131 L CB -0.908 41.156 42.059 0.009 0.000 0.890 131 L HN 0.419 nan 8.230 nan 0.000 0.432 132 Q N -0.225 119.630 119.800 0.092 0.000 2.084 132 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 132 Q C 2.115 178.173 176.000 0.097 0.000 0.978 132 Q CA 2.225 58.080 55.803 0.088 0.000 0.844 132 Q CB -0.539 28.223 28.738 0.040 0.000 0.898 132 Q HN 0.605 nan 8.270 nan 0.000 0.426 133 A N -0.599 122.274 122.820 0.088 0.000 1.969 133 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 133 A C 1.987 179.650 177.584 0.132 0.000 1.169 133 A CA 1.176 53.257 52.037 0.074 0.000 0.635 133 A CB -0.921 18.108 19.000 0.049 0.000 0.810 133 A HN 0.551 nan 8.150 nan 0.000 0.445 134 F N 1.139 121.136 119.950 0.078 0.000 2.102 134 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 134 F C 2.380 178.354 175.800 0.291 0.000 1.105 134 F CA 2.286 60.394 58.000 0.180 0.000 1.239 134 F CB -0.247 38.879 39.000 0.210 0.000 0.991 134 F HN 0.131 nan 8.300 nan 0.000 0.474 135 V N -1.679 118.464 119.914 0.382 0.000 2.515 135 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 135 V C 1.830 177.950 176.094 0.042 0.000 1.058 135 V CA 2.131 64.570 62.300 0.231 0.000 1.064 135 V CB -1.043 30.887 31.823 0.177 0.000 0.675 135 V HN 0.454 nan 8.190 nan 0.000 0.461 136 E N 0.478 120.677 120.200 -0.002 0.000 2.268 136 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 136 E C 2.033 178.511 176.600 -0.204 0.000 0.995 136 E CA 1.216 57.558 56.400 -0.096 0.000 0.836 136 E CB -0.202 29.460 29.700 -0.063 0.000 0.763 136 E HN 0.615 nan 8.360 nan 0.000 0.491 137 L N 0.291 121.331 121.223 -0.304 0.000 2.478 137 L HA -0.021 4.319 4.340 -0.000 0.000 0.223 137 L C 0.235 176.671 176.870 -0.724 0.000 1.140 137 L CA 0.221 54.678 54.840 -0.638 0.000 0.842 137 L CB -0.139 41.253 42.059 -1.112 0.000 0.953 137 L HN 0.047 nan 8.230 nan 0.000 0.452 138 H N -0.280 118.490 119.070 -0.500 0.000 2.620 138 H HA 0.218 4.774 4.556 -0.000 0.000 0.313 138 H C -0.232 174.688 175.328 -0.679 0.000 1.075 138 H CA -0.427 55.334 56.048 -0.479 0.000 1.397 138 H CB 0.883 30.312 29.762 -0.555 0.000 1.446 138 H HN -0.139 nan 8.280 nan 0.000 0.493 139 E N 3.084 123.085 120.200 -0.333 0.000 2.046 139 E HA 0.150 4.500 4.350 -0.000 0.000 0.279 139 E C -0.754 175.796 176.600 -0.084 0.000 0.989 139 E CA -0.213 56.044 56.400 -0.237 0.000 0.798 139 E CB 0.018 29.661 29.700 -0.095 0.000 1.086 139 E HN 0.463 nan 8.360 nan 0.000 0.399 140 F N 2.182 122.166 119.950 0.057 0.000 2.695 140 F HA 0.408 4.935 4.527 -0.000 0.000 0.303 140 F C 1.076 176.848 175.800 -0.047 0.000 1.091 140 F CA -0.351 57.686 58.000 0.061 0.000 1.300 140 F CB -0.633 38.402 39.000 0.058 0.000 1.071 140 F HN 0.435 nan 8.300 nan 0.000 0.578 141 A N 0.246 123.105 122.820 0.064 0.000 2.540 141 A HA 0.201 4.521 4.320 -0.000 0.000 0.239 141 A C 0.857 178.457 177.584 0.028 0.000 1.061 141 A CA 0.258 52.286 52.037 -0.014 0.000 0.758 141 A CB -0.313 18.666 19.000 -0.034 0.000 0.991 141 A HN 0.441 nan 8.150 nan 0.000 0.502 142 D N -1.141 119.259 120.400 0.000 0.000 3.012 142 D HA -0.144 4.496 4.640 -0.000 0.000 0.222 142 D C -0.470 175.878 176.300 0.080 0.000 1.167 142 D CA 1.462 55.479 54.000 0.028 0.000 0.854 142 D CB -1.499 39.314 40.800 0.022 0.000 1.107 142 D HN 0.525 nan 8.370 nan 0.000 0.421 143 L N 0.313 121.617 121.223 0.135 0.000 2.346 143 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 143 L C 0.887 177.925 176.870 0.281 0.000 1.007 143 L CA -1.152 53.812 54.840 0.207 0.000 0.818 143 L CB 1.547 43.779 42.059 0.288 0.000 1.284 143 L HN -0.038 nan 8.230 nan 0.000 0.424 144 N N 1.366 120.200 118.700 0.224 0.000 2.347 144 N HA 0.071 4.811 4.740 -0.000 0.000 0.253 144 N C 0.540 176.169 175.510 0.198 0.000 1.274 144 N CA -0.552 52.635 53.050 0.228 0.000 0.941 144 N CB 0.611 39.180 38.487 0.137 0.000 1.200 144 N HN 0.516 nan 8.380 nan 0.000 0.514 145 L N 0.513 121.773 121.223 0.062 0.000 2.083 145 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 145 L C 1.861 178.736 176.870 0.007 0.000 1.083 145 L CA 1.323 56.063 54.840 -0.166 0.000 0.752 145 L CB -0.549 41.433 42.059 -0.128 0.000 0.899 145 L HN 0.572 nan 8.230 nan 0.000 0.433 146 V N -0.516 119.440 119.914 0.070 0.000 2.287 146 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 146 V C 2.535 178.718 176.094 0.148 0.000 1.053 146 V CA 2.110 64.470 62.300 0.101 0.000 1.027 146 V CB -0.674 31.145 31.823 -0.007 0.000 0.646 146 V HN 0.556 nan 8.190 nan 0.000 0.447 147 Q N -0.247 119.630 119.800 0.129 0.000 2.084 147 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 147 Q C 2.403 178.533 176.000 0.216 0.000 0.978 147 Q CA 1.758 57.655 55.803 0.157 0.000 0.844 147 Q CB -0.435 28.392 28.738 0.147 0.000 0.898 147 Q HN 0.682 nan 8.270 nan 0.000 0.426 148 A N 0.754 123.698 122.820 0.208 0.000 1.902 148 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 148 A C 2.053 179.700 177.584 0.105 0.000 1.181 148 A CA 1.042 53.161 52.037 0.137 0.000 0.623 148 A CB -0.598 18.361 19.000 -0.069 0.000 0.818 148 A HN 0.285 nan 8.150 nan 0.000 0.443 149 L N -1.043 120.213 121.223 0.054 0.000 2.093 149 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 149 L C 2.853 179.716 176.870 -0.012 0.000 1.085 149 L CA 1.181 55.920 54.840 -0.167 0.000 0.755 149 L CB -0.418 41.516 42.059 -0.209 0.000 0.904 149 L HN 0.358 nan 8.230 nan 0.000 0.435 150 R N -0.477 120.167 120.500 0.240 0.000 2.083 150 R HA -0.249 4.091 4.340 -0.000 0.000 0.237 150 R C 2.276 178.719 176.300 0.239 0.000 1.137 150 R CA 1.800 58.061 56.100 0.268 0.000 0.951 150 R CB -0.409 30.031 30.300 0.234 0.000 0.851 150 R HN 0.464 nan 8.270 nan 0.000 0.434 151 Q N -0.068 119.925 119.800 0.320 0.000 2.020 151 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 151 Q C 1.963 178.324 176.000 0.601 0.000 0.982 151 Q CA 1.535 57.615 55.803 0.461 0.000 0.838 151 Q CB -0.136 28.966 28.738 0.606 0.000 0.899 151 Q HN 0.220 nan 8.270 nan 0.000 0.423 152 F N 1.146 121.341 119.950 0.407 0.000 2.102 152 F HA -0.146 4.381 4.527 0.000 0.000 0.298 152 F C 1.751 177.643 175.800 0.154 0.000 1.105 152 F CA 1.269 59.460 58.000 0.319 0.000 1.239 152 F CB -0.253 38.807 39.000 0.099 0.000 0.991 152 F HN 0.071 nan 8.300 nan 0.000 0.474 153 L N -1.094 120.043 121.223 -0.142 0.000 2.551 153 L HA -0.193 4.147 4.340 -0.000 0.000 0.228 153 L C 2.210 178.923 176.870 -0.261 0.000 1.153 153 L CA 0.314 54.849 54.840 -0.508 0.000 0.851 153 L CB -0.710 41.009 42.059 -0.565 0.000 0.959 153 L HN 0.450 nan 8.230 nan 0.000 0.451 154 W N 0.136 121.337 121.300 -0.165 0.000 2.584 154 W HA -0.081 4.579 4.660 -0.000 0.000 0.264 154 W C 1.896 178.367 176.519 -0.079 0.000 1.264 154 W CA 0.740 58.023 57.345 -0.103 0.000 1.306 154 W CB 0.345 29.793 29.460 -0.020 0.000 1.110 154 W HN 0.107 nan 8.180 nan 0.000 0.606 155 S N 0.011 115.735 115.700 0.040 0.000 2.496 155 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 155 S C -0.081 174.661 174.600 0.238 0.000 0.996 155 S CA 0.736 59.045 58.200 0.183 0.000 0.927 155 S CB -0.173 63.370 63.200 0.571 0.000 0.774 155 S HN 0.305 nan 8.310 nan 0.000 0.524 156 F N -0.858 119.003 119.950 -0.149 0.000 2.773 156 F HA 0.653 5.180 4.527 -0.000 0.000 0.314 156 F C -1.445 174.211 175.800 -0.240 0.000 1.160 156 F CA -1.533 56.359 58.000 -0.179 0.000 0.920 156 F CB 0.931 39.826 39.000 -0.175 0.000 1.323 156 F HN -0.477 nan 8.300 nan 0.000 0.457 157 R N 2.080 122.434 120.500 -0.243 0.000 2.445 157 R HA 0.503 4.843 4.340 -0.000 0.000 0.308 157 R C -1.026 175.234 176.300 -0.066 0.000 0.961 157 R CA -0.923 54.988 56.100 -0.316 0.000 0.862 157 R CB 2.016 32.207 30.300 -0.183 0.000 1.144 157 R HN 0.794 nan 8.270 nan 0.000 0.447 158 L N 5.671 126.794 121.223 -0.167 0.000 2.559 158 L HA 0.045 4.385 4.340 -0.000 0.000 0.274 158 L C -1.372 175.522 176.870 0.041 0.000 1.205 158 L CA -0.937 53.944 54.840 0.069 0.000 0.907 158 L CB 0.085 42.122 42.059 -0.037 0.000 1.153 158 L HN 0.264 nan 8.230 nan 0.000 0.490 159 P HA 0.008 nan 4.420 nan 0.000 0.271 159 P C 0.494 177.793 177.300 -0.002 0.000 1.244 159 P CA -0.236 62.879 63.100 0.024 0.000 0.793 159 P CB 0.622 32.336 31.700 0.024 0.000 0.984 160 G N -0.350 108.447 108.800 -0.004 0.000 2.603 160 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 160 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 160 G C 0.160 175.052 174.900 -0.013 0.000 1.140 160 G CA 0.121 45.215 45.100 -0.010 0.000 0.800 160 G HN 0.460 nan 8.290 nan 0.000 0.533 161 E N 0.262 120.462 120.200 -0.001 0.000 2.316 161 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 161 E C 1.246 177.859 176.600 0.022 0.000 1.029 161 E CA 0.228 56.638 56.400 0.017 0.000 0.871 161 E CB 1.579 31.294 29.700 0.025 0.000 1.022 161 E HN 0.069 nan 8.360 nan 0.000 0.418 162 A N 3.955 126.815 122.820 0.065 0.000 1.908 162 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 162 A C 1.895 179.618 177.584 0.232 0.000 1.181 162 A CA 1.616 53.749 52.037 0.160 0.000 0.627 162 A CB -0.493 18.697 19.000 0.316 0.000 0.818 162 A HN 0.704 nan 8.150 nan 0.000 0.445 163 Q N 0.140 120.038 119.800 0.163 0.000 2.167 163 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 163 Q C 1.613 177.693 176.000 0.133 0.000 0.970 163 Q CA 1.777 57.671 55.803 0.150 0.000 0.855 163 Q CB -0.446 28.350 28.738 0.096 0.000 0.911 163 Q HN 0.681 nan 8.270 nan 0.000 0.438 164 K N 0.494 120.949 120.400 0.092 0.000 2.062 164 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 164 K C 2.358 179.016 176.600 0.096 0.000 1.051 164 K CA 1.051 57.378 56.287 0.067 0.000 0.941 164 K CB -0.063 32.455 32.500 0.030 0.000 0.719 164 K HN 0.179 nan 8.250 nan 0.000 0.440 165 I N 1.457 122.077 120.570 0.084 0.000 2.163 165 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 165 I C 2.251 178.542 176.117 0.290 0.000 1.085 165 I CA 1.544 62.901 61.300 0.095 0.000 1.347 165 I CB -0.340 37.549 38.000 -0.186 0.000 1.044 165 I HN 0.206 nan 8.210 nan 0.000 0.408 166 D N 0.611 121.265 120.400 0.424 0.000 2.104 166 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 166 D C 1.574 178.129 176.300 0.425 0.000 0.994 166 D CA 1.037 55.388 54.000 0.586 0.000 0.830 166 D CB 0.150 41.239 40.800 0.481 0.000 0.959 166 D HN 0.105 nan 8.370 nan 0.000 0.452 171 A N 0.760 123.711 122.820 0.218 0.000 1.898 171 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 171 A C 2.094 179.736 177.584 0.097 0.000 1.181 171 A CA 1.523 53.650 52.037 0.150 0.000 0.620 171 A CB -0.886 18.213 19.000 0.165 0.000 0.819 171 A HN 0.402 nan 8.150 nan 0.000 0.442 172 F N 1.145 121.040 119.950 -0.091 0.000 2.102 172 F HA -0.047 4.480 4.527 0.000 0.000 0.298 172 F C 2.456 178.206 175.800 -0.082 0.000 1.105 172 F CA 1.379 59.186 58.000 -0.320 0.000 1.239 172 F CB -0.541 38.051 39.000 -0.680 0.000 0.991 172 F HN 0.232 nan 8.300 nan 0.000 0.474 173 A N -0.255 122.499 122.820 -0.110 0.000 1.902 173 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 173 A C 2.338 179.890 177.584 -0.054 0.000 1.181 173 A CA 2.013 53.972 52.037 -0.130 0.000 0.623 173 A CB -1.317 17.772 19.000 0.148 0.000 0.818 173 A HN 0.476 nan 8.150 nan 0.000 0.443 174 S N -0.610 115.098 115.700 0.013 0.000 2.359 174 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 174 S C 2.113 176.714 174.600 0.002 0.000 1.035 174 S CA 1.714 59.931 58.200 0.028 0.000 1.018 174 S CB -0.336 62.891 63.200 0.045 0.000 0.876 174 S HN 0.647 nan 8.310 nan 0.000 0.448 175 R N 0.620 121.107 120.500 -0.021 0.000 2.081 175 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 175 R C 2.016 178.339 176.300 0.039 0.000 1.131 175 R CA 1.559 57.665 56.100 0.009 0.000 0.960 175 R CB -1.094 29.235 30.300 0.049 0.000 0.856 175 R HN 0.506 nan 8.270 nan 0.000 0.436 176 Y N -0.168 120.024 120.300 -0.180 0.000 2.128 176 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 176 Y C 2.206 178.086 175.900 -0.033 0.000 1.154 176 Y CA 2.048 60.037 58.100 -0.185 0.000 1.149 176 Y CB -0.552 37.533 38.460 -0.625 0.000 0.976 176 Y HN 0.167 nan 8.280 nan 0.000 0.505 177 C N -0.516 118.826 119.300 0.069 0.000 2.435 177 C HA -0.130 4.330 4.460 -0.000 0.000 0.279 177 C C 2.687 177.652 174.990 -0.040 0.000 1.321 177 C CA 0.849 59.911 59.018 0.073 0.000 1.752 177 C CB -1.526 26.306 27.740 0.154 0.000 1.959 177 C HN 0.669 nan 8.230 nan 0.000 0.500 178 L N 0.420 121.616 121.223 -0.045 0.000 2.093 178 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 178 L C 2.366 179.179 176.870 -0.095 0.000 1.085 178 L CA 1.936 56.744 54.840 -0.054 0.000 0.755 178 L CB -0.686 41.352 42.059 -0.036 0.000 0.904 178 L HN 0.379 nan 8.230 nan 0.000 0.435 179 C N 0.056 119.271 119.300 -0.142 0.000 2.446 179 C HA 0.041 4.501 4.460 -0.000 0.000 0.279 179 C C 0.995 175.850 174.990 -0.225 0.000 1.366 179 C CA 0.132 59.051 59.018 -0.165 0.000 1.763 179 C CB -1.117 26.540 27.740 -0.138 0.000 1.929 179 C HN 0.538 nan 8.230 nan 0.000 0.509 180 N N 0.687 119.196 118.700 -0.318 0.000 2.733 180 N HA 0.186 4.926 4.740 -0.000 0.000 0.271 180 N C -3.023 172.374 175.510 -0.187 0.000 1.720 180 N CA -0.495 52.371 53.050 -0.308 0.000 0.803 180 N CB 0.867 39.017 38.487 -0.563 0.000 1.208 180 N HN 0.343 nan 8.380 nan 0.000 0.498 181 P HA 0.111 nan 4.420 nan 0.000 0.271 181 P C 1.045 178.307 177.300 -0.065 0.000 1.218 181 P CA 0.820 63.880 63.100 -0.066 0.000 0.780 181 P CB 0.938 32.609 31.700 -0.049 0.000 0.901 182 G N 1.095 109.872 108.800 -0.039 0.000 2.225 182 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 182 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 182 G C 0.896 175.746 174.900 -0.084 0.000 0.988 182 G CA 0.273 45.348 45.100 -0.041 0.000 0.625 182 G HN 0.388 nan 8.290 nan 0.000 0.527 183 V N -0.216 119.599 119.914 -0.165 0.000 2.307 183 V HA 0.227 4.347 4.120 -0.000 0.000 0.245 183 V C 1.188 177.005 176.094 -0.462 0.000 1.045 183 V CA 1.940 64.010 62.300 -0.384 0.000 1.024 183 V CB -0.411 31.075 31.823 -0.562 0.000 0.651 183 V HN 0.291 nan 8.190 nan 0.000 0.449 184 F N -0.668 119.334 119.950 0.087 0.000 2.508 184 F HA 0.524 5.051 4.527 -0.000 0.000 0.325 184 F C 0.939 176.768 175.800 0.049 0.000 1.090 184 F CA -1.184 56.858 58.000 0.071 0.000 0.945 184 F CB 1.399 40.453 39.000 0.090 0.000 1.156 184 F HN -0.222 nan 8.300 nan 0.000 0.463 185 Q N 0.700 120.640 119.800 0.233 0.000 2.369 185 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 185 Q C 0.177 176.243 176.000 0.111 0.000 0.963 185 Q CA 0.548 56.427 55.803 0.128 0.000 0.894 185 Q CB 0.031 28.823 28.738 0.091 0.000 0.965 185 Q HN 0.709 nan 8.270 nan 0.000 0.475 186 S N -3.272 112.510 115.700 0.136 0.000 2.588 186 S HA 0.329 4.799 4.470 -0.000 0.000 0.269 186 S C 0.601 175.261 174.600 0.100 0.000 1.157 186 S CA -0.477 57.778 58.200 0.092 0.000 0.824 186 S CB 1.200 64.430 63.200 0.049 0.000 1.126 186 S HN -0.087 nan 8.310 nan 0.000 0.464 187 T N 1.505 116.105 114.554 0.076 0.000 2.720 187 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 187 T C 1.023 175.760 174.700 0.062 0.000 1.037 187 T CA 2.030 64.175 62.100 0.076 0.000 1.144 187 T CB -0.708 68.199 68.868 0.065 0.000 0.864 187 T HN 0.682 nan 8.240 nan 0.000 0.444 188 D N 0.850 121.261 120.400 0.019 0.000 2.123 188 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 188 D C 2.337 178.645 176.300 0.013 0.000 0.992 188 D CA 1.274 55.268 54.000 -0.011 0.000 0.833 188 D CB -0.631 40.139 40.800 -0.050 0.000 0.954 188 D HN 0.317 nan 8.370 nan 0.000 0.455 189 T N 0.093 114.637 114.554 -0.017 0.000 2.684 189 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 189 T C 2.173 176.704 174.700 -0.282 0.000 1.036 189 T CA 1.290 63.338 62.100 -0.086 0.000 1.148 189 T CB -0.664 68.193 68.868 -0.019 0.000 0.863 189 T HN 0.293 nan 8.240 nan 0.000 0.436 190 C N 0.431 119.512 119.300 -0.365 0.000 2.429 190 C HA -0.093 4.366 4.460 -0.000 0.000 0.277 190 C C 2.362 177.230 174.990 -0.203 0.000 1.262 190 C CA 0.605 59.266 59.018 -0.595 0.000 1.733 190 C CB -1.429 26.157 27.740 -0.256 0.000 2.010 190 C HN 0.668 nan 8.230 nan 0.000 0.483 191 Y N 0.732 120.969 120.300 -0.105 0.000 2.145 191 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 191 Y C 2.354 178.325 175.900 0.119 0.000 1.145 191 Y CA 2.292 60.429 58.100 0.062 0.000 1.148 191 Y CB -0.280 38.248 38.460 0.113 0.000 0.981 191 Y HN 0.168 nan 8.280 nan 0.000 0.507 192 V N 0.206 120.326 119.914 0.343 0.000 2.343 192 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 192 V C 2.282 178.438 176.094 0.104 0.000 1.051 192 V CA 1.770 64.218 62.300 0.247 0.000 1.036 192 V CB -0.799 31.091 31.823 0.113 0.000 0.654 192 V HN 0.469 nan 8.190 nan 0.000 0.451 193 L N 0.032 121.229 121.223 -0.045 0.000 2.083 193 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 193 L C 2.519 179.356 176.870 -0.055 0.000 1.083 193 L CA 1.961 56.754 54.840 -0.078 0.000 0.752 193 L CB -0.645 41.280 42.059 -0.224 0.000 0.899 193 L HN 0.275 nan 8.230 nan 0.000 0.433 194 S N -0.708 114.907 115.700 -0.141 0.000 2.370 194 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 194 S C 1.735 176.106 174.600 -0.383 0.000 1.033 194 S CA 1.735 59.777 58.200 -0.263 0.000 1.011 194 S CB -0.538 62.440 63.200 -0.372 0.000 0.852 194 S HN 0.450 nan 8.310 nan 0.000 0.457 195 F N 1.587 121.431 119.950 -0.177 0.000 2.325 195 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 195 F C 2.416 178.134 175.800 -0.137 0.000 1.090 195 F CA 0.425 58.267 58.000 -0.263 0.000 1.392 195 F CB -0.670 38.205 39.000 -0.208 0.000 1.053 195 F HN 0.161 nan 8.300 nan 0.000 0.521 196 A N 0.262 123.172 122.820 0.150 0.000 1.933 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 196 A C 2.221 179.979 177.584 0.289 0.000 1.175 196 A CA 1.511 53.682 52.037 0.224 0.000 0.628 196 A CB -0.964 18.139 19.000 0.171 0.000 0.814 196 A HN 0.378 nan 8.150 nan 0.000 0.444 197 I N -0.231 120.453 120.570 0.190 0.000 2.252 197 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 197 I C 1.185 177.362 176.117 0.100 0.000 1.102 197 I CA 0.424 61.804 61.300 0.133 0.000 1.385 197 I CB -0.254 37.812 38.000 0.110 0.000 1.064 197 I HN 0.260 nan 8.210 nan 0.000 0.414 201 N N -0.350 118.330 118.700 -0.033 0.000 2.069 201 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 201 N C 1.382 176.937 175.510 0.075 0.000 1.031 201 N CA 2.601 55.667 53.050 0.027 0.000 0.852 201 N CB -0.010 38.554 38.487 0.129 0.000 1.018 201 N HN 0.498 nan 8.380 nan 0.000 0.423 202 T N -0.856 113.728 114.554 0.050 0.000 2.674 202 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 202 T C 1.990 176.662 174.700 -0.047 0.000 1.039 202 T CA 1.552 63.620 62.100 -0.053 0.000 1.150 202 T CB -0.485 68.285 68.868 -0.164 0.000 0.864 202 T HN 0.213 nan 8.240 nan 0.000 0.427 203 S N 1.340 117.040 115.700 0.001 0.000 2.370 203 S HA 0.010 4.480 4.470 -0.000 0.000 0.226 203 S C 2.049 176.614 174.600 -0.059 0.000 1.033 203 S CA 0.969 59.180 58.200 0.018 0.000 1.011 203 S CB -0.472 62.766 63.200 0.064 0.000 0.852 203 S HN 0.341 nan 8.310 nan 0.000 0.457 204 L N 0.112 121.216 121.223 -0.198 0.000 2.109 204 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 204 L C 2.083 178.716 176.870 -0.395 0.000 1.086 204 L CA 1.086 55.683 54.840 -0.405 0.000 0.760 204 L CB -0.378 41.218 42.059 -0.773 0.000 0.910 204 L HN 0.395 nan 8.230 nan 0.000 0.437 205 H N -2.404 116.686 119.070 0.033 0.000 2.740 205 H HA 0.191 4.747 4.556 -0.000 0.000 0.265 205 H C 0.352 175.802 175.328 0.203 0.000 0.978 205 H CA -0.136 55.980 56.048 0.114 0.000 1.198 205 H CB 0.353 30.194 29.762 0.131 0.000 1.467 205 H HN 0.122 nan 8.280 nan 0.000 0.511 206 N N 1.600 120.358 118.700 0.096 0.000 2.414 206 N HA -0.042 4.698 4.740 -0.000 0.000 0.256 206 N C 1.054 176.577 175.510 0.021 0.000 1.029 206 N CA -0.095 52.892 53.050 -0.104 0.000 0.948 206 N CB 0.830 39.014 38.487 -0.506 0.000 1.102 206 N HN 0.414 nan 8.380 nan 0.000 0.496 207 H N 2.842 121.970 119.070 0.098 0.000 2.489 207 H HA 0.073 4.629 4.556 -0.000 0.000 0.293 207 H C 0.584 175.940 175.328 0.046 0.000 1.066 207 H CA 1.196 57.291 56.048 0.079 0.000 1.305 207 H CB 0.130 29.947 29.762 0.092 0.000 1.386 207 H HN 0.467 nan 8.280 nan 0.000 0.551 208 N N 0.823 119.214 118.700 -0.515 0.000 2.520 208 N HA -0.040 4.699 4.740 -0.000 0.000 0.185 208 N C -0.263 175.150 175.510 -0.161 0.000 1.068 208 N CA 0.639 53.474 53.050 -0.358 0.000 0.911 208 N CB 0.397 38.643 38.487 -0.403 0.000 0.961 208 N HN 0.228 nan 8.380 nan 0.000 0.446 209 V N 2.060 121.943 119.914 -0.052 0.000 2.334 209 V HA 0.172 4.292 4.120 -0.000 0.000 0.267 209 V C 1.531 177.632 176.094 0.012 0.000 1.040 209 V CA -0.391 61.912 62.300 0.005 0.000 0.866 209 V CB 1.699 33.568 31.823 0.078 0.000 1.019 209 V HN 0.098 nan 8.190 nan 0.000 0.468 210 R N 2.705 123.206 120.500 0.002 0.000 2.057 210 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 210 R C 0.607 176.927 176.300 0.034 0.000 1.136 210 R CA 1.093 57.205 56.100 0.020 0.000 0.952 210 R CB 0.193 30.500 30.300 0.011 0.000 0.848 210 R HN 0.732 nan 8.270 nan 0.000 0.430 211 D N 1.742 122.164 120.400 0.036 0.000 2.365 211 D HA 0.058 4.698 4.640 -0.000 0.000 0.237 211 D C -1.019 175.314 176.300 0.055 0.000 1.190 211 D CA -0.078 53.951 54.000 0.048 0.000 0.867 211 D CB 0.700 41.532 40.800 0.053 0.000 1.050 211 D HN -0.118 nan 8.370 nan 0.000 0.491 212 K N 5.161 125.594 120.400 0.054 0.000 2.258 212 K HA 0.333 4.653 4.320 -0.000 0.000 0.284 212 K C -2.111 174.543 176.600 0.090 0.000 1.051 212 K CA -1.948 54.372 56.287 0.055 0.000 0.923 212 K CB 0.677 33.198 32.500 0.036 0.000 1.046 212 K HN 0.413 nan 8.250 nan 0.000 0.474 213 P HA 0.015 nan 4.420 nan 0.000 0.271 213 P C -0.054 177.370 177.300 0.207 0.000 1.216 213 P CA -0.214 62.985 63.100 0.166 0.000 0.776 213 P CB 0.397 32.234 31.700 0.229 0.000 0.881 214 T N -0.969 113.634 114.554 0.081 0.000 2.788 214 T HA 0.343 4.693 4.350 -0.000 0.000 0.287 214 T C 1.573 176.010 174.700 -0.438 0.000 1.007 214 T CA -0.053 62.018 62.100 -0.048 0.000 1.005 214 T CB 0.458 69.296 68.868 -0.052 0.000 1.012 214 T HN 0.388 nan 8.240 nan 0.000 0.530 215 A N 0.733 123.016 122.820 -0.897 0.000 1.917 215 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 215 A C 2.203 179.553 177.584 -0.391 0.000 1.182 215 A CA 1.970 53.313 52.037 -1.158 0.000 0.633 215 A CB -1.133 17.468 19.000 -0.665 0.000 0.819 215 A HN 0.915 nan 8.150 nan 0.000 0.448 216 E N -0.732 119.337 120.200 -0.218 0.000 2.106 216 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 216 E C 2.124 178.691 176.600 -0.055 0.000 0.984 216 E CA 1.250 57.592 56.400 -0.097 0.000 0.806 216 E CB -0.271 29.390 29.700 -0.066 0.000 0.750 216 E HN 0.665 nan 8.360 nan 0.000 0.458 217 R N -0.367 120.110 120.500 -0.038 0.000 2.073 217 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 217 R C 2.139 178.472 176.300 0.056 0.000 1.134 217 R CA 1.368 57.479 56.100 0.019 0.000 0.952 217 R CB -0.442 29.891 30.300 0.055 0.000 0.850 217 R HN 0.241 nan 8.270 nan 0.000 0.433 218 F N 1.195 121.104 119.950 -0.069 0.000 2.102 218 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 218 F C 1.840 177.639 175.800 -0.003 0.000 1.105 218 F CA 1.553 59.556 58.000 0.005 0.000 1.239 218 F CB -0.241 38.812 39.000 0.087 0.000 0.991 218 F HN -0.005 nan 8.300 nan 0.000 0.474 219 I N 0.084 120.623 120.570 -0.053 0.000 2.127 219 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 219 I C 1.603 177.635 176.117 -0.143 0.000 1.075 219 I CA 1.441 62.671 61.300 -0.116 0.000 1.334 219 I CB -1.161 36.822 38.000 -0.030 0.000 1.040 219 I HN 0.260 nan 8.210 nan 0.000 0.405 223 R N 0.617 121.065 120.500 -0.087 0.000 2.583 223 R HA 0.181 4.521 4.340 -0.000 0.000 0.274 223 R C 1.307 177.583 176.300 -0.039 0.000 0.998 223 R CA 1.729 57.797 56.100 -0.052 0.000 1.081 223 R CB 0.037 30.311 30.300 -0.044 0.000 0.940 223 R HN 0.324 nan 8.270 nan 0.000 0.413 224 G N 2.723 111.509 108.800 -0.023 0.000 2.179 224 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 224 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 224 G C 0.639 175.533 174.900 -0.010 0.000 0.977 224 G CA 0.292 45.383 45.100 -0.014 0.000 0.641 224 G HN 0.687 nan 8.290 nan 0.000 0.533 225 I N 0.357 120.919 120.570 -0.014 0.000 2.676 225 I HA 0.036 4.206 4.170 -0.000 0.000 0.259 225 I C 1.272 177.396 176.117 0.012 0.000 1.194 225 I CA 0.981 62.273 61.300 -0.013 0.000 1.473 225 I CB -0.012 37.968 38.000 -0.033 0.000 1.096 225 I HN 0.182 nan 8.210 nan 0.000 0.443 226 N N 2.651 121.374 118.700 0.038 0.000 3.245 226 N HA -0.018 4.722 4.740 -0.000 0.000 0.296 226 N C -0.364 175.176 175.510 0.051 0.000 1.254 226 N CA 0.225 53.320 53.050 0.074 0.000 1.190 226 N CB -0.290 38.260 38.487 0.105 0.000 1.460 226 N HN 0.079 nan 8.380 nan 0.000 0.538 227 E N 0.351 120.571 120.200 0.034 0.000 2.360 227 E HA -0.240 4.110 4.350 -0.000 0.000 0.238 227 E C 0.907 177.516 176.600 0.015 0.000 1.186 227 E CA 1.142 57.556 56.400 0.023 0.000 0.719 227 E CB -1.576 28.143 29.700 0.030 0.000 1.236 227 E HN 0.805 nan 8.360 nan 0.000 0.386 228 G N -2.254 106.552 108.800 0.010 0.000 2.259 228 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 228 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 228 G C 0.571 175.475 174.900 0.006 0.000 1.001 228 G CA 0.309 45.412 45.100 0.005 0.000 0.627 228 G HN 0.870 nan 8.290 nan 0.000 0.501 229 G N -0.436 108.372 108.800 0.014 0.000 2.601 229 G HA2 0.569 4.529 3.960 -0.000 0.000 0.317 229 G HA3 0.569 4.529 3.960 -0.000 0.000 0.317 229 G C -1.227 173.683 174.900 0.017 0.000 1.246 229 G CA -0.063 45.046 45.100 0.014 0.000 1.012 229 G HN 0.129 nan 8.290 nan 0.000 0.494 230 D N -0.361 120.048 120.400 0.015 0.000 2.193 230 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 230 D C 0.486 176.806 176.300 0.034 0.000 1.034 230 D CA -0.179 53.829 54.000 0.014 0.000 0.902 230 D CB 2.007 42.808 40.800 0.002 0.000 1.182 230 D HN 0.095 nan 8.370 nan 0.000 0.436 231 L N 1.773 123.024 121.223 0.047 0.000 2.466 231 L HA 0.279 4.619 4.340 -0.000 0.000 0.257 231 L C -1.875 175.024 176.870 0.049 0.000 1.189 231 L CA -1.617 53.268 54.840 0.075 0.000 0.813 231 L CB -0.005 42.132 42.059 0.130 0.000 1.118 231 L HN 0.122 nan 8.230 nan 0.000 0.471 232 P HA -0.035 nan 4.420 nan 0.000 0.264 232 P C 0.312 177.639 177.300 0.045 0.000 1.193 232 P CA 0.104 63.226 63.100 0.036 0.000 0.763 232 P CB 0.542 32.260 31.700 0.030 0.000 0.810 233 E N 3.621 123.840 120.200 0.033 0.000 2.070 233 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 233 E C 1.445 178.077 176.600 0.054 0.000 1.004 233 E CA 1.379 57.800 56.400 0.035 0.000 0.805 233 E CB 0.095 29.807 29.700 0.019 0.000 0.744 233 E HN 0.548 nan 8.360 nan 0.000 0.451 234 E N 0.995 121.224 120.200 0.048 0.000 2.208 234 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 234 E C 2.260 178.905 176.600 0.076 0.000 0.988 234 E CA 0.624 57.057 56.400 0.055 0.000 0.828 234 E CB -0.468 29.255 29.700 0.039 0.000 0.763 234 E HN 0.342 nan 8.360 nan 0.000 0.478 235 L N 1.198 122.469 121.223 0.079 0.000 1.994 235 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 235 L C 2.486 179.453 176.870 0.163 0.000 1.071 235 L CA 1.518 56.419 54.840 0.103 0.000 0.745 235 L CB -0.669 41.444 42.059 0.089 0.000 0.892 235 L HN 0.098 nan 8.230 nan 0.000 0.431 236 L N -0.642 120.690 121.223 0.182 0.000 2.083 236 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 236 L C 2.817 179.901 176.870 0.356 0.000 1.083 236 L CA 1.593 56.615 54.840 0.303 0.000 0.752 236 L CB -0.612 41.558 42.059 0.184 0.000 0.899 236 L HN 0.335 nan 8.230 nan 0.000 0.433 237 R N 0.273 120.901 120.500 0.214 0.000 2.081 237 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 237 R C 2.150 178.556 176.300 0.178 0.000 1.131 237 R CA 1.568 57.776 56.100 0.179 0.000 0.960 237 R CB -0.069 30.290 30.300 0.097 0.000 0.856 237 R HN 0.372 nan 8.270 nan 0.000 0.436 238 N N 0.755 119.536 118.700 0.135 0.000 2.120 238 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 238 N C 1.839 177.395 175.510 0.076 0.000 1.024 238 N CA 1.251 54.357 53.050 0.095 0.000 0.852 238 N CB -0.262 38.272 38.487 0.078 0.000 1.003 238 N HN 0.248 nan 8.380 nan 0.000 0.424 239 L N -0.580 120.710 121.223 0.112 0.000 2.017 239 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 239 L C 2.294 179.097 176.870 -0.112 0.000 1.073 239 L CA 1.250 56.118 54.840 0.046 0.000 0.745 239 L CB -0.707 41.454 42.059 0.169 0.000 0.894 239 L HN 0.147 nan 8.230 nan 0.000 0.432 240 Y N 1.242 121.386 120.300 -0.260 0.000 2.081 240 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 240 Y C 2.696 178.454 175.900 -0.237 0.000 1.163 240 Y CA 1.832 59.667 58.100 -0.442 0.000 1.135 240 Y CB -0.052 38.231 38.460 -0.294 0.000 0.970 240 Y HN 0.126 nan 8.280 nan 0.000 0.498 241 E N -0.333 119.879 120.200 0.020 0.000 2.110 241 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 241 E C 2.468 178.985 176.600 -0.138 0.000 0.988 241 E CA 1.211 57.590 56.400 -0.035 0.000 0.804 241 E CB -0.686 29.059 29.700 0.075 0.000 0.745 241 E HN 0.459 nan 8.360 nan 0.000 0.458 242 S N 0.373 115.995 115.700 -0.130 0.000 2.356 242 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 242 S C 1.942 176.409 174.600 -0.222 0.000 1.032 242 S CA 0.727 58.842 58.200 -0.142 0.000 1.005 242 S CB -0.021 63.112 63.200 -0.111 0.000 0.867 242 S HN 0.089 nan 8.310 nan 0.000 0.449 243 I N 1.840 122.218 120.570 -0.320 0.000 2.252 243 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 243 I C 2.481 178.476 176.117 -0.204 0.000 1.102 243 I CA 1.385 62.468 61.300 -0.361 0.000 1.385 243 I CB -1.225 36.492 38.000 -0.472 0.000 1.064 243 I HN 0.422 nan 8.210 nan 0.000 0.414 244 K N 1.094 121.272 120.400 -0.371 0.000 2.057 244 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 244 K C 1.919 178.479 176.600 -0.066 0.000 1.049 244 K CA 2.009 58.118 56.287 -0.297 0.000 0.931 244 K CB -0.072 32.138 32.500 -0.483 0.000 0.714 244 K HN 0.191 nan 8.250 nan 0.000 0.440 245 N N 0.128 118.766 118.700 -0.102 0.000 2.216 245 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 245 N C -0.592 174.865 175.510 -0.089 0.000 1.017 245 N CA 0.900 53.909 53.050 -0.069 0.000 0.861 245 N CB 0.503 38.948 38.487 -0.070 0.000 0.986 245 N HN 0.066 nan 8.380 nan 0.000 0.428 246 E N 0.230 120.350 120.200 -0.134 0.000 2.302 246 E HA 0.314 4.664 4.350 -0.000 0.000 0.263 246 E C -2.652 173.779 176.600 -0.282 0.000 0.897 246 E CA -1.965 54.319 56.400 -0.193 0.000 0.809 246 E CB 2.026 31.633 29.700 -0.154 0.000 1.270 246 E HN 0.157 nan 8.360 nan 0.000 0.410 247 P HA 0.036 nan 4.420 nan 0.000 0.270 247 P C -0.056 177.100 177.300 -0.239 0.000 1.227 247 P CA -0.148 62.685 63.100 -0.444 0.000 0.788 247 P CB 0.292 31.656 31.700 -0.561 0.000 0.926 248 F N 0.752 120.656 119.950 -0.077 0.000 2.602 248 F HA 0.026 4.553 4.527 -0.000 0.000 0.385 248 F C 1.631 177.400 175.800 -0.052 0.000 1.063 248 F CA 0.616 58.579 58.000 -0.062 0.000 1.233 248 F CB -0.278 38.684 39.000 -0.063 0.000 1.067 248 F HN 0.104 nan 8.300 nan 0.000 0.564 249 K N 4.970 125.484 120.400 0.190 0.000 2.276 249 K HA 0.324 4.644 4.320 -0.000 0.000 0.285 249 K C -0.913 175.868 176.600 0.301 0.000 1.062 249 K CA -0.443 55.943 56.287 0.165 0.000 0.918 249 K CB 0.363 32.902 32.500 0.065 0.000 1.055 249 K HN 0.386 nan 8.250 nan 0.000 0.477 250 I N 7.144 127.833 120.570 0.199 0.000 2.404 250 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 250 I C -2.084 174.007 176.117 -0.044 0.000 0.992 250 I CA -3.059 58.269 61.300 0.046 0.000 1.149 250 I CB 1.170 39.134 38.000 -0.060 0.000 1.315 250 I HN 0.539 nan 8.210 nan 0.000 0.446 251 P HA 0.173 nan 4.420 nan 0.000 0.275 251 P C -0.332 176.766 177.300 -0.337 0.000 1.228 251 P CA -0.010 62.687 63.100 -0.673 0.000 0.786 251 P CB 0.518 31.466 31.700 -1.254 0.000 0.927 252 E N -1.503 118.562 120.200 -0.224 0.000 2.586 252 E HA -0.230 4.120 4.350 -0.000 0.000 0.259 252 E C -0.007 176.526 176.600 -0.112 0.000 1.107 252 E CA 0.487 56.801 56.400 -0.143 0.000 0.754 252 E CB -1.512 28.097 29.700 -0.152 0.000 1.335 252 E HN 0.533 nan 8.360 nan 0.000 0.411 253 D N 1.108 121.450 120.400 -0.097 0.000 2.487 253 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 253 D C 0.784 177.037 176.300 -0.077 0.000 1.154 253 D CA 0.455 54.401 54.000 -0.091 0.000 0.876 253 D CB 0.687 41.437 40.800 -0.083 0.000 1.161 253 D HN 0.220 nan 8.370 nan 0.000 0.478 254 D N 2.098 122.457 120.400 -0.070 0.000 2.360 254 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 254 D C 1.418 177.691 176.300 -0.045 0.000 1.047 254 D CA 0.382 54.353 54.000 -0.048 0.000 0.854 254 D CB 0.015 40.797 40.800 -0.031 0.000 0.936 254 D HN 0.540 nan 8.370 nan 0.000 0.514 255 G N 0.565 109.315 108.800 -0.083 0.000 2.157 255 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 255 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 255 G C 0.515 175.442 174.900 0.044 0.000 0.979 255 G CA 0.168 45.198 45.100 -0.118 0.000 0.650 255 G HN 0.448 nan 8.290 nan 0.000 0.529 256 N N 0.331 119.070 118.700 0.064 0.000 2.377 256 N HA 0.249 4.989 4.740 -0.000 0.000 0.259 256 N C -0.159 175.407 175.510 0.095 0.000 1.332 256 N CA 0.122 53.250 53.050 0.130 0.000 0.877 256 N CB 0.500 39.039 38.487 0.087 0.000 1.299 256 N HN 0.412 nan 8.380 nan 0.000 0.501 257 D N -0.277 120.169 120.400 0.077 0.000 2.382 257 D HA -0.014 4.626 4.640 -0.000 0.000 0.240 257 D C 1.482 177.816 176.300 0.058 0.000 1.146 257 D CA -0.292 53.725 54.000 0.028 0.000 0.897 257 D CB 0.847 41.636 40.800 -0.018 0.000 1.197 257 D HN -0.025 nan 8.370 nan 0.000 0.432 258 L N 2.953 124.184 121.223 0.012 0.000 2.081 258 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 258 L C 2.252 179.154 176.870 0.054 0.000 1.080 258 L CA 2.571 57.435 54.840 0.040 0.000 0.754 258 L CB -1.321 40.749 42.059 0.019 0.000 0.893 258 L HN 0.799 nan 8.230 nan 0.000 0.433 259 T N -4.331 110.226 114.554 0.004 0.000 3.007 259 T HA -0.235 4.114 4.350 -0.000 0.000 0.270 259 T C 1.640 176.430 174.700 0.150 0.000 1.107 259 T CA 1.408 63.527 62.100 0.032 0.000 1.118 259 T CB -0.663 68.194 68.868 -0.019 0.000 0.889 259 T HN 0.479 nan 8.240 nan 0.000 0.506 260 Y N 2.131 122.421 120.300 -0.017 0.000 2.442 260 Y HA 0.278 4.828 4.550 -0.000 0.000 0.250 260 Y C 1.526 177.324 175.900 -0.169 0.000 1.113 260 Y CA 0.456 58.541 58.100 -0.025 0.000 1.273 260 Y CB 0.708 39.175 38.460 0.010 0.000 1.138 260 Y HN 0.376 nan 8.280 nan 0.000 0.522 261 T N -2.917 111.465 114.554 -0.287 0.000 3.393 261 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 261 T C -0.526 173.685 174.700 -0.815 0.000 1.004 261 T CA -0.271 61.387 62.100 -0.736 0.000 0.956 261 T CB -1.423 67.338 68.868 -0.178 0.000 1.182 261 T HN 0.115 nan 8.240 nan 0.000 0.497 262 F N 3.035 122.593 119.950 -0.653 0.000 2.406 262 F HA 0.625 5.152 4.527 -0.000 0.000 0.358 262 F C -0.940 174.674 175.800 -0.311 0.000 1.161 262 F CA -1.877 55.939 58.000 -0.308 0.000 1.185 262 F CB -0.126 38.844 39.000 -0.050 0.000 1.421 262 F HN 0.091 nan 8.300 nan 0.000 0.576 263 F N 2.588 122.459 119.950 -0.131 0.000 2.378 263 F HA 0.274 4.801 4.527 -0.000 0.000 0.325 263 F C 0.423 176.161 175.800 -0.103 0.000 1.097 263 F CA -0.991 56.959 58.000 -0.083 0.000 1.079 263 F CB 0.576 39.515 39.000 -0.102 0.000 1.240 263 F HN 0.287 nan 8.300 nan 0.000 0.519 264 N N 2.802 121.621 118.700 0.200 0.000 2.439 264 N HA 0.316 5.056 4.740 -0.000 0.000 0.249 264 N C -1.889 173.669 175.510 0.080 0.000 1.003 264 N CA -2.051 51.084 53.050 0.143 0.000 0.942 264 N CB 0.962 39.541 38.487 0.154 0.000 1.115 264 N HN 0.235 nan 8.380 nan 0.000 0.505 265 P HA 0.190 nan 4.420 nan 0.000 0.255 265 P C -0.782 176.480 177.300 -0.064 0.000 1.248 265 P CA 0.018 63.084 63.100 -0.058 0.000 0.807 265 P CB 0.366 31.972 31.700 -0.156 0.000 1.150 266 D N 1.403 121.818 120.400 0.026 0.000 2.372 266 D HA 0.223 4.863 4.640 -0.000 0.000 0.243 266 D C 0.697 176.975 176.300 -0.037 0.000 1.121 266 D CA 0.427 54.447 54.000 0.034 0.000 0.898 266 D CB 0.908 41.778 40.800 0.115 0.000 1.202 266 D HN -0.057 nan 8.370 nan 0.000 0.428 267 R N 1.044 121.508 120.500 -0.060 0.000 2.837 267 R HA 0.516 4.856 4.340 -0.000 0.000 0.271 267 R C -0.218 176.053 176.300 -0.048 0.000 0.993 267 R CA -0.764 55.229 56.100 -0.179 0.000 0.931 267 R CB 1.963 31.931 30.300 -0.554 0.000 1.206 267 R HN 0.669 nan 8.270 nan 0.000 0.474 268 E N -0.538 119.602 120.200 -0.101 0.000 2.413 268 E HA 0.787 5.137 4.350 -0.000 0.000 0.277 268 E C -0.727 175.766 176.600 -0.179 0.000 0.958 268 E CA -1.191 55.080 56.400 -0.215 0.000 0.779 268 E CB 2.599 32.080 29.700 -0.364 0.000 1.278 268 E HN 0.671 nan 8.360 nan 0.000 0.456 269 G N 0.575 109.052 108.800 -0.538 0.000 2.358 269 G HA2 0.242 4.202 3.960 -0.000 0.000 0.301 269 G HA3 0.242 4.202 3.960 -0.000 0.000 0.301 269 G C -2.091 172.814 174.900 0.008 0.000 1.539 269 G CA -1.188 43.854 45.100 -0.098 0.000 0.893 269 G HN 0.404 nan 8.290 nan 0.000 0.636 270 W N 0.366 121.931 121.300 0.441 0.000 2.266 270 W HA 0.671 5.331 4.660 -0.000 0.000 0.317 270 W C 0.541 177.224 176.519 0.273 0.000 1.310 270 W CA -0.265 57.349 57.345 0.448 0.000 1.207 270 W CB 0.964 30.679 29.460 0.425 0.000 1.199 270 W HN 0.368 nan 8.180 nan 0.000 0.544 271 L N 3.100 124.633 121.223 0.516 0.000 2.403 271 L HA 0.544 4.884 4.340 -0.000 0.000 0.253 271 L C -1.155 175.904 176.870 0.314 0.000 1.045 271 L CA -1.536 53.427 54.840 0.205 0.000 0.845 271 L CB 1.507 43.364 42.059 -0.337 0.000 1.447 271 L HN 0.124 nan 8.230 nan 0.000 0.411 272 L N 2.203 123.533 121.223 0.179 0.000 2.282 272 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 272 L C -0.578 176.489 176.870 0.328 0.000 1.033 272 L CA 0.005 55.010 54.840 0.275 0.000 0.807 272 L CB 0.979 43.151 42.059 0.189 0.000 1.209 272 L HN 0.559 nan 8.230 nan 0.000 0.423 273 K N 4.088 124.683 120.400 0.324 0.000 2.316 273 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 273 K C -1.219 175.293 176.600 -0.147 0.000 0.934 273 K CA -0.972 55.378 56.287 0.105 0.000 0.802 273 K CB 2.046 34.589 32.500 0.072 0.000 1.171 273 K HN 0.395 nan 8.250 nan 0.000 0.426 274 L N 2.229 123.068 121.223 -0.640 0.000 2.350 274 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 274 L C 0.363 177.008 176.870 -0.375 0.000 1.099 274 L CA 0.577 54.806 54.840 -1.019 0.000 0.808 274 L CB 1.193 42.399 42.059 -1.422 0.000 1.149 274 L HN 0.922 nan 8.230 nan 0.000 0.442 275 G N 2.585 111.186 108.800 -0.331 0.000 2.653 275 G HA2 0.416 4.376 3.960 -0.000 0.000 0.265 275 G HA3 0.416 4.376 3.960 -0.000 0.000 0.265 275 G C 0.481 175.140 174.900 -0.400 0.000 1.237 275 G CA -0.084 44.915 45.100 -0.168 0.000 0.946 275 G HN 0.971 nan 8.290 nan 0.000 0.522 276 G N -0.779 107.695 108.800 -0.543 0.000 2.558 276 G HA2 0.016 3.976 3.960 -0.000 0.000 0.218 276 G HA3 0.016 3.976 3.960 -0.000 0.000 0.218 276 G C 1.619 176.250 174.900 -0.448 0.000 1.567 276 G CA 0.106 44.660 45.100 -0.909 0.000 0.950 276 G HN 0.524 nan 8.290 nan 0.000 0.517 277 R N -0.609 119.722 120.500 -0.281 0.000 2.073 277 R HA 0.045 4.385 4.340 -0.000 0.000 0.234 277 R C 0.426 176.635 176.300 -0.152 0.000 1.134 277 R CA 0.545 56.537 56.100 -0.180 0.000 0.952 277 R CB -0.461 29.768 30.300 -0.118 0.000 0.850 277 R HN 0.197 nan 8.270 nan 0.000 0.433 278 V N 2.860 122.691 119.914 -0.138 0.000 2.364 278 V HA 0.100 4.220 4.120 -0.000 0.000 0.272 278 V C 0.198 176.206 176.094 -0.142 0.000 1.036 278 V CA -0.436 61.799 62.300 -0.107 0.000 0.880 278 V CB 1.574 33.357 31.823 -0.067 0.000 0.991 278 V HN 0.101 nan 8.190 nan 0.000 0.460 279 K N 3.991 124.307 120.400 -0.140 0.000 3.006 279 K HA 0.173 4.493 4.320 -0.000 0.000 0.265 279 K C 0.586 177.080 176.600 -0.177 0.000 1.279 279 K CA -0.047 56.124 56.287 -0.194 0.000 1.229 279 K CB -0.238 32.171 32.500 -0.152 0.000 1.555 279 K HN 0.870 nan 8.250 nan 0.000 0.300 280 T N -2.751 111.705 114.554 -0.163 0.000 2.895 280 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 280 T C -0.235 174.386 174.700 -0.132 0.000 1.014 280 T CA -0.844 61.214 62.100 -0.069 0.000 1.037 280 T CB 1.071 69.942 68.868 0.005 0.000 1.006 280 T HN 0.204 nan 8.240 nan 0.000 0.468 281 W N 1.951 123.256 121.300 0.008 0.000 2.361 281 W HA 0.549 5.209 4.660 -0.000 0.000 0.309 281 W C 0.321 176.859 176.519 0.031 0.000 1.122 281 W CA -0.752 56.601 57.345 0.014 0.000 1.208 281 W CB 1.180 30.641 29.460 0.002 0.000 1.246 281 W HN 0.284 nan 8.180 nan 0.000 0.490 282 K N 3.111 123.664 120.400 0.255 0.000 2.378 282 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 282 K C -0.624 176.123 176.600 0.246 0.000 0.931 282 K CA -1.395 55.011 56.287 0.199 0.000 0.794 282 K CB 2.230 34.813 32.500 0.138 0.000 1.181 282 K HN 0.489 nan 8.250 nan 0.000 0.425 283 R N 2.894 123.533 120.500 0.232 0.000 2.316 283 R HA 0.166 4.506 4.340 -0.000 0.000 0.314 283 R C -0.474 176.109 176.300 0.472 0.000 1.069 283 R CA -0.045 56.244 56.100 0.315 0.000 0.959 283 R CB 0.434 30.838 30.300 0.173 0.000 0.987 283 R HN 0.386 nan 8.270 nan 0.000 0.446 284 R N 3.966 124.822 120.500 0.593 0.000 2.771 284 R HA 0.189 4.529 4.340 -0.000 0.000 0.274 284 R C -1.225 175.282 176.300 0.344 0.000 0.987 284 R CA -0.672 55.685 56.100 0.429 0.000 0.908 284 R CB 1.425 31.749 30.300 0.039 0.000 1.213 284 R HN 0.733 nan 8.270 nan 0.000 0.468 285 W N 4.637 125.738 121.300 -0.333 0.000 2.316 285 W HA 0.364 5.024 4.660 -0.000 0.000 0.308 285 W C -1.440 174.961 176.519 -0.198 0.000 1.106 285 W CA -0.463 56.492 57.345 -0.649 0.000 1.262 285 W CB 0.437 29.285 29.460 -1.020 0.000 1.233 285 W HN 0.399 nan 8.180 nan 0.000 0.447 286 F N 6.256 125.922 119.950 -0.473 0.000 2.399 286 F HA 0.495 5.022 4.527 -0.000 0.000 0.334 286 F C 0.305 175.912 175.800 -0.321 0.000 1.097 286 F CA -0.546 57.287 58.000 -0.279 0.000 1.076 286 F CB 1.297 40.050 39.000 -0.413 0.000 1.162 286 F HN 0.022 nan 8.300 nan 0.000 0.495 287 I N 4.311 124.995 120.570 0.189 0.000 2.499 287 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 287 I C -1.435 174.915 176.117 0.388 0.000 1.048 287 I CA -0.904 60.526 61.300 0.217 0.000 1.062 287 I CB 2.144 40.258 38.000 0.190 0.000 1.238 287 I HN 0.317 nan 8.210 nan 0.000 0.426 288 L N 6.514 127.945 121.223 0.346 0.000 2.287 288 L HA 0.740 5.080 4.340 -0.000 0.000 0.287 288 L C -0.442 176.565 176.870 0.230 0.000 1.022 288 L CA 0.503 55.523 54.840 0.300 0.000 0.814 288 L CB 1.483 43.716 42.059 0.290 0.000 1.217 288 L HN 0.678 nan 8.230 nan 0.000 0.420 289 T N 2.552 117.273 114.554 0.278 0.000 3.012 289 T HA 0.304 4.654 4.350 -0.000 0.000 0.330 289 T C -0.771 174.105 174.700 0.294 0.000 1.321 289 T CA -0.283 61.979 62.100 0.270 0.000 1.067 289 T CB 0.910 69.921 68.868 0.238 0.000 1.235 289 T HN 0.719 nan 8.240 nan 0.000 0.479 290 D N 3.647 124.254 120.400 0.345 0.000 2.686 290 D HA -0.231 4.409 4.640 -0.000 0.000 0.235 290 D C 0.514 176.917 176.300 0.171 0.000 1.160 290 D CA 1.913 56.114 54.000 0.335 0.000 0.645 290 D CB -1.623 39.329 40.800 0.254 0.000 1.039 290 D HN 0.895 nan 8.370 nan 0.000 0.423 291 N N -1.286 117.463 118.700 0.083 0.000 2.725 291 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 291 N C -0.979 174.525 175.510 -0.009 0.000 1.103 291 N CA 0.919 53.977 53.050 0.012 0.000 0.707 291 N CB -1.246 37.241 38.487 0.001 0.000 1.043 291 N HN 0.481 nan 8.380 nan 0.000 0.553 292 C N 0.860 120.160 119.300 0.001 0.000 2.783 292 C HA 0.658 5.118 4.460 -0.000 0.000 0.312 292 C C -0.717 174.186 174.990 -0.145 0.000 1.182 292 C CA -0.901 58.026 59.018 -0.151 0.000 1.432 292 C CB 1.532 29.104 27.740 -0.280 0.000 1.933 292 C HN 0.328 nan 8.230 nan 0.000 0.473 293 L N 5.866 126.957 121.223 -0.220 0.000 2.276 293 L HA 0.592 4.932 4.340 -0.000 0.000 0.286 293 L C -1.101 175.660 176.870 -0.182 0.000 1.024 293 L CA 0.085 54.895 54.840 -0.049 0.000 0.826 293 L CB 0.406 42.478 42.059 0.021 0.000 1.211 293 L HN 0.701 nan 8.230 nan 0.000 0.422 294 Y N 4.834 125.170 120.300 0.061 0.000 2.387 294 Y HA 0.574 5.124 4.550 -0.000 0.000 0.330 294 Y C -0.500 175.288 175.900 -0.186 0.000 1.133 294 Y CA -0.329 57.691 58.100 -0.134 0.000 1.152 294 Y CB 1.334 39.766 38.460 -0.047 0.000 1.215 294 Y HN 0.571 nan 8.280 nan 0.000 0.466 295 Y N -0.410 119.570 120.300 -0.532 0.000 2.524 295 Y HA 0.835 5.386 4.550 -0.000 0.000 0.347 295 Y C -2.007 173.482 175.900 -0.685 0.000 1.005 295 Y CA -2.216 55.455 58.100 -0.715 0.000 1.025 295 Y CB 1.384 39.102 38.460 -1.237 0.000 1.275 295 Y HN 0.403 nan 8.280 nan 0.000 0.460 296 F N 0.781 120.661 119.950 -0.116 0.000 2.588 296 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 296 F C 1.150 176.953 175.800 0.005 0.000 1.069 296 F CA -1.030 56.951 58.000 -0.031 0.000 0.931 296 F CB 2.507 41.566 39.000 0.099 0.000 1.260 296 F HN 0.771 nan 8.300 nan 0.000 0.465 297 E N 0.847 121.128 120.200 0.135 0.000 2.072 297 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 297 E C -0.766 175.777 176.600 -0.096 0.000 0.982 297 E CA 1.311 57.666 56.400 -0.075 0.000 0.803 297 E CB 0.261 29.761 29.700 -0.332 0.000 0.755 297 E HN 0.526 nan 8.360 nan 0.000 0.453 298 Y N -1.112 119.345 120.300 0.263 0.000 2.512 298 Y HA 0.130 4.680 4.550 -0.000 0.000 0.348 298 Y C 1.256 177.069 175.900 -0.145 0.000 0.990 298 Y CA -0.409 57.788 58.100 0.161 0.000 1.033 298 Y CB 1.671 40.188 38.460 0.095 0.000 1.259 298 Y HN -0.110 nan 8.280 nan 0.000 0.461 299 T N -4.096 110.275 114.554 -0.304 0.000 2.929 299 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 299 T C 1.217 175.641 174.700 -0.459 0.000 1.085 299 T CA 1.874 63.392 62.100 -0.969 0.000 1.125 299 T CB -0.566 67.565 68.868 -1.228 0.000 0.874 299 T HN 0.792 nan 8.240 nan 0.000 0.494 300 T N -1.615 112.824 114.554 -0.192 0.000 3.081 300 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 300 T C 0.171 174.832 174.700 -0.065 0.000 1.100 300 T CA -0.462 61.561 62.100 -0.129 0.000 1.038 300 T CB -0.192 68.615 68.868 -0.102 0.000 0.962 300 T HN 0.221 nan 8.240 nan 0.000 0.516 301 D N 1.918 122.322 120.400 0.008 0.000 2.414 301 D HA 0.221 4.861 4.640 -0.000 0.000 0.242 301 D C 0.947 177.283 176.300 0.060 0.000 1.129 301 D CA -0.030 54.044 54.000 0.122 0.000 0.885 301 D CB 1.356 42.360 40.800 0.341 0.000 1.198 301 D HN 0.229 nan 8.370 nan 0.000 0.437 302 K N 0.843 121.310 120.400 0.111 0.000 2.242 302 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 302 K C 0.622 177.376 176.600 0.256 0.000 1.050 302 K CA 0.188 56.548 56.287 0.122 0.000 0.981 302 K CB 0.445 32.978 32.500 0.056 0.000 0.795 302 K HN 0.441 nan 8.250 nan 0.000 0.477 303 E N 2.968 123.300 120.200 0.219 0.000 2.194 303 E HA 0.118 4.468 4.350 -0.000 0.000 0.284 303 E C -2.436 174.227 176.600 0.103 0.000 1.035 303 E CA -2.483 53.999 56.400 0.137 0.000 0.836 303 E CB 0.907 30.650 29.700 0.071 0.000 1.070 303 E HN -0.093 nan 8.360 nan 0.000 0.401 304 P HA 0.110 nan 4.420 nan 0.000 0.276 304 P C -0.085 176.914 177.300 -0.503 0.000 1.244 304 P CA -0.322 62.312 63.100 -0.776 0.000 0.801 304 P CB 1.273 32.406 31.700 -0.945 0.000 1.006 305 R N 1.244 121.377 120.500 -0.612 0.000 2.090 305 R HA 0.173 4.513 4.340 -0.000 0.000 0.228 305 R C 0.793 176.681 176.300 -0.686 0.000 1.110 305 R CA 1.540 57.360 56.100 -0.466 0.000 0.973 305 R CB -0.714 29.414 30.300 -0.286 0.000 0.869 305 R HN 0.740 nan 8.270 nan 0.000 0.440 306 G N -1.238 106.779 108.800 -1.306 0.000 2.677 306 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 306 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 306 G C -1.593 172.759 174.900 -0.914 0.000 1.435 306 G CA -0.740 43.675 45.100 -1.142 0.000 0.826 306 G HN 0.062 nan 8.290 nan 0.000 0.491 307 I N 0.631 120.928 120.570 -0.456 0.000 2.512 307 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 307 I C -0.861 175.077 176.117 -0.299 0.000 1.069 307 I CA -0.587 60.470 61.300 -0.405 0.000 1.056 307 I CB 2.290 40.105 38.000 -0.308 0.000 1.229 307 I HN 0.241 nan 8.210 nan 0.000 0.429 308 I N 7.631 127.996 120.570 -0.342 0.000 2.428 308 I HA 0.331 4.501 4.170 -0.000 0.000 0.279 308 I C -2.450 173.513 176.117 -0.257 0.000 1.040 308 I CA -1.879 59.243 61.300 -0.296 0.000 1.171 308 I CB 1.107 38.842 38.000 -0.441 0.000 1.312 308 I HN 0.185 nan 8.210 nan 0.000 0.470 309 P HA 0.096 nan 4.420 nan 0.000 0.264 309 P C 0.568 177.806 177.300 -0.104 0.000 1.193 309 P CA 0.077 63.092 63.100 -0.141 0.000 0.763 309 P CB 0.754 32.397 31.700 -0.095 0.000 0.810 310 L N 1.206 122.377 121.223 -0.087 0.000 2.567 310 L HA 0.102 4.442 4.340 -0.000 0.000 0.225 310 L C 1.277 178.113 176.870 -0.056 0.000 1.119 310 L CA 0.217 55.016 54.840 -0.069 0.000 0.871 310 L CB -0.316 41.707 42.059 -0.060 0.000 1.036 310 L HN 0.450 nan 8.230 nan 0.000 0.459 311 E N 1.602 121.773 120.200 -0.048 0.000 2.465 311 E HA -0.129 4.221 4.350 -0.000 0.000 0.260 311 E C 0.106 176.684 176.600 -0.036 0.000 0.980 311 E CA 0.156 56.534 56.400 -0.037 0.000 0.927 311 E CB 0.280 29.964 29.700 -0.027 0.000 0.934 311 E HN 0.252 nan 8.360 nan 0.000 0.459 312 N N 1.843 120.522 118.700 -0.035 0.000 2.965 312 N HA -0.193 4.547 4.740 -0.000 0.000 0.232 312 N C -0.598 174.877 175.510 -0.058 0.000 0.913 312 N CA 0.884 53.918 53.050 -0.027 0.000 0.981 312 N CB -1.187 37.298 38.487 -0.003 0.000 1.077 312 N HN 0.405 nan 8.380 nan 0.000 0.589 313 L N -0.308 120.863 121.223 -0.087 0.000 2.365 313 L HA 0.677 5.017 4.340 -0.000 0.000 0.267 313 L C 0.834 177.568 176.870 -0.226 0.000 1.033 313 L CA -0.398 54.352 54.840 -0.150 0.000 0.802 313 L CB 1.743 43.745 42.059 -0.095 0.000 1.267 313 L HN 0.050 nan 8.230 nan 0.000 0.457 314 S N -0.118 115.339 115.700 -0.405 0.000 2.685 314 S HA 0.713 5.183 4.470 -0.000 0.000 0.282 314 S C -1.393 173.055 174.600 -0.253 0.000 1.159 314 S CA -0.578 57.387 58.200 -0.392 0.000 0.833 314 S CB 1.942 64.796 63.200 -0.577 0.000 1.151 314 S HN 0.502 nan 8.310 nan 0.000 0.485 315 I N 1.943 122.514 120.570 0.002 0.000 2.686 315 I HA 0.707 4.876 4.170 -0.000 0.000 0.295 315 I C -1.303 174.986 176.117 0.286 0.000 1.114 315 I CA -0.755 60.654 61.300 0.182 0.000 1.038 315 I CB 1.588 39.624 38.000 0.059 0.000 1.238 315 I HN 0.890 nan 8.210 nan 0.000 0.420 316 R N 4.768 125.466 120.500 0.330 0.000 2.698 316 R HA 0.474 4.814 4.340 -0.000 0.000 0.275 316 R C -1.408 175.007 176.300 0.191 0.000 1.001 316 R CA -0.878 55.352 56.100 0.217 0.000 0.896 316 R CB 1.611 31.996 30.300 0.141 0.000 1.218 316 R HN 0.578 nan 8.270 nan 0.000 0.462 317 E N 1.800 122.081 120.200 0.137 0.000 2.354 317 E HA 0.296 4.646 4.350 -0.000 0.000 0.269 317 E C -0.674 175.981 176.600 0.091 0.000 1.036 317 E CA -0.677 55.807 56.400 0.140 0.000 0.876 317 E CB 1.301 31.061 29.700 0.099 0.000 1.009 317 E HN 0.470 nan 8.360 nan 0.000 0.416 318 V N 0.809 120.777 119.914 0.090 0.000 2.841 318 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 318 V C -0.748 175.373 176.094 0.044 0.000 1.090 318 V CA -1.122 61.208 62.300 0.050 0.000 0.930 318 V CB 1.895 33.744 31.823 0.042 0.000 1.014 318 V HN 0.556 nan 8.190 nan 0.000 0.425 319 E N 2.095 122.312 120.200 0.028 0.000 2.313 319 E HA 0.461 4.810 4.350 -0.000 0.000 0.276 319 E C -1.116 175.503 176.600 0.031 0.000 1.031 319 E CA 0.175 56.589 56.400 0.023 0.000 0.857 319 E CB 2.080 31.788 29.700 0.013 0.000 1.040 319 E HN 0.983 nan 8.360 nan 0.000 0.408 320 D N 2.055 122.474 120.400 0.032 0.000 2.481 320 D HA 0.298 4.938 4.640 -0.000 0.000 0.244 320 D C -1.769 174.544 176.300 0.021 0.000 1.057 320 D CA -1.829 52.203 54.000 0.052 0.000 0.848 320 D CB 1.585 42.438 40.800 0.089 0.000 1.388 320 D HN 0.008 nan 8.370 nan 0.000 0.475 321 P HA -0.040 nan 4.420 nan 0.000 0.220 321 P C 0.965 178.255 177.300 -0.016 0.000 1.148 321 P CA 0.620 63.727 63.100 0.011 0.000 0.803 321 P CB 0.371 32.086 31.700 0.025 0.000 0.782 322 R N -1.205 119.273 120.500 -0.036 0.000 2.243 322 R HA 0.203 4.543 4.340 -0.000 0.000 0.193 322 R C 0.201 176.387 176.300 -0.190 0.000 0.933 322 R CA 0.526 56.568 56.100 -0.098 0.000 1.105 322 R CB 0.240 30.484 30.300 -0.093 0.000 1.169 322 R HN 0.013 nan 8.270 nan 0.000 0.599 323 K N 2.137 122.371 120.400 -0.277 0.000 2.201 323 K HA 0.310 4.630 4.320 -0.000 0.000 0.278 323 K C -2.346 174.129 176.600 -0.209 0.000 1.027 323 K CA -1.982 54.069 56.287 -0.394 0.000 0.909 323 K CB 1.313 33.301 32.500 -0.854 0.000 1.062 323 K HN 0.062 nan 8.250 nan 0.000 0.465 324 P HA 0.224 nan 4.420 nan 0.000 0.281 324 P C -1.182 176.084 177.300 -0.057 0.000 1.264 324 P CA -0.567 62.483 63.100 -0.083 0.000 0.824 324 P CB 0.428 32.089 31.700 -0.065 0.000 1.092 325 N N -2.553 116.145 118.700 -0.004 0.000 2.727 325 N HA -0.134 4.606 4.740 -0.000 0.000 0.251 325 N C -0.648 174.899 175.510 0.062 0.000 1.040 325 N CA 0.079 53.157 53.050 0.047 0.000 0.712 325 N CB -2.196 36.325 38.487 0.057 0.000 0.912 325 N HN 0.369 nan 8.380 nan 0.000 0.545 326 C N 1.037 120.365 119.300 0.047 0.000 2.370 326 C HA 0.796 5.256 4.460 -0.000 0.000 0.354 326 C C 0.429 175.493 174.990 0.122 0.000 1.218 326 C CA -0.683 58.341 59.018 0.009 0.000 2.154 326 C CB -0.450 27.304 27.740 0.024 0.000 2.391 326 C HN 0.480 nan 8.230 nan 0.000 0.540 327 F N 0.044 120.019 119.950 0.041 0.000 2.640 327 F HA 0.828 5.355 4.527 -0.000 0.000 0.324 327 F C -0.604 175.227 175.800 0.052 0.000 1.077 327 F CA -1.153 56.872 58.000 0.042 0.000 0.965 327 F CB 1.088 40.108 39.000 0.033 0.000 1.351 327 F HN 0.418 nan 8.300 nan 0.000 0.487 328 E N 1.481 121.867 120.200 0.311 0.000 2.275 328 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 328 E C -1.587 175.229 176.600 0.361 0.000 0.882 328 E CA -0.804 55.731 56.400 0.225 0.000 0.758 328 E CB 2.557 32.346 29.700 0.148 0.000 1.195 328 E HN 0.636 nan 8.360 nan 0.000 0.419 329 L N 4.481 125.892 121.223 0.313 0.000 2.326 329 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 329 L C -0.545 176.527 176.870 0.337 0.000 1.092 329 L CA -0.516 54.492 54.840 0.280 0.000 0.810 329 L CB 0.079 42.262 42.059 0.207 0.000 1.153 329 L HN 0.573 nan 8.230 nan 0.000 0.439 330 Y N 0.826 121.189 120.300 0.105 0.000 2.638 330 Y HA 0.439 4.989 4.550 -0.000 0.000 0.335 330 Y C -0.943 175.003 175.900 0.078 0.000 1.155 330 Y CA -1.410 56.741 58.100 0.085 0.000 1.046 330 Y CB 1.307 39.805 38.460 0.063 0.000 1.303 330 Y HN 0.414 nan 8.280 nan 0.000 0.460 331 N N 3.622 122.364 118.700 0.070 0.000 2.420 331 N HA 0.301 5.041 4.740 -0.000 0.000 0.249 331 N C -1.955 173.594 175.510 0.064 0.000 1.033 331 N CA -2.577 50.471 53.050 -0.004 0.000 0.944 331 N CB 1.429 39.972 38.487 0.094 0.000 1.113 331 N HN 0.593 nan 8.380 nan 0.000 0.502 332 P HA -0.013 nan 4.420 nan 0.000 0.221 332 P C 0.641 177.988 177.300 0.079 0.000 1.150 332 P CA 0.802 63.949 63.100 0.078 0.000 0.800 332 P CB 0.521 32.193 31.700 -0.046 0.000 0.787 333 S N -1.646 114.079 115.700 0.043 0.000 2.478 333 S HA 0.006 4.475 4.470 -0.000 0.000 0.222 333 S C 0.261 174.691 174.600 -0.283 0.000 1.008 333 S CA 0.391 58.544 58.200 -0.077 0.000 0.928 333 S CB -0.475 62.698 63.200 -0.044 0.000 0.781 333 S HN 0.378 nan 8.310 nan 0.000 0.518 334 H N 1.051 120.145 119.070 0.040 0.000 2.448 334 H HA 0.311 4.867 4.556 -0.000 0.000 0.237 334 H C -0.435 174.927 175.328 0.056 0.000 1.391 334 H CA -0.594 55.477 56.048 0.038 0.000 1.477 334 H CB 0.412 30.190 29.762 0.026 0.000 1.520 334 H HN 0.040 nan 8.280 nan 0.000 0.502 335 K N 1.075 121.541 120.400 0.110 0.000 2.472 335 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 335 K C 0.974 177.625 176.600 0.085 0.000 1.028 335 K CA 1.186 57.534 56.287 0.101 0.000 1.045 335 K CB 0.078 32.612 32.500 0.058 0.000 0.902 335 K HN 0.879 nan 8.250 nan 0.000 0.478 336 G N 2.538 111.386 108.800 0.080 0.000 2.179 336 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 336 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 336 G C 0.025 174.956 174.900 0.051 0.000 0.977 336 G CA 0.474 45.603 45.100 0.049 0.000 0.641 336 G HN 0.687 nan 8.290 nan 0.000 0.533 337 Q N 0.487 120.335 119.800 0.080 0.000 2.314 337 Q HA 0.520 4.860 4.340 -0.000 0.000 0.258 337 Q C 0.644 176.670 176.000 0.043 0.000 0.954 337 Q CA -0.543 55.296 55.803 0.061 0.000 0.890 337 Q CB 1.061 29.847 28.738 0.080 0.000 1.210 337 Q HN 0.213 nan 8.270 nan 0.000 0.410 338 V N 5.559 125.485 119.914 0.020 0.000 2.599 338 V HA -0.029 4.091 4.120 -0.000 0.000 0.300 338 V C 0.504 176.622 176.094 0.039 0.000 1.034 338 V CA 0.369 62.681 62.300 0.020 0.000 1.115 338 V CB 0.358 32.184 31.823 0.006 0.000 0.934 338 V HN 0.695 nan 8.190 nan 0.000 0.485 339 I N 5.169 125.787 120.570 0.079 0.000 2.471 339 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 339 I C 0.811 176.994 176.117 0.111 0.000 1.079 339 I CA 0.021 61.391 61.300 0.116 0.000 1.398 339 I CB 0.377 38.518 38.000 0.235 0.000 1.403 339 I HN 0.580 nan 8.210 nan 0.000 0.530 340 K N 6.202 126.634 120.400 0.054 0.000 2.419 340 K HA 0.432 4.752 4.320 -0.000 0.000 0.282 340 K C -0.603 176.022 176.600 0.041 0.000 1.056 340 K CA 0.068 56.373 56.287 0.031 0.000 1.035 340 K CB 0.316 32.812 32.500 -0.007 0.000 0.921 340 K HN 0.797 nan 8.250 nan 0.000 0.472 341 A N 3.217 126.069 122.820 0.054 0.000 2.601 341 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 341 A C -1.318 176.283 177.584 0.028 0.000 1.075 341 A CA -0.840 51.217 52.037 0.033 0.000 0.671 341 A CB 0.641 19.706 19.000 0.108 0.000 1.277 341 A HN 0.909 nan 8.150 nan 0.000 0.417 342 C N 0.265 119.553 119.300 -0.019 0.000 2.707 342 C HA 1.052 5.512 4.460 -0.000 0.000 0.313 342 C C -0.692 174.264 174.990 -0.057 0.000 1.209 342 C CA -0.868 58.137 59.018 -0.023 0.000 1.635 342 C CB 1.078 28.794 27.740 -0.040 0.000 2.206 342 C HN 1.466 nan 8.230 nan 0.000 0.485 343 K N 0.228 120.606 120.400 -0.038 0.000 2.548 343 K HA 0.802 5.122 4.320 -0.000 0.000 0.282 343 K C -0.671 175.898 176.600 -0.052 0.000 1.006 343 K CA -0.165 56.077 56.287 -0.075 0.000 0.892 343 K CB 0.545 33.056 32.500 0.018 0.000 1.499 343 K HN 0.987 nan 8.250 nan 0.000 0.433 344 T N -1.387 113.126 114.554 -0.067 0.000 2.902 344 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 344 T C -0.396 174.299 174.700 -0.010 0.000 1.009 344 T CA -0.866 61.211 62.100 -0.037 0.000 1.051 344 T CB 1.110 69.950 68.868 -0.047 0.000 0.999 344 T HN 0.440 nan 8.240 nan 0.000 0.474 345 E N 0.866 121.065 120.200 -0.001 0.000 2.280 345 E HA 0.485 4.835 4.350 -0.000 0.000 0.261 345 E C 1.376 177.981 176.600 0.009 0.000 1.088 345 E CA -0.669 55.735 56.400 0.008 0.000 0.915 345 E CB 1.370 31.074 29.700 0.007 0.000 1.141 345 E HN 0.798 nan 8.360 nan 0.000 0.433 346 A N 1.532 124.360 122.820 0.013 0.000 1.978 346 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 346 A C 1.393 178.987 177.584 0.016 0.000 1.170 346 A CA 2.143 54.190 52.037 0.017 0.000 0.636 346 A CB -0.499 18.512 19.000 0.018 0.000 0.810 346 A HN 0.613 nan 8.150 nan 0.000 0.448 347 D N -2.068 118.339 120.400 0.012 0.000 2.363 347 D HA 0.226 4.866 4.640 -0.000 0.000 0.226 347 D C 1.198 177.504 176.300 0.010 0.000 1.020 347 D CA 1.099 55.105 54.000 0.011 0.000 0.892 347 D CB -0.599 40.205 40.800 0.008 0.000 0.900 347 D HN 0.854 nan 8.370 nan 0.000 0.531 348 G N 0.181 108.986 108.800 0.009 0.000 2.175 348 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 348 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 348 G C 0.317 175.218 174.900 0.002 0.000 0.982 348 G CA -0.079 45.025 45.100 0.007 0.000 0.641 348 G HN 0.453 nan 8.290 nan 0.000 0.527 349 R N -0.178 120.322 120.500 0.001 0.000 2.641 349 R HA 0.450 4.790 4.340 -0.000 0.000 0.269 349 R C 0.195 176.491 176.300 -0.007 0.000 1.074 349 R CA -0.075 56.024 56.100 -0.002 0.000 1.133 349 R CB 1.061 31.361 30.300 -0.000 0.000 1.029 349 R HN 0.096 nan 8.270 nan 0.000 0.488 350 V N 3.883 123.791 119.914 -0.009 0.000 2.394 350 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 350 V C 0.228 176.317 176.094 -0.009 0.000 1.031 350 V CA -0.461 61.830 62.300 -0.015 0.000 0.881 350 V CB 1.290 33.101 31.823 -0.020 0.000 0.982 350 V HN 0.610 nan 8.190 nan 0.000 0.451 351 V N 1.411 121.322 119.914 -0.005 0.000 3.160 351 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 351 V C -0.332 175.769 176.094 0.011 0.000 1.181 351 V CA -1.066 61.236 62.300 0.003 0.000 1.047 351 V CB 1.986 33.812 31.823 0.007 0.000 1.068 351 V HN 0.792 nan 8.190 nan 0.000 0.441 352 E N 1.203 121.412 120.200 0.015 0.000 2.398 352 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 352 E C 0.558 177.192 176.600 0.056 0.000 1.046 352 E CA 0.317 56.734 56.400 0.028 0.000 0.908 352 E CB 0.913 30.625 29.700 0.020 0.000 0.963 352 E HN 1.087 nan 8.360 nan 0.000 0.431 353 G N 1.513 110.373 108.800 0.099 0.000 2.594 353 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.243 353 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.243 353 G C 0.281 175.247 174.900 0.109 0.000 1.229 353 G CA -0.416 44.786 45.100 0.171 0.000 0.843 353 G HN 0.538 nan 8.290 nan 0.000 0.578 354 N N -0.658 118.091 118.700 0.082 0.000 2.235 354 N HA 0.054 4.794 4.740 -0.000 0.000 0.231 354 N C -0.224 175.197 175.510 -0.148 0.000 1.177 354 N CA -0.091 52.931 53.050 -0.046 0.000 0.874 354 N CB 0.373 38.801 38.487 -0.099 0.000 1.097 354 N HN 0.528 nan 8.380 nan 0.000 0.518 355 H N 0.395 119.332 119.070 -0.222 0.000 2.580 355 H HA 0.158 4.714 4.556 -0.000 0.000 0.322 355 H C 1.117 176.308 175.328 -0.228 0.000 1.082 355 H CA -0.172 55.644 56.048 -0.387 0.000 1.383 355 H CB 2.419 31.569 29.762 -1.019 0.000 1.450 355 H HN -0.207 nan 8.280 nan 0.000 0.505 356 V N 3.974 123.835 119.914 -0.089 0.000 2.535 356 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 356 V C 0.929 177.037 176.094 0.023 0.000 1.045 356 V CA 0.917 63.207 62.300 -0.018 0.000 1.058 356 V CB 0.294 32.101 31.823 -0.027 0.000 0.689 356 V HN 0.558 nan 8.190 nan 0.000 0.461 357 V N -3.586 116.315 119.914 -0.023 0.000 3.001 357 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 357 V C -1.348 174.705 176.094 -0.068 0.000 1.099 357 V CA -1.085 61.236 62.300 0.035 0.000 0.989 357 V CB 1.929 33.783 31.823 0.052 0.000 1.040 357 V HN 0.162 nan 8.190 nan 0.000 0.434 358 Y N 2.181 122.505 120.300 0.040 0.000 2.417 358 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 358 Y C 0.552 176.382 175.900 -0.118 0.000 0.961 358 Y CA -0.267 57.775 58.100 -0.097 0.000 1.215 358 Y CB 1.328 39.655 38.460 -0.222 0.000 1.120 358 Y HN 0.727 nan 8.280 nan 0.000 0.499 359 R N 4.283 124.746 120.500 -0.060 0.000 2.312 359 R HA 0.709 5.048 4.340 -0.000 0.000 0.311 359 R C -1.427 174.746 176.300 -0.212 0.000 1.004 359 R CA -0.283 55.739 56.100 -0.130 0.000 0.902 359 R CB 0.555 30.795 30.300 -0.100 0.000 1.073 359 R HN 0.727 nan 8.270 nan 0.000 0.457 360 I N 2.167 122.506 120.570 -0.385 0.000 2.569 360 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 360 I C -0.661 175.168 176.117 -0.481 0.000 1.088 360 I CA -0.623 60.367 61.300 -0.516 0.000 1.047 360 I CB 2.322 39.691 38.000 -1.052 0.000 1.237 360 I HN 0.517 nan 8.210 nan 0.000 0.421 361 S N 4.638 120.265 115.700 -0.122 0.000 2.437 361 S HA 0.816 5.286 4.470 -0.000 0.000 0.305 361 S C -0.333 174.208 174.600 -0.100 0.000 1.109 361 S CA -0.392 57.730 58.200 -0.131 0.000 1.099 361 S CB 1.078 64.141 63.200 -0.228 0.000 1.004 361 S HN 0.669 nan 8.310 nan 0.000 0.475 362 A N 5.683 128.491 122.820 -0.020 0.000 2.295 362 A HA 0.729 5.049 4.320 -0.000 0.000 0.318 362 A C -1.630 175.994 177.584 0.067 0.000 1.134 362 A CA -1.714 50.369 52.037 0.076 0.000 0.827 362 A CB 0.460 19.585 19.000 0.209 0.000 1.136 362 A HN 0.707 nan 8.150 nan 0.000 0.493 363 P HA -0.012 nan 4.420 nan 0.000 0.229 363 P C 0.286 177.624 177.300 0.062 0.000 1.160 363 P CA 1.292 64.435 63.100 0.072 0.000 0.777 363 P CB 0.116 31.877 31.700 0.102 0.000 0.814 364 S N -2.903 112.847 115.700 0.083 0.000 2.579 364 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 364 S C -2.606 172.040 174.600 0.077 0.000 1.141 364 S CA -1.513 56.728 58.200 0.068 0.000 0.843 364 S CB 1.849 65.090 63.200 0.068 0.000 1.122 364 S HN -0.321 nan 8.310 nan 0.000 0.468 365 P HA -0.012 nan 4.420 nan 0.000 0.218 365 P C 0.859 178.196 177.300 0.062 0.000 1.149 365 P CA 1.221 64.356 63.100 0.059 0.000 0.817 365 P CB 0.045 31.768 31.700 0.038 0.000 0.785 366 E N -0.135 120.097 120.200 0.053 0.000 2.072 366 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 366 E C 1.981 178.614 176.600 0.055 0.000 0.985 366 E CA 1.126 57.550 56.400 0.039 0.000 0.801 366 E CB -0.721 28.996 29.700 0.028 0.000 0.750 366 E HN 0.391 nan 8.360 nan 0.000 0.452 367 E N 0.497 120.758 120.200 0.101 0.000 2.106 367 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 367 E C 1.985 178.742 176.600 0.262 0.000 0.984 367 E CA 0.772 57.276 56.400 0.173 0.000 0.806 367 E CB -0.042 29.801 29.700 0.238 0.000 0.750 367 E HN 0.121 nan 8.360 nan 0.000 0.458 368 K N 1.474 122.011 120.400 0.229 0.000 2.032 368 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 368 K C 1.788 178.454 176.600 0.110 0.000 1.048 368 K CA 1.645 58.088 56.287 0.259 0.000 0.927 368 K CB -0.012 32.629 32.500 0.235 0.000 0.712 368 K HN 0.077 nan 8.250 nan 0.000 0.441 369 E N 0.387 120.622 120.200 0.059 0.000 2.085 369 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 369 E C 2.039 178.604 176.600 -0.058 0.000 0.994 369 E CA 1.644 58.039 56.400 -0.008 0.000 0.801 369 E CB 0.013 29.709 29.700 -0.007 0.000 0.743 369 E HN 0.455 nan 8.360 nan 0.000 0.453 370 E N -0.027 120.137 120.200 -0.060 0.000 2.051 370 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 370 E C 0.504 176.960 176.600 -0.239 0.000 0.991 370 E CA 0.615 56.915 56.400 -0.166 0.000 0.799 370 E CB -0.099 29.477 29.700 -0.206 0.000 0.748 370 E HN 0.180 nan 8.360 nan 0.000 0.449 374 S N 1.638 117.227 115.700 -0.186 0.000 2.368 374 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 374 S C 1.806 176.332 174.600 -0.124 0.000 1.030 374 S CA 1.700 59.786 58.200 -0.191 0.000 0.999 374 S CB -0.195 62.826 63.200 -0.298 0.000 0.844 374 S HN 0.315 nan 8.310 nan 0.000 0.459 375 I N 1.247 121.766 120.570 -0.084 0.000 2.252 375 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 375 I C 2.391 178.459 176.117 -0.081 0.000 1.102 375 I CA 1.165 62.431 61.300 -0.056 0.000 1.385 375 I CB -0.275 37.695 38.000 -0.051 0.000 1.064 375 I HN 0.202 nan 8.210 nan 0.000 0.414 376 K N 0.934 121.277 120.400 -0.095 0.000 2.032 376 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 376 K C 2.280 178.828 176.600 -0.087 0.000 1.048 376 K CA 1.655 57.893 56.287 -0.082 0.000 0.927 376 K CB -0.332 32.122 32.500 -0.076 0.000 0.712 376 K HN 0.325 nan 8.250 nan 0.000 0.441 377 A N 0.857 123.615 122.820 -0.104 0.000 1.902 377 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 377 A C 2.234 179.736 177.584 -0.136 0.000 1.181 377 A CA 2.103 54.069 52.037 -0.117 0.000 0.623 377 A CB -0.759 18.159 19.000 -0.136 0.000 0.818 377 A HN 0.291 nan 8.150 nan 0.000 0.443 378 S N -0.412 115.203 115.700 -0.141 0.000 2.359 378 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 378 S C 1.895 176.429 174.600 -0.110 0.000 1.035 378 S CA 1.562 59.670 58.200 -0.152 0.000 1.018 378 S CB -0.522 62.611 63.200 -0.111 0.000 0.876 378 S HN 0.484 nan 8.310 nan 0.000 0.448 379 I N 1.782 122.301 120.570 -0.085 0.000 2.226 379 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 379 I C 2.634 178.715 176.117 -0.060 0.000 1.100 379 I CA 1.429 62.688 61.300 -0.068 0.000 1.374 379 I CB -0.412 37.548 38.000 -0.067 0.000 1.057 379 I HN 0.442 nan 8.210 nan 0.000 0.413 380 S N 0.115 115.777 115.700 -0.064 0.000 2.453 380 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 380 S C 0.800 175.372 174.600 -0.046 0.000 1.005 380 S CA -0.156 58.014 58.200 -0.050 0.000 0.949 380 S CB -0.132 63.038 63.200 -0.049 0.000 0.774 380 S HN 0.389 nan 8.310 nan 0.000 0.510 381 R N 0.116 120.575 120.500 -0.068 0.000 3.286 381 R HA -0.144 4.196 4.340 -0.000 0.000 0.524 381 R C -1.553 174.720 176.300 -0.046 0.000 0.855 381 R CA 0.814 56.875 56.100 -0.066 0.000 1.580 381 R CB -0.910 29.375 30.300 -0.026 0.000 2.083 381 R HN 0.585 nan 8.270 nan 0.000 0.541 382 D N 0.936 121.319 120.400 -0.028 0.000 2.593 382 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 382 D C -2.033 174.329 176.300 0.104 0.000 1.140 382 D CA -2.139 51.879 54.000 0.031 0.000 0.855 382 D CB 1.839 42.650 40.800 0.018 0.000 1.267 382 D HN 0.030 nan 8.370 nan 0.000 0.532 383 P HA -0.097 nan 4.420 nan 0.000 0.215 383 P C 1.022 178.415 177.300 0.156 0.000 1.153 383 P CA 0.685 63.855 63.100 0.117 0.000 0.853 383 P CB 0.078 31.848 31.700 0.117 0.000 0.788 384 F N -1.636 118.348 119.950 0.056 0.000 2.163 384 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 384 F C 2.436 178.266 175.800 0.050 0.000 1.094 384 F CA 0.910 58.936 58.000 0.042 0.000 1.290 384 F CB -0.978 38.046 39.000 0.039 0.000 1.017 384 F HN -0.168 nan 8.300 nan 0.000 0.483 385 Y N 1.305 121.603 120.300 -0.003 0.000 2.102 385 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 385 Y C 1.324 177.149 175.900 -0.125 0.000 1.178 385 Y CA 1.612 59.665 58.100 -0.078 0.000 1.146 385 Y CB -0.673 37.758 38.460 -0.047 0.000 0.968 385 Y HN -0.026 nan 8.280 nan 0.000 0.504 389 A N 0.231 122.866 122.820 -0.309 0.000 1.892 389 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 389 A C 2.051 179.552 177.584 -0.138 0.000 1.188 389 A CA 2.917 54.822 52.037 -0.219 0.000 0.631 389 A CB -0.958 17.940 19.000 -0.170 0.000 0.822 389 A HN 0.442 nan 8.150 nan 0.000 0.447 390 T N -0.536 113.935 114.554 -0.137 0.000 2.746 390 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 390 T C 2.049 176.676 174.700 -0.120 0.000 1.039 390 T CA 1.546 63.580 62.100 -0.110 0.000 1.142 390 T CB -0.247 68.556 68.868 -0.108 0.000 0.866 390 T HN 0.518 nan 8.240 nan 0.000 0.444 391 R N 0.896 121.298 120.500 -0.164 0.000 2.096 391 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 391 R C 2.536 178.774 176.300 -0.104 0.000 1.127 391 R CA 1.100 57.103 56.100 -0.162 0.000 0.968 391 R CB -0.143 30.013 30.300 -0.240 0.000 0.861 391 R HN 0.394 nan 8.270 nan 0.000 0.440 392 K N 0.209 120.552 120.400 -0.095 0.000 2.097 392 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 392 K C 2.183 178.751 176.600 -0.053 0.000 1.049 392 K CA 1.111 57.358 56.287 -0.067 0.000 0.933 392 K CB -0.066 32.389 32.500 -0.075 0.000 0.717 392 K HN 0.124 nan 8.250 nan 0.000 0.442 393 R N 0.898 121.364 120.500 -0.056 0.000 2.075 393 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 393 R C 2.334 178.612 176.300 -0.036 0.000 1.126 393 R CA 1.606 57.683 56.100 -0.038 0.000 0.963 393 R CB -0.145 30.135 30.300 -0.033 0.000 0.858 393 R HN 0.282 nan 8.270 nan 0.000 0.435 394 R N 0.264 120.736 120.500 -0.047 0.000 2.189 394 R HA -0.021 4.319 4.340 -0.000 0.000 0.218 394 R C 1.974 178.255 176.300 -0.032 0.000 1.074 394 R CA 1.083 57.158 56.100 -0.041 0.000 0.991 394 R CB -0.503 29.766 30.300 -0.051 0.000 0.883 394 R HN 0.193 nan 8.270 nan 0.000 0.457 395 I N 1.902 122.451 120.570 -0.034 0.000 2.179 395 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 395 I C 1.706 177.815 176.117 -0.014 0.000 1.088 395 I CA 0.892 62.179 61.300 -0.021 0.000 1.357 395 I CB -0.434 37.553 38.000 -0.022 0.000 1.051 395 I HN 0.289 nan 8.210 nan 0.000 0.409 396 A N 0.000 122.810 122.820 -0.016 0.000 2.254 396 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 396 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 396 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 396 A HN 0.000 nan 8.150 nan 0.000 0.486