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 1rf1_1_F DATA FIRST_RESID 103 DATA SEQUENCE HDSSIRYLQE IYNSNNQKIV NLKEKVAQLA AQCQEPCKDT VQIHDITGKD DATA SEQUENCE cQDIANKGAK QSGLYFIKPL KANQQFLVYc EIDGSGNGWT VFQKRLDGSV DATA SEQUENCE DFKKNWIQYK EGFGHLSPTG TTEFWLGNEK IHLISTQSAI PYALRVELED DATA SEQUENCE WNGRTSTADY AMFKVGPEAD KYRLTYAYFA GGDAGDAFDG FDFGDDPSDK DATA SEQUENCE FFTSHNGMQF STWDNDNDKF EGNcAEQDGS GWWMNKcHAG HLNGVYYQGG DATA SEQUENCE TYSKASTPNG YDNGIIWATW KTRWYSMKKT TMKIIPFNRL T 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 103 H HA 0.000 nan 4.556 nan 0.000 0.296 103 H C 0.000 175.336 175.328 0.014 0.000 0.993 103 H CA 0.000 56.053 56.048 0.008 0.000 1.023 103 H CB 0.000 29.766 29.762 0.007 0.000 1.292 104 D N 1.482 121.847 120.400 -0.059 0.000 2.239 104 D HA -0.169 4.471 4.640 0.000 0.000 0.202 104 D C 2.076 178.365 176.300 -0.019 0.000 0.993 104 D CA 1.836 55.758 54.000 -0.131 0.000 0.874 104 D CB -0.135 40.613 40.800 -0.087 0.000 0.922 104 D HN 0.486 nan 8.370 nan 0.000 0.464 105 S N 0.354 116.073 115.700 0.032 0.000 2.356 105 S HA -0.109 4.361 4.470 0.000 0.000 0.223 105 S C 1.821 176.470 174.600 0.082 0.000 1.032 105 S CA 0.840 59.066 58.200 0.043 0.000 1.005 105 S CB -0.345 62.870 63.200 0.023 0.000 0.867 105 S HN -0.009 nan 8.310 nan 0.000 0.449 106 S N 1.187 116.953 115.700 0.111 0.000 2.942 106 S HA 0.353 4.823 4.470 0.000 0.000 0.244 106 S C 0.486 175.178 174.600 0.152 0.000 1.011 106 S CA -0.046 58.242 58.200 0.146 0.000 1.102 106 S CB -0.396 62.886 63.200 0.138 0.000 0.812 106 S HN 0.461 nan 8.310 nan 0.000 0.486 107 I N -0.628 120.008 120.570 0.111 0.000 4.983 107 I HA 0.176 4.346 4.170 0.000 0.000 0.346 107 I C 1.478 177.627 176.117 0.053 0.000 1.261 107 I CA 0.334 61.672 61.300 0.064 0.000 1.406 107 I CB -0.082 37.913 38.000 -0.008 0.000 1.529 107 I HN 0.173 nan 8.210 nan 0.000 0.524 108 R N -0.599 119.948 120.500 0.078 0.000 2.237 108 R HA 0.039 4.379 4.340 0.000 0.000 0.195 108 R C 1.914 178.293 176.300 0.131 0.000 0.956 108 R CA 0.538 56.684 56.100 0.076 0.000 1.029 108 R CB 0.198 30.537 30.300 0.064 0.000 0.972 108 R HN 0.182 nan 8.270 nan 0.000 0.493 109 Y N 1.209 121.522 120.300 0.021 0.000 2.314 109 Y HA 0.087 4.637 4.550 0.000 0.000 0.294 109 Y C 1.528 177.451 175.900 0.037 0.000 1.119 109 Y CA 0.817 58.934 58.100 0.028 0.000 1.179 109 Y CB 0.039 38.514 38.460 0.027 0.000 1.025 109 Y HN -0.119 nan 8.280 nan 0.000 0.541 110 L N 1.139 122.381 121.223 0.032 0.000 2.721 110 L HA -0.153 4.187 4.340 0.000 0.000 0.241 110 L C 1.747 178.592 176.870 -0.041 0.000 1.168 110 L CA 1.377 56.192 54.840 -0.041 0.000 0.866 110 L CB -0.413 41.662 42.059 0.027 0.000 0.996 110 L HN 0.513 nan 8.230 nan 0.000 0.451 111 Q N -1.876 117.908 119.800 -0.028 0.000 2.459 111 Q HA -0.035 4.305 4.340 0.000 0.000 0.260 111 Q C 1.793 177.818 176.000 0.042 0.000 0.828 111 Q CA -0.250 55.572 55.803 0.032 0.000 0.987 111 Q CB -0.369 28.386 28.738 0.029 0.000 1.216 111 Q HN 0.229 nan 8.270 nan 0.000 0.558 112 E N 2.050 122.237 120.200 -0.023 0.000 2.118 112 E HA -0.203 4.147 4.350 0.000 0.000 0.195 112 E C 1.877 178.427 176.600 -0.084 0.000 0.992 112 E CA 1.904 58.286 56.400 -0.030 0.000 0.804 112 E CB -0.022 29.678 29.700 0.002 0.000 0.741 112 E HN 0.630 nan 8.360 nan 0.000 0.458 113 I N -0.970 119.490 120.570 -0.184 0.000 2.286 113 I HA -0.144 4.026 4.170 0.000 0.000 0.245 113 I C 2.605 178.676 176.117 -0.078 0.000 1.104 113 I CA 1.214 62.410 61.300 -0.173 0.000 1.397 113 I CB -1.237 36.594 38.000 -0.281 0.000 1.072 113 I HN 0.003 nan 8.210 nan 0.000 0.417 114 Y N 2.646 122.878 120.300 -0.114 0.000 2.097 114 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 114 Y C 2.167 178.035 175.900 -0.053 0.000 1.152 114 Y CA 2.220 60.278 58.100 -0.071 0.000 1.136 114 Y CB -0.814 37.611 38.460 -0.058 0.000 0.975 114 Y HN 0.234 nan 8.280 nan 0.000 0.498 115 N N -0.561 118.044 118.700 -0.159 0.000 2.309 115 N HA -0.151 4.589 4.740 0.000 0.000 0.182 115 N C 2.027 177.419 175.510 -0.197 0.000 1.018 115 N CA 1.306 54.226 53.050 -0.216 0.000 0.876 115 N CB -0.417 38.065 38.487 -0.008 0.000 0.972 115 N HN 0.349 nan 8.380 nan 0.000 0.434 116 S N 0.071 115.685 115.700 -0.143 0.000 2.395 116 S HA 0.066 4.537 4.470 0.000 0.000 0.225 116 S C 1.591 176.112 174.600 -0.132 0.000 1.027 116 S CA 0.832 58.968 58.200 -0.108 0.000 0.965 116 S CB -0.240 62.915 63.200 -0.075 0.000 0.812 116 S HN 0.348 nan 8.310 nan 0.000 0.482 117 N N 1.060 119.658 118.700 -0.171 0.000 2.084 117 N HA -0.124 4.616 4.740 0.000 0.000 0.190 117 N C 1.620 177.016 175.510 -0.191 0.000 1.030 117 N CA 1.363 54.318 53.050 -0.159 0.000 0.849 117 N CB -0.302 38.090 38.487 -0.157 0.000 1.012 117 N HN 0.336 nan 8.380 nan 0.000 0.423 118 N N 0.871 119.383 118.700 -0.314 0.000 2.091 118 N HA -0.228 4.512 4.740 0.000 0.000 0.193 118 N C 1.691 177.106 175.510 -0.158 0.000 1.021 118 N CA 1.241 54.121 53.050 -0.282 0.000 0.862 118 N CB -0.117 38.134 38.487 -0.393 0.000 1.018 118 N HN 0.195 nan 8.380 nan 0.000 0.429 119 Q N 0.659 120.378 119.800 -0.135 0.000 2.187 119 Q HA 0.075 4.415 4.340 0.000 0.000 0.199 119 Q C 1.468 177.429 176.000 -0.066 0.000 0.957 119 Q CA 1.414 57.167 55.803 -0.085 0.000 0.857 119 Q CB 0.093 28.790 28.738 -0.068 0.000 0.929 119 Q HN 0.284 nan 8.270 nan 0.000 0.453 120 K N -0.237 120.121 120.400 -0.071 0.000 2.097 120 K HA -0.067 4.253 4.320 0.000 0.000 0.206 120 K C 2.000 178.571 176.600 -0.048 0.000 1.049 120 K CA 1.368 57.624 56.287 -0.052 0.000 0.933 120 K CB -0.131 32.339 32.500 -0.050 0.000 0.717 120 K HN 0.265 nan 8.250 nan 0.000 0.442 121 I N 0.654 121.187 120.570 -0.062 0.000 2.252 121 I HA -0.258 3.912 4.170 0.000 0.000 0.245 121 I C 2.205 178.296 176.117 -0.043 0.000 1.102 121 I CA 0.948 62.217 61.300 -0.052 0.000 1.385 121 I CB -0.256 37.706 38.000 -0.064 0.000 1.064 121 I HN -0.062 nan 8.210 nan 0.000 0.414 122 V N 1.441 121.325 119.914 -0.050 0.000 2.287 122 V HA -0.293 3.827 4.120 0.000 0.000 0.248 122 V C 2.182 178.258 176.094 -0.029 0.000 1.053 122 V CA 2.014 64.291 62.300 -0.038 0.000 1.027 122 V CB -0.820 30.979 31.823 -0.041 0.000 0.646 122 V HN 0.475 nan 8.190 nan 0.000 0.447 123 N N -0.008 118.674 118.700 -0.030 0.000 2.142 123 N HA -0.131 4.609 4.740 0.000 0.000 0.186 123 N C 1.747 177.244 175.510 -0.020 0.000 1.023 123 N CA 1.274 54.309 53.050 -0.023 0.000 0.852 123 N CB -0.484 37.989 38.487 -0.023 0.000 0.998 123 N HN 0.344 nan 8.380 nan 0.000 0.424 124 L N 2.211 123.421 121.223 -0.023 0.000 1.970 124 L HA -0.158 4.182 4.340 0.000 0.000 0.212 124 L C 1.937 178.798 176.870 -0.016 0.000 1.071 124 L CA 1.821 56.649 54.840 -0.019 0.000 0.751 124 L CB -0.745 41.302 42.059 -0.021 0.000 0.889 124 L HN 0.016 nan 8.230 nan 0.000 0.432 125 K N -0.445 119.945 120.400 -0.017 0.000 2.113 125 K HA -0.227 4.093 4.320 0.000 0.000 0.208 125 K C 1.917 178.509 176.600 -0.012 0.000 1.047 125 K CA 1.999 58.278 56.287 -0.014 0.000 0.928 125 K CB -0.269 32.222 32.500 -0.015 0.000 0.716 125 K HN 0.548 nan 8.250 nan 0.000 0.446 126 E N 0.716 120.908 120.200 -0.013 0.000 2.110 126 E HA -0.188 4.162 4.350 0.000 0.000 0.193 126 E C 2.038 178.632 176.600 -0.010 0.000 0.988 126 E CA 0.906 57.299 56.400 -0.011 0.000 0.804 126 E CB 0.028 29.721 29.700 -0.012 0.000 0.745 126 E HN 0.235 nan 8.360 nan 0.000 0.458 127 K N 0.968 121.362 120.400 -0.010 0.000 2.057 127 K HA -0.119 4.201 4.320 0.000 0.000 0.206 127 K C 2.120 178.716 176.600 -0.007 0.000 1.050 127 K CA 0.868 57.149 56.287 -0.009 0.000 0.935 127 K CB 0.089 32.583 32.500 -0.009 0.000 0.715 127 K HN -0.052 nan 8.250 nan 0.000 0.439 128 V N 1.436 121.346 119.914 -0.008 0.000 2.332 128 V HA -0.282 3.838 4.120 0.000 0.000 0.248 128 V C 2.413 178.503 176.094 -0.006 0.000 1.055 128 V CA 2.061 64.357 62.300 -0.007 0.000 1.038 128 V CB -0.751 31.067 31.823 -0.007 0.000 0.651 128 V HN 0.477 nan 8.190 nan 0.000 0.450 129 A N -0.775 122.041 122.820 -0.006 0.000 1.933 129 A HA -0.271 4.049 4.320 0.000 0.000 0.218 129 A C 2.178 179.759 177.584 -0.005 0.000 1.175 129 A CA 1.837 53.870 52.037 -0.005 0.000 0.628 129 A CB -0.411 18.585 19.000 -0.006 0.000 0.814 129 A HN 0.651 nan 8.150 nan 0.000 0.444 130 Q N -1.067 118.729 119.800 -0.005 0.000 2.119 130 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 130 Q C 2.067 178.064 176.000 -0.004 0.000 0.972 130 Q CA 1.303 57.103 55.803 -0.005 0.000 0.847 130 Q CB -0.341 28.394 28.738 -0.005 0.000 0.903 130 Q HN 0.591 nan 8.270 nan 0.000 0.433 131 L N 0.912 122.133 121.223 -0.004 0.000 2.017 131 L HA -0.138 4.202 4.340 0.000 0.000 0.208 131 L C 2.205 179.073 176.870 -0.003 0.000 1.073 131 L CA 2.074 56.912 54.840 -0.004 0.000 0.745 131 L CB -0.799 41.258 42.059 -0.004 0.000 0.894 131 L HN 0.137 nan 8.230 nan 0.000 0.432 132 A N -0.243 122.575 122.820 -0.004 0.000 1.908 132 A HA -0.172 4.148 4.320 0.000 0.000 0.218 132 A C 2.404 179.987 177.584 -0.003 0.000 1.181 132 A CA 1.880 53.915 52.037 -0.003 0.000 0.627 132 A CB -1.283 17.715 19.000 -0.003 0.000 0.818 132 A HN 0.610 nan 8.150 nan 0.000 0.445 133 A N -1.820 120.999 122.820 -0.003 0.000 2.178 133 A HA -0.086 4.234 4.320 0.000 0.000 0.218 133 A C 1.896 179.478 177.584 -0.003 0.000 1.157 133 A CA 1.380 53.416 52.037 -0.003 0.000 0.689 133 A CB -0.221 18.777 19.000 -0.003 0.000 0.787 133 A HN 0.481 nan 8.150 nan 0.000 0.465 134 Q N -1.822 117.977 119.800 -0.003 0.000 2.282 134 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 134 Q C 0.306 176.304 176.000 -0.003 0.000 0.878 134 Q CA 0.355 56.156 55.803 -0.003 0.000 0.944 134 Q CB 0.238 28.974 28.738 -0.003 0.000 1.100 134 Q HN 0.625 nan 8.270 nan 0.000 0.509 135 C N 1.308 120.607 119.300 -0.003 0.000 2.660 135 C HA 0.311 4.771 4.460 0.000 0.000 0.265 135 C C 1.450 176.438 174.990 -0.002 0.000 1.573 135 C CA -0.487 58.529 59.018 -0.002 0.000 1.751 135 C CB -0.058 27.681 27.740 -0.002 0.000 3.033 135 C HN 0.293 nan 8.230 nan 0.000 0.511 136 Q N 0.390 120.189 119.800 -0.002 0.000 2.396 136 Q HA 0.160 4.500 4.340 0.000 0.000 0.220 136 Q C 0.691 176.690 176.000 -0.002 0.000 0.900 136 Q CA 0.667 56.469 55.803 -0.002 0.000 0.925 136 Q CB 0.329 29.065 28.738 -0.002 0.000 1.065 136 Q HN 0.609 nan 8.270 nan 0.000 0.535 137 E N 2.124 122.323 120.200 -0.003 0.000 2.374 137 E HA 0.281 4.631 4.350 0.000 0.000 0.260 137 E C -1.905 174.693 176.600 -0.003 0.000 1.101 137 E CA -1.576 54.822 56.400 -0.003 0.000 0.907 137 E CB -0.058 29.640 29.700 -0.004 0.000 1.014 137 E HN 0.062 nan 8.360 nan 0.000 0.427 138 P HA 0.246 nan 4.420 nan 0.000 0.281 138 P C -0.590 176.707 177.300 -0.004 0.000 1.264 138 P CA -0.592 62.506 63.100 -0.003 0.000 0.824 138 P CB 0.602 32.300 31.700 -0.003 0.000 1.092 139 C N 1.048 120.345 119.300 -0.004 0.000 2.634 139 C HA 0.079 4.539 4.460 0.000 0.000 0.417 139 C C 1.047 176.033 174.990 -0.008 0.000 1.334 139 C CA -0.165 58.850 59.018 -0.006 0.000 1.829 139 C CB -1.091 26.646 27.740 -0.005 0.000 2.665 139 C HN 0.504 nan 8.230 nan 0.000 0.614 140 K N 2.185 122.580 120.400 -0.009 0.000 2.322 140 K HA 0.097 4.417 4.320 0.000 0.000 0.283 140 K C -0.143 176.449 176.600 -0.015 0.000 1.042 140 K CA -0.168 56.112 56.287 -0.012 0.000 0.958 140 K CB 0.391 32.884 32.500 -0.012 0.000 0.984 140 K HN 0.684 nan 8.250 nan 0.000 0.473 141 D N 2.513 122.902 120.400 -0.018 0.000 2.264 141 D HA 0.004 4.644 4.640 0.000 0.000 0.250 141 D C 0.938 177.221 176.300 -0.029 0.000 1.113 141 D CA -0.120 53.867 54.000 -0.022 0.000 0.871 141 D CB 1.678 42.463 40.800 -0.024 0.000 1.167 141 D HN 0.700 nan 8.370 nan 0.000 0.447 142 T N -0.036 114.502 114.554 -0.027 0.000 2.951 142 T HA -0.048 4.302 4.350 0.000 0.000 0.268 142 T C 1.240 175.914 174.700 -0.043 0.000 1.073 142 T CA 0.339 62.422 62.100 -0.029 0.000 1.134 142 T CB -0.203 68.652 68.868 -0.021 0.000 0.884 142 T HN 0.222 nan 8.240 nan 0.000 0.479 143 V N 1.100 120.985 119.914 -0.048 0.000 2.498 143 V HA 0.573 4.693 4.120 0.000 0.000 0.279 143 V C -0.940 175.092 176.094 -0.103 0.000 1.048 143 V CA -0.789 61.468 62.300 -0.071 0.000 0.967 143 V CB 1.181 32.971 31.823 -0.055 0.000 0.988 143 V HN 0.324 nan 8.190 nan 0.000 0.473 144 Q N 5.042 124.742 119.800 -0.167 0.000 2.451 144 Q HA 0.615 4.955 4.340 0.000 0.000 0.281 144 Q C -1.068 174.710 176.000 -0.370 0.000 1.099 144 Q CA -0.582 55.088 55.803 -0.221 0.000 0.806 144 Q CB 3.041 31.648 28.738 -0.217 0.000 1.419 144 Q HN 0.883 nan 8.270 nan 0.000 0.427 145 I N 1.576 121.937 120.570 -0.348 0.000 2.378 145 I HA 0.257 4.427 4.170 0.000 0.000 0.291 145 I C -0.092 175.751 176.117 -0.455 0.000 0.992 145 I CA -0.662 60.370 61.300 -0.446 0.000 1.154 145 I CB 1.020 38.837 38.000 -0.305 0.000 1.315 145 I HN 0.478 nan 8.210 nan 0.000 0.448 146 H N 3.634 122.450 119.070 -0.423 0.000 2.852 146 H HA 0.002 4.558 4.556 0.000 0.000 0.362 146 H C 0.064 175.319 175.328 -0.122 0.000 1.122 146 H CA 0.233 56.067 56.048 -0.356 0.000 1.419 146 H CB 0.860 30.177 29.762 -0.742 0.000 1.401 146 H HN 0.572 nan 8.280 nan 0.000 0.609 147 D N 0.833 121.298 120.400 0.109 0.000 2.249 147 D HA 0.036 4.676 4.640 0.000 0.000 0.205 147 D C 0.094 176.489 176.300 0.158 0.000 0.962 147 D CA 0.381 54.452 54.000 0.118 0.000 0.860 147 D CB 0.216 41.064 40.800 0.079 0.000 0.955 147 D HN 0.375 nan 8.370 nan 0.000 0.505 148 I N 0.836 121.529 120.570 0.206 0.000 2.618 148 I HA 0.052 4.222 4.170 0.000 0.000 0.284 148 I C 0.606 176.863 176.117 0.235 0.000 1.146 148 I CA 0.456 61.872 61.300 0.193 0.000 1.425 148 I CB 0.799 38.912 38.000 0.189 0.000 1.383 148 I HN -0.092 nan 8.210 nan 0.000 0.562 149 T N 3.681 118.310 114.554 0.125 0.000 2.883 149 T HA 0.838 5.188 4.350 0.000 0.000 0.296 149 T C -0.431 174.281 174.700 0.020 0.000 1.117 149 T CA -0.198 61.962 62.100 0.100 0.000 1.006 149 T CB 1.826 70.761 68.868 0.113 0.000 1.191 149 T HN 0.892 nan 8.240 nan 0.000 0.508 150 G N 1.238 110.031 108.800 -0.012 0.000 2.561 150 G HA2 0.349 4.309 3.960 0.000 0.000 0.310 150 G HA3 0.349 4.309 3.960 0.000 0.000 0.310 150 G C -0.111 174.765 174.900 -0.041 0.000 1.292 150 G CA -0.557 44.523 45.100 -0.033 0.000 0.811 150 G HN 0.680 nan 8.290 nan 0.000 0.482 151 K N -0.368 120.015 120.400 -0.028 0.000 2.155 151 K HA 0.141 4.461 4.320 0.000 0.000 0.203 151 K C 0.179 176.780 176.600 0.003 0.000 1.052 151 K CA 1.780 58.064 56.287 -0.006 0.000 0.948 151 K CB -0.051 32.461 32.500 0.020 0.000 0.728 151 K HN 0.655 nan 8.250 nan 0.000 0.448 152 D N -3.211 117.185 120.400 -0.007 0.000 2.713 152 D HA 0.068 4.708 4.640 0.000 0.000 0.306 152 D C 0.216 176.483 176.300 -0.056 0.000 1.299 152 D CA -0.778 53.229 54.000 0.011 0.000 0.823 152 D CB 0.194 41.080 40.800 0.143 0.000 1.353 152 D HN -0.191 nan 8.370 nan 0.000 0.447 153 c N -0.752 117.813 118.600 -0.059 0.000 2.419 153 c HA -0.065 4.505 4.570 0.000 0.000 0.281 153 c C 2.291 176.281 174.090 -0.166 0.000 1.336 153 c CA 1.179 57.413 56.329 -0.158 0.000 1.770 153 c CB -1.084 41.360 42.510 -0.111 0.000 1.929 153 c HN 0.640 nan 8.230 nan 0.000 0.509 154 Q N 1.618 121.350 119.800 -0.114 0.000 2.083 154 Q HA -0.132 4.209 4.340 0.000 0.000 0.198 154 Q C 1.653 177.572 176.000 -0.136 0.000 0.969 154 Q CA 1.948 57.661 55.803 -0.149 0.000 0.838 154 Q CB -0.537 28.103 28.738 -0.162 0.000 0.900 154 Q HN 0.626 nan 8.270 nan 0.000 0.436 155 D N -0.655 119.680 120.400 -0.107 0.000 2.144 155 D HA -0.110 4.530 4.640 0.000 0.000 0.199 155 D C 1.640 177.873 176.300 -0.112 0.000 0.984 155 D CA 1.104 55.048 54.000 -0.092 0.000 0.834 155 D CB -0.066 40.697 40.800 -0.062 0.000 0.955 155 D HN 0.406 nan 8.370 nan 0.000 0.465 156 I N 0.064 120.539 120.570 -0.159 0.000 2.353 156 I HA -0.167 4.003 4.170 0.000 0.000 0.248 156 I C 2.392 178.385 176.117 -0.206 0.000 1.119 156 I CA 0.826 62.000 61.300 -0.210 0.000 1.417 156 I CB -0.223 37.544 38.000 -0.389 0.000 1.078 156 I HN 0.026 nan 8.210 nan 0.000 0.421 157 A N 1.192 123.888 122.820 -0.207 0.000 1.877 157 A HA -0.214 4.106 4.320 0.000 0.000 0.216 157 A C 2.007 179.520 177.584 -0.119 0.000 1.186 157 A CA 1.862 53.800 52.037 -0.166 0.000 0.620 157 A CB -0.697 18.209 19.000 -0.157 0.000 0.822 157 A HN 0.391 nan 8.150 nan 0.000 0.443 158 N N 0.325 118.958 118.700 -0.113 0.000 2.205 158 N HA -0.141 4.599 4.740 0.000 0.000 0.186 158 N C 1.318 176.785 175.510 -0.071 0.000 1.015 158 N CA 1.413 54.410 53.050 -0.088 0.000 0.862 158 N CB -0.345 38.090 38.487 -0.086 0.000 0.986 158 N HN 0.575 nan 8.380 nan 0.000 0.429 159 K N -0.495 119.862 120.400 -0.072 0.000 2.555 159 K HA 0.083 4.403 4.320 0.000 0.000 0.193 159 K C 0.953 177.527 176.600 -0.044 0.000 1.032 159 K CA 0.592 56.848 56.287 -0.051 0.000 1.004 159 K CB 0.282 32.756 32.500 -0.044 0.000 0.804 159 K HN 0.329 nan 8.250 nan 0.000 0.496 160 G N 0.568 109.335 108.800 -0.055 0.000 2.336 160 G HA2 -0.209 3.751 3.960 0.000 0.000 0.194 160 G HA3 -0.209 3.751 3.960 0.000 0.000 0.194 160 G C 0.222 175.092 174.900 -0.049 0.000 0.999 160 G CA -0.250 44.824 45.100 -0.045 0.000 0.669 160 G HN 0.402 nan 8.290 nan 0.000 0.482 161 A N 0.083 122.865 122.820 -0.063 0.000 2.565 161 A HA 0.556 4.876 4.320 0.000 0.000 0.237 161 A C 0.853 178.390 177.584 -0.078 0.000 1.053 161 A CA 1.746 53.744 52.037 -0.065 0.000 0.755 161 A CB 0.331 19.253 19.000 -0.132 0.000 0.980 161 A HN 0.542 nan 8.150 nan 0.000 0.506 162 K N -0.096 120.263 120.400 -0.067 0.000 2.619 162 K HA 0.220 4.540 4.320 0.000 0.000 0.201 162 K C -0.202 176.366 176.600 -0.053 0.000 1.090 162 K CA 0.196 56.449 56.287 -0.056 0.000 1.063 162 K CB 0.353 32.827 32.500 -0.042 0.000 0.810 162 K HN 0.791 nan 8.250 nan 0.000 0.506 163 Q N 0.132 119.893 119.800 -0.067 0.000 2.271 163 Q HA 0.414 4.754 4.340 0.000 0.000 0.268 163 Q C -1.136 174.860 176.000 -0.008 0.000 1.021 163 Q CA -0.464 55.306 55.803 -0.056 0.000 0.802 163 Q CB 1.686 30.358 28.738 -0.109 0.000 1.282 163 Q HN 0.065 nan 8.270 nan 0.000 0.431 164 S N 1.246 116.946 115.700 0.001 0.000 2.568 164 S HA 0.692 5.162 4.470 0.000 0.000 0.282 164 S C 0.170 174.762 174.600 -0.013 0.000 1.338 164 S CA 0.661 58.830 58.200 -0.052 0.000 1.045 164 S CB 0.979 64.159 63.200 -0.034 0.000 0.873 164 S HN 0.861 nan 8.310 nan 0.000 0.516 165 G N 1.106 109.811 108.800 -0.158 0.000 2.367 165 G HA2 0.240 4.200 3.960 0.000 0.000 0.272 165 G HA3 0.240 4.200 3.960 0.000 0.000 0.272 165 G C -1.936 172.923 174.900 -0.067 0.000 1.271 165 G CA -1.074 44.007 45.100 -0.032 0.000 0.893 165 G HN 0.610 nan 8.290 nan 0.000 0.485 166 L N 0.637 121.770 121.223 -0.150 0.000 2.289 166 L HA 0.722 5.062 4.340 0.000 0.000 0.285 166 L C -0.873 175.763 176.870 -0.389 0.000 1.049 166 L CA -0.618 54.106 54.840 -0.194 0.000 0.804 166 L CB 0.995 42.909 42.059 -0.242 0.000 1.195 166 L HN 0.538 nan 8.230 nan 0.000 0.428 167 Y N 1.411 121.580 120.300 -0.219 0.000 2.615 167 Y HA 0.512 5.063 4.550 0.000 0.000 0.341 167 Y C -0.557 175.133 175.900 -0.350 0.000 1.089 167 Y CA -0.898 57.076 58.100 -0.210 0.000 1.049 167 Y CB 1.658 40.070 38.460 -0.080 0.000 1.296 167 Y HN 0.203 nan 8.280 nan 0.000 0.470 168 F N 2.974 122.970 119.950 0.077 0.000 2.404 168 F HA 0.625 5.152 4.527 0.000 0.000 0.339 168 F C 0.219 175.935 175.800 -0.140 0.000 1.105 168 F CA -1.025 56.935 58.000 -0.067 0.000 1.087 168 F CB 1.052 40.020 39.000 -0.055 0.000 1.143 168 F HN 0.277 nan 8.300 nan 0.000 0.491 169 I N 0.201 120.667 120.570 -0.173 0.000 2.892 169 I HA 0.648 4.818 4.170 0.000 0.000 0.306 169 I C -1.207 174.689 176.117 -0.368 0.000 1.078 169 I CA -1.015 60.126 61.300 -0.265 0.000 1.032 169 I CB 2.478 40.289 38.000 -0.315 0.000 1.229 169 I HN 0.536 nan 8.210 nan 0.000 0.435 170 K N 4.871 125.162 120.400 -0.182 0.000 2.723 170 K HA 0.514 4.835 4.320 0.000 0.000 0.229 170 K C -2.805 173.784 176.600 -0.017 0.000 1.022 170 K CA -1.450 54.782 56.287 -0.092 0.000 1.045 170 K CB 1.512 33.987 32.500 -0.041 0.000 1.227 170 K HN 0.398 nan 8.250 nan 0.000 0.516 171 P HA -0.080 nan 4.420 nan 0.000 0.268 171 P C 1.140 178.470 177.300 0.049 0.000 1.208 171 P CA -0.530 62.605 63.100 0.058 0.000 0.777 171 P CB 0.577 32.335 31.700 0.098 0.000 0.875 172 L N 2.015 123.262 121.223 0.040 0.000 2.011 172 L HA -0.233 4.108 4.340 0.000 0.000 0.225 172 L C 1.368 178.258 176.870 0.033 0.000 1.084 172 L CA 2.300 57.159 54.840 0.031 0.000 0.791 172 L CB -1.554 40.522 42.059 0.030 0.000 0.898 172 L HN 0.521 nan 8.230 nan 0.000 0.440 173 K N -0.374 120.046 120.400 0.033 0.000 2.708 173 K HA 0.346 4.667 4.320 0.000 0.000 0.219 173 K C 0.294 176.924 176.600 0.050 0.000 1.068 173 K CA -0.172 56.136 56.287 0.035 0.000 1.212 173 K CB 0.190 32.705 32.500 0.026 0.000 0.978 173 K HN 0.192 nan 8.250 nan 0.000 0.475 174 A N 0.876 123.736 122.820 0.067 0.000 2.303 174 A HA 0.275 4.595 4.320 0.000 0.000 0.317 174 A C 0.568 178.200 177.584 0.080 0.000 1.149 174 A CA -0.742 51.353 52.037 0.097 0.000 0.822 174 A CB 0.586 19.687 19.000 0.168 0.000 1.131 174 A HN 0.121 nan 8.150 nan 0.000 0.493 175 N N 0.164 118.912 118.700 0.081 0.000 2.092 175 N HA -0.047 4.694 4.740 0.000 0.000 0.189 175 N C 0.491 176.036 175.510 0.059 0.000 1.040 175 N CA 1.200 54.286 53.050 0.060 0.000 0.845 175 N CB -0.020 38.498 38.487 0.053 0.000 1.017 175 N HN 0.777 nan 8.380 nan 0.000 0.426 176 Q N -0.204 119.649 119.800 0.088 0.000 2.495 176 Q HA 0.241 4.581 4.340 0.000 0.000 0.283 176 Q C -0.373 175.711 176.000 0.140 0.000 1.097 176 Q CA -0.851 54.999 55.803 0.079 0.000 0.836 176 Q CB 1.991 30.771 28.738 0.069 0.000 1.426 176 Q HN 0.159 nan 8.270 nan 0.000 0.459 177 Q N 0.639 120.483 119.800 0.074 0.000 2.199 177 Q HA 0.525 4.865 4.340 0.000 0.000 0.232 177 Q C -0.989 175.150 176.000 0.233 0.000 0.969 177 Q CA -0.347 55.487 55.803 0.052 0.000 0.925 177 Q CB 0.977 29.680 28.738 -0.059 0.000 1.198 177 Q HN 0.552 nan 8.270 nan 0.000 0.494 178 F N -1.956 118.117 119.950 0.205 0.000 2.662 178 F HA 0.607 5.134 4.527 0.000 0.000 0.312 178 F C -1.624 174.335 175.800 0.266 0.000 1.113 178 F CA -1.599 56.537 58.000 0.226 0.000 0.951 178 F CB 0.777 39.829 39.000 0.085 0.000 1.344 178 F HN 0.432 nan 8.300 nan 0.000 0.462 179 L N 2.887 124.279 121.223 0.281 0.000 2.350 179 L HA 0.816 5.156 4.340 0.000 0.000 0.275 179 L C -0.432 176.445 176.870 0.011 0.000 1.099 179 L CA -0.432 54.352 54.840 -0.093 0.000 0.808 179 L CB 1.462 43.376 42.059 -0.242 0.000 1.149 179 L HN 0.813 nan 8.230 nan 0.000 0.442 180 V N 1.704 121.578 119.914 -0.066 0.000 3.181 180 V HA 0.509 4.629 4.120 0.000 0.000 0.308 180 V C -1.507 174.610 176.094 0.038 0.000 1.214 180 V CA -1.033 61.279 62.300 0.020 0.000 1.053 180 V CB 1.459 33.335 31.823 0.089 0.000 1.069 180 V HN 0.698 nan 8.190 nan 0.000 0.441 181 Y N 0.903 121.181 120.300 -0.036 0.000 2.331 181 Y HA 0.739 5.289 4.550 0.000 0.000 0.338 181 Y C -0.231 175.743 175.900 0.123 0.000 0.976 181 Y CA -0.577 57.542 58.100 0.032 0.000 1.137 181 Y CB 1.076 39.536 38.460 0.001 0.000 1.172 181 Y HN 0.946 nan 8.280 nan 0.000 0.478 182 c N 5.963 124.351 118.600 -0.353 0.000 2.341 182 c HA 0.364 4.934 4.570 0.000 0.000 0.338 182 c C -0.139 173.696 174.090 -0.424 0.000 1.257 182 c CA -0.714 55.464 56.329 -0.252 0.000 1.883 182 c CB 0.529 42.873 42.510 -0.275 0.000 2.334 182 c HN 0.869 nan 8.230 nan 0.000 0.524 183 E N 2.955 123.105 120.200 -0.083 0.000 2.113 183 E HA 0.589 4.939 4.350 0.000 0.000 0.273 183 E C -1.248 175.401 176.600 0.081 0.000 0.924 183 E CA -0.228 56.196 56.400 0.040 0.000 0.764 183 E CB 0.586 30.411 29.700 0.208 0.000 1.104 183 E HN 0.638 nan 8.360 nan 0.000 0.406 184 I N 4.960 125.541 120.570 0.019 0.000 2.410 184 I HA 0.216 4.386 4.170 0.000 0.000 0.286 184 I C -0.361 175.774 176.117 0.030 0.000 1.009 184 I CA -0.993 60.309 61.300 0.004 0.000 1.111 184 I CB 1.367 39.326 38.000 -0.069 0.000 1.262 184 I HN 0.582 nan 8.210 nan 0.000 0.443 185 D N 4.301 124.733 120.400 0.054 0.000 2.478 185 D HA 0.229 4.869 4.640 0.000 0.000 0.263 185 D C 1.262 177.569 176.300 0.012 0.000 1.153 185 D CA -0.688 53.339 54.000 0.045 0.000 1.038 185 D CB 0.859 41.707 40.800 0.079 0.000 1.120 185 D HN 0.505 nan 8.370 nan 0.000 0.564 186 G N -1.518 107.288 108.800 0.009 0.000 2.776 186 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 186 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 186 G C 0.546 175.439 174.900 -0.011 0.000 1.145 186 G CA 0.011 45.109 45.100 -0.004 0.000 0.791 186 G HN 0.341 nan 8.290 nan 0.000 0.530 187 S N -0.514 115.179 115.700 -0.010 0.000 2.593 187 S HA 0.403 4.873 4.470 0.000 0.000 0.236 187 S C 1.536 176.109 174.600 -0.044 0.000 0.991 187 S CA 0.273 58.458 58.200 -0.024 0.000 0.963 187 S CB 0.594 63.783 63.200 -0.018 0.000 0.865 187 S HN 1.001 nan 8.310 nan 0.000 0.488 188 G N 2.614 111.385 108.800 -0.048 0.000 2.143 188 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 188 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 188 G C -0.351 174.488 174.900 -0.102 0.000 0.991 188 G CA -0.446 44.610 45.100 -0.073 0.000 0.689 188 G HN 0.459 nan 8.290 nan 0.000 0.522 189 N N 0.692 119.339 118.700 -0.088 0.000 2.455 189 N HA 0.534 5.274 4.740 0.000 0.000 0.280 189 N C 0.346 175.776 175.510 -0.134 0.000 1.055 189 N CA 0.657 53.612 53.050 -0.158 0.000 0.961 189 N CB 1.616 40.021 38.487 -0.135 0.000 1.121 189 N HN 0.478 nan 8.380 nan 0.000 0.476 190 G N 1.698 110.363 108.800 -0.224 0.000 2.588 190 G HA2 0.406 4.366 3.960 0.000 0.000 0.312 190 G HA3 0.406 4.366 3.960 0.000 0.000 0.312 190 G C -1.115 173.704 174.900 -0.135 0.000 1.257 190 G CA -0.546 44.466 45.100 -0.147 0.000 0.994 190 G HN 0.430 nan 8.290 nan 0.000 0.498 191 W N 1.590 122.869 121.300 -0.036 0.000 2.417 191 W HA 0.468 5.128 4.660 0.000 0.000 0.317 191 W C 0.355 176.895 176.519 0.034 0.000 1.121 191 W CA -0.457 56.896 57.345 0.014 0.000 1.208 191 W CB 1.772 31.240 29.460 0.012 0.000 1.253 191 W HN 0.274 nan 8.180 nan 0.000 0.533 192 T N 3.146 117.891 114.554 0.318 0.000 2.738 192 T HA 0.318 4.668 4.350 0.000 0.000 0.298 192 T C -0.199 174.685 174.700 0.307 0.000 0.962 192 T CA -0.585 61.671 62.100 0.260 0.000 0.972 192 T CB 0.320 69.322 68.868 0.223 0.000 0.928 192 T HN 0.078 nan 8.240 nan 0.000 0.474 193 V N 5.643 125.752 119.914 0.325 0.000 2.461 193 V HA 0.246 4.366 4.120 0.000 0.000 0.275 193 V C 0.595 176.906 176.094 0.362 0.000 1.047 193 V CA -0.292 62.164 62.300 0.260 0.000 0.955 193 V CB 0.089 32.128 31.823 0.360 0.000 0.988 193 V HN 0.960 nan 8.190 nan 0.000 0.471 194 F N 1.629 121.649 119.950 0.117 0.000 2.706 194 F HA 0.523 5.050 4.527 0.000 0.000 0.313 194 F C 0.307 175.949 175.800 -0.264 0.000 1.096 194 F CA -0.254 57.755 58.000 0.015 0.000 1.219 194 F CB 0.298 39.200 39.000 -0.163 0.000 1.051 194 F HN 0.438 nan 8.300 nan 0.000 0.568 195 Q N 1.905 121.422 119.800 -0.471 0.000 2.320 195 Q HA 0.444 4.784 4.340 0.000 0.000 0.272 195 Q C -2.047 173.589 176.000 -0.607 0.000 1.023 195 Q CA -0.415 55.130 55.803 -0.431 0.000 0.855 195 Q CB 2.708 31.502 28.738 0.094 0.000 1.367 195 Q HN 0.291 nan 8.270 nan 0.000 0.406 196 K N 2.342 122.360 120.400 -0.637 0.000 2.553 196 K HA 0.529 4.849 4.320 0.000 0.000 0.250 196 K C -1.647 174.840 176.600 -0.189 0.000 0.953 196 K CA -0.403 55.623 56.287 -0.434 0.000 0.800 196 K CB 1.140 33.328 32.500 -0.519 0.000 1.243 196 K HN 0.431 nan 8.250 nan 0.000 0.435 197 R N 4.017 124.425 120.500 -0.153 0.000 2.621 197 R HA 0.525 4.865 4.340 0.000 0.000 0.292 197 R C -0.220 176.040 176.300 -0.067 0.000 0.969 197 R CA -0.758 55.281 56.100 -0.102 0.000 0.887 197 R CB 1.126 31.356 30.300 -0.117 0.000 1.180 197 R HN 0.661 nan 8.270 nan 0.000 0.450 198 L N -1.379 119.799 121.223 -0.076 0.000 4.117 198 L HA 0.387 4.727 4.340 0.000 0.000 0.403 198 L C 0.183 176.963 176.870 -0.150 0.000 1.051 198 L CA 0.257 55.048 54.840 -0.081 0.000 1.521 198 L CB 0.103 42.102 42.059 -0.100 0.000 1.894 198 L HN 0.516 nan 8.230 nan 0.000 0.632 199 D N -0.806 119.347 120.400 -0.412 0.000 2.530 199 D HA 0.301 4.941 4.640 0.000 0.000 0.290 199 D C 1.310 177.072 176.300 -0.897 0.000 1.398 199 D CA 0.324 54.021 54.000 -0.505 0.000 0.848 199 D CB -0.121 40.562 40.800 -0.195 0.000 1.279 199 D HN 0.444 nan 8.370 nan 0.000 0.483 200 G N 1.023 108.998 108.800 -1.376 0.000 2.225 200 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 200 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 200 G C 1.087 175.823 174.900 -0.273 0.000 1.024 200 G CA 1.044 45.631 45.100 -0.856 0.000 0.784 200 G HN 0.878 nan 8.290 nan 0.000 0.507 201 S N -2.285 113.306 115.700 -0.180 0.000 2.496 201 S HA 0.436 4.906 4.470 0.000 0.000 0.224 201 S C 0.812 175.434 174.600 0.037 0.000 0.996 201 S CA 0.776 58.944 58.200 -0.054 0.000 0.927 201 S CB 0.722 63.894 63.200 -0.047 0.000 0.774 201 S HN 0.797 nan 8.310 nan 0.000 0.524 202 V N 2.312 122.301 119.914 0.125 0.000 2.555 202 V HA 0.442 4.562 4.120 0.000 0.000 0.302 202 V C -0.780 175.476 176.094 0.269 0.000 1.038 202 V CA -0.973 61.449 62.300 0.204 0.000 0.887 202 V CB 1.722 33.722 31.823 0.296 0.000 0.991 202 V HN 0.289 nan 8.190 nan 0.000 0.434 203 D N 2.272 122.737 120.400 0.110 0.000 2.277 203 D HA 0.279 4.919 4.640 0.000 0.000 0.249 203 D C 0.032 176.321 176.300 -0.019 0.000 1.134 203 D CA 0.021 54.075 54.000 0.089 0.000 0.863 203 D CB 0.907 41.698 40.800 -0.015 0.000 1.143 203 D HN 0.334 nan 8.370 nan 0.000 0.458 204 F N 1.972 121.918 119.950 -0.006 0.000 2.693 204 F HA 0.192 4.719 4.527 0.000 0.000 0.303 204 F C 1.395 177.218 175.800 0.039 0.000 1.097 204 F CA -0.190 57.832 58.000 0.037 0.000 1.330 204 F CB 0.057 39.192 39.000 0.224 0.000 1.067 204 F HN 0.274 nan 8.300 nan 0.000 0.565 205 K N 2.196 122.659 120.400 0.105 0.000 2.111 205 K HA 0.110 4.430 4.320 0.000 0.000 0.249 205 K C -0.285 176.361 176.600 0.076 0.000 1.157 205 K CA 0.042 56.419 56.287 0.150 0.000 1.048 205 K CB -0.178 32.378 32.500 0.093 0.000 1.498 205 K HN -0.134 nan 8.250 nan 0.000 0.344 206 K N 1.707 122.166 120.400 0.098 0.000 2.350 206 K HA 0.220 4.540 4.320 0.000 0.000 0.241 206 K C -0.129 176.624 176.600 0.254 0.000 0.994 206 K CA -0.930 55.323 56.287 -0.057 0.000 0.839 206 K CB 1.327 33.341 32.500 -0.810 0.000 1.244 206 K HN 0.601 nan 8.250 nan 0.000 0.443 207 N N -0.913 117.882 118.700 0.158 0.000 2.418 207 N HA 0.044 4.784 4.740 0.000 0.000 0.283 207 N C 0.977 176.600 175.510 0.189 0.000 1.267 207 N CA -0.515 52.572 53.050 0.063 0.000 0.975 207 N CB 0.230 38.707 38.487 -0.017 0.000 1.167 207 N HN 0.689 nan 8.380 nan 0.000 0.581 208 W N 0.130 121.394 121.300 -0.060 0.000 2.338 208 W HA -0.101 4.559 4.660 0.000 0.000 0.304 208 W C 1.232 177.821 176.519 0.116 0.000 1.212 208 W CA 1.074 58.454 57.345 0.059 0.000 1.264 208 W CB -0.127 29.318 29.460 -0.026 0.000 1.142 208 W HN 0.485 nan 8.180 nan 0.000 0.512 209 I N 0.609 121.278 120.570 0.165 0.000 2.286 209 I HA -0.327 3.843 4.170 0.000 0.000 0.245 209 I C 2.542 178.670 176.117 0.019 0.000 1.104 209 I CA 1.326 62.672 61.300 0.075 0.000 1.397 209 I CB -0.580 37.488 38.000 0.113 0.000 1.072 209 I HN 0.003 nan 8.210 nan 0.000 0.417 210 Q N -0.330 119.495 119.800 0.041 0.000 2.119 210 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 210 Q C 1.974 178.043 176.000 0.115 0.000 0.972 210 Q CA 1.578 57.406 55.803 0.041 0.000 0.847 210 Q CB -0.115 28.576 28.738 -0.079 0.000 0.903 210 Q HN 0.488 nan 8.270 nan 0.000 0.433 211 Y N 0.752 121.089 120.300 0.063 0.000 2.457 211 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 211 Y C 2.247 178.043 175.900 -0.174 0.000 1.125 211 Y CA 0.951 59.050 58.100 -0.001 0.000 1.254 211 Y CB 0.204 38.576 38.460 -0.147 0.000 1.012 211 Y HN -0.016 nan 8.280 nan 0.000 0.555 212 K N -0.002 120.281 120.400 -0.195 0.000 2.098 212 K HA -0.099 4.221 4.320 0.000 0.000 0.203 212 K C 1.465 177.938 176.600 -0.211 0.000 1.051 212 K CA 1.327 57.401 56.287 -0.355 0.000 0.957 212 K CB 0.165 32.488 32.500 -0.295 0.000 0.738 212 K HN 0.075 nan 8.250 nan 0.000 0.447 213 E N 0.166 120.309 120.200 -0.095 0.000 2.318 213 E HA 0.106 4.456 4.350 0.000 0.000 0.193 213 E C 0.567 177.122 176.600 -0.075 0.000 0.998 213 E CA 0.803 57.154 56.400 -0.082 0.000 0.859 213 E CB 0.651 30.332 29.700 -0.032 0.000 0.812 213 E HN 0.508 nan 8.360 nan 0.000 0.492 214 G N 1.221 110.025 108.800 0.007 0.000 2.650 214 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 214 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 214 G C -0.632 174.295 174.900 0.045 0.000 1.205 214 G CA -0.462 44.627 45.100 -0.018 0.000 0.781 214 G HN 0.142 nan 8.290 nan 0.000 0.648 215 F N -0.890 119.045 119.950 -0.025 0.000 2.711 215 F HA 0.949 5.476 4.527 0.000 0.000 0.313 215 F C 0.756 176.520 175.800 -0.059 0.000 1.141 215 F CA -0.242 57.687 58.000 -0.118 0.000 0.941 215 F CB 1.178 40.037 39.000 -0.235 0.000 1.349 215 F HN 2.501 nan 8.300 nan 0.000 0.464 216 G N 0.754 109.639 108.800 0.142 0.000 2.582 216 G HA2 0.206 4.166 3.960 0.000 0.000 0.222 216 G HA3 0.206 4.166 3.960 0.000 0.000 0.222 216 G C -2.023 172.838 174.900 -0.065 0.000 1.311 216 G CA -0.576 44.620 45.100 0.159 0.000 0.915 216 G HN 1.251 nan 8.290 nan 0.000 0.528 217 H N -1.338 117.787 119.070 0.092 0.000 2.690 217 H HA 0.739 5.295 4.556 0.000 0.000 0.368 217 H C 0.127 175.410 175.328 -0.076 0.000 1.150 217 H CA -0.679 55.371 56.048 0.003 0.000 1.174 217 H CB 1.573 31.343 29.762 0.012 0.000 1.684 217 H HN 0.540 nan 8.280 nan 0.000 0.538 218 L N 1.954 123.140 121.223 -0.062 0.000 2.309 218 L HA 0.550 4.890 4.340 0.000 0.000 0.282 218 L C -0.242 176.604 176.870 -0.040 0.000 1.036 218 L CA -0.613 54.114 54.840 -0.187 0.000 0.806 218 L CB 1.274 43.178 42.059 -0.259 0.000 1.220 218 L HN 0.707 nan 8.230 nan 0.000 0.429 219 S N 1.192 116.884 115.700 -0.013 0.000 2.548 219 S HA 0.536 5.007 4.470 0.000 0.000 0.286 219 S C -2.391 172.282 174.600 0.123 0.000 1.098 219 S CA -1.410 56.806 58.200 0.028 0.000 0.930 219 S CB 2.199 65.406 63.200 0.011 0.000 1.070 219 S HN 0.297 nan 8.310 nan 0.000 0.480 220 P HA -0.049 nan 4.420 nan 0.000 0.218 220 P C 1.428 178.878 177.300 0.251 0.000 1.149 220 P CA 1.412 64.600 63.100 0.145 0.000 0.817 220 P CB -0.263 31.452 31.700 0.024 0.000 0.785 221 T N -5.133 109.514 114.554 0.153 0.000 3.148 221 T HA 0.264 4.614 4.350 0.000 0.000 0.253 221 T C 1.396 176.158 174.700 0.104 0.000 1.134 221 T CA 0.313 62.492 62.100 0.132 0.000 1.051 221 T CB -1.241 67.660 68.868 0.055 0.000 0.959 221 T HN 0.231 nan 8.240 nan 0.000 0.525 222 G N 2.124 110.933 108.800 0.015 0.000 2.323 222 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 222 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 222 G C 0.450 175.229 174.900 -0.202 0.000 1.040 222 G CA 0.538 45.378 45.100 -0.434 0.000 0.942 222 G HN 1.110 nan 8.290 nan 0.000 0.506 223 T N -2.602 111.895 114.554 -0.095 0.000 3.266 223 T HA 0.548 4.898 4.350 0.000 0.000 0.278 223 T C 0.549 175.231 174.700 -0.029 0.000 1.010 223 T CA 0.647 62.712 62.100 -0.058 0.000 0.909 223 T CB 0.641 69.489 68.868 -0.034 0.000 1.122 223 T HN 1.246 nan 8.240 nan 0.000 0.536 224 T N -1.289 113.269 114.554 0.006 0.000 2.907 224 T HA 0.600 4.950 4.350 0.000 0.000 0.292 224 T C -0.750 174.055 174.700 0.175 0.000 1.043 224 T CA -0.936 61.213 62.100 0.082 0.000 1.003 224 T CB 2.193 71.130 68.868 0.115 0.000 1.084 224 T HN 0.241 nan 8.240 nan 0.000 0.483 225 E N 1.207 121.515 120.200 0.180 0.000 2.343 225 E HA 0.611 4.961 4.350 0.000 0.000 0.269 225 E C -0.761 176.065 176.600 0.376 0.000 1.047 225 E CA -0.605 55.927 56.400 0.220 0.000 0.874 225 E CB 0.963 30.819 29.700 0.259 0.000 1.033 225 E HN 0.699 nan 8.360 nan 0.000 0.409 226 F N -0.750 119.332 119.950 0.221 0.000 2.829 226 F HA 0.425 4.952 4.527 0.000 0.000 0.319 226 F C -2.224 173.610 175.800 0.058 0.000 1.153 226 F CA -1.251 56.775 58.000 0.042 0.000 0.912 226 F CB 1.109 40.095 39.000 -0.022 0.000 1.292 226 F HN 0.533 nan 8.300 nan 0.000 0.447 227 W N 5.317 126.428 121.300 -0.315 0.000 2.619 227 W HA 0.420 5.080 4.660 0.000 0.000 0.327 227 W C -0.501 175.965 176.519 -0.089 0.000 1.027 227 W CA -0.952 56.177 57.345 -0.361 0.000 1.233 227 W CB 2.164 30.959 29.460 -1.109 0.000 1.370 227 W HN 0.894 nan 8.180 nan 0.000 0.453 228 L N 5.313 126.379 121.223 -0.262 0.000 2.046 228 L HA 0.221 4.561 4.340 0.000 0.000 0.208 228 L C 0.813 177.462 176.870 -0.368 0.000 1.077 228 L CA 2.672 57.404 54.840 -0.179 0.000 0.747 228 L CB -0.684 41.356 42.059 -0.031 0.000 0.896 228 L HN 0.674 nan 8.230 nan 0.000 0.432 229 G N -1.427 106.986 108.800 -0.646 0.000 2.957 229 G HA2 -0.163 3.797 3.960 0.000 0.000 0.636 229 G HA3 -0.163 3.797 3.960 0.000 0.000 0.636 229 G C -0.006 174.588 174.900 -0.510 0.000 1.401 229 G CA -0.044 44.823 45.100 -0.389 0.000 0.941 229 G HN 0.256 nan 8.290 nan 0.000 0.610 230 N N 0.071 118.464 118.700 -0.511 0.000 2.104 230 N HA -0.161 4.579 4.740 0.000 0.000 0.190 230 N C 1.977 177.008 175.510 -0.799 0.000 1.024 230 N CA 1.438 53.963 53.050 -0.874 0.000 0.853 230 N CB 0.056 37.555 38.487 -1.647 0.000 1.008 230 N HN 0.607 nan 8.380 nan 0.000 0.424 231 E N 1.768 121.592 120.200 -0.626 0.000 2.058 231 E HA -0.158 4.192 4.350 0.000 0.000 0.194 231 E C 1.551 178.025 176.600 -0.210 0.000 0.997 231 E CA 1.529 57.803 56.400 -0.209 0.000 0.801 231 E CB 0.080 29.716 29.700 -0.105 0.000 0.746 231 E HN 0.213 nan 8.360 nan 0.000 0.450 232 K N -0.111 120.042 120.400 -0.412 0.000 2.026 232 K HA -0.099 4.221 4.320 0.000 0.000 0.208 232 K C 2.281 178.722 176.600 -0.264 0.000 1.048 232 K CA 1.737 57.705 56.287 -0.531 0.000 0.929 232 K CB -0.333 31.638 32.500 -0.881 0.000 0.713 232 K HN 0.202 nan 8.250 nan 0.000 0.439 233 I N 0.404 120.783 120.570 -0.318 0.000 2.264 233 I HA -0.302 3.868 4.170 0.000 0.000 0.248 233 I C 2.554 178.578 176.117 -0.155 0.000 1.111 233 I CA 1.421 62.547 61.300 -0.290 0.000 1.382 233 I CB -0.424 37.253 38.000 -0.538 0.000 1.060 233 I HN 0.274 nan 8.210 nan 0.000 0.418 234 H N 1.492 120.451 119.070 -0.186 0.000 2.326 234 H HA -0.102 4.454 4.556 0.000 0.000 0.301 234 H C 2.091 177.388 175.328 -0.052 0.000 1.081 234 H CA 1.691 57.694 56.048 -0.075 0.000 1.334 234 H CB -0.257 29.541 29.762 0.062 0.000 1.385 234 H HN 0.188 nan 8.280 nan 0.000 0.504 235 L N -0.209 120.862 121.223 -0.253 0.000 2.042 235 L HA -0.164 4.176 4.340 0.000 0.000 0.210 235 L C 2.550 179.331 176.870 -0.148 0.000 1.076 235 L CA 1.552 56.257 54.840 -0.225 0.000 0.749 235 L CB -0.434 41.613 42.059 -0.019 0.000 0.893 235 L HN 0.338 nan 8.230 nan 0.000 0.432 236 I N -0.323 120.188 120.570 -0.100 0.000 2.252 236 I HA -0.236 3.934 4.170 0.000 0.000 0.245 236 I C 2.682 178.550 176.117 -0.415 0.000 1.102 236 I CA 1.525 62.736 61.300 -0.148 0.000 1.385 236 I CB -0.371 37.567 38.000 -0.104 0.000 1.064 236 I HN 0.309 nan 8.210 nan 0.000 0.414 237 S N -0.507 114.965 115.700 -0.380 0.000 2.481 237 S HA -0.080 4.390 4.470 0.000 0.000 0.231 237 S C 1.535 176.060 174.600 -0.124 0.000 0.996 237 S CA 1.016 58.998 58.200 -0.364 0.000 0.942 237 S CB -0.731 62.348 63.200 -0.202 0.000 0.768 237 S HN 0.570 nan 8.310 nan 0.000 0.520 238 T N -1.235 113.229 114.554 -0.151 0.000 3.266 238 T HA 0.323 4.673 4.350 0.000 0.000 0.278 238 T C -0.091 174.592 174.700 -0.028 0.000 1.010 238 T CA -0.642 61.409 62.100 -0.081 0.000 0.909 238 T CB -0.264 68.503 68.868 -0.169 0.000 1.122 238 T HN 0.318 nan 8.240 nan 0.000 0.536 239 Q N 2.128 121.957 119.800 0.048 0.000 2.289 239 Q HA 0.259 4.599 4.340 0.000 0.000 0.273 239 Q C -0.055 175.993 176.000 0.080 0.000 1.029 239 Q CA -0.202 55.645 55.803 0.073 0.000 0.896 239 Q CB 0.526 29.349 28.738 0.142 0.000 1.182 239 Q HN 0.395 nan 8.270 nan 0.000 0.385 240 S N 2.426 118.155 115.700 0.047 0.000 3.332 240 S HA -0.101 4.369 4.470 0.000 0.000 0.395 240 S C 0.340 174.969 174.600 0.048 0.000 1.180 240 S CA 0.449 58.674 58.200 0.042 0.000 0.985 240 S CB -0.161 63.057 63.200 0.030 0.000 0.694 240 S HN 0.842 nan 8.310 nan 0.000 0.502 241 A N 4.139 126.987 122.820 0.047 0.000 1.852 241 A HA -0.180 4.140 4.320 0.000 0.000 0.247 241 A C 0.213 177.820 177.584 0.038 0.000 1.259 241 A CA 0.858 52.921 52.037 0.043 0.000 0.749 241 A CB -1.458 17.560 19.000 0.031 0.000 1.176 241 A HN 0.815 nan 8.150 nan 0.000 0.290 242 I N 3.032 123.635 120.570 0.054 0.000 2.602 242 I HA 0.200 4.370 4.170 0.000 0.000 0.274 242 I C -2.404 173.725 176.117 0.020 0.000 1.191 242 I CA -1.370 59.929 61.300 -0.002 0.000 1.068 242 I CB 2.043 40.018 38.000 -0.041 0.000 1.274 242 I HN 0.370 nan 8.210 nan 0.000 0.485 243 P HA 0.115 nan 4.420 nan 0.000 0.267 243 P C -1.335 176.021 177.300 0.094 0.000 1.205 243 P CA 0.463 63.629 63.100 0.110 0.000 0.765 243 P CB 0.670 32.426 31.700 0.093 0.000 0.828 244 Y N 1.094 121.491 120.300 0.161 0.000 2.496 244 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 244 Y C 0.695 176.749 175.900 0.257 0.000 1.140 244 Y CA -0.576 57.649 58.100 0.208 0.000 1.166 244 Y CB 1.880 40.489 38.460 0.249 0.000 1.249 244 Y HN 0.466 nan 8.280 nan 0.000 0.479 245 A N 1.988 125.069 122.820 0.435 0.000 2.355 245 A HA 0.747 5.067 4.320 0.000 0.000 0.324 245 A C -1.987 175.797 177.584 0.335 0.000 1.117 245 A CA -0.666 51.593 52.037 0.370 0.000 0.785 245 A CB 1.252 20.480 19.000 0.380 0.000 1.254 245 A HN 0.644 nan 8.150 nan 0.000 0.453 246 L N 1.263 122.632 121.223 0.243 0.000 2.341 246 L HA 0.794 5.134 4.340 0.000 0.000 0.278 246 L C -0.179 176.773 176.870 0.138 0.000 1.005 246 L CA -0.330 54.536 54.840 0.043 0.000 0.818 246 L CB 1.529 43.361 42.059 -0.378 0.000 1.259 246 L HN 0.779 nan 8.230 nan 0.000 0.418 247 R N 3.969 124.503 120.500 0.057 0.000 2.494 247 R HA 0.802 5.142 4.340 0.000 0.000 0.305 247 R C -1.865 174.285 176.300 -0.251 0.000 0.959 247 R CA -0.666 55.372 56.100 -0.104 0.000 0.864 247 R CB 1.858 31.966 30.300 -0.320 0.000 1.159 247 R HN 0.595 nan 8.270 nan 0.000 0.446 248 V N 3.852 123.607 119.914 -0.265 0.000 2.459 248 V HA 0.389 4.509 4.120 0.000 0.000 0.295 248 V C -0.496 175.310 176.094 -0.480 0.000 1.029 248 V CA -0.586 61.476 62.300 -0.397 0.000 0.874 248 V CB 1.752 33.255 31.823 -0.533 0.000 0.985 248 V HN 0.838 nan 8.190 nan 0.000 0.438 249 E N 4.593 124.512 120.200 -0.469 0.000 2.248 249 E HA 0.646 4.996 4.350 0.000 0.000 0.267 249 E C -1.663 174.675 176.600 -0.438 0.000 0.877 249 E CA -0.792 55.337 56.400 -0.453 0.000 0.759 249 E CB 2.362 31.830 29.700 -0.386 0.000 1.182 249 E HN 0.267 nan 8.360 nan 0.000 0.418 250 L N 1.525 122.460 121.223 -0.479 0.000 2.354 250 L HA 0.543 4.883 4.340 0.000 0.000 0.264 250 L C -0.389 176.339 176.870 -0.237 0.000 1.008 250 L CA -0.617 54.004 54.840 -0.366 0.000 0.819 250 L CB 1.621 43.416 42.059 -0.440 0.000 1.339 250 L HN 0.667 nan 8.230 nan 0.000 0.420 251 E N 0.637 120.807 120.200 -0.050 0.000 2.274 251 E HA 0.326 4.676 4.350 0.000 0.000 0.269 251 E C -1.335 175.335 176.600 0.116 0.000 0.891 251 E CA -0.510 55.913 56.400 0.038 0.000 0.784 251 E CB 2.052 31.701 29.700 -0.085 0.000 1.225 251 E HN 0.754 nan 8.360 nan 0.000 0.412 252 D N 1.845 122.426 120.400 0.302 0.000 2.398 252 D HA 0.035 4.675 4.640 0.000 0.000 0.264 252 D C 0.392 176.741 176.300 0.082 0.000 1.263 252 D CA -0.160 54.030 54.000 0.316 0.000 1.037 252 D CB 0.310 41.309 40.800 0.331 0.000 1.101 252 D HN 0.478 nan 8.370 nan 0.000 0.551 253 W N -1.218 120.214 121.300 0.220 0.000 3.290 253 W HA 0.263 4.923 4.660 0.000 0.000 0.287 253 W C 1.145 177.729 176.519 0.109 0.000 1.288 253 W CA -0.331 57.087 57.345 0.122 0.000 1.725 253 W CB -0.182 29.326 29.460 0.080 0.000 1.103 253 W HN 0.261 nan 8.180 nan 0.000 0.670 254 N N -0.574 118.281 118.700 0.258 0.000 2.325 254 N HA 0.094 4.834 4.740 0.000 0.000 0.182 254 N C 1.645 177.218 175.510 0.105 0.000 1.088 254 N CA 1.224 54.371 53.050 0.161 0.000 0.879 254 N CB 0.698 39.253 38.487 0.113 0.000 0.983 254 N HN 0.189 nan 8.380 nan 0.000 0.471 255 G N 0.977 109.831 108.800 0.089 0.000 2.184 255 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 255 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 255 G C 0.104 175.043 174.900 0.065 0.000 0.995 255 G CA -0.472 44.660 45.100 0.053 0.000 0.651 255 G HN 0.224 nan 8.290 nan 0.000 0.511 256 R N 0.838 121.407 120.500 0.115 0.000 2.500 256 R HA 0.661 5.001 4.340 0.000 0.000 0.277 256 R C 0.491 176.921 176.300 0.217 0.000 1.026 256 R CA 0.404 56.597 56.100 0.156 0.000 1.058 256 R CB 1.147 31.563 30.300 0.193 0.000 1.078 256 R HN 0.358 nan 8.270 nan 0.000 0.509 257 T N -1.946 112.682 114.554 0.123 0.000 2.916 257 T HA 0.694 5.044 4.350 0.000 0.000 0.292 257 T C -0.380 174.208 174.700 -0.187 0.000 1.064 257 T CA -0.838 61.244 62.100 -0.030 0.000 1.011 257 T CB 1.871 70.675 68.868 -0.106 0.000 1.152 257 T HN 0.628 nan 8.240 nan 0.000 0.510 258 S N -0.128 115.255 115.700 -0.528 0.000 2.625 258 S HA 0.890 5.360 4.470 0.000 0.000 0.271 258 S C -0.690 173.549 174.600 -0.601 0.000 1.161 258 S CA -0.446 57.363 58.200 -0.652 0.000 0.820 258 S CB 1.502 63.913 63.200 -1.315 0.000 1.137 258 S HN 1.607 nan 8.310 nan 0.000 0.470 259 T N -2.223 112.048 114.554 -0.471 0.000 2.864 259 T HA 0.886 5.236 4.350 0.000 0.000 0.299 259 T C -0.919 173.604 174.700 -0.295 0.000 1.166 259 T CA -0.591 61.267 62.100 -0.402 0.000 1.007 259 T CB 1.322 70.009 68.868 -0.301 0.000 1.219 259 T HN 2.006 nan 8.240 nan 0.000 0.506 260 A N 1.593 124.260 122.820 -0.255 0.000 2.442 260 A HA 0.667 4.987 4.320 0.000 0.000 0.284 260 A C -1.563 175.963 177.584 -0.097 0.000 1.058 260 A CA -0.811 51.191 52.037 -0.059 0.000 0.738 260 A CB 1.088 20.130 19.000 0.069 0.000 1.242 260 A HN 0.769 nan 8.150 nan 0.000 0.421 261 D N 0.839 121.110 120.400 -0.214 0.000 2.181 261 D HA 0.602 5.242 4.640 0.000 0.000 0.248 261 D C -1.232 174.786 176.300 -0.470 0.000 1.020 261 D CA 0.502 54.377 54.000 -0.208 0.000 0.891 261 D CB 1.104 41.819 40.800 -0.142 0.000 1.187 261 D HN 0.414 nan 8.370 nan 0.000 0.443 262 Y N 0.064 120.358 120.300 -0.010 0.000 2.361 262 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 262 Y C 0.212 176.070 175.900 -0.070 0.000 0.965 262 Y CA -1.093 56.960 58.100 -0.078 0.000 1.091 262 Y CB 1.861 40.256 38.460 -0.109 0.000 1.182 262 Y HN 0.398 nan 8.280 nan 0.000 0.450 263 A N 3.018 125.716 122.820 -0.204 0.000 2.304 263 A HA 0.664 4.984 4.320 0.000 0.000 0.301 263 A C 0.006 177.467 177.584 -0.204 0.000 1.132 263 A CA -0.606 51.179 52.037 -0.420 0.000 0.819 263 A CB 0.237 18.531 19.000 -1.176 0.000 1.094 263 A HN 0.895 nan 8.150 nan 0.000 0.492 264 M N 0.361 119.857 119.600 -0.173 0.000 2.298 264 M HA -0.160 4.320 4.480 0.000 0.000 0.196 264 M C -0.443 175.967 176.300 0.184 0.000 0.531 264 M CA 0.405 55.706 55.300 0.001 0.000 0.459 264 M CB -2.204 30.363 32.600 -0.055 0.000 1.279 264 M HN 0.682 nan 8.290 nan 0.000 0.915 265 F N 1.439 121.474 119.950 0.141 0.000 2.443 265 F HA 0.562 5.089 4.527 0.000 0.000 0.353 265 F C 0.564 176.430 175.800 0.110 0.000 1.101 265 F CA 0.387 58.486 58.000 0.164 0.000 1.226 265 F CB 0.513 39.634 39.000 0.201 0.000 1.140 265 F HN 0.220 nan 8.300 nan 0.000 0.557 266 K N 3.982 123.871 120.400 -0.852 0.000 2.556 266 K HA 0.658 4.978 4.320 0.000 0.000 0.274 266 K C -1.899 174.206 176.600 -0.825 0.000 0.966 266 K CA -1.096 54.790 56.287 -0.668 0.000 0.865 266 K CB 2.628 34.986 32.500 -0.237 0.000 1.444 266 K HN 0.365 nan 8.250 nan 0.000 0.433 267 V N 1.478 121.143 119.914 -0.415 0.000 2.524 267 V HA 0.368 4.488 4.120 0.000 0.000 0.297 267 V C 0.354 176.528 176.094 0.133 0.000 1.035 267 V CA -0.820 61.382 62.300 -0.163 0.000 0.867 267 V CB 1.591 33.363 31.823 -0.085 0.000 1.004 267 V HN 0.963 nan 8.190 nan 0.000 0.426 268 G N 5.916 114.758 108.800 0.069 0.000 2.683 268 G HA2 0.412 4.372 3.960 0.000 0.000 0.260 268 G HA3 0.412 4.372 3.960 0.000 0.000 0.260 268 G C -2.411 172.276 174.900 -0.354 0.000 1.238 268 G CA -0.737 44.349 45.100 -0.023 0.000 0.934 268 G HN 0.537 nan 8.290 nan 0.000 0.534 269 P HA 0.139 nan 4.420 nan 0.000 0.276 269 P C 0.341 177.194 177.300 -0.745 0.000 1.252 269 P CA -0.277 62.328 63.100 -0.825 0.000 0.802 269 P CB 1.570 32.977 31.700 -0.487 0.000 1.035 270 E N 1.408 121.075 120.200 -0.889 0.000 2.219 270 E HA -0.234 4.116 4.350 0.000 0.000 0.198 270 E C 1.811 178.191 176.600 -0.367 0.000 0.998 270 E CA 1.542 57.401 56.400 -0.901 0.000 0.818 270 E CB -0.498 28.994 29.700 -0.347 0.000 0.741 270 E HN 0.477 nan 8.360 nan 0.000 0.477 271 A N 0.797 123.457 122.820 -0.267 0.000 1.902 271 A HA -0.183 4.137 4.320 0.000 0.000 0.217 271 A C 1.783 179.283 177.584 -0.139 0.000 1.181 271 A CA 1.748 53.692 52.037 -0.155 0.000 0.623 271 A CB -0.198 18.734 19.000 -0.114 0.000 0.818 271 A HN 0.301 nan 8.150 nan 0.000 0.443 272 D N -0.746 119.557 120.400 -0.163 0.000 2.615 272 D HA 0.155 4.795 4.640 0.000 0.000 0.236 272 D C -0.250 176.020 176.300 -0.050 0.000 1.233 272 D CA -0.135 53.809 54.000 -0.092 0.000 0.829 272 D CB -0.249 40.507 40.800 -0.073 0.000 1.024 272 D HN 0.095 nan 8.370 nan 0.000 0.490 273 K N 0.735 121.095 120.400 -0.066 0.000 3.077 273 K HA -0.267 4.053 4.320 0.000 0.000 0.264 273 K C -0.516 176.262 176.600 0.297 0.000 1.008 273 K CA 0.408 56.797 56.287 0.171 0.000 0.740 273 K CB -2.586 30.043 32.500 0.214 0.000 1.273 273 K HN 0.498 nan 8.250 nan 0.000 0.477 274 Y N -1.630 118.768 120.300 0.165 0.000 3.108 274 Y HA -0.305 4.245 4.550 0.000 0.000 0.208 274 Y C 1.050 177.123 175.900 0.289 0.000 1.245 274 Y CA 1.198 59.365 58.100 0.112 0.000 1.171 274 Y CB -1.795 36.656 38.460 -0.015 0.000 1.331 274 Y HN 0.349 nan 8.280 nan 0.000 0.534 275 R N 0.948 121.609 120.500 0.269 0.000 2.585 275 R HA 0.265 4.605 4.340 0.000 0.000 0.275 275 R C 0.024 176.347 176.300 0.039 0.000 1.018 275 R CA -0.487 55.736 56.100 0.204 0.000 1.072 275 R CB 0.334 30.671 30.300 0.062 0.000 0.953 275 R HN 0.342 nan 8.270 nan 0.000 0.419 276 L N 4.246 125.361 121.223 -0.180 0.000 2.312 276 L HA 0.409 4.749 4.340 0.000 0.000 0.281 276 L C -0.671 175.955 176.870 -0.406 0.000 1.070 276 L CA 0.442 54.913 54.840 -0.615 0.000 0.805 276 L CB 1.632 42.849 42.059 -1.402 0.000 1.174 276 L HN 0.884 nan 8.230 nan 0.000 0.434 277 T N 1.698 116.026 114.554 -0.377 0.000 2.889 277 T HA 0.739 5.089 4.350 0.000 0.000 0.315 277 T C -1.170 173.469 174.700 -0.103 0.000 1.291 277 T CA -0.554 61.376 62.100 -0.282 0.000 1.028 277 T CB 1.453 70.195 68.868 -0.210 0.000 1.235 277 T HN 0.817 nan 8.240 nan 0.000 0.491 278 Y N -0.919 119.359 120.300 -0.037 0.000 2.521 278 Y HA 0.784 5.334 4.550 0.000 0.000 0.328 278 Y C 0.684 176.635 175.900 0.086 0.000 1.151 278 Y CA -1.008 57.127 58.100 0.058 0.000 1.054 278 Y CB 0.693 39.274 38.460 0.203 0.000 1.338 278 Y HN 0.813 nan 8.280 nan 0.000 0.453 279 A N 2.363 125.321 122.820 0.232 0.000 1.877 279 A HA 0.227 4.547 4.320 0.000 0.000 0.216 279 A C 0.031 177.905 177.584 0.484 0.000 1.186 279 A CA 2.451 54.640 52.037 0.254 0.000 0.620 279 A CB -0.736 18.414 19.000 0.249 0.000 0.822 279 A HN 1.301 nan 8.150 nan 0.000 0.443 280 Y N -5.846 114.732 120.300 0.464 0.000 2.779 280 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 280 Y C -0.926 175.243 175.900 0.448 0.000 1.252 280 Y CA -2.528 55.862 58.100 0.482 0.000 1.072 280 Y CB 0.058 38.667 38.460 0.248 0.000 1.343 280 Y HN 0.109 nan 8.280 nan 0.000 0.450 281 F N 2.456 122.604 119.950 0.330 0.000 2.427 281 F HA 0.669 5.196 4.527 0.000 0.000 0.352 281 F C 0.524 176.344 175.800 0.032 0.000 1.100 281 F CA -0.571 57.391 58.000 -0.065 0.000 1.191 281 F CB 1.536 40.545 39.000 0.015 0.000 1.128 281 F HN 0.791 nan 8.300 nan 0.000 0.533 282 A N 4.516 126.903 122.820 -0.721 0.000 2.423 282 A HA 0.610 4.930 4.320 0.000 0.000 0.246 282 A C 0.832 177.946 177.584 -0.782 0.000 1.278 282 A CA 0.335 52.078 52.037 -0.490 0.000 0.903 282 A CB -1.213 17.657 19.000 -0.217 0.000 0.997 282 A HN 1.778 nan 8.150 nan 0.000 0.510 283 G N -2.104 105.590 108.800 -1.843 0.000 2.603 283 G HA2 0.526 4.486 3.960 0.000 0.000 0.686 283 G HA3 0.526 4.486 3.960 0.000 0.000 0.686 283 G C 0.175 174.753 174.900 -0.537 0.000 1.286 283 G CA -0.274 44.160 45.100 -1.109 0.000 0.871 283 G HN 2.366 nan 8.290 nan 0.000 0.568 284 G N -0.569 108.165 108.800 -0.109 0.000 2.462 284 G HA2 0.535 4.495 3.960 0.000 0.000 0.424 284 G HA3 0.535 4.495 3.960 0.000 0.000 0.424 284 G C 0.109 175.050 174.900 0.069 0.000 1.573 284 G CA 0.559 45.647 45.100 -0.021 0.000 0.913 284 G HN 1.942 nan 8.290 nan 0.000 0.672 285 D N 0.216 120.606 120.400 -0.016 0.000 2.379 285 D HA 0.170 4.810 4.640 0.000 0.000 0.243 285 D C 1.630 177.901 176.300 -0.048 0.000 1.088 285 D CA 0.968 54.977 54.000 0.015 0.000 0.925 285 D CB 0.201 41.004 40.800 0.006 0.000 0.888 285 D HN 0.847 nan 8.370 nan 0.000 0.529 286 A N -0.122 122.622 122.820 -0.127 0.000 2.197 286 A HA 0.560 4.880 4.320 0.000 0.000 0.210 286 A C 1.265 179.001 177.584 0.252 0.000 1.180 286 A CA 0.519 52.398 52.037 -0.264 0.000 0.846 286 A CB -0.015 18.659 19.000 -0.542 0.000 0.884 286 A HN 0.619 nan 8.150 nan 0.000 0.487 287 G N -0.302 108.658 108.800 0.266 0.000 2.692 287 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 287 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 287 G C -0.834 174.099 174.900 0.056 0.000 1.243 287 G CA -0.117 45.105 45.100 0.203 0.000 0.782 287 G HN 0.394 nan 8.290 nan 0.000 0.625 288 D N 1.008 121.141 120.400 -0.446 0.000 2.517 288 D HA 0.568 5.208 4.640 0.000 0.000 0.220 288 D C 1.413 177.529 176.300 -0.306 0.000 1.158 288 D CA 0.665 54.203 54.000 -0.769 0.000 0.992 288 D CB 0.364 40.242 40.800 -1.537 0.000 1.058 288 D HN 0.949 nan 8.370 nan 0.000 0.516 289 A N 2.940 125.492 122.820 -0.447 0.000 2.119 289 A HA -0.067 4.253 4.320 0.000 0.000 0.217 289 A C 1.384 178.896 177.584 -0.119 0.000 1.153 289 A CA 0.463 52.087 52.037 -0.689 0.000 0.692 289 A CB -0.514 17.283 19.000 -2.005 0.000 0.799 289 A HN 0.492 nan 8.150 nan 0.000 0.458 290 F N -0.180 119.775 119.950 0.007 0.000 2.661 290 F HA 0.030 4.557 4.527 0.000 0.000 0.298 290 F C 1.651 177.610 175.800 0.265 0.000 1.137 290 F CA 0.588 58.738 58.000 0.251 0.000 1.454 290 F CB -0.573 38.522 39.000 0.159 0.000 1.103 290 F HN 0.313 nan 8.300 nan 0.000 0.577 291 D N -0.388 120.214 120.400 0.337 0.000 2.355 291 D HA 0.251 4.891 4.640 0.000 0.000 0.218 291 D C 0.994 177.374 176.300 0.132 0.000 1.004 291 D CA 1.023 55.158 54.000 0.225 0.000 0.880 291 D CB 0.152 41.036 40.800 0.140 0.000 0.911 291 D HN 0.261 nan 8.370 nan 0.000 0.528 292 G N -0.692 108.193 108.800 0.142 0.000 2.699 292 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 292 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 292 G C -1.000 173.951 174.900 0.085 0.000 1.301 292 G CA -0.489 44.669 45.100 0.096 0.000 0.816 292 G HN 0.164 nan 8.290 nan 0.000 0.595 293 F N 0.475 120.300 119.950 -0.209 0.000 2.563 293 F HA 0.670 5.197 4.527 0.000 0.000 0.316 293 F C -0.307 175.219 175.800 -0.456 0.000 1.076 293 F CA -1.234 56.510 58.000 -0.427 0.000 0.921 293 F CB 2.454 40.994 39.000 -0.766 0.000 1.209 293 F HN 0.506 nan 8.300 nan 0.000 0.462 294 D N 3.842 123.599 120.400 -1.071 0.000 2.500 294 D HA 0.217 4.857 4.640 0.000 0.000 0.219 294 D C 0.507 176.382 176.300 -0.708 0.000 1.137 294 D CA 0.093 53.703 54.000 -0.649 0.000 0.946 294 D CB -0.019 40.502 40.800 -0.466 0.000 1.022 294 D HN 0.354 nan 8.370 nan 0.000 0.518 295 F N 1.565 121.449 119.950 -0.110 0.000 2.333 295 F HA 0.092 4.619 4.527 0.000 0.000 0.300 295 F C 2.426 178.238 175.800 0.021 0.000 1.083 295 F CA 1.055 59.101 58.000 0.077 0.000 1.395 295 F CB -0.085 39.006 39.000 0.151 0.000 1.056 295 F HN 0.594 nan 8.300 nan 0.000 0.529 296 G N -0.411 108.454 108.800 0.110 0.000 2.317 296 G HA2 -0.392 3.568 3.960 0.000 0.000 0.227 296 G HA3 -0.392 3.568 3.960 0.000 0.000 0.227 296 G C 1.118 176.078 174.900 0.100 0.000 1.042 296 G CA 0.450 45.593 45.100 0.071 0.000 0.623 296 G HN 0.313 nan 8.290 nan 0.000 0.509 297 D N 1.479 121.967 120.400 0.146 0.000 2.357 297 D HA 0.139 4.779 4.640 0.000 0.000 0.216 297 D C 0.490 176.849 176.300 0.099 0.000 0.973 297 D CA 1.674 55.743 54.000 0.114 0.000 0.912 297 D CB -0.016 40.852 40.800 0.114 0.000 0.900 297 D HN 0.609 nan 8.370 nan 0.000 0.501 298 D N -3.429 117.036 120.400 0.109 0.000 2.745 298 D HA 0.171 4.811 4.640 0.000 0.000 0.221 298 D C -2.273 174.082 176.300 0.092 0.000 1.237 298 D CA -1.076 52.985 54.000 0.102 0.000 0.781 298 D CB 1.391 42.269 40.800 0.130 0.000 1.575 298 D HN -0.338 nan 8.370 nan 0.000 0.482 299 P HA -0.071 nan 4.420 nan 0.000 0.218 299 P C 0.501 177.829 177.300 0.046 0.000 1.148 299 P CA 1.049 64.172 63.100 0.039 0.000 0.822 299 P CB 0.170 31.884 31.700 0.024 0.000 0.784 300 S N -2.658 113.101 115.700 0.100 0.000 2.574 300 S HA 0.144 4.614 4.470 0.000 0.000 0.242 300 S C 1.106 175.857 174.600 0.252 0.000 0.982 300 S CA -0.415 57.851 58.200 0.110 0.000 0.977 300 S CB -0.564 62.677 63.200 0.069 0.000 0.814 300 S HN -0.067 nan 8.310 nan 0.000 0.464 301 D N 2.855 123.391 120.400 0.227 0.000 2.097 301 D HA -0.091 4.549 4.640 0.000 0.000 0.197 301 D C 1.781 178.220 176.300 0.232 0.000 0.984 301 D CA 1.082 55.255 54.000 0.289 0.000 0.826 301 D CB -0.117 40.846 40.800 0.271 0.000 0.973 301 D HN 0.525 nan 8.370 nan 0.000 0.460 302 K N -0.082 120.379 120.400 0.101 0.000 2.020 302 K HA -0.200 4.120 4.320 0.000 0.000 0.212 302 K C 2.200 178.839 176.600 0.065 0.000 1.050 302 K CA 1.052 57.362 56.287 0.040 0.000 0.929 302 K CB -0.435 32.052 32.500 -0.020 0.000 0.714 302 K HN 0.048 nan 8.250 nan 0.000 0.443 303 F N 0.610 120.492 119.950 -0.113 0.000 2.115 303 F HA -0.228 4.299 4.527 0.000 0.000 0.300 303 F C 1.469 177.112 175.800 -0.262 0.000 1.092 303 F CA 1.592 59.445 58.000 -0.244 0.000 1.245 303 F CB -0.229 38.513 39.000 -0.430 0.000 0.995 303 F HN 0.020 nan 8.300 nan 0.000 0.481 304 F N -0.069 119.881 119.950 0.000 0.000 2.797 304 F HA 0.092 4.619 4.527 0.000 0.000 0.302 304 F C 1.998 177.720 175.800 -0.130 0.000 1.130 304 F CA 0.991 58.922 58.000 -0.115 0.000 1.387 304 F CB -0.848 38.174 39.000 0.036 0.000 1.107 304 F HN 0.063 nan 8.300 nan 0.000 0.577 305 T N -3.301 111.298 114.554 0.076 0.000 3.228 305 T HA 0.248 4.598 4.350 0.000 0.000 0.278 305 T C 0.448 175.083 174.700 -0.108 0.000 1.014 305 T CA -0.163 61.969 62.100 0.054 0.000 0.904 305 T CB -0.619 68.446 68.868 0.329 0.000 1.110 305 T HN 0.039 nan 8.240 nan 0.000 0.541 306 S N 0.198 115.777 115.700 -0.202 0.000 2.654 306 S HA 0.530 5.000 4.470 0.000 0.000 0.283 306 S C 0.113 174.495 174.600 -0.363 0.000 1.180 306 S CA -0.628 57.483 58.200 -0.150 0.000 1.021 306 S CB 1.175 64.325 63.200 -0.084 0.000 1.018 306 S HN 0.422 nan 8.310 nan 0.000 0.532 307 H N -0.561 118.537 119.070 0.047 0.000 3.017 307 H HA 0.383 4.939 4.556 0.000 0.000 0.255 307 H C 0.354 175.558 175.328 -0.207 0.000 0.990 307 H CA -0.307 55.684 56.048 -0.095 0.000 1.205 307 H CB -0.025 29.577 29.762 -0.266 0.000 1.460 307 H HN 0.510 nan 8.280 nan 0.000 0.478 308 N N 1.221 119.875 118.700 -0.077 0.000 2.357 308 N HA -0.032 4.708 4.740 0.000 0.000 0.257 308 N C 1.312 176.675 175.510 -0.244 0.000 1.250 308 N CA 1.621 54.480 53.050 -0.318 0.000 0.862 308 N CB 0.475 38.628 38.487 -0.557 0.000 1.066 308 N HN 0.741 nan 8.380 nan 0.000 0.468 309 G N 2.443 111.094 108.800 -0.249 0.000 2.205 309 G HA2 -0.257 3.703 3.960 0.000 0.000 0.261 309 G HA3 -0.257 3.703 3.960 0.000 0.000 0.261 309 G C 0.306 175.162 174.900 -0.073 0.000 0.980 309 G CA 0.255 45.264 45.100 -0.151 0.000 0.632 309 G HN 0.524 nan 8.290 nan 0.000 0.533 310 M N 1.231 120.799 119.600 -0.052 0.000 2.238 310 M HA 0.310 4.790 4.480 0.000 0.000 0.347 310 M C 1.046 177.463 176.300 0.196 0.000 1.173 310 M CA 0.148 55.483 55.300 0.059 0.000 1.147 310 M CB 0.552 33.214 32.600 0.103 0.000 1.547 310 M HN 0.378 nan 8.290 nan 0.000 0.455 311 Q N 0.658 120.578 119.800 0.200 0.000 2.407 311 Q HA 0.359 4.699 4.340 0.000 0.000 0.214 311 Q C -0.921 175.312 176.000 0.389 0.000 1.043 311 Q CA -0.348 55.631 55.803 0.294 0.000 0.983 311 Q CB 0.792 29.638 28.738 0.180 0.000 1.211 311 Q HN 0.506 nan 8.270 nan 0.000 0.564 312 F N 0.003 120.106 119.950 0.255 0.000 2.379 312 F HA 0.307 4.834 4.527 0.000 0.000 0.332 312 F C -0.413 175.502 175.800 0.192 0.000 1.096 312 F CA 0.051 58.058 58.000 0.011 0.000 1.105 312 F CB 1.349 40.288 39.000 -0.101 0.000 1.189 312 F HN 0.248 nan 8.300 nan 0.000 0.515 313 S N 1.818 117.223 115.700 -0.492 0.000 2.541 313 S HA 0.673 5.144 4.470 0.000 0.000 0.280 313 S C -0.809 173.648 174.600 -0.238 0.000 1.112 313 S CA -0.717 57.396 58.200 -0.145 0.000 0.925 313 S CB 1.863 65.001 63.200 -0.104 0.000 1.067 313 S HN 0.777 nan 8.310 nan 0.000 0.479 314 T N -0.718 113.864 114.554 0.046 0.000 2.901 314 T HA 0.474 4.824 4.350 0.000 0.000 0.293 314 T C 1.262 175.984 174.700 0.037 0.000 1.084 314 T CA -1.060 61.062 62.100 0.038 0.000 1.008 314 T CB 0.871 69.828 68.868 0.147 0.000 1.170 314 T HN 0.853 nan 8.240 nan 0.000 0.509 315 W N 1.983 123.340 121.300 0.096 0.000 2.331 315 W HA -0.141 4.519 4.660 0.000 0.000 0.291 315 W C 0.280 176.837 176.519 0.064 0.000 1.214 315 W CA 1.847 59.236 57.345 0.074 0.000 1.228 315 W CB -0.742 28.763 29.460 0.074 0.000 1.135 315 W HN 0.764 nan 8.180 nan 0.000 0.537 316 D N -0.175 119.752 120.400 -0.789 0.000 2.388 316 D HA 0.043 4.683 4.640 0.000 0.000 0.221 316 D C -0.569 175.502 176.300 -0.382 0.000 1.133 316 D CA -0.173 53.356 54.000 -0.785 0.000 0.831 316 D CB -0.978 38.904 40.800 -1.530 0.000 0.962 316 D HN 0.273 nan 8.370 nan 0.000 0.502 317 N N 0.584 119.140 118.700 -0.239 0.000 2.824 317 N HA 0.009 4.749 4.740 0.000 0.000 0.224 317 N C -1.697 173.713 175.510 -0.167 0.000 1.418 317 N CA -0.356 52.522 53.050 -0.287 0.000 0.743 317 N CB 0.690 38.878 38.487 -0.499 0.000 1.395 317 N HN -0.128 nan 8.380 nan 0.000 0.548 318 D N 0.953 121.285 120.400 -0.113 0.000 2.358 318 D HA 0.129 4.769 4.640 0.000 0.000 0.258 318 D C -0.230 176.030 176.300 -0.066 0.000 1.223 318 D CA 0.532 54.500 54.000 -0.053 0.000 0.886 318 D CB 0.555 41.338 40.800 -0.030 0.000 1.120 318 D HN 0.549 nan 8.370 nan 0.000 0.482 319 N N 1.986 120.669 118.700 -0.029 0.000 2.184 319 N HA 0.070 4.810 4.740 0.000 0.000 0.234 319 N C -0.745 174.781 175.510 0.026 0.000 1.282 319 N CA -0.516 52.527 53.050 -0.012 0.000 0.877 319 N CB 0.658 39.148 38.487 0.005 0.000 1.184 319 N HN 0.436 nan 8.380 nan 0.000 0.510 320 D N -0.104 120.318 120.400 0.036 0.000 2.356 320 D HA 0.101 4.741 4.640 0.000 0.000 0.258 320 D C 0.312 176.657 176.300 0.074 0.000 1.279 320 D CA -0.114 53.924 54.000 0.064 0.000 1.016 320 D CB 0.688 41.542 40.800 0.090 0.000 1.107 320 D HN -0.284 nan 8.370 nan 0.000 0.544 321 K N -0.603 119.856 120.400 0.099 0.000 2.981 321 K HA 0.230 4.550 4.320 0.000 0.000 0.213 321 K C -1.173 175.523 176.600 0.159 0.000 1.154 321 K CA -0.518 55.840 56.287 0.119 0.000 1.111 321 K CB -0.406 32.178 32.500 0.141 0.000 0.975 321 K HN 0.391 nan 8.250 nan 0.000 0.462 322 F N 0.363 120.277 119.950 -0.060 0.000 2.540 322 F HA 0.250 4.777 4.527 0.000 0.000 0.317 322 F C 1.392 177.147 175.800 -0.074 0.000 1.104 322 F CA -1.479 56.458 58.000 -0.106 0.000 0.913 322 F CB 1.716 40.639 39.000 -0.130 0.000 1.170 322 F HN 0.071 nan 8.300 nan 0.000 0.450 323 E N 2.581 122.467 120.200 -0.524 0.000 2.160 323 E HA -0.034 4.316 4.350 0.000 0.000 0.195 323 E C 0.886 177.013 176.600 -0.788 0.000 0.991 323 E CA 1.058 57.134 56.400 -0.540 0.000 0.810 323 E CB 0.023 29.479 29.700 -0.405 0.000 0.742 323 E HN 0.866 nan 8.360 nan 0.000 0.466 324 G N -0.051 107.686 108.800 -1.771 0.000 2.543 324 G HA2 0.118 4.078 3.960 0.000 0.000 0.267 324 G HA3 0.118 4.078 3.960 0.000 0.000 0.267 324 G C -0.631 174.061 174.900 -0.347 0.000 1.406 324 G CA -0.554 43.912 45.100 -1.056 0.000 1.048 324 G HN 0.209 nan 8.290 nan 0.000 0.548 325 N N -1.070 117.641 118.700 0.018 0.000 2.707 325 N HA 0.209 4.949 4.740 0.000 0.000 0.235 325 N C 1.085 176.724 175.510 0.215 0.000 1.028 325 N CA -0.776 52.354 53.050 0.132 0.000 0.906 325 N CB 0.621 39.169 38.487 0.102 0.000 1.131 325 N HN 0.314 nan 8.380 nan 0.000 0.509 326 c N 2.126 120.867 118.600 0.235 0.000 2.393 326 c HA -0.189 4.381 4.570 0.000 0.000 0.276 326 c C 2.797 176.933 174.090 0.076 0.000 1.215 326 c CA 1.395 57.774 56.329 0.083 0.000 1.743 326 c CB -1.253 41.261 42.510 0.008 0.000 2.044 326 c HN 0.910 nan 8.230 nan 0.000 0.464 327 A N -0.153 122.719 122.820 0.087 0.000 1.940 327 A HA -0.268 4.052 4.320 0.000 0.000 0.219 327 A C 2.087 179.785 177.584 0.189 0.000 1.176 327 A CA 2.156 54.257 52.037 0.106 0.000 0.631 327 A CB -0.663 18.373 19.000 0.061 0.000 0.814 327 A HN 0.764 nan 8.150 nan 0.000 0.446 328 E N -0.663 119.663 120.200 0.211 0.000 2.072 328 E HA -0.206 4.144 4.350 0.000 0.000 0.190 328 E C 2.211 178.910 176.600 0.165 0.000 0.982 328 E CA 1.095 57.631 56.400 0.227 0.000 0.803 328 E CB -0.134 29.699 29.700 0.222 0.000 0.755 328 E HN 0.756 nan 8.360 nan 0.000 0.453 329 Q N 0.170 120.066 119.800 0.159 0.000 2.050 329 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 329 Q C 1.450 177.562 176.000 0.187 0.000 0.980 329 Q CA 1.875 57.781 55.803 0.171 0.000 0.840 329 Q CB 0.054 28.875 28.738 0.139 0.000 0.898 329 Q HN 0.245 nan 8.270 nan 0.000 0.424 330 D N -1.224 119.281 120.400 0.175 0.000 2.347 330 D HA 0.085 4.725 4.640 0.000 0.000 0.213 330 D C 0.279 176.714 176.300 0.226 0.000 0.985 330 D CA 0.836 54.978 54.000 0.237 0.000 0.879 330 D CB 0.288 41.269 40.800 0.301 0.000 0.919 330 D HN 0.395 nan 8.370 nan 0.000 0.526 331 G N 0.604 109.522 108.800 0.196 0.000 2.324 331 G HA2 -0.140 3.820 3.960 0.000 0.000 0.292 331 G HA3 -0.140 3.820 3.960 0.000 0.000 0.292 331 G C 0.193 175.224 174.900 0.219 0.000 1.079 331 G CA 0.555 45.763 45.100 0.180 0.000 1.026 331 G HN 0.566 nan 8.290 nan 0.000 0.506 332 S N -1.743 114.110 115.700 0.255 0.000 2.724 332 S HA 0.897 5.367 4.470 0.000 0.000 0.278 332 S C -0.112 174.570 174.600 0.137 0.000 1.190 332 S CA 0.016 58.389 58.200 0.288 0.000 0.860 332 S CB 1.570 64.968 63.200 0.329 0.000 1.206 332 S HN 1.855 nan 8.310 nan 0.000 0.507 333 G N -0.063 108.674 108.800 -0.106 0.000 2.530 333 G HA2 0.641 4.601 3.960 0.000 0.000 0.316 333 G HA3 0.641 4.601 3.960 0.000 0.000 0.316 333 G C -1.466 173.014 174.900 -0.701 0.000 1.298 333 G CA -0.662 43.901 45.100 -0.895 0.000 0.948 333 G HN 0.729 nan 8.290 nan 0.000 0.486 334 W N 2.575 122.997 121.300 -1.463 0.000 2.986 334 W HA 0.265 4.925 4.660 0.000 0.000 0.345 334 W C -1.402 174.472 176.519 -1.074 0.000 1.191 334 W CA -1.228 55.460 57.345 -1.095 0.000 1.170 334 W CB 1.046 30.305 29.460 -0.335 0.000 1.438 334 W HN 0.453 nan 8.180 nan 0.000 0.567 335 W N 5.242 126.022 121.300 -0.867 0.000 2.290 335 W HA 0.226 4.886 4.660 0.000 0.000 0.408 335 W C -0.006 176.504 176.519 -0.015 0.000 0.966 335 W CA -0.151 56.952 57.345 -0.404 0.000 1.579 335 W CB -0.099 29.114 29.460 -0.411 0.000 1.662 335 W HN -0.113 nan 8.180 nan 0.000 0.341 336 M N 1.712 121.404 119.600 0.155 0.000 2.274 336 M HA 0.075 4.555 4.480 0.000 0.000 0.344 336 M C 0.896 177.266 176.300 0.116 0.000 1.161 336 M CA 0.126 55.554 55.300 0.213 0.000 1.126 336 M CB 1.348 34.008 32.600 0.100 0.000 1.522 336 M HN 0.253 nan 8.290 nan 0.000 0.461 337 N N 1.801 120.534 118.700 0.055 0.000 3.048 337 N HA 0.212 4.952 4.740 0.000 0.000 0.225 337 N C -0.523 174.989 175.510 0.004 0.000 1.103 337 N CA 0.643 53.695 53.050 0.002 0.000 1.182 337 N CB 0.866 39.295 38.487 -0.096 0.000 1.553 337 N HN 0.642 nan 8.380 nan 0.000 0.584 338 K N -0.183 120.176 120.400 -0.067 0.000 3.395 338 K HA 0.296 4.616 4.320 0.000 0.000 0.175 338 K C -1.007 175.399 176.600 -0.323 0.000 1.218 338 K CA -0.152 55.991 56.287 -0.240 0.000 0.720 338 K CB -0.599 31.758 32.500 -0.239 0.000 1.015 338 K HN 0.327 nan 8.250 nan 0.000 0.513 339 c N -0.099 118.273 118.600 -0.380 0.000 2.683 339 c HA 0.332 4.902 4.570 0.000 0.000 0.491 339 c C 0.012 174.039 174.090 -0.105 0.000 1.342 339 c CA 0.148 56.277 56.329 -0.332 0.000 2.476 339 c CB -0.105 42.087 42.510 -0.530 0.000 3.150 339 c HN 0.868 nan 8.230 nan 0.000 0.551 340 H N -2.574 116.514 119.070 0.030 0.000 2.987 340 H HA 0.652 5.208 4.556 0.000 0.000 0.316 340 H C -0.327 175.220 175.328 0.365 0.000 1.380 340 H CA -0.064 56.140 56.048 0.261 0.000 1.160 340 H CB 0.611 30.583 29.762 0.349 0.000 1.865 340 H HN -0.105 nan 8.280 nan 0.000 0.521 341 A N 0.707 123.993 122.820 0.778 0.000 2.141 341 A HA 0.614 4.934 4.320 0.000 0.000 0.201 341 A C 0.887 178.623 177.584 0.253 0.000 1.344 341 A CA 0.521 52.876 52.037 0.530 0.000 0.971 341 A CB 0.079 19.262 19.000 0.306 0.000 1.035 341 A HN 1.102 nan 8.150 nan 0.000 0.480 342 G N -0.755 108.230 108.800 0.308 0.000 2.683 342 G HA2 0.523 4.483 3.960 0.000 0.000 0.299 342 G HA3 0.523 4.483 3.960 0.000 0.000 0.299 342 G C -1.280 173.702 174.900 0.136 0.000 1.432 342 G CA -0.157 44.998 45.100 0.092 0.000 0.978 342 G HN 0.349 nan 8.290 nan 0.000 0.513 343 H N 3.938 122.835 119.070 -0.288 0.000 2.808 343 H HA 0.206 4.762 4.556 0.000 0.000 0.268 343 H C 0.351 175.225 175.328 -0.757 0.000 1.306 343 H CA -0.682 54.761 56.048 -1.008 0.000 1.565 343 H CB 0.846 29.902 29.762 -1.176 0.000 1.632 343 H HN 0.364 nan 8.280 nan 0.000 0.525 344 L N 2.059 122.831 121.223 -0.753 0.000 2.395 344 L HA -0.007 4.333 4.340 0.000 0.000 0.218 344 L C 1.027 177.638 176.870 -0.432 0.000 1.130 344 L CA 0.378 54.999 54.840 -0.364 0.000 0.826 344 L CB -0.129 41.941 42.059 0.019 0.000 0.941 344 L HN 0.478 nan 8.230 nan 0.000 0.451 345 N N 0.498 118.852 118.700 -0.576 0.000 2.276 345 N HA 0.095 4.835 4.740 0.000 0.000 0.212 345 N C 0.811 176.005 175.510 -0.527 0.000 1.127 345 N CA 0.119 52.979 53.050 -0.317 0.000 0.834 345 N CB 0.327 38.954 38.487 0.233 0.000 1.014 345 N HN 0.190 nan 8.380 nan 0.000 0.491 346 G N -0.410 107.787 108.800 -1.005 0.000 2.611 346 G HA2 0.252 4.212 3.960 0.000 0.000 0.273 346 G HA3 0.252 4.212 3.960 0.000 0.000 0.273 346 G C -0.022 174.637 174.900 -0.401 0.000 1.305 346 G CA -0.406 44.161 45.100 -0.888 0.000 1.010 346 G HN 0.004 nan 8.290 nan 0.000 0.509 347 V N -0.085 119.660 119.914 -0.281 0.000 2.655 347 V HA 0.020 4.140 4.120 0.000 0.000 0.300 347 V C -0.206 175.645 176.094 -0.406 0.000 1.044 347 V CA -0.088 62.024 62.300 -0.313 0.000 1.095 347 V CB 0.764 32.334 31.823 -0.423 0.000 0.952 347 V HN 0.488 nan 8.190 nan 0.000 0.485 348 Y N 5.531 125.582 120.300 -0.414 0.000 2.585 348 Y HA 0.324 4.874 4.550 0.000 0.000 0.354 348 Y C -0.358 175.325 175.900 -0.362 0.000 1.024 348 Y CA -0.297 57.632 58.100 -0.286 0.000 1.321 348 Y CB 0.064 38.439 38.460 -0.141 0.000 1.151 348 Y HN 0.567 nan 8.280 nan 0.000 0.525 349 Y N 4.333 124.410 120.300 -0.371 0.000 2.454 349 Y HA 0.216 4.766 4.550 0.000 0.000 0.345 349 Y C 0.437 176.099 175.900 -0.397 0.000 0.970 349 Y CA -0.782 57.123 58.100 -0.326 0.000 1.204 349 Y CB 0.565 38.750 38.460 -0.458 0.000 1.122 349 Y HN 0.526 nan 8.280 nan 0.000 0.514 350 Q N 1.577 121.311 119.800 -0.110 0.000 2.333 350 Q HA 0.296 4.636 4.340 0.000 0.000 0.299 350 Q C 1.265 176.786 176.000 -0.798 0.000 1.067 350 Q CA 1.764 57.379 55.803 -0.313 0.000 0.943 350 Q CB 0.467 29.166 28.738 -0.064 0.000 1.233 350 Q HN 0.955 nan 8.270 nan 0.000 0.401 351 G N 1.737 109.493 108.800 -1.741 0.000 2.417 351 G HA2 -0.302 3.658 3.960 0.000 0.000 0.233 351 G HA3 -0.302 3.658 3.960 0.000 0.000 0.233 351 G C 0.881 174.789 174.900 -1.654 0.000 1.103 351 G CA 0.538 44.808 45.100 -1.383 0.000 0.647 351 G HN 1.820 nan 8.290 nan 0.000 0.512 352 G N -1.751 106.210 108.800 -1.398 0.000 2.258 352 G HA2 0.085 4.045 3.960 0.000 0.000 0.233 352 G HA3 0.085 4.045 3.960 0.000 0.000 0.233 352 G C 0.784 175.389 174.900 -0.492 0.000 1.006 352 G CA 1.479 45.983 45.100 -0.995 0.000 0.620 352 G HN 2.436 nan 8.290 nan 0.000 0.511 353 T N -0.441 113.977 114.554 -0.228 0.000 2.795 353 T HA 0.739 5.089 4.350 0.000 0.000 0.282 353 T C -0.429 174.312 174.700 0.068 0.000 0.980 353 T CA 0.102 62.221 62.100 0.032 0.000 1.012 353 T CB 2.038 70.924 68.868 0.030 0.000 0.936 353 T HN 1.676 nan 8.240 nan 0.000 0.457 354 Y N -0.056 120.157 120.300 -0.145 0.000 2.705 354 Y HA 0.816 5.366 4.550 0.000 0.000 0.332 354 Y C -0.717 175.092 175.900 -0.152 0.000 1.221 354 Y CA -1.270 56.675 58.100 -0.259 0.000 1.059 354 Y CB 0.845 38.869 38.460 -0.726 0.000 1.298 354 Y HN 0.970 nan 8.280 nan 0.000 0.459 355 S N -0.466 115.002 115.700 -0.387 0.000 2.776 355 S HA 0.441 4.911 4.470 0.000 0.000 0.292 355 S C -0.059 174.197 174.600 -0.573 0.000 1.187 355 S CA -0.920 56.822 58.200 -0.764 0.000 0.834 355 S CB 1.899 64.722 63.200 -0.629 0.000 1.199 355 S HN 0.729 nan 8.310 nan 0.000 0.514 356 K N 0.329 120.215 120.400 -0.857 0.000 2.160 356 K HA -0.116 4.204 4.320 0.000 0.000 0.206 356 K C 2.250 178.762 176.600 -0.147 0.000 1.047 356 K CA 1.516 57.582 56.287 -0.368 0.000 0.930 356 K CB -0.721 31.557 32.500 -0.370 0.000 0.720 356 K HN 0.616 nan 8.250 nan 0.000 0.450 357 A N 1.286 123.999 122.820 -0.177 0.000 1.858 357 A HA -0.165 4.155 4.320 0.000 0.000 0.216 357 A C 2.156 179.741 177.584 0.001 0.000 1.190 357 A CA 1.905 53.892 52.037 -0.083 0.000 0.617 357 A CB -0.661 18.280 19.000 -0.097 0.000 0.827 357 A HN 0.209 nan 8.150 nan 0.000 0.443 358 S N -0.179 115.541 115.700 0.033 0.000 2.493 358 S HA -0.047 4.423 4.470 0.000 0.000 0.243 358 S C 1.065 175.808 174.600 0.239 0.000 0.991 358 S CA 1.138 59.430 58.200 0.153 0.000 0.957 358 S CB -0.822 62.493 63.200 0.192 0.000 0.756 358 S HN 0.889 nan 8.310 nan 0.000 0.521 359 T N -0.996 113.678 114.554 0.200 0.000 2.945 359 T HA 0.477 4.828 4.350 0.000 0.000 0.286 359 T C -2.172 172.608 174.700 0.133 0.000 1.025 359 T CA -1.975 60.262 62.100 0.229 0.000 1.039 359 T CB 1.463 70.506 68.868 0.292 0.000 1.068 359 T HN -0.189 nan 8.240 nan 0.000 0.497 360 P HA 0.009 nan 4.420 nan 0.000 0.208 360 P C 1.019 178.348 177.300 0.048 0.000 1.203 360 P CA 1.004 64.153 63.100 0.083 0.000 0.920 360 P CB -0.117 31.640 31.700 0.095 0.000 0.769 361 N N -1.768 116.966 118.700 0.057 0.000 2.463 361 N HA 0.143 4.883 4.740 0.000 0.000 0.181 361 N C 1.155 176.553 175.510 -0.187 0.000 1.078 361 N CA 1.023 54.055 53.050 -0.029 0.000 0.902 361 N CB -0.621 37.899 38.487 0.056 0.000 0.970 361 N HN 0.302 nan 8.380 nan 0.000 0.451 362 G N -1.848 106.897 108.800 -0.092 0.000 2.168 362 G HA2 -0.238 3.722 3.960 0.000 0.000 0.197 362 G HA3 -0.238 3.722 3.960 0.000 0.000 0.197 362 G C -0.752 174.132 174.900 -0.027 0.000 0.997 362 G CA -0.416 44.621 45.100 -0.105 0.000 0.658 362 G HN 0.260 nan 8.290 nan 0.000 0.513 363 Y N 2.228 122.638 120.300 0.183 0.000 2.310 363 Y HA 0.467 5.017 4.550 0.000 0.000 0.326 363 Y C 0.612 176.627 175.900 0.192 0.000 1.151 363 Y CA -1.112 57.072 58.100 0.140 0.000 1.195 363 Y CB 0.830 39.318 38.460 0.048 0.000 1.210 363 Y HN 0.278 nan 8.280 nan 0.000 0.483 364 D N 0.825 121.309 120.400 0.140 0.000 2.401 364 D HA 0.013 4.653 4.640 0.000 0.000 0.254 364 D C -0.080 176.386 176.300 0.276 0.000 1.192 364 D CA -0.327 53.647 54.000 -0.042 0.000 0.885 364 D CB -0.028 40.323 40.800 -0.749 0.000 1.147 364 D HN 0.820 nan 8.370 nan 0.000 0.478 365 N N 0.845 119.796 118.700 0.418 0.000 2.240 365 N HA 0.184 4.924 4.740 0.000 0.000 0.240 365 N C 0.610 176.228 175.510 0.180 0.000 1.277 365 N CA -0.921 52.344 53.050 0.358 0.000 0.873 365 N CB 0.675 39.364 38.487 0.337 0.000 1.222 365 N HN 0.375 nan 8.380 nan 0.000 0.507 366 G N 0.892 109.778 108.800 0.143 0.000 2.535 366 G HA2 0.411 4.371 3.960 0.000 0.000 0.282 366 G HA3 0.411 4.371 3.960 0.000 0.000 0.282 366 G C -0.100 174.683 174.900 -0.195 0.000 1.350 366 G CA -0.815 44.236 45.100 -0.083 0.000 1.039 366 G HN 0.220 nan 8.290 nan 0.000 0.509 367 I N 1.479 121.925 120.570 -0.207 0.000 2.260 367 I HA 0.212 4.382 4.170 0.000 0.000 0.297 367 I C 0.230 176.328 176.117 -0.031 0.000 1.143 367 I CA 0.182 61.353 61.300 -0.216 0.000 1.271 367 I CB -0.518 37.354 38.000 -0.213 0.000 1.461 367 I HN 0.284 nan 8.210 nan 0.000 0.530 368 I N 2.204 122.782 120.570 0.015 0.000 2.863 368 I HA 0.594 4.764 4.170 0.000 0.000 0.311 368 I C -1.090 175.218 176.117 0.319 0.000 1.026 368 I CA -0.639 60.767 61.300 0.177 0.000 1.077 368 I CB 2.818 40.910 38.000 0.153 0.000 1.262 368 I HN 0.557 nan 8.210 nan 0.000 0.461 369 W N 4.536 125.900 121.300 0.107 0.000 2.362 369 W HA 0.430 5.090 4.660 0.000 0.000 0.286 369 W C 0.322 176.870 176.519 0.049 0.000 1.036 369 W CA -0.328 57.076 57.345 0.098 0.000 1.236 369 W CB 2.002 31.535 29.460 0.122 0.000 1.142 369 W HN 0.945 nan 8.180 nan 0.000 0.317 370 A N 1.889 124.574 122.820 -0.225 0.000 1.940 370 A HA -0.326 3.994 4.320 0.000 0.000 0.221 370 A C 1.945 179.091 177.584 -0.730 0.000 1.190 370 A CA 3.090 54.796 52.037 -0.553 0.000 0.647 370 A CB -0.961 17.529 19.000 -0.850 0.000 0.821 370 A HN 0.634 nan 8.150 nan 0.000 0.457 371 T N -6.491 107.767 114.554 -0.493 0.000 3.163 371 T HA -0.062 4.288 4.350 0.000 0.000 0.260 371 T C 1.045 175.850 174.700 0.174 0.000 1.156 371 T CA 1.268 63.270 62.100 -0.163 0.000 1.072 371 T CB -0.197 68.637 68.868 -0.057 0.000 0.937 371 T HN 0.678 nan 8.240 nan 0.000 0.528 372 W N 0.796 122.105 121.300 0.015 0.000 2.974 372 W HA 0.458 5.119 4.660 0.000 0.000 0.250 372 W C -0.247 176.291 176.519 0.032 0.000 1.074 372 W CA -0.296 57.106 57.345 0.096 0.000 1.410 372 W CB 0.985 30.585 29.460 0.234 0.000 0.846 372 W HN -0.166 nan 8.180 nan 0.000 0.680 373 K N -0.134 120.293 120.400 0.045 0.000 2.469 373 K HA 0.379 4.699 4.320 0.000 0.000 0.268 373 K C -0.441 176.146 176.600 -0.021 0.000 1.027 373 K CA -0.635 55.586 56.287 -0.110 0.000 0.893 373 K CB 0.957 33.456 32.500 -0.002 0.000 1.460 373 K HN -0.401 nan 8.250 nan 0.000 0.449 374 T N 1.636 116.197 114.554 0.012 0.000 2.900 374 T HA 0.051 4.401 4.350 0.000 0.000 0.307 374 T C 1.438 176.180 174.700 0.070 0.000 1.065 374 T CA -0.197 61.944 62.100 0.069 0.000 1.105 374 T CB 0.339 69.293 68.868 0.143 0.000 0.979 374 T HN 0.537 nan 8.240 nan 0.000 0.544 375 R N 0.049 120.516 120.500 -0.054 0.000 2.341 375 R HA -0.041 4.299 4.340 0.000 0.000 0.213 375 R C 0.403 176.401 176.300 -0.505 0.000 1.082 375 R CA 1.082 57.033 56.100 -0.249 0.000 1.017 375 R CB -0.273 29.753 30.300 -0.455 0.000 0.860 375 R HN 0.678 nan 8.270 nan 0.000 0.473 376 W N -0.095 121.191 121.300 -0.024 0.000 2.937 376 W HA 0.295 4.955 4.660 0.000 0.000 0.435 376 W C -0.742 175.786 176.519 0.014 0.000 0.912 376 W CA -0.951 56.174 57.345 -0.367 0.000 2.209 376 W CB 0.327 29.528 29.460 -0.432 0.000 1.144 376 W HN -0.031 nan 8.180 nan 0.000 0.762 377 Y N 1.036 121.492 120.300 0.260 0.000 2.329 377 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 377 Y C -0.302 175.765 175.900 0.279 0.000 0.992 377 Y CA -1.286 56.965 58.100 0.252 0.000 1.151 377 Y CB 1.382 39.915 38.460 0.120 0.000 1.150 377 Y HN -0.251 nan 8.280 nan 0.000 0.450 378 S N 7.141 122.760 115.700 -0.135 0.000 2.457 378 S HA 0.514 4.984 4.470 0.000 0.000 0.289 378 S C -0.140 174.376 174.600 -0.141 0.000 1.163 378 S CA -0.886 57.242 58.200 -0.120 0.000 1.078 378 S CB 0.111 63.202 63.200 -0.181 0.000 0.987 378 S HN 0.641 nan 8.310 nan 0.000 0.482 379 M N 4.074 123.661 119.600 -0.021 0.000 2.245 379 M HA 0.126 4.606 4.480 0.000 0.000 0.312 379 M C 1.388 177.595 176.300 -0.155 0.000 1.070 379 M CA 0.494 55.801 55.300 0.010 0.000 1.162 379 M CB -0.114 32.507 32.600 0.035 0.000 1.448 379 M HN 0.791 nan 8.290 nan 0.000 0.446 380 K N 1.028 121.163 120.400 -0.442 0.000 2.202 380 K HA 0.079 4.399 4.320 0.000 0.000 0.201 380 K C -0.117 176.282 176.600 -0.335 0.000 1.051 380 K CA 0.999 56.739 56.287 -0.912 0.000 0.977 380 K CB 0.628 32.108 32.500 -1.701 0.000 0.792 380 K HN 0.525 nan 8.250 nan 0.000 0.469 381 K N 0.444 120.699 120.400 -0.242 0.000 2.468 381 K HA 0.290 4.610 4.320 0.000 0.000 0.252 381 K C -1.483 175.028 176.600 -0.149 0.000 0.932 381 K CA -0.630 55.565 56.287 -0.154 0.000 0.794 381 K CB 2.430 34.825 32.500 -0.175 0.000 1.241 381 K HN -0.149 nan 8.250 nan 0.000 0.428 382 T N 0.568 115.033 114.554 -0.149 0.000 2.909 382 T HA 0.497 4.847 4.350 0.000 0.000 0.299 382 T C -1.409 173.163 174.700 -0.214 0.000 1.073 382 T CA -0.582 61.408 62.100 -0.183 0.000 0.999 382 T CB 1.918 70.695 68.868 -0.153 0.000 1.098 382 T HN 0.612 nan 8.240 nan 0.000 0.477 383 T N 2.644 117.042 114.554 -0.259 0.000 3.295 383 T HA 0.583 4.933 4.350 0.000 0.000 0.331 383 T C -1.588 172.894 174.700 -0.362 0.000 1.142 383 T CA -0.625 61.294 62.100 -0.303 0.000 1.078 383 T CB 0.619 69.314 68.868 -0.289 0.000 1.150 383 T HN 0.494 nan 8.240 nan 0.000 0.465 384 M N 5.560 124.886 119.600 -0.457 0.000 2.125 384 M HA 0.518 4.998 4.480 0.000 0.000 0.321 384 M C -0.403 175.368 176.300 -0.882 0.000 0.983 384 M CA -0.730 54.169 55.300 -0.668 0.000 0.934 384 M CB 1.829 33.958 32.600 -0.785 0.000 1.542 384 M HN 0.628 nan 8.290 nan 0.000 0.424 385 K N 3.841 123.914 120.400 -0.545 0.000 2.482 385 K HA 0.914 5.234 4.320 0.000 0.000 0.257 385 K C -1.237 175.436 176.600 0.121 0.000 0.969 385 K CA -0.959 55.209 56.287 -0.199 0.000 0.842 385 K CB 2.549 34.995 32.500 -0.090 0.000 1.359 385 K HN 0.778 nan 8.250 nan 0.000 0.441 386 I N -1.450 119.348 120.570 0.381 0.000 2.934 386 I HA 0.737 4.907 4.170 0.000 0.000 0.306 386 I C -1.063 175.310 176.117 0.426 0.000 1.110 386 I CA -1.249 60.310 61.300 0.433 0.000 1.019 386 I CB 2.103 40.290 38.000 0.311 0.000 1.227 386 I HN 0.827 nan 8.210 nan 0.000 0.434 387 I N 2.756 123.477 120.570 0.251 0.000 2.908 387 I HA 0.501 4.671 4.170 0.000 0.000 0.300 387 I C -2.781 173.290 176.117 -0.077 0.000 1.385 387 I CA -2.140 59.088 61.300 -0.121 0.000 1.004 387 I CB 3.226 40.601 38.000 -1.041 0.000 1.309 387 I HN 0.428 nan 8.210 nan 0.000 0.449 388 P HA 0.024 nan 4.420 nan 0.000 0.266 388 P C -0.007 177.171 177.300 -0.205 0.000 1.195 388 P CA 0.208 63.014 63.100 -0.490 0.000 0.768 388 P CB 0.299 31.713 31.700 -0.477 0.000 0.838 389 F N 4.622 124.448 119.950 -0.207 0.000 2.095 389 F HA -0.229 4.298 4.527 0.000 0.000 0.298 389 F C 1.917 177.648 175.800 -0.114 0.000 1.104 389 F CA 1.857 59.794 58.000 -0.106 0.000 1.232 389 F CB -0.761 38.219 39.000 -0.033 0.000 0.987 389 F HN 0.376 nan 8.300 nan 0.000 0.475 390 N N 0.493 119.029 118.700 -0.274 0.000 2.659 390 N HA -0.248 4.492 4.740 0.000 0.000 0.194 390 N C 1.520 176.823 175.510 -0.345 0.000 1.140 390 N CA 0.818 53.665 53.050 -0.338 0.000 0.936 390 N CB -0.516 37.869 38.487 -0.169 0.000 0.970 390 N HN 0.273 nan 8.380 nan 0.000 0.449 391 R N 0.219 120.504 120.500 -0.359 0.000 2.317 391 R HA 0.359 4.699 4.340 0.000 0.000 0.208 391 R C 0.062 176.176 176.300 -0.311 0.000 0.914 391 R CA 0.037 55.943 56.100 -0.322 0.000 1.060 391 R CB 0.096 30.174 30.300 -0.370 0.000 1.015 391 R HN 0.211 nan 8.270 nan 0.000 0.498 392 L N 1.108 122.101 121.223 -0.384 0.000 2.282 392 L HA 0.364 4.704 4.340 0.000 0.000 0.288 392 L C -0.003 176.702 176.870 -0.275 0.000 1.033 392 L CA -0.617 54.053 54.840 -0.283 0.000 0.807 392 L CB 1.644 43.554 42.059 -0.249 0.000 1.209 392 L HN 0.208 nan 8.230 nan 0.000 0.423 393 T N 0.000 114.460 114.554 -0.156 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 393 T CB 0.000 68.812 68.868 -0.094 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658