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 3krf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 Q N 2.042 121.959 119.800 0.194 0.000 2.373 2 Q HA 0.258 4.548 4.340 -0.085 0.000 0.255 2 Q C -1.666 174.470 176.000 0.227 0.000 0.980 2 Q CA -1.342 54.608 55.803 0.244 0.000 0.882 2 Q CB 0.674 29.647 28.738 0.392 0.000 1.249 2 Q HN 0.420 nan 8.270 nan 0.000 0.438 3 P HA -0.283 nan 4.420 nan 0.000 0.216 3 P C 0.873 178.226 177.300 0.088 0.000 1.153 3 P CA 1.684 64.844 63.100 0.100 0.000 0.858 3 P CB 0.001 31.749 31.700 0.079 0.000 0.789 4 Y N -0.337 119.929 120.300 -0.057 0.000 2.163 4 Y HA -0.144 4.356 4.550 -0.084 0.000 0.288 4 Y C 2.487 178.255 175.900 -0.221 0.000 1.136 4 Y CA 1.363 59.336 58.100 -0.211 0.000 1.147 4 Y CB -1.270 36.957 38.460 -0.388 0.000 0.987 4 Y HN -0.162 nan 8.280 nan 0.000 0.509 5 W N 0.064 121.310 121.300 -0.091 0.000 2.358 5 W HA -0.118 4.478 4.660 -0.107 0.000 0.303 5 W C 2.717 179.132 176.519 -0.172 0.000 1.208 5 W CA 1.622 58.855 57.345 -0.186 0.000 1.274 5 W CB -0.777 28.665 29.460 -0.030 0.000 1.138 5 W HN 0.131 nan 8.180 nan 0.000 0.515 6 A N 0.340 123.232 122.820 0.120 0.000 2.019 6 A HA -0.010 4.259 4.320 -0.085 0.000 0.219 6 A C 2.024 179.591 177.584 -0.028 0.000 1.164 6 A CA 1.968 54.032 52.037 0.043 0.000 0.644 6 A CB -1.013 18.016 19.000 0.049 0.000 0.805 6 A HN 0.210 nan 8.150 nan 0.000 0.449 7 A N -0.038 122.729 122.820 -0.089 0.000 1.930 7 A HA 0.080 4.349 4.320 -0.085 0.000 0.215 7 A C 2.048 179.539 177.584 -0.156 0.000 1.176 7 A CA 1.131 53.102 52.037 -0.110 0.000 0.632 7 A CB -0.458 18.476 19.000 -0.110 0.000 0.819 7 A HN 0.469 nan 8.150 nan 0.000 0.445 8 I N -0.294 120.111 120.570 -0.275 0.000 2.179 8 I HA -0.268 3.851 4.170 -0.085 0.000 0.242 8 I C 2.552 178.599 176.117 -0.116 0.000 1.088 8 I CA 1.867 63.013 61.300 -0.256 0.000 1.357 8 I CB -0.492 37.285 38.000 -0.371 0.000 1.051 8 I HN 0.561 nan 8.210 nan 0.000 0.409 9 E N 1.736 121.897 120.200 -0.066 0.000 2.097 9 E HA -0.277 4.022 4.350 -0.085 0.000 0.196 9 E C 2.233 178.809 176.600 -0.040 0.000 1.000 9 E CA 1.613 57.991 56.400 -0.037 0.000 0.804 9 E CB -0.071 29.623 29.700 -0.011 0.000 0.740 9 E HN 0.480 nan 8.360 nan 0.000 0.454 10 A N 1.053 123.850 122.820 -0.038 0.000 2.019 10 A HA -0.192 4.077 4.320 -0.085 0.000 0.219 10 A C 1.751 179.326 177.584 -0.014 0.000 1.164 10 A CA 1.708 53.729 52.037 -0.027 0.000 0.644 10 A CB -0.344 18.639 19.000 -0.029 0.000 0.805 10 A HN 0.334 nan 8.150 nan 0.000 0.449 11 D N -0.185 120.200 120.400 -0.025 0.000 2.183 11 D HA -0.044 4.546 4.640 -0.085 0.000 0.203 11 D C 1.785 178.104 176.300 0.033 0.000 0.969 11 D CA 0.933 54.933 54.000 -0.001 0.000 0.842 11 D CB -0.169 40.613 40.800 -0.031 0.000 0.957 11 D HN 0.532 nan 8.370 nan 0.000 0.484 12 I N 1.042 121.612 120.570 0.001 0.000 2.353 12 I HA -0.174 3.946 4.170 -0.085 0.000 0.248 12 I C 2.498 178.674 176.117 0.099 0.000 1.119 12 I CA 0.786 62.098 61.300 0.020 0.000 1.417 12 I CB -0.054 37.917 38.000 -0.049 0.000 1.078 12 I HN -0.071 nan 8.210 nan 0.000 0.421 13 E N 1.255 121.494 120.200 0.065 0.000 2.051 13 E HA -0.247 4.052 4.350 -0.085 0.000 0.192 13 E C 2.394 179.074 176.600 0.133 0.000 0.991 13 E CA 1.212 57.692 56.400 0.133 0.000 0.799 13 E CB 0.068 29.792 29.700 0.039 0.000 0.748 13 E HN 0.322 nan 8.360 nan 0.000 0.449 14 R N -0.629 119.920 120.500 0.081 0.000 2.080 14 R HA -0.199 4.090 4.340 -0.085 0.000 0.236 14 R C 2.446 178.831 176.300 0.142 0.000 1.137 14 R CA 1.791 57.936 56.100 0.074 0.000 0.943 14 R CB -0.640 29.692 30.300 0.053 0.000 0.846 14 R HN 0.336 nan 8.270 nan 0.000 0.431 15 Y N 1.511 121.838 120.300 0.045 0.000 2.114 15 Y HA -0.266 4.283 4.550 -0.000 0.000 0.282 15 Y C 2.004 177.972 175.900 0.115 0.000 1.165 15 Y CA 1.694 59.829 58.100 0.059 0.000 1.148 15 Y CB -0.306 38.173 38.460 0.031 0.000 0.972 15 Y HN 0.012 nan 8.280 nan 0.000 0.504 16 L N 0.032 121.465 121.223 0.351 0.000 2.083 16 L HA -0.247 4.043 4.340 -0.085 0.000 0.209 16 L C 2.454 179.543 176.870 0.365 0.000 1.083 16 L CA 1.716 56.760 54.840 0.339 0.000 0.752 16 L CB -0.458 41.808 42.059 0.345 0.000 0.899 16 L HN 0.168 nan 8.230 nan 0.000 0.433 17 K N -0.185 120.411 120.400 0.327 0.000 2.057 17 K HA -0.187 4.082 4.320 -0.085 0.000 0.206 17 K C 2.146 178.835 176.600 0.148 0.000 1.050 17 K CA 0.900 57.328 56.287 0.236 0.000 0.935 17 K CB -0.113 32.405 32.500 0.030 0.000 0.715 17 K HN 0.132 nan 8.250 nan 0.000 0.439 18 K N 0.905 121.337 120.400 0.054 0.000 2.283 18 K HA -0.050 4.219 4.320 -0.085 0.000 0.202 18 K C 1.547 178.126 176.600 -0.036 0.000 1.048 18 K CA 1.142 57.421 56.287 -0.013 0.000 0.948 18 K CB 0.164 32.628 32.500 -0.061 0.000 0.742 18 K HN -0.044 nan 8.250 nan 0.000 0.458 19 S N 0.344 116.022 115.700 -0.037 0.000 2.478 19 S HA 0.163 4.583 4.470 -0.085 0.000 0.222 19 S C 0.739 175.484 174.600 0.242 0.000 1.008 19 S CA 0.144 58.369 58.200 0.042 0.000 0.928 19 S CB 0.291 63.458 63.200 -0.056 0.000 0.781 19 S HN 0.203 nan 8.310 nan 0.000 0.518 20 I N 3.030 123.733 120.570 0.223 0.000 2.460 20 I HA 0.195 4.314 4.170 -0.085 0.000 0.277 20 I C -0.334 175.917 176.117 0.223 0.000 1.057 20 I CA -0.323 61.086 61.300 0.180 0.000 1.179 20 I CB 1.104 39.221 38.000 0.197 0.000 1.329 20 I HN 0.008 nan 8.210 nan 0.000 0.478 21 T N 3.734 118.316 114.554 0.047 0.000 2.749 21 T HA 0.548 4.847 4.350 -0.085 0.000 0.287 21 T C 0.164 174.780 174.700 -0.140 0.000 0.970 21 T CA -0.664 61.416 62.100 -0.032 0.000 0.980 21 T CB 1.053 69.878 68.868 -0.072 0.000 0.924 21 T HN 0.225 nan 8.240 nan 0.000 0.456 22 I N 4.940 125.442 120.570 -0.114 0.000 2.742 22 I HA 0.139 4.258 4.170 -0.085 0.000 0.287 22 I C 1.103 177.124 176.117 -0.160 0.000 1.186 22 I CA 0.210 61.458 61.300 -0.088 0.000 1.417 22 I CB -0.244 37.695 38.000 -0.101 0.000 1.377 22 I HN 0.765 nan 8.210 nan 0.000 0.556 23 R N 6.287 126.646 120.500 -0.235 0.000 2.810 23 R HA 0.691 4.981 4.340 -0.085 0.000 0.266 23 R C -3.191 173.059 176.300 -0.083 0.000 1.061 23 R CA -2.004 53.964 56.100 -0.220 0.000 0.943 23 R CB 0.790 30.868 30.300 -0.370 0.000 1.237 23 R HN 0.086 nan 8.270 nan 0.000 0.459 24 P HA 0.223 nan 4.420 nan 0.000 0.279 24 P C -2.387 174.995 177.300 0.137 0.000 1.239 24 P CA -1.269 61.867 63.100 0.061 0.000 0.789 24 P CB 0.413 32.130 31.700 0.029 0.000 0.933 25 P HA 0.147 nan 4.420 nan 0.000 0.282 25 P C 0.421 177.862 177.300 0.236 0.000 1.274 25 P CA 0.094 63.299 63.100 0.176 0.000 0.770 25 P CB 1.186 32.955 31.700 0.115 0.000 0.867 26 E N 1.776 122.068 120.200 0.154 0.000 2.150 26 E HA -0.150 4.149 4.350 -0.085 0.000 0.193 26 E C 1.604 178.274 176.600 0.116 0.000 0.985 26 E CA 1.208 57.697 56.400 0.149 0.000 0.814 26 E CB 0.002 29.757 29.700 0.092 0.000 0.752 26 E HN 0.431 nan 8.360 nan 0.000 0.466 27 T N -0.723 113.879 114.554 0.079 0.000 2.946 27 T HA -0.107 4.192 4.350 -0.085 0.000 0.271 27 T C 1.497 176.185 174.700 -0.021 0.000 1.104 27 T CA 1.113 63.240 62.100 0.046 0.000 1.114 27 T CB 0.075 68.964 68.868 0.034 0.000 0.867 27 T HN -0.017 nan 8.240 nan 0.000 0.513 28 V N -0.757 119.132 119.914 -0.041 0.000 2.627 28 V HA 0.228 4.297 4.120 -0.085 0.000 0.239 28 V C 1.836 177.753 176.094 -0.296 0.000 1.077 28 V CA 0.807 62.976 62.300 -0.218 0.000 1.103 28 V CB -0.463 31.155 31.823 -0.341 0.000 0.802 28 V HN 0.415 nan 8.190 nan 0.000 0.482 29 F N 1.465 121.390 119.950 -0.042 0.000 2.558 29 F HA 0.169 4.644 4.527 -0.087 0.000 0.298 29 F C 2.225 178.042 175.800 0.028 0.000 1.119 29 F CA 1.047 59.028 58.000 -0.031 0.000 1.451 29 F CB -0.632 38.347 39.000 -0.035 0.000 1.091 29 F HN 0.200 nan 8.300 nan 0.000 0.563 30 G N 1.017 109.922 108.800 0.176 0.000 2.424 30 G HA2 -0.145 3.764 3.960 -0.085 0.000 0.214 30 G HA3 -0.145 3.764 3.960 -0.085 0.000 0.214 30 G C -0.709 174.306 174.900 0.193 0.000 1.202 30 G CA 0.580 45.803 45.100 0.205 0.000 0.793 30 G HN 0.183 nan 8.290 nan 0.000 0.534 31 P HA -0.114 nan 4.420 nan 0.000 0.215 31 P C 2.065 179.280 177.300 -0.143 0.000 1.153 31 P CA 1.040 63.817 63.100 -0.539 0.000 0.853 31 P CB -0.135 31.035 31.700 -0.882 0.000 0.788 32 M N -1.554 117.984 119.600 -0.104 0.000 2.080 32 M HA -0.237 4.192 4.480 -0.085 0.000 0.260 32 M C 2.320 178.641 176.300 0.035 0.000 1.068 32 M CA 1.868 57.118 55.300 -0.083 0.000 1.109 32 M CB -0.714 31.783 32.600 -0.172 0.000 1.342 32 M HN 0.017 nan 8.290 nan 0.000 0.405 33 H N -0.980 118.143 119.070 0.088 0.000 2.299 33 H HA -0.220 4.287 4.556 -0.082 0.000 0.302 33 H C 2.154 177.656 175.328 0.291 0.000 1.078 33 H CA 2.179 58.352 56.048 0.208 0.000 1.323 33 H CB -0.522 29.390 29.762 0.250 0.000 1.381 33 H HN 0.557 nan 8.280 nan 0.000 0.498 34 H N 1.056 120.339 119.070 0.354 0.000 2.290 34 H HA -0.111 4.396 4.556 -0.082 0.000 0.298 34 H C 2.604 178.050 175.328 0.197 0.000 1.087 34 H CA 1.704 57.953 56.048 0.334 0.000 1.291 34 H CB -0.189 29.827 29.762 0.423 0.000 1.369 34 H HN 0.321 nan 8.280 nan 0.000 0.492 35 L N 0.154 121.501 121.223 0.207 0.000 2.131 35 L HA -0.149 4.141 4.340 -0.085 0.000 0.210 35 L C 2.722 179.546 176.870 -0.077 0.000 1.092 35 L CA 1.380 56.276 54.840 0.093 0.000 0.759 35 L CB -0.566 41.549 42.059 0.093 0.000 0.903 35 L HN 0.286 nan 8.230 nan 0.000 0.435 36 T N -0.144 114.293 114.554 -0.195 0.000 2.720 36 T HA -0.177 4.122 4.350 -0.085 0.000 0.268 36 T C 1.453 175.889 174.700 -0.439 0.000 1.037 36 T CA 1.640 63.506 62.100 -0.390 0.000 1.144 36 T CB -0.286 68.170 68.868 -0.686 0.000 0.864 36 T HN 0.204 nan 8.240 nan 0.000 0.444 37 F N 0.687 120.586 119.950 -0.085 0.000 2.743 37 F HA 0.378 4.851 4.527 -0.090 0.000 0.297 37 F C 2.350 178.076 175.800 -0.124 0.000 1.131 37 F CA 0.031 57.968 58.000 -0.104 0.000 1.426 37 F CB -0.199 38.696 39.000 -0.176 0.000 1.116 37 F HN 0.092 nan 8.300 nan 0.000 0.583 38 A N 0.439 123.210 122.820 -0.082 0.000 2.119 38 A HA 0.398 4.667 4.320 -0.085 0.000 0.216 38 A C 1.488 179.021 177.584 -0.085 0.000 1.152 38 A CA 0.550 52.532 52.037 -0.093 0.000 0.708 38 A CB -0.792 18.148 19.000 -0.100 0.000 0.805 38 A HN 0.148 nan 8.150 nan 0.000 0.460 39 A N 1.103 123.854 122.820 -0.115 0.000 2.351 39 A HA 0.550 4.819 4.320 -0.085 0.000 0.257 39 A C -2.129 175.315 177.584 -0.234 0.000 1.087 39 A CA -1.425 50.388 52.037 -0.373 0.000 0.798 39 A CB -0.134 18.646 19.000 -0.367 0.000 1.033 39 A HN 0.280 nan 8.150 nan 0.000 0.488 40 P HA 0.241 nan 4.420 nan 0.000 0.270 40 P C -0.168 177.215 177.300 0.138 0.000 1.223 40 P CA 0.124 63.160 63.100 -0.107 0.000 0.785 40 P CB 0.505 32.122 31.700 -0.139 0.000 0.923 41 A N 1.197 124.052 122.820 0.058 0.000 2.371 41 A HA 0.470 4.739 4.320 -0.085 0.000 0.257 41 A C 0.364 177.913 177.584 -0.060 0.000 1.089 41 A CA 0.105 52.166 52.037 0.041 0.000 0.794 41 A CB -0.155 18.832 19.000 -0.023 0.000 1.029 41 A HN 0.549 nan 8.150 nan 0.000 0.488 42 T N 0.246 114.722 114.554 -0.130 0.000 2.848 42 T HA 0.511 4.810 4.350 -0.085 0.000 0.285 42 T C 0.822 175.374 174.700 -0.246 0.000 0.995 42 T CA 0.157 62.090 62.100 -0.278 0.000 0.970 42 T CB 1.238 69.724 68.868 -0.636 0.000 0.976 42 T HN 1.190 nan 8.240 nan 0.000 0.441 43 A N 3.455 126.104 122.820 -0.285 0.000 2.119 43 A HA 0.333 4.602 4.320 -0.085 0.000 0.217 43 A C 2.373 179.636 177.584 -0.536 0.000 1.153 43 A CA 1.449 53.282 52.037 -0.340 0.000 0.692 43 A CB -0.774 18.063 19.000 -0.273 0.000 0.799 43 A HN 1.111 nan 8.150 nan 0.000 0.458 44 A N -0.610 121.677 122.820 -0.888 0.000 2.070 44 A HA -0.036 4.233 4.320 -0.085 0.000 0.220 44 A C 2.333 179.748 177.584 -0.282 0.000 1.159 44 A CA 1.910 53.534 52.037 -0.689 0.000 0.656 44 A CB -0.511 18.158 19.000 -0.551 0.000 0.800 44 A HN 0.556 nan 8.150 nan 0.000 0.453 45 S N -0.497 115.072 115.700 -0.219 0.000 2.371 45 S HA -0.115 4.305 4.470 -0.085 0.000 0.219 45 S C 2.223 176.788 174.600 -0.058 0.000 1.040 45 S CA 1.882 60.019 58.200 -0.106 0.000 0.958 45 S CB -0.696 62.468 63.200 -0.060 0.000 0.860 45 S HN 0.748 nan 8.310 nan 0.000 0.487 46 T N 0.724 115.262 114.554 -0.026 0.000 2.915 46 T HA 0.001 4.300 4.350 -0.085 0.000 0.269 46 T C 1.738 176.548 174.700 0.184 0.000 1.071 46 T CA 1.017 63.164 62.100 0.078 0.000 1.132 46 T CB -0.579 68.409 68.868 0.200 0.000 0.878 46 T HN 0.248 nan 8.240 nan 0.000 0.479 47 L N 0.991 122.305 121.223 0.151 0.000 2.131 47 L HA 0.101 4.391 4.340 -0.085 0.000 0.210 47 L C 2.774 179.709 176.870 0.108 0.000 1.092 47 L CA 0.737 55.693 54.840 0.194 0.000 0.759 47 L CB -1.224 40.851 42.059 0.027 0.000 0.903 47 L HN 0.589 nan 8.230 nan 0.000 0.435 48 C N -1.031 118.286 119.300 0.027 0.000 2.446 48 C HA -0.137 4.272 4.460 -0.085 0.000 0.277 48 C C 2.723 177.718 174.990 0.008 0.000 1.275 48 C CA 0.710 59.730 59.018 0.004 0.000 1.727 48 C CB -0.937 26.782 27.740 -0.034 0.000 2.010 48 C HN 0.551 nan 8.230 nan 0.000 0.486 49 L N 1.173 122.395 121.223 -0.002 0.000 2.027 49 L HA -0.030 4.259 4.340 -0.085 0.000 0.206 49 L C 3.088 179.963 176.870 0.008 0.000 1.074 49 L CA 1.623 56.449 54.840 -0.022 0.000 0.745 49 L CB -1.053 40.968 42.059 -0.062 0.000 0.898 49 L HN 0.435 nan 8.230 nan 0.000 0.433 50 A N 0.466 123.316 122.820 0.049 0.000 1.865 50 A HA -0.208 4.061 4.320 -0.085 0.000 0.217 50 A C 2.579 180.202 177.584 0.066 0.000 1.191 50 A CA 1.944 54.028 52.037 0.077 0.000 0.623 50 A CB -0.893 18.213 19.000 0.177 0.000 0.826 50 A HN 0.389 nan 8.150 nan 0.000 0.444 51 A N -1.052 121.817 122.820 0.083 0.000 1.917 51 A HA -0.268 4.001 4.320 -0.085 0.000 0.219 51 A C 2.422 180.018 177.584 0.020 0.000 1.182 51 A CA 1.964 54.021 52.037 0.034 0.000 0.633 51 A CB -1.544 17.485 19.000 0.048 0.000 0.819 51 A HN 0.828 nan 8.150 nan 0.000 0.448 52 C N -0.551 118.763 119.300 0.023 0.000 2.418 52 C HA -0.166 4.244 4.460 -0.085 0.000 0.280 52 C C 2.538 177.541 174.990 0.020 0.000 1.223 52 C CA 1.748 60.776 59.018 0.017 0.000 1.736 52 C CB -1.437 26.305 27.740 0.003 0.000 2.056 52 C HN 0.729 nan 8.230 nan 0.000 0.459 53 E N -0.306 119.903 120.200 0.015 0.000 2.065 53 E HA -0.306 3.993 4.350 -0.085 0.000 0.201 53 E C 1.935 178.545 176.600 0.017 0.000 1.016 53 E CA 1.821 58.229 56.400 0.014 0.000 0.818 53 E CB -0.437 29.272 29.700 0.015 0.000 0.749 53 E HN 0.638 nan 8.360 nan 0.000 0.453 54 L N 0.633 121.863 121.223 0.011 0.000 2.081 54 L HA -0.182 4.107 4.340 -0.085 0.000 0.212 54 L C 2.347 179.282 176.870 0.108 0.000 1.080 54 L CA 1.741 56.597 54.840 0.027 0.000 0.754 54 L CB -0.373 41.657 42.059 -0.047 0.000 0.893 54 L HN 0.180 nan 8.230 nan 0.000 0.433 55 V N -3.898 116.081 119.914 0.108 0.000 3.235 55 V HA 0.523 4.592 4.120 -0.085 0.000 0.259 55 V C 1.415 177.558 176.094 0.082 0.000 1.133 55 V CA 0.971 63.358 62.300 0.144 0.000 1.128 55 V CB -0.028 31.883 31.823 0.146 0.000 0.757 55 V HN 0.581 nan 8.190 nan 0.000 0.469 56 G N -0.369 108.464 108.800 0.055 0.000 3.620 56 G HA2 0.158 4.067 3.960 -0.085 0.000 0.112 56 G HA3 0.158 4.067 3.960 -0.085 0.000 0.112 56 G C 0.810 175.723 174.900 0.023 0.000 2.274 56 G CA 0.220 45.341 45.100 0.035 0.000 1.052 56 G HN 1.170 nan 8.290 nan 0.000 0.298 57 G N 0.934 109.747 108.800 0.021 0.000 3.515 57 G HA2 0.311 4.220 3.960 -0.085 0.000 0.293 57 G HA3 0.311 4.220 3.960 -0.085 0.000 0.293 57 G C 0.009 174.913 174.900 0.008 0.000 1.296 57 G CA 1.087 46.195 45.100 0.013 0.000 0.980 57 G HN 1.342 nan 8.290 nan 0.000 0.661 58 D N -2.822 117.579 120.400 0.002 0.000 2.256 58 D HA 0.354 4.944 4.640 -0.085 0.000 0.246 58 D C 1.430 177.723 176.300 -0.011 0.000 1.042 58 D CA -0.785 53.214 54.000 -0.002 0.000 0.841 58 D CB 1.291 42.091 40.800 -0.001 0.000 1.223 58 D HN 0.591 nan 8.370 nan 0.000 0.470 59 R N 2.029 122.520 120.500 -0.016 0.000 2.174 59 R HA -0.314 3.976 4.340 -0.085 0.000 0.253 59 R C 1.483 177.753 176.300 -0.050 0.000 1.165 59 R CA 2.216 58.296 56.100 -0.033 0.000 0.984 59 R CB -0.864 29.412 30.300 -0.040 0.000 0.873 59 R HN 0.505 nan 8.270 nan 0.000 0.456 60 S N -0.032 115.646 115.700 -0.036 0.000 2.419 60 S HA -0.215 4.204 4.470 -0.085 0.000 0.233 60 S C 1.981 176.554 174.600 -0.046 0.000 1.016 60 S CA 1.276 59.453 58.200 -0.039 0.000 0.974 60 S CB -0.192 63.002 63.200 -0.009 0.000 0.786 60 S HN 0.624 nan 8.310 nan 0.000 0.492 61 Q N 0.385 120.166 119.800 -0.032 0.000 2.226 61 Q HA 0.102 4.391 4.340 -0.085 0.000 0.204 61 Q C 1.992 177.965 176.000 -0.045 0.000 0.975 61 Q CA 1.340 57.127 55.803 -0.027 0.000 0.866 61 Q CB -0.281 28.449 28.738 -0.012 0.000 0.915 61 Q HN 0.828 nan 8.270 nan 0.000 0.440 62 A N -0.802 121.980 122.820 -0.063 0.000 2.390 62 A HA 0.070 4.340 4.320 -0.085 0.000 0.232 62 A C 1.501 178.996 177.584 -0.148 0.000 1.233 62 A CA -0.147 51.842 52.037 -0.080 0.000 0.907 62 A CB -0.004 18.963 19.000 -0.055 0.000 0.967 62 A HN 0.274 nan 8.150 nan 0.000 0.512 63 M N 0.750 120.223 119.600 -0.212 0.000 2.067 63 M HA -0.065 4.365 4.480 -0.085 0.000 0.260 63 M C 2.153 178.143 176.300 -0.516 0.000 1.069 63 M CA 2.040 57.095 55.300 -0.408 0.000 1.117 63 M CB -0.759 31.520 32.600 -0.535 0.000 1.334 63 M HN 0.400 nan 8.290 nan 0.000 0.407 64 A N -0.274 122.314 122.820 -0.387 0.000 1.917 64 A HA -0.089 4.180 4.320 -0.085 0.000 0.219 64 A C 2.380 179.870 177.584 -0.157 0.000 1.182 64 A CA 2.576 54.480 52.037 -0.222 0.000 0.633 64 A CB -1.548 17.417 19.000 -0.057 0.000 0.819 64 A HN 0.685 nan 8.150 nan 0.000 0.448 65 A N -0.393 122.349 122.820 -0.130 0.000 1.898 65 A HA 0.204 4.473 4.320 -0.085 0.000 0.216 65 A C 2.528 180.050 177.584 -0.104 0.000 1.181 65 A CA 2.037 54.019 52.037 -0.092 0.000 0.620 65 A CB -1.057 17.907 19.000 -0.059 0.000 0.819 65 A HN 1.123 nan 8.150 nan 0.000 0.442 66 A N -0.048 122.695 122.820 -0.129 0.000 1.908 66 A HA 0.116 4.385 4.320 -0.085 0.000 0.218 66 A C 2.492 180.029 177.584 -0.078 0.000 1.181 66 A CA 2.204 54.176 52.037 -0.108 0.000 0.627 66 A CB -0.996 17.926 19.000 -0.130 0.000 0.818 66 A HN 1.063 nan 8.150 nan 0.000 0.445 67 A N -0.291 122.464 122.820 -0.109 0.000 1.930 67 A HA 0.196 4.465 4.320 -0.085 0.000 0.217 67 A C 2.485 180.071 177.584 0.003 0.000 1.175 67 A CA 1.972 54.012 52.037 0.006 0.000 0.627 67 A CB -0.931 18.136 19.000 0.112 0.000 0.815 67 A HN 1.042 nan 8.150 nan 0.000 0.443 68 A N -0.008 122.764 122.820 -0.079 0.000 1.930 68 A HA -0.051 4.219 4.320 -0.085 0.000 0.217 68 A C 2.096 179.596 177.584 -0.141 0.000 1.175 68 A CA 1.448 53.391 52.037 -0.157 0.000 0.627 68 A CB -0.583 18.286 19.000 -0.218 0.000 0.815 68 A HN 0.497 nan 8.150 nan 0.000 0.443 69 I N -1.335 119.182 120.570 -0.089 0.000 2.179 69 I HA -0.273 3.847 4.170 -0.085 0.000 0.242 69 I C 2.519 178.616 176.117 -0.034 0.000 1.088 69 I CA 1.855 63.114 61.300 -0.069 0.000 1.357 69 I CB -0.522 37.438 38.000 -0.066 0.000 1.051 69 I HN 0.553 nan 8.210 nan 0.000 0.409 70 H N 1.338 120.372 119.070 -0.061 0.000 2.352 70 H HA -0.144 4.358 4.556 -0.090 0.000 0.299 70 H C 2.103 177.447 175.328 0.027 0.000 1.097 70 H CA 1.784 57.826 56.048 -0.010 0.000 1.311 70 H CB -0.137 29.603 29.762 -0.037 0.000 1.377 70 H HN 0.195 nan 8.280 nan 0.000 0.504 71 L N -0.822 120.331 121.223 -0.117 0.000 2.093 71 L HA -0.133 4.156 4.340 -0.085 0.000 0.208 71 L C 2.513 179.270 176.870 -0.189 0.000 1.085 71 L CA 0.917 55.666 54.840 -0.151 0.000 0.755 71 L CB -0.316 41.717 42.059 -0.043 0.000 0.904 71 L HN 0.202 nan 8.230 nan 0.000 0.435 72 V N -0.478 119.338 119.914 -0.163 0.000 2.427 72 V HA -0.294 3.775 4.120 -0.085 0.000 0.248 72 V C 2.454 178.481 176.094 -0.111 0.000 1.051 72 V CA 2.092 64.306 62.300 -0.143 0.000 1.048 72 V CB -0.690 31.054 31.823 -0.131 0.000 0.666 72 V HN 0.587 nan 8.190 nan 0.000 0.456 73 H N 0.831 119.782 119.070 -0.198 0.000 2.357 73 H HA -0.033 4.474 4.556 -0.081 0.000 0.301 73 H C 2.090 177.308 175.328 -0.183 0.000 1.082 73 H CA 1.911 57.860 56.048 -0.166 0.000 1.342 73 H CB -0.236 29.431 29.762 -0.158 0.000 1.389 73 H HN 0.299 nan 8.280 nan 0.000 0.511 74 A N 1.353 123.848 122.820 -0.542 0.000 1.908 74 A HA -0.107 4.162 4.320 -0.085 0.000 0.218 74 A C 2.662 180.072 177.584 -0.290 0.000 1.181 74 A CA 1.872 53.601 52.037 -0.513 0.000 0.627 74 A CB -1.492 17.232 19.000 -0.461 0.000 0.818 74 A HN 0.692 nan 8.150 nan 0.000 0.445 75 A N -0.289 122.369 122.820 -0.270 0.000 1.933 75 A HA 0.157 4.426 4.320 -0.085 0.000 0.218 75 A C 2.467 179.842 177.584 -0.349 0.000 1.175 75 A CA 2.087 53.940 52.037 -0.307 0.000 0.628 75 A CB -0.914 17.908 19.000 -0.297 0.000 0.814 75 A HN 1.080 nan 8.150 nan 0.000 0.444 76 A N -1.872 120.813 122.820 -0.226 0.000 1.968 76 A HA -0.027 4.242 4.320 -0.085 0.000 0.217 76 A C 2.096 179.651 177.584 -0.049 0.000 1.169 76 A CA 1.491 53.452 52.037 -0.126 0.000 0.638 76 A CB -0.664 18.287 19.000 -0.082 0.000 0.812 76 A HN 0.710 nan 8.150 nan 0.000 0.446 77 Y N 0.323 120.496 120.300 -0.211 0.000 2.220 77 Y HA -0.114 4.387 4.550 -0.081 0.000 0.291 77 Y C 2.273 178.221 175.900 0.079 0.000 1.129 77 Y CA 1.734 59.785 58.100 -0.081 0.000 1.161 77 Y CB -0.222 38.102 38.460 -0.227 0.000 0.997 77 Y HN 0.056 nan 8.280 nan 0.000 0.522 78 V N 0.357 120.315 119.914 0.073 0.000 2.295 78 V HA -0.361 3.708 4.120 -0.085 0.000 0.246 78 V C 2.166 178.356 176.094 0.160 0.000 1.049 78 V CA 2.556 64.914 62.300 0.096 0.000 1.024 78 V CB -0.827 31.046 31.823 0.083 0.000 0.648 78 V HN 0.548 nan 8.190 nan 0.000 0.447 79 H N 0.195 119.249 119.070 -0.027 0.000 2.389 79 H HA -0.144 4.363 4.556 -0.082 0.000 0.299 79 H C 2.354 177.630 175.328 -0.086 0.000 1.081 79 H CA 1.309 57.334 56.048 -0.038 0.000 1.345 79 H CB 0.188 29.927 29.762 -0.038 0.000 1.393 79 H HN 0.683 nan 8.280 nan 0.000 0.520 80 E N 0.565 120.743 120.200 -0.038 0.000 2.347 80 E HA -0.135 4.164 4.350 -0.085 0.000 0.196 80 E C 0.892 177.266 176.600 -0.377 0.000 1.008 80 E CA 0.964 57.238 56.400 -0.210 0.000 0.852 80 E CB 0.006 29.535 29.700 -0.285 0.000 0.783 80 E HN 0.599 nan 8.360 nan 0.000 0.505 81 H N 0.290 119.289 119.070 -0.118 0.000 2.520 81 H HA 0.255 4.760 4.556 -0.086 0.000 0.284 81 H C 0.107 175.497 175.328 0.104 0.000 1.037 81 H CA -0.252 55.764 56.048 -0.053 0.000 1.168 81 H CB 0.266 29.918 29.762 -0.184 0.000 1.497 81 H HN 0.168 nan 8.280 nan 0.000 0.547 82 L N 3.054 124.342 121.223 0.108 0.000 2.462 82 L HA 0.090 4.379 4.340 -0.085 0.000 0.272 82 L C -1.888 174.974 176.870 -0.014 0.000 1.166 82 L CA -1.498 53.379 54.840 0.062 0.000 0.880 82 L CB 0.609 42.666 42.059 -0.005 0.000 1.142 82 L HN -0.116 nan 8.230 nan 0.000 0.473 83 P HA 0.078 nan 4.420 nan 0.000 0.263 83 P C -0.881 176.379 177.300 -0.066 0.000 1.247 83 P CA 0.307 63.342 63.100 -0.108 0.000 0.876 83 P CB 0.140 31.733 31.700 -0.177 0.000 0.928 84 L N 3.280 124.474 121.223 -0.048 0.000 2.262 84 L HA 0.191 4.480 4.340 -0.085 0.000 0.288 84 L C 2.045 178.895 176.870 -0.034 0.000 1.035 84 L CA -0.382 54.433 54.840 -0.042 0.000 0.820 84 L CB 1.146 43.183 42.059 -0.037 0.000 1.204 84 L HN 0.370 nan 8.230 nan 0.000 0.424 85 T N -0.957 113.577 114.554 -0.034 0.000 2.620 85 T HA -0.276 4.023 4.350 -0.085 0.000 0.267 85 T C 1.249 175.936 174.700 -0.021 0.000 1.044 85 T CA 1.826 63.910 62.100 -0.027 0.000 1.161 85 T CB -0.309 68.544 68.868 -0.025 0.000 0.862 85 T HN 0.731 nan 8.240 nan 0.000 0.438 86 D N 1.895 122.283 120.400 -0.020 0.000 2.390 86 D HA 0.140 4.729 4.640 -0.085 0.000 0.235 86 D C 1.455 177.748 176.300 -0.012 0.000 1.040 86 D CA 0.651 54.642 54.000 -0.015 0.000 0.923 86 D CB -1.388 39.404 40.800 -0.014 0.000 0.886 86 D HN 0.899 nan 8.370 nan 0.000 0.532 87 G N 0.172 108.964 108.800 -0.014 0.000 2.356 87 G HA2 -0.354 3.556 3.960 -0.085 0.000 0.296 87 G HA3 -0.354 3.556 3.960 -0.085 0.000 0.296 87 G C 0.823 175.718 174.900 -0.008 0.000 1.022 87 G CA 0.761 45.855 45.100 -0.010 0.000 0.961 87 G HN 0.485 nan 8.290 nan 0.000 0.510 88 S N -0.391 115.303 115.700 -0.009 0.000 2.406 88 S HA 0.056 4.475 4.470 -0.085 0.000 0.224 88 S C 1.607 176.206 174.600 -0.001 0.000 1.030 88 S CA 1.095 59.293 58.200 -0.003 0.000 0.958 88 S CB -0.030 63.167 63.200 -0.004 0.000 0.811 88 S HN 0.961 nan 8.310 nan 0.000 0.489 89 R N 2.117 122.612 120.500 -0.008 0.000 2.198 89 R HA 0.417 4.706 4.340 -0.085 0.000 0.339 89 R C -2.778 173.517 176.300 -0.009 0.000 1.020 89 R CA -1.821 54.273 56.100 -0.010 0.000 0.864 89 R CB 0.156 30.442 30.300 -0.022 0.000 1.105 89 R HN 0.074 nan 8.270 nan 0.000 0.463 90 P HA -0.140 nan 4.420 nan 0.000 0.235 90 P C 0.153 177.454 177.300 0.001 0.000 1.068 90 P CA 0.198 63.296 63.100 -0.004 0.000 0.934 90 P CB -0.033 31.664 31.700 -0.004 0.000 0.863 91 V N 3.793 123.708 119.914 0.003 0.000 2.906 91 V HA -0.178 3.891 4.120 -0.085 0.000 0.265 91 V C 1.183 177.289 176.094 0.020 0.000 0.954 91 V CA 1.143 63.449 62.300 0.010 0.000 1.161 91 V CB -1.340 30.488 31.823 0.009 0.000 0.849 91 V HN 0.503 nan 8.190 nan 0.000 0.460 92 S N 5.464 121.181 115.700 0.027 0.000 2.528 92 S HA 0.115 4.534 4.470 -0.085 0.000 0.277 92 S C 1.383 176.020 174.600 0.063 0.000 1.297 92 S CA -0.592 57.634 58.200 0.043 0.000 1.052 92 S CB 1.139 64.363 63.200 0.040 0.000 0.917 92 S HN 0.795 nan 8.310 nan 0.000 0.492 93 K N 4.168 124.604 120.400 0.059 0.000 2.127 93 K HA -0.155 4.114 4.320 -0.085 0.000 0.208 93 K C -1.045 175.602 176.600 0.078 0.000 1.047 93 K CA 1.747 58.070 56.287 0.060 0.000 0.927 93 K CB -1.580 30.951 32.500 0.052 0.000 0.716 93 K HN 0.411 nan 8.250 nan 0.000 0.450 94 P HA -0.268 nan 4.420 nan 0.000 0.223 94 P C 0.101 177.461 177.300 0.100 0.000 1.073 94 P CA 2.964 66.142 63.100 0.130 0.000 1.008 94 P CB -0.340 31.506 31.700 0.243 0.000 0.760 95 A N -2.055 120.840 122.820 0.125 0.000 2.745 95 A HA -0.218 4.052 4.320 -0.085 0.000 0.296 95 A C 0.680 178.326 177.584 0.102 0.000 1.500 95 A CA 0.730 52.838 52.037 0.119 0.000 0.766 95 A CB -2.625 16.424 19.000 0.081 0.000 1.030 95 A HN 0.495 nan 8.150 nan 0.000 0.489 96 I N -2.992 117.611 120.570 0.055 0.000 3.246 96 I HA 0.292 4.411 4.170 -0.085 0.000 0.280 96 I C 0.680 176.771 176.117 -0.043 0.000 1.239 96 I CA -0.533 60.723 61.300 -0.072 0.000 1.336 96 I CB 0.385 38.199 38.000 -0.310 0.000 1.383 96 I HN 0.403 nan 8.210 nan 0.000 0.617 97 Q N 2.643 122.395 119.800 -0.080 0.000 2.340 97 Q HA 0.291 4.580 4.340 -0.085 0.000 0.249 97 Q C -0.841 175.038 176.000 -0.201 0.000 0.957 97 Q CA 0.183 55.971 55.803 -0.025 0.000 0.882 97 Q CB 0.766 29.509 28.738 0.009 0.000 1.235 97 Q HN 0.656 nan 8.270 nan 0.000 0.439 98 H N 1.565 120.663 119.070 0.046 0.000 2.970 98 H HA 0.118 4.624 4.556 -0.084 0.000 0.315 98 H C 0.419 175.741 175.328 -0.010 0.000 0.992 98 H CA -0.288 55.795 56.048 0.059 0.000 1.363 98 H CB 1.529 31.324 29.762 0.055 0.000 1.532 98 H HN 0.602 nan 8.280 nan 0.000 0.514 99 K N 2.984 123.384 120.400 -0.000 0.000 2.155 99 K HA -0.019 4.251 4.320 -0.085 0.000 0.203 99 K C -0.415 175.939 176.600 -0.410 0.000 1.052 99 K CA 1.196 57.296 56.287 -0.312 0.000 0.948 99 K CB 0.434 32.501 32.500 -0.721 0.000 0.728 99 K HN 0.334 nan 8.250 nan 0.000 0.448 100 Y N -0.534 119.781 120.300 0.025 0.000 2.587 100 Y HA 0.459 4.959 4.550 -0.085 0.000 0.337 100 Y C 0.847 176.782 175.900 0.058 0.000 1.065 100 Y CA -1.115 57.002 58.100 0.029 0.000 1.126 100 Y CB 1.287 39.763 38.460 0.026 0.000 1.279 100 Y HN -0.033 nan 8.280 nan 0.000 0.489 101 G N 0.834 109.750 108.800 0.193 0.000 2.667 101 G HA2 0.224 4.133 3.960 -0.085 0.000 0.250 101 G HA3 0.224 4.133 3.960 -0.085 0.000 0.250 101 G C -1.973 172.983 174.900 0.094 0.000 1.212 101 G CA -1.092 44.068 45.100 0.099 0.000 0.874 101 G HN 0.435 nan 8.290 nan 0.000 0.561 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 1.710 179.023 177.300 0.022 0.000 1.150 102 P CA 1.591 64.701 63.100 0.018 0.000 0.843 102 P CB 0.100 31.784 31.700 -0.027 0.000 0.787 103 N N -0.550 118.159 118.700 0.015 0.000 2.106 103 N HA -0.107 4.582 4.740 -0.085 0.000 0.188 103 N C 1.536 177.051 175.510 0.008 0.000 1.029 103 N CA 1.440 54.492 53.050 0.004 0.000 0.848 103 N CB -1.648 36.840 38.487 0.000 0.000 1.007 103 N HN 0.018 nan 8.380 nan 0.000 0.423 104 V N 1.160 121.086 119.914 0.020 0.000 2.490 104 V HA -0.147 3.923 4.120 -0.085 0.000 0.250 104 V C 2.326 178.406 176.094 -0.022 0.000 1.061 104 V CA 1.675 63.966 62.300 -0.016 0.000 1.064 104 V CB -0.605 31.213 31.823 -0.009 0.000 0.670 104 V HN 0.352 nan 8.190 nan 0.000 0.461 105 E N -0.252 119.979 120.200 0.052 0.000 2.046 105 E HA -0.191 4.109 4.350 -0.085 0.000 0.190 105 E C 2.145 178.823 176.600 0.130 0.000 0.982 105 E CA 1.154 57.612 56.400 0.097 0.000 0.800 105 E CB -0.217 29.590 29.700 0.178 0.000 0.756 105 E HN 0.433 nan 8.360 nan 0.000 0.449 106 L N 1.441 122.717 121.223 0.089 0.000 1.971 106 L HA -0.234 4.055 4.340 -0.085 0.000 0.215 106 L C 2.149 179.120 176.870 0.168 0.000 1.072 106 L CA 1.767 56.645 54.840 0.063 0.000 0.758 106 L CB -0.503 41.521 42.059 -0.059 0.000 0.889 106 L HN 0.104 nan 8.230 nan 0.000 0.433 107 L N -1.251 120.006 121.223 0.055 0.000 2.046 107 L HA -0.205 4.084 4.340 -0.085 0.000 0.208 107 L C 2.378 179.248 176.870 -0.000 0.000 1.077 107 L CA 1.754 56.608 54.840 0.023 0.000 0.747 107 L CB -1.119 40.928 42.059 -0.021 0.000 0.896 107 L HN 0.324 nan 8.230 nan 0.000 0.432 108 T N -0.249 114.287 114.554 -0.031 0.000 2.788 108 T HA -0.130 4.170 4.350 -0.085 0.000 0.268 108 T C 1.868 176.528 174.700 -0.065 0.000 1.044 108 T CA 1.278 63.326 62.100 -0.086 0.000 1.139 108 T CB -0.550 68.241 68.868 -0.128 0.000 0.867 108 T HN 0.577 nan 8.240 nan 0.000 0.454 109 G N 1.844 110.634 108.800 -0.016 0.000 2.459 109 G HA2 -0.252 3.658 3.960 -0.085 0.000 0.217 109 G HA3 -0.252 3.658 3.960 -0.085 0.000 0.217 109 G C 1.272 176.096 174.900 -0.128 0.000 1.183 109 G CA 1.027 46.018 45.100 -0.182 0.000 0.776 109 G HN 0.383 nan 8.290 nan 0.000 0.552 110 D N 0.449 120.868 120.400 0.032 0.000 2.263 110 D HA -0.035 4.554 4.640 -0.085 0.000 0.208 110 D C 2.500 178.805 176.300 0.007 0.000 0.971 110 D CA 1.169 55.197 54.000 0.045 0.000 0.867 110 D CB -0.419 40.427 40.800 0.077 0.000 0.929 110 D HN 0.377 nan 8.370 nan 0.000 0.492 111 G N -0.258 108.525 108.800 -0.029 0.000 2.744 111 G HA2 -0.046 3.863 3.960 -0.085 0.000 0.211 111 G HA3 -0.046 3.863 3.960 -0.085 0.000 0.211 111 G C 1.461 176.351 174.900 -0.015 0.000 1.146 111 G CA -0.156 44.921 45.100 -0.038 0.000 0.787 111 G HN 0.111 nan 8.290 nan 0.000 0.534 112 I N 1.046 121.592 120.570 -0.039 0.000 2.406 112 I HA -0.010 4.109 4.170 -0.085 0.000 0.249 112 I C 2.837 178.962 176.117 0.014 0.000 1.122 112 I CA 0.439 61.730 61.300 -0.015 0.000 1.431 112 I CB -0.606 37.342 38.000 -0.088 0.000 1.087 112 I HN -0.003 nan 8.210 nan 0.000 0.424 113 V N 2.905 122.801 119.914 -0.029 0.000 2.295 113 V HA -0.158 3.911 4.120 -0.085 0.000 0.246 113 V C -0.251 175.847 176.094 0.007 0.000 1.049 113 V CA 2.114 64.384 62.300 -0.050 0.000 1.024 113 V CB -2.046 29.777 31.823 -0.000 0.000 0.648 113 V HN 0.274 nan 8.190 nan 0.000 0.447 114 P HA -0.187 nan 4.420 nan 0.000 0.219 114 P C 1.761 179.185 177.300 0.207 0.000 1.150 114 P CA 1.449 64.699 63.100 0.250 0.000 0.814 114 P CB -0.172 31.647 31.700 0.198 0.000 0.787 115 F N 1.416 121.370 119.950 0.006 0.000 2.161 115 F HA -0.138 4.343 4.527 -0.077 0.000 0.300 115 F C 2.345 178.126 175.800 -0.031 0.000 1.089 115 F CA 1.468 59.472 58.000 0.007 0.000 1.282 115 F CB -0.612 38.387 39.000 -0.001 0.000 1.010 115 F HN -0.072 nan 8.300 nan 0.000 0.485 116 G N -0.186 108.515 108.800 -0.165 0.000 2.440 116 G HA2 -0.298 3.612 3.960 -0.085 0.000 0.218 116 G HA3 -0.298 3.612 3.960 -0.085 0.000 0.218 116 G C 1.340 176.013 174.900 -0.379 0.000 1.154 116 G CA 0.958 45.837 45.100 -0.368 0.000 0.767 116 G HN 0.361 nan 8.290 nan 0.000 0.552 117 F N 0.765 120.686 119.950 -0.049 0.000 2.325 117 F HA 0.149 4.628 4.527 -0.080 0.000 0.299 117 F C 2.436 178.199 175.800 -0.062 0.000 1.090 117 F CA 0.825 58.799 58.000 -0.042 0.000 1.392 117 F CB -0.310 38.682 39.000 -0.014 0.000 1.053 117 F HN 0.222 nan 8.300 nan 0.000 0.521 118 E N 0.834 121.065 120.200 0.051 0.000 2.031 118 E HA -0.189 4.111 4.350 -0.085 0.000 0.193 118 E C 2.260 178.799 176.600 -0.102 0.000 0.994 118 E CA 1.242 57.633 56.400 -0.016 0.000 0.800 118 E CB -0.248 29.436 29.700 -0.026 0.000 0.752 118 E HN 0.347 nan 8.360 nan 0.000 0.447 119 L N 0.706 121.768 121.223 -0.267 0.000 2.042 119 L HA -0.245 4.045 4.340 -0.085 0.000 0.210 119 L C 2.675 179.513 176.870 -0.054 0.000 1.076 119 L CA 0.955 55.681 54.840 -0.191 0.000 0.749 119 L CB -0.492 41.429 42.059 -0.231 0.000 0.893 119 L HN 0.251 nan 8.230 nan 0.000 0.432 120 L N -0.309 120.891 121.223 -0.037 0.000 2.017 120 L HA -0.209 4.080 4.340 -0.085 0.000 0.208 120 L C 2.849 179.740 176.870 0.035 0.000 1.073 120 L CA 1.338 56.188 54.840 0.017 0.000 0.745 120 L CB -0.634 41.465 42.059 0.066 0.000 0.894 120 L HN 0.261 nan 8.230 nan 0.000 0.432 121 A N -0.367 122.481 122.820 0.048 0.000 2.015 121 A HA -0.064 4.205 4.320 -0.085 0.000 0.219 121 A C 2.127 179.727 177.584 0.027 0.000 1.163 121 A CA 1.518 53.580 52.037 0.040 0.000 0.646 121 A CB -0.796 18.233 19.000 0.047 0.000 0.806 121 A HN 0.467 nan 8.150 nan 0.000 0.448 122 G N -0.614 108.197 108.800 0.018 0.000 3.088 122 G HA2 0.189 4.099 3.960 -0.085 0.000 0.217 122 G HA3 0.189 4.099 3.960 -0.085 0.000 0.217 122 G C 1.225 176.140 174.900 0.024 0.000 1.159 122 G CA 0.926 46.038 45.100 0.019 0.000 0.760 122 G HN 0.717 nan 8.290 nan 0.000 0.550 123 S N -0.214 115.502 115.700 0.027 0.000 2.575 123 S HA 0.182 4.602 4.470 -0.085 0.000 0.215 123 S C 0.593 175.210 174.600 0.028 0.000 0.966 123 S CA -0.311 57.911 58.200 0.037 0.000 0.911 123 S CB 0.300 63.523 63.200 0.038 0.000 0.780 123 S HN -0.073 nan 8.310 nan 0.000 0.514 124 V N 3.414 123.343 119.914 0.024 0.000 2.409 124 V HA 0.174 4.243 4.120 -0.085 0.000 0.270 124 V C 0.123 176.229 176.094 0.019 0.000 1.019 124 V CA -0.195 62.117 62.300 0.020 0.000 1.066 124 V CB -0.330 31.504 31.823 0.019 0.000 1.021 124 V HN 0.396 nan 8.190 nan 0.000 0.476 125 D N 7.001 127.412 120.400 0.018 0.000 2.280 125 D HA 0.317 4.906 4.640 -0.085 0.000 0.243 125 D C -1.327 174.982 176.300 0.014 0.000 1.129 125 D CA -2.047 51.963 54.000 0.017 0.000 0.848 125 D CB 1.979 42.789 40.800 0.018 0.000 1.107 125 D HN 0.195 nan 8.370 nan 0.000 0.471 126 P HA -0.170 nan 4.420 nan 0.000 0.218 126 P C 0.504 177.810 177.300 0.010 0.000 1.150 126 P CA 1.242 64.349 63.100 0.011 0.000 0.841 126 P CB 0.169 31.875 31.700 0.011 0.000 0.784 127 A N -1.569 121.258 122.820 0.011 0.000 2.276 127 A HA 0.041 4.310 4.320 -0.085 0.000 0.212 127 A C 0.647 178.237 177.584 0.009 0.000 1.230 127 A CA 0.299 52.342 52.037 0.009 0.000 0.844 127 A CB -0.422 18.584 19.000 0.010 0.000 0.860 127 A HN -0.014 nan 8.150 nan 0.000 0.486 128 R N -0.339 120.167 120.500 0.010 0.000 2.393 128 R HA 0.373 4.663 4.340 -0.085 0.000 0.315 128 R C 0.297 176.603 176.300 0.009 0.000 0.952 128 R CA -0.151 55.955 56.100 0.009 0.000 0.842 128 R CB 0.885 31.191 30.300 0.010 0.000 1.163 128 R HN 0.232 nan 8.270 nan 0.000 0.450 129 T N 1.085 115.644 114.554 0.008 0.000 2.590 129 T HA -0.132 4.167 4.350 -0.085 0.000 0.257 129 T C 0.955 175.660 174.700 0.008 0.000 1.080 129 T CA 1.587 63.691 62.100 0.008 0.000 1.180 129 T CB -0.106 68.766 68.868 0.007 0.000 0.865 129 T HN 0.618 nan 8.240 nan 0.000 0.403 130 D N 1.273 121.678 120.400 0.008 0.000 2.338 130 D HA -0.021 4.568 4.640 -0.085 0.000 0.239 130 D C 0.983 177.289 176.300 0.010 0.000 1.095 130 D CA 0.174 54.179 54.000 0.009 0.000 0.888 130 D CB -0.420 40.386 40.800 0.009 0.000 0.899 130 D HN 0.206 nan 8.370 nan 0.000 0.525 131 D N 1.887 122.292 120.400 0.010 0.000 2.127 131 D HA -0.156 4.433 4.640 -0.085 0.000 0.190 131 D C -0.545 175.762 176.300 0.011 0.000 1.000 131 D CA 1.743 55.749 54.000 0.011 0.000 0.839 131 D CB -0.700 40.107 40.800 0.011 0.000 0.955 131 D HN 0.223 nan 8.370 nan 0.000 0.446 132 P HA -0.099 nan 4.420 nan 0.000 0.220 132 P C 0.494 177.800 177.300 0.010 0.000 1.148 132 P CA 1.256 64.363 63.100 0.011 0.000 0.803 132 P CB 0.093 31.798 31.700 0.009 0.000 0.782 133 D N -0.304 120.102 120.400 0.009 0.000 2.249 133 D HA -0.012 4.577 4.640 -0.085 0.000 0.205 133 D C 2.129 178.436 176.300 0.011 0.000 0.962 133 D CA 0.668 54.673 54.000 0.009 0.000 0.860 133 D CB 0.068 40.873 40.800 0.008 0.000 0.955 133 D HN 0.265 nan 8.370 nan 0.000 0.505 134 R N 0.124 120.631 120.500 0.013 0.000 2.112 134 R HA 0.160 4.449 4.340 -0.085 0.000 0.216 134 R C 2.497 178.807 176.300 0.018 0.000 1.080 134 R CA 0.203 56.312 56.100 0.015 0.000 0.996 134 R CB 0.193 30.501 30.300 0.014 0.000 0.902 134 R HN 0.138 nan 8.270 nan 0.000 0.449 135 I N 0.718 121.299 120.570 0.018 0.000 2.142 135 I HA -0.279 3.840 4.170 -0.085 0.000 0.240 135 I C 2.170 178.306 176.117 0.031 0.000 1.078 135 I CA 0.950 62.264 61.300 0.025 0.000 1.343 135 I CB -0.241 37.773 38.000 0.024 0.000 1.046 135 I HN 0.123 nan 8.210 nan 0.000 0.405 136 L N 1.086 122.322 121.223 0.021 0.000 2.043 136 L HA -0.238 4.051 4.340 -0.085 0.000 0.212 136 L C 2.651 179.530 176.870 0.016 0.000 1.075 136 L CA 1.842 56.691 54.840 0.014 0.000 0.752 136 L CB -0.842 41.220 42.059 0.004 0.000 0.891 136 L HN 0.134 nan 8.230 nan 0.000 0.432 137 R N -1.403 119.107 120.500 0.018 0.000 2.096 137 R HA -0.113 4.177 4.340 -0.085 0.000 0.235 137 R C 2.088 178.405 176.300 0.029 0.000 1.127 137 R CA 1.555 57.666 56.100 0.019 0.000 0.968 137 R CB -0.159 30.151 30.300 0.017 0.000 0.861 137 R HN 0.307 nan 8.270 nan 0.000 0.440 138 V N 0.926 120.861 119.914 0.035 0.000 2.548 138 V HA -0.194 3.875 4.120 -0.085 0.000 0.249 138 V C 2.197 178.340 176.094 0.083 0.000 1.055 138 V CA 1.426 63.753 62.300 0.045 0.000 1.065 138 V CB -0.220 31.623 31.823 0.034 0.000 0.681 138 V HN 0.339 nan 8.190 nan 0.000 0.462 139 I N -0.481 120.147 120.570 0.098 0.000 2.315 139 I HA -0.216 3.903 4.170 -0.085 0.000 0.248 139 I C 2.180 178.367 176.117 0.117 0.000 1.117 139 I CA 1.585 62.988 61.300 0.172 0.000 1.404 139 I CB -0.138 37.918 38.000 0.094 0.000 1.071 139 I HN 0.246 nan 8.210 nan 0.000 0.419 140 I N 0.244 120.842 120.570 0.047 0.000 2.315 140 I HA -0.234 3.886 4.170 -0.085 0.000 0.248 140 I C 2.498 178.642 176.117 0.045 0.000 1.117 140 I CA 1.096 62.410 61.300 0.025 0.000 1.404 140 I CB -0.375 37.629 38.000 0.006 0.000 1.071 140 I HN 0.219 nan 8.210 nan 0.000 0.419 141 E N 1.003 121.233 120.200 0.050 0.000 2.031 141 E HA -0.179 4.121 4.350 -0.085 0.000 0.193 141 E C 2.317 178.954 176.600 0.061 0.000 0.994 141 E CA 1.346 57.772 56.400 0.042 0.000 0.800 141 E CB -0.249 29.470 29.700 0.032 0.000 0.752 141 E HN 0.513 nan 8.360 nan 0.000 0.447 142 I N 1.710 122.338 120.570 0.096 0.000 2.127 142 I HA -0.295 3.824 4.170 -0.085 0.000 0.241 142 I C 2.666 178.889 176.117 0.177 0.000 1.075 142 I CA 1.673 63.042 61.300 0.115 0.000 1.334 142 I CB -0.530 37.537 38.000 0.111 0.000 1.040 142 I HN 0.081 nan 8.210 nan 0.000 0.405 143 S N 0.769 116.637 115.700 0.279 0.000 2.419 143 S HA -0.138 4.281 4.470 -0.085 0.000 0.233 143 S C 2.041 176.702 174.600 0.102 0.000 1.016 143 S CA 0.757 59.104 58.200 0.245 0.000 0.974 143 S CB -0.411 62.842 63.200 0.088 0.000 0.786 143 S HN 0.406 nan 8.310 nan 0.000 0.492 144 R N 1.025 121.564 120.500 0.065 0.000 2.093 144 R HA 0.255 4.545 4.340 -0.085 0.000 0.224 144 R C 2.701 179.016 176.300 0.024 0.000 1.101 144 R CA 1.004 57.123 56.100 0.031 0.000 0.979 144 R CB -0.564 29.747 30.300 0.018 0.000 0.877 144 R HN 0.541 nan 8.270 nan 0.000 0.441 145 A N 0.475 123.312 122.820 0.028 0.000 2.014 145 A HA -0.015 4.254 4.320 -0.085 0.000 0.218 145 A C 2.002 179.591 177.584 0.009 0.000 1.163 145 A CA 1.492 53.535 52.037 0.009 0.000 0.652 145 A CB -0.400 18.605 19.000 0.008 0.000 0.808 145 A HN 0.427 nan 8.150 nan 0.000 0.449 146 G N -0.934 107.885 108.800 0.032 0.000 3.189 146 G HA2 0.423 4.332 3.960 -0.085 0.000 0.225 146 G HA3 0.423 4.332 3.960 -0.085 0.000 0.225 146 G C 0.674 175.591 174.900 0.028 0.000 1.159 146 G CA 0.610 45.725 45.100 0.025 0.000 0.763 146 G HN 0.693 nan 8.290 nan 0.000 0.549 147 G N 0.432 109.248 108.800 0.026 0.000 2.583 147 G HA2 0.495 4.405 3.960 -0.085 0.000 0.280 147 G HA3 0.495 4.405 3.960 -0.085 0.000 0.280 147 G C -0.698 174.203 174.900 0.001 0.000 1.376 147 G CA -0.659 44.452 45.100 0.019 0.000 1.043 147 G HN -0.071 nan 8.290 nan 0.000 0.538 148 P HA -0.100 nan 4.420 nan 0.000 0.219 148 P C 0.763 178.058 177.300 -0.008 0.000 1.146 148 P CA 1.335 64.427 63.100 -0.013 0.000 0.808 148 P CB 0.388 32.078 31.700 -0.018 0.000 0.779 149 E N -0.883 119.314 120.200 -0.005 0.000 2.481 149 E HA 0.179 4.478 4.350 -0.085 0.000 0.198 149 E C 1.328 177.919 176.600 -0.015 0.000 1.027 149 E CA -0.078 56.321 56.400 -0.001 0.000 0.900 149 E CB 0.511 30.213 29.700 0.004 0.000 0.993 149 E HN 0.275 nan 8.360 nan 0.000 0.482 150 G N 0.984 109.770 108.800 -0.024 0.000 3.414 150 G HA2 0.034 3.943 3.960 -0.085 0.000 0.196 150 G HA3 0.034 3.943 3.960 -0.085 0.000 0.196 150 G C 0.935 175.795 174.900 -0.067 0.000 1.486 150 G CA -0.142 44.931 45.100 -0.045 0.000 0.811 150 G HN 0.079 nan 8.290 nan 0.000 0.704 151 M N -0.056 119.507 119.600 -0.062 0.000 2.195 151 M HA -0.007 4.423 4.480 -0.085 0.000 0.260 151 M C 2.297 178.555 176.300 -0.069 0.000 1.066 151 M CA 1.529 56.779 55.300 -0.083 0.000 1.089 151 M CB -0.351 32.214 32.600 -0.059 0.000 1.377 151 M HN 0.356 nan 8.290 nan 0.000 0.411 152 I N -0.374 120.174 120.570 -0.036 0.000 2.315 152 I HA -0.253 3.866 4.170 -0.085 0.000 0.248 152 I C 2.182 178.304 176.117 0.008 0.000 1.117 152 I CA 1.146 62.437 61.300 -0.015 0.000 1.404 152 I CB -0.288 37.705 38.000 -0.011 0.000 1.071 152 I HN 0.316 nan 8.210 nan 0.000 0.419 153 S N 0.605 116.306 115.700 0.001 0.000 2.383 153 S HA -0.091 4.328 4.470 -0.085 0.000 0.227 153 S C 2.117 176.728 174.600 0.019 0.000 1.026 153 S CA 1.207 59.438 58.200 0.050 0.000 0.981 153 S CB -0.591 62.633 63.200 0.039 0.000 0.818 153 S HN 0.633 nan 8.310 nan 0.000 0.472 154 G N 2.060 110.810 108.800 -0.084 0.000 2.421 154 G HA2 -0.148 3.761 3.960 -0.085 0.000 0.216 154 G HA3 -0.148 3.761 3.960 -0.085 0.000 0.216 154 G C 1.309 176.156 174.900 -0.087 0.000 1.171 154 G CA 0.683 45.691 45.100 -0.152 0.000 0.775 154 G HN 0.452 nan 8.290 nan 0.000 0.543 155 L N -0.357 120.832 121.223 -0.057 0.000 2.083 155 L HA -0.065 4.225 4.340 -0.085 0.000 0.209 155 L C 2.623 179.521 176.870 0.046 0.000 1.083 155 L CA 1.416 56.240 54.840 -0.027 0.000 0.752 155 L CB -0.528 41.517 42.059 -0.023 0.000 0.899 155 L HN 0.290 nan 8.230 nan 0.000 0.433 156 H N 0.375 119.432 119.070 -0.022 0.000 2.299 156 H HA -0.055 4.450 4.556 -0.085 0.000 0.302 156 H C 2.292 177.646 175.328 0.043 0.000 1.078 156 H CA 1.453 57.505 56.048 0.007 0.000 1.323 156 H CB 0.156 29.924 29.762 0.010 0.000 1.381 156 H HN -0.065 nan 8.280 nan 0.000 0.498 157 R N 0.736 121.216 120.500 -0.032 0.000 2.189 157 R HA -0.087 4.202 4.340 -0.085 0.000 0.223 157 R C 2.092 178.449 176.300 0.095 0.000 1.092 157 R CA 1.068 57.158 56.100 -0.018 0.000 0.989 157 R CB -0.470 29.834 30.300 0.006 0.000 0.876 157 R HN 0.658 nan 8.270 nan 0.000 0.457 158 E N 1.178 121.407 120.200 0.049 0.000 2.347 158 E HA -0.143 4.156 4.350 -0.085 0.000 0.196 158 E C 0.702 177.342 176.600 0.068 0.000 1.008 158 E CA 0.610 57.061 56.400 0.086 0.000 0.852 158 E CB 0.177 29.891 29.700 0.024 0.000 0.783 158 E HN 0.399 nan 8.360 nan 0.000 0.505 159 E N 0.067 120.277 120.200 0.018 0.000 2.482 159 E HA -0.091 4.208 4.350 -0.085 0.000 0.196 159 E C 0.805 177.400 176.600 -0.008 0.000 1.047 159 E CA 0.446 56.843 56.400 -0.005 0.000 0.869 159 E CB 0.241 29.925 29.700 -0.026 0.000 0.836 159 E HN 0.347 nan 8.360 nan 0.000 0.520 160 E N 0.237 120.449 120.200 0.020 0.000 2.481 160 E HA 0.120 4.419 4.350 -0.085 0.000 0.198 160 E C 0.003 176.535 176.600 -0.113 0.000 1.027 160 E CA -0.132 56.248 56.400 -0.033 0.000 0.900 160 E CB 0.545 30.246 29.700 0.002 0.000 0.993 160 E HN 0.181 nan 8.360 nan 0.000 0.482 161 I N 2.354 122.915 120.570 -0.014 0.000 2.363 161 I HA 0.025 4.144 4.170 -0.085 0.000 0.292 161 I C -0.252 175.838 176.117 -0.046 0.000 1.075 161 I CA -0.262 61.015 61.300 -0.039 0.000 1.333 161 I CB 0.945 38.999 38.000 0.090 0.000 1.415 161 I HN -0.148 nan 8.210 nan 0.000 0.502 162 V N 7.931 127.791 119.914 -0.090 0.000 2.258 162 V HA 0.009 4.078 4.120 -0.085 0.000 0.258 162 V C 1.090 177.164 176.094 -0.035 0.000 1.121 162 V CA -0.178 62.087 62.300 -0.058 0.000 0.942 162 V CB 0.184 31.960 31.823 -0.079 0.000 1.170 162 V HN 0.980 nan 8.190 nan 0.000 0.487 163 D N 4.571 124.977 120.400 0.010 0.000 4.542 163 D HA -0.330 4.259 4.640 -0.085 0.000 0.406 163 D C 1.203 177.541 176.300 0.063 0.000 1.577 163 D CA 2.450 56.489 54.000 0.064 0.000 1.224 163 D CB -0.681 40.170 40.800 0.085 0.000 0.445 163 D HN 0.724 nan 8.370 nan 0.000 0.966 164 G N -0.944 107.850 108.800 -0.011 0.000 4.165 164 G HA2 0.199 4.109 3.960 -0.085 0.000 0.287 164 G HA3 0.199 4.109 3.960 -0.085 0.000 0.287 164 G C 0.584 175.378 174.900 -0.177 0.000 1.019 164 G CA 0.074 45.049 45.100 -0.209 0.000 0.806 164 G HN 0.349 nan 8.290 nan 0.000 0.447 165 N N 0.258 118.887 118.700 -0.119 0.000 2.171 165 N HA 0.094 4.783 4.740 -0.085 0.000 0.212 165 N C -0.182 175.249 175.510 -0.131 0.000 1.184 165 N CA 0.066 53.052 53.050 -0.107 0.000 0.888 165 N CB 1.439 39.878 38.487 -0.081 0.000 1.038 165 N HN -0.013 nan 8.380 nan 0.000 0.517 166 T N 1.122 115.589 114.554 -0.146 0.000 2.794 166 T HA 0.264 4.564 4.350 -0.085 0.000 0.280 166 T C 0.524 175.166 174.700 -0.097 0.000 0.987 166 T CA -0.483 61.512 62.100 -0.176 0.000 0.993 166 T CB 1.738 70.472 68.868 -0.224 0.000 0.939 166 T HN 0.177 nan 8.240 nan 0.000 0.449 167 S N 3.431 119.096 115.700 -0.057 0.000 2.580 167 S HA 0.203 4.622 4.470 -0.085 0.000 0.266 167 S C 1.533 176.174 174.600 0.068 0.000 1.354 167 S CA -0.616 57.588 58.200 0.007 0.000 1.008 167 S CB 0.220 63.440 63.200 0.033 0.000 0.898 167 S HN 0.636 nan 8.310 nan 0.000 0.555 168 L N 0.531 121.784 121.223 0.051 0.000 2.093 168 L HA -0.081 4.208 4.340 -0.085 0.000 0.208 168 L C 2.242 179.173 176.870 0.103 0.000 1.085 168 L CA 1.404 56.284 54.840 0.068 0.000 0.755 168 L CB -0.564 41.520 42.059 0.042 0.000 0.904 168 L HN 0.713 nan 8.230 nan 0.000 0.435 169 D N -0.518 119.945 120.400 0.105 0.000 2.117 169 D HA -0.235 4.354 4.640 -0.085 0.000 0.197 169 D C 1.901 178.306 176.300 0.174 0.000 0.987 169 D CA 1.238 55.308 54.000 0.116 0.000 0.829 169 D CB -0.089 40.765 40.800 0.090 0.000 0.961 169 D HN 0.230 nan 8.370 nan 0.000 0.460 170 F N 0.886 120.864 119.950 0.046 0.000 2.113 170 F HA -0.075 4.402 4.527 -0.083 0.000 0.297 170 F C 2.215 178.081 175.800 0.110 0.000 1.103 170 F CA 0.996 59.039 58.000 0.072 0.000 1.248 170 F CB -0.089 38.928 39.000 0.030 0.000 0.999 170 F HN -0.125 nan 8.300 nan 0.000 0.475 171 I N 0.286 121.065 120.570 0.347 0.000 2.208 171 I HA -0.311 3.808 4.170 -0.085 0.000 0.245 171 I C 2.466 178.648 176.117 0.108 0.000 1.097 171 I CA 1.849 63.283 61.300 0.223 0.000 1.363 171 I CB -0.631 37.473 38.000 0.175 0.000 1.051 171 I HN 0.267 nan 8.210 nan 0.000 0.413 172 E N 0.396 120.656 120.200 0.098 0.000 2.085 172 E HA -0.298 4.001 4.350 -0.085 0.000 0.194 172 E C 2.243 178.862 176.600 0.032 0.000 0.994 172 E CA 1.488 57.926 56.400 0.064 0.000 0.801 172 E CB -0.171 29.573 29.700 0.073 0.000 0.743 172 E HN 0.495 nan 8.360 nan 0.000 0.453 173 Y N 0.736 120.981 120.300 -0.091 0.000 2.114 173 Y HA -0.240 4.261 4.550 -0.082 0.000 0.284 173 Y C 2.136 177.925 175.900 -0.186 0.000 1.143 173 Y CA 1.614 59.617 58.100 -0.162 0.000 1.135 173 Y CB -0.469 37.834 38.460 -0.262 0.000 0.980 173 Y HN -0.116 nan 8.280 nan 0.000 0.499 174 V N -0.798 118.965 119.914 -0.252 0.000 2.324 174 V HA -0.416 3.653 4.120 -0.085 0.000 0.250 174 V C 2.542 178.508 176.094 -0.213 0.000 1.060 174 V CA 2.014 64.159 62.300 -0.259 0.000 1.042 174 V CB -1.111 30.662 31.823 -0.084 0.000 0.650 174 V HN 0.660 nan 8.190 nan 0.000 0.450 175 C N -0.745 118.507 119.300 -0.080 0.000 2.432 175 C HA -0.099 4.310 4.460 -0.085 0.000 0.280 175 C C 2.723 177.678 174.990 -0.058 0.000 1.353 175 C CA 0.882 59.931 59.018 0.052 0.000 1.766 175 C CB -0.915 26.905 27.740 0.135 0.000 1.924 175 C HN 0.570 nan 8.230 nan 0.000 0.509 176 K N 1.137 121.430 120.400 -0.179 0.000 2.026 176 K HA -0.158 4.111 4.320 -0.085 0.000 0.208 176 K C 2.025 178.457 176.600 -0.280 0.000 1.048 176 K CA 1.320 57.475 56.287 -0.219 0.000 0.929 176 K CB -0.056 32.292 32.500 -0.253 0.000 0.713 176 K HN 0.281 nan 8.250 nan 0.000 0.439 177 K N 1.195 121.338 120.400 -0.428 0.000 1.984 177 K HA -0.147 4.123 4.320 -0.085 0.000 0.209 177 K C 2.127 178.563 176.600 -0.272 0.000 1.046 177 K CA 1.389 57.453 56.287 -0.372 0.000 0.934 177 K CB -0.468 31.750 32.500 -0.470 0.000 0.717 177 K HN 0.179 nan 8.250 nan 0.000 0.438 178 K N -0.422 119.782 120.400 -0.326 0.000 2.057 178 K HA -0.144 4.125 4.320 -0.085 0.000 0.207 178 K C 1.660 177.946 176.600 -0.522 0.000 1.049 178 K CA 1.572 57.594 56.287 -0.441 0.000 0.931 178 K CB 0.062 32.225 32.500 -0.562 0.000 0.714 178 K HN 0.156 nan 8.250 nan 0.000 0.440 179 Y N -1.856 118.382 120.300 -0.103 0.000 2.664 179 Y HA 0.264 4.760 4.550 -0.089 0.000 0.278 179 Y C 2.289 178.066 175.900 -0.205 0.000 1.130 179 Y CA -0.000 58.024 58.100 -0.126 0.000 1.260 179 Y CB -0.502 37.813 38.460 -0.241 0.000 1.369 179 Y HN 0.081 nan 8.280 nan 0.000 0.499 180 G N 1.104 109.850 108.800 -0.091 0.000 2.529 180 G HA2 -0.254 3.655 3.960 -0.085 0.000 0.219 180 G HA3 -0.254 3.655 3.960 -0.085 0.000 0.219 180 G C 1.435 176.282 174.900 -0.088 0.000 1.177 180 G CA 1.501 46.512 45.100 -0.148 0.000 0.773 180 G HN 0.295 nan 8.290 nan 0.000 0.573 181 E N 0.093 120.240 120.200 -0.088 0.000 2.153 181 E HA -0.074 4.225 4.350 -0.085 0.000 0.194 181 E C 2.578 179.173 176.600 -0.008 0.000 0.988 181 E CA 0.678 57.041 56.400 -0.062 0.000 0.811 181 E CB -0.298 29.358 29.700 -0.073 0.000 0.746 181 E HN 0.374 nan 8.360 nan 0.000 0.466 182 M N 0.002 119.626 119.600 0.039 0.000 2.156 182 M HA -0.074 4.355 4.480 -0.085 0.000 0.264 182 M C 2.119 178.467 176.300 0.079 0.000 1.067 182 M CA 1.244 56.582 55.300 0.064 0.000 1.131 182 M CB -0.835 31.820 32.600 0.092 0.000 1.368 182 M HN 0.241 nan 8.290 nan 0.000 0.416 183 H N -0.450 118.580 119.070 -0.067 0.000 2.353 183 H HA -0.057 4.458 4.556 -0.069 0.000 0.300 183 H C 2.018 177.292 175.328 -0.089 0.000 1.090 183 H CA 1.369 57.363 56.048 -0.091 0.000 1.327 183 H CB 0.131 29.814 29.762 -0.132 0.000 1.383 183 H HN 0.380 nan 8.280 nan 0.000 0.508 184 A N 0.589 123.426 122.820 0.029 0.000 1.940 184 A HA -0.205 4.065 4.320 -0.085 0.000 0.219 184 A C 2.686 180.267 177.584 -0.006 0.000 1.176 184 A CA 1.500 53.522 52.037 -0.025 0.000 0.631 184 A CB -1.204 17.755 19.000 -0.069 0.000 0.814 184 A HN 0.623 nan 8.150 nan 0.000 0.446 185 C N -0.705 118.593 119.300 -0.003 0.000 2.466 185 C HA 0.146 4.555 4.460 -0.085 0.000 0.278 185 C C 2.880 177.866 174.990 -0.005 0.000 1.288 185 C CA 1.086 60.103 59.018 -0.002 0.000 1.722 185 C CB -1.516 26.224 27.740 -0.000 0.000 2.017 185 C HN 0.570 nan 8.230 nan 0.000 0.488 186 G N 0.438 109.224 108.800 -0.023 0.000 2.433 186 G HA2 -0.016 3.894 3.960 -0.085 0.000 0.216 186 G HA3 -0.016 3.894 3.960 -0.085 0.000 0.216 186 G C 2.034 176.932 174.900 -0.004 0.000 1.186 186 G CA 1.198 46.276 45.100 -0.037 0.000 0.779 186 G HN 0.791 nan 8.290 nan 0.000 0.543 187 A N 1.066 123.897 122.820 0.018 0.000 1.902 187 A HA 0.253 4.522 4.320 -0.085 0.000 0.217 187 A C 2.802 180.412 177.584 0.044 0.000 1.181 187 A CA 2.347 54.420 52.037 0.060 0.000 0.623 187 A CB -0.752 18.315 19.000 0.112 0.000 0.818 187 A HN 0.790 nan 8.150 nan 0.000 0.443 188 A N -0.974 121.866 122.820 0.033 0.000 1.873 188 A HA -0.144 4.126 4.320 -0.085 0.000 0.215 188 A C 2.321 179.921 177.584 0.027 0.000 1.186 188 A CA 1.590 53.646 52.037 0.033 0.000 0.616 188 A CB -1.314 17.702 19.000 0.026 0.000 0.823 188 A HN 0.590 nan 8.150 nan 0.000 0.442 189 C N -0.877 118.433 119.300 0.017 0.000 2.413 189 C HA -0.051 4.359 4.460 -0.085 0.000 0.276 189 C C 3.017 178.013 174.990 0.011 0.000 1.236 189 C CA 0.763 59.788 59.018 0.012 0.000 1.735 189 C CB -1.673 26.068 27.740 0.002 0.000 2.031 189 C HN 0.711 nan 8.230 nan 0.000 0.474 190 G N 0.304 109.110 108.800 0.010 0.000 2.446 190 G HA2 -0.101 3.809 3.960 -0.085 0.000 0.217 190 G HA3 -0.101 3.809 3.960 -0.085 0.000 0.217 190 G C 1.889 176.803 174.900 0.022 0.000 1.168 190 G CA 1.204 46.310 45.100 0.011 0.000 0.771 190 G HN 0.640 nan 8.290 nan 0.000 0.551 191 A N 0.735 123.575 122.820 0.032 0.000 1.883 191 A HA -0.029 4.240 4.320 -0.085 0.000 0.217 191 A C 2.422 180.031 177.584 0.043 0.000 1.186 191 A CA 1.555 53.620 52.037 0.046 0.000 0.624 191 A CB -0.435 18.600 19.000 0.058 0.000 0.822 191 A HN 0.370 nan 8.150 nan 0.000 0.444 192 I N -0.610 119.981 120.570 0.034 0.000 2.127 192 I HA -0.269 3.850 4.170 -0.085 0.000 0.241 192 I C 2.313 178.444 176.117 0.023 0.000 1.075 192 I CA 1.319 62.636 61.300 0.029 0.000 1.334 192 I CB -0.267 37.747 38.000 0.024 0.000 1.040 192 I HN 0.263 nan 8.210 nan 0.000 0.405 193 L N 0.107 121.339 121.223 0.016 0.000 2.275 193 L HA -0.110 4.180 4.340 -0.085 0.000 0.215 193 L C 2.431 179.308 176.870 0.012 0.000 1.119 193 L CA 1.278 56.123 54.840 0.009 0.000 0.790 193 L CB -0.784 41.274 42.059 -0.002 0.000 0.919 193 L HN 0.325 nan 8.230 nan 0.000 0.443 194 G N -1.370 107.442 108.800 0.019 0.000 2.408 194 G HA2 0.183 4.092 3.960 -0.085 0.000 0.215 194 G HA3 0.183 4.092 3.960 -0.085 0.000 0.215 194 G C 1.229 176.144 174.900 0.026 0.000 1.156 194 G CA 0.691 45.804 45.100 0.023 0.000 0.793 194 G HN 0.488 nan 8.290 nan 0.000 0.535 195 G N -1.325 107.493 108.800 0.030 0.000 2.183 195 G HA2 0.252 4.162 3.960 -0.085 0.000 0.168 195 G HA3 0.252 4.162 3.960 -0.085 0.000 0.168 195 G C 0.539 175.461 174.900 0.036 0.000 1.008 195 G CA 0.426 45.544 45.100 0.029 0.000 0.677 195 G HN 1.171 nan 8.290 nan 0.000 0.498 196 A N 0.005 122.855 122.820 0.051 0.000 2.407 196 A HA 0.777 5.047 4.320 -0.085 0.000 0.257 196 A C 1.081 178.693 177.584 0.048 0.000 1.131 196 A CA 1.181 53.255 52.037 0.062 0.000 0.803 196 A CB 0.096 19.157 19.000 0.101 0.000 1.083 196 A HN 2.104 nan 8.150 nan 0.000 0.512 197 A N -1.407 121.441 122.820 0.047 0.000 2.306 197 A HA 0.566 4.835 4.320 -0.085 0.000 0.330 197 A C 0.990 178.601 177.584 0.045 0.000 1.146 197 A CA -0.345 51.713 52.037 0.035 0.000 0.827 197 A CB 0.299 19.311 19.000 0.020 0.000 1.178 197 A HN 0.815 nan 8.150 nan 0.000 0.490 198 E N 1.305 121.527 120.200 0.037 0.000 2.132 198 E HA -0.339 3.960 4.350 -0.085 0.000 0.218 198 E C 1.709 178.340 176.600 0.052 0.000 1.058 198 E CA 2.395 58.819 56.400 0.040 0.000 0.882 198 E CB -0.591 29.127 29.700 0.030 0.000 0.774 198 E HN 0.948 nan 8.360 nan 0.000 0.467 199 E N 0.811 121.038 120.200 0.045 0.000 2.114 199 E HA -0.241 4.059 4.350 -0.085 0.000 0.199 199 E C 1.987 178.642 176.600 0.092 0.000 1.008 199 E CA 1.651 58.083 56.400 0.053 0.000 0.810 199 E CB -0.358 29.359 29.700 0.028 0.000 0.739 199 E HN 0.392 nan 8.360 nan 0.000 0.456 200 E N 0.587 120.853 120.200 0.111 0.000 2.112 200 E HA -0.066 4.233 4.350 -0.085 0.000 0.190 200 E C 2.242 178.967 176.600 0.209 0.000 0.979 200 E CA 0.853 57.392 56.400 0.231 0.000 0.814 200 E CB -0.083 29.767 29.700 0.250 0.000 0.762 200 E HN 0.347 nan 8.360 nan 0.000 0.460 201 I N 1.301 121.949 120.570 0.129 0.000 2.163 201 I HA -0.318 3.801 4.170 -0.085 0.000 0.243 201 I C 2.582 178.753 176.117 0.089 0.000 1.085 201 I CA 1.119 62.475 61.300 0.094 0.000 1.347 201 I CB -0.282 37.757 38.000 0.066 0.000 1.044 201 I HN 0.108 nan 8.210 nan 0.000 0.408 202 Q N 0.671 120.523 119.800 0.087 0.000 2.170 202 Q HA -0.171 4.119 4.340 -0.085 0.000 0.203 202 Q C 2.188 178.250 176.000 0.104 0.000 0.976 202 Q CA 1.179 57.029 55.803 0.078 0.000 0.858 202 Q CB -0.074 28.705 28.738 0.068 0.000 0.907 202 Q HN 0.443 nan 8.270 nan 0.000 0.433 203 K N 0.460 120.948 120.400 0.147 0.000 2.031 203 K HA -0.008 4.261 4.320 -0.085 0.000 0.205 203 K C 2.264 178.961 176.600 0.162 0.000 1.049 203 K CA 0.632 57.032 56.287 0.188 0.000 0.939 203 K CB -0.505 32.176 32.500 0.302 0.000 0.717 203 K HN 0.224 nan 8.250 nan 0.000 0.438 204 L N 0.667 121.958 121.223 0.114 0.000 2.093 204 L HA -0.070 4.219 4.340 -0.085 0.000 0.208 204 L C 2.833 179.786 176.870 0.138 0.000 1.085 204 L CA 0.950 55.844 54.840 0.091 0.000 0.755 204 L CB -0.373 41.695 42.059 0.015 0.000 0.904 204 L HN 0.203 nan 8.230 nan 0.000 0.435 205 R N 0.707 121.258 120.500 0.085 0.000 2.082 205 R HA -0.202 4.087 4.340 -0.085 0.000 0.234 205 R C 2.095 178.396 176.300 0.001 0.000 1.136 205 R CA 2.128 58.250 56.100 0.037 0.000 0.935 205 R CB -0.235 30.078 30.300 0.021 0.000 0.842 205 R HN 0.344 nan 8.270 nan 0.000 0.430 206 N N 0.174 118.885 118.700 0.019 0.000 2.192 206 N HA -0.206 4.483 4.740 -0.085 0.000 0.188 206 N C 1.454 176.961 175.510 -0.005 0.000 1.013 206 N CA 1.316 54.334 53.050 -0.053 0.000 0.863 206 N CB -0.494 38.054 38.487 0.102 0.000 0.990 206 N HN 0.253 nan 8.380 nan 0.000 0.430 207 F N 1.314 121.282 119.950 0.030 0.000 2.113 207 F HA 0.058 4.526 4.527 -0.097 0.000 0.297 207 F C 2.254 178.077 175.800 0.039 0.000 1.103 207 F CA 1.502 59.554 58.000 0.086 0.000 1.248 207 F CB -0.831 38.181 39.000 0.021 0.000 0.999 207 F HN -0.000 nan 8.300 nan 0.000 0.475 208 G N 0.848 109.532 108.800 -0.192 0.000 2.446 208 G HA2 -0.294 3.615 3.960 -0.085 0.000 0.217 208 G HA3 -0.294 3.615 3.960 -0.085 0.000 0.217 208 G C 1.676 176.446 174.900 -0.217 0.000 1.168 208 G CA 1.008 45.980 45.100 -0.214 0.000 0.771 208 G HN 0.452 nan 8.290 nan 0.000 0.551 209 L N -0.283 120.791 121.223 -0.247 0.000 1.990 209 L HA -0.131 4.158 4.340 -0.085 0.000 0.213 209 L C 2.721 179.379 176.870 -0.352 0.000 1.072 209 L CA 1.901 56.542 54.840 -0.331 0.000 0.755 209 L CB -0.724 41.052 42.059 -0.471 0.000 0.889 209 L HN 0.403 nan 8.230 nan 0.000 0.432 210 Y N -1.228 118.979 120.300 -0.156 0.000 2.200 210 Y HA -0.247 4.252 4.550 -0.084 0.000 0.290 210 Y C 2.844 178.597 175.900 -0.245 0.000 1.137 210 Y CA 1.364 59.368 58.100 -0.161 0.000 1.163 210 Y CB -0.316 38.081 38.460 -0.104 0.000 0.988 210 Y HN 0.360 nan 8.280 nan 0.000 0.518 211 Q N 0.603 120.252 119.800 -0.251 0.000 2.016 211 Q HA -0.135 4.154 4.340 -0.085 0.000 0.200 211 Q C 2.491 178.294 176.000 -0.328 0.000 0.978 211 Q CA 1.629 57.233 55.803 -0.333 0.000 0.833 211 Q CB -0.668 27.700 28.738 -0.617 0.000 0.895 211 Q HN 0.541 nan 8.270 nan 0.000 0.427 212 G N -0.035 108.499 108.800 -0.443 0.000 2.442 212 G HA2 -0.262 3.647 3.960 -0.085 0.000 0.219 212 G HA3 -0.262 3.647 3.960 -0.085 0.000 0.219 212 G C 1.426 176.044 174.900 -0.470 0.000 1.141 212 G CA 1.478 45.999 45.100 -0.965 0.000 0.763 212 G HN 0.422 nan 8.290 nan 0.000 0.554 213 T N 1.045 115.447 114.554 -0.253 0.000 2.708 213 T HA -0.130 4.170 4.350 -0.085 0.000 0.266 213 T C 2.245 176.875 174.700 -0.116 0.000 1.037 213 T CA 1.212 63.239 62.100 -0.122 0.000 1.146 213 T CB -0.272 68.571 68.868 -0.042 0.000 0.865 213 T HN 0.156 nan 8.240 nan 0.000 0.435 214 L N 1.459 122.611 121.223 -0.119 0.000 2.042 214 L HA -0.013 4.276 4.340 -0.085 0.000 0.210 214 L C 2.456 179.231 176.870 -0.159 0.000 1.076 214 L CA 1.782 56.559 54.840 -0.105 0.000 0.749 214 L CB -0.556 41.449 42.059 -0.090 0.000 0.893 214 L HN -0.008 nan 8.230 nan 0.000 0.432 215 R N 0.095 120.451 120.500 -0.241 0.000 2.091 215 R HA -0.083 4.207 4.340 -0.085 0.000 0.238 215 R C 2.202 178.273 176.300 -0.381 0.000 1.136 215 R CA 1.725 57.650 56.100 -0.292 0.000 0.959 215 R CB -1.386 28.715 30.300 -0.331 0.000 0.856 215 R HN 0.490 nan 8.270 nan 0.000 0.437 216 G N 0.052 108.578 108.800 -0.456 0.000 2.418 216 G HA2 -0.232 3.677 3.960 -0.085 0.000 0.217 216 G HA3 -0.232 3.677 3.960 -0.085 0.000 0.217 216 G C 1.291 176.090 174.900 -0.169 0.000 1.158 216 G CA 0.993 45.787 45.100 -0.510 0.000 0.771 216 G HN 0.208 nan 8.290 nan 0.000 0.545 217 M N 0.264 119.811 119.600 -0.089 0.000 2.117 217 M HA 0.001 4.431 4.480 -0.085 0.000 0.262 217 M C 2.656 178.930 176.300 -0.043 0.000 1.065 217 M CA 0.987 56.270 55.300 -0.029 0.000 1.114 217 M CB -0.984 31.606 32.600 -0.018 0.000 1.361 217 M HN 0.168 nan 8.290 nan 0.000 0.408 218 M N 0.123 119.672 119.600 -0.085 0.000 2.065 218 M HA -0.187 4.243 4.480 -0.085 0.000 0.259 218 M C 1.808 178.070 176.300 -0.064 0.000 1.069 218 M CA 1.723 56.979 55.300 -0.074 0.000 1.110 218 M CB -1.595 30.945 32.600 -0.101 0.000 1.328 218 M HN 0.334 nan 8.290 nan 0.000 0.405 219 E N -0.709 119.428 120.200 -0.104 0.000 2.418 219 E HA -0.046 4.253 4.350 -0.085 0.000 0.197 219 E C 1.852 178.453 176.600 0.002 0.000 1.026 219 E CA 0.472 56.834 56.400 -0.064 0.000 0.862 219 E CB 0.059 29.686 29.700 -0.123 0.000 0.799 219 E HN 0.431 nan 8.360 nan 0.000 0.518 220 M N -0.167 119.440 119.600 0.011 0.000 2.492 220 M HA 0.033 4.463 4.480 -0.085 0.000 0.255 220 M C 2.025 178.360 176.300 0.058 0.000 1.139 220 M CA 0.550 55.887 55.300 0.061 0.000 1.096 220 M CB -0.057 32.593 32.600 0.083 0.000 1.360 220 M HN -0.033 nan 8.290 nan 0.000 0.480 221 K N 1.377 121.796 120.400 0.032 0.000 2.026 221 K HA -0.151 4.118 4.320 -0.085 0.000 0.208 221 K C 1.405 178.024 176.600 0.031 0.000 1.048 221 K CA 1.476 57.784 56.287 0.035 0.000 0.929 221 K CB 0.013 32.521 32.500 0.014 0.000 0.713 221 K HN 0.270 nan 8.250 nan 0.000 0.439 222 N N 0.822 119.534 118.700 0.019 0.000 2.334 222 N HA -0.120 4.569 4.740 -0.085 0.000 0.187 222 N C 1.324 176.845 175.510 0.019 0.000 1.016 222 N CA 1.050 54.108 53.050 0.014 0.000 0.879 222 N CB -0.123 38.372 38.487 0.014 0.000 0.965 222 N HN 0.177 nan 8.380 nan 0.000 0.438 223 S N -0.113 115.613 115.700 0.042 0.000 2.327 223 S HA -0.036 4.383 4.470 -0.085 0.000 0.157 223 S C 0.600 175.232 174.600 0.053 0.000 1.227 223 S CA 0.122 58.356 58.200 0.057 0.000 1.907 223 S CB -0.237 63.017 63.200 0.091 0.000 0.563 223 S HN 0.328 nan 8.310 nan 0.000 0.377 224 H N 2.610 121.699 119.070 0.031 0.000 2.690 224 H HA 0.322 4.827 4.556 -0.085 0.000 0.289 224 H C -0.700 174.641 175.328 0.022 0.000 1.089 224 H CA -0.295 55.768 56.048 0.024 0.000 1.299 224 H CB -0.204 29.573 29.762 0.024 0.000 1.405 224 H HN 0.370 nan 8.280 nan 0.000 0.463 225 Q N 5.305 125.192 119.800 0.144 0.000 2.359 225 Q HA 0.030 4.319 4.340 -0.085 0.000 0.249 225 Q C 0.481 176.626 176.000 0.242 0.000 1.181 225 Q CA -0.002 55.886 55.803 0.141 0.000 0.897 225 Q CB 0.679 29.433 28.738 0.028 0.000 1.424 225 Q HN 0.460 nan 8.270 nan 0.000 0.478 226 L N 2.946 124.284 121.223 0.192 0.000 3.284 226 L HA 0.304 4.593 4.340 -0.085 0.000 0.294 226 L C 0.044 176.953 176.870 0.064 0.000 1.183 226 L CA 0.031 54.938 54.840 0.112 0.000 1.056 226 L CB 0.649 42.726 42.059 0.031 0.000 1.513 226 L HN 0.596 nan 8.230 nan 0.000 0.601 227 I N 3.587 124.198 120.570 0.069 0.000 2.792 227 I HA 0.003 4.122 4.170 -0.085 0.000 0.284 227 I C -0.312 175.824 176.117 0.032 0.000 1.166 227 I CA 0.178 61.504 61.300 0.045 0.000 1.375 227 I CB -0.158 37.866 38.000 0.041 0.000 1.421 227 I HN 0.348 nan 8.210 nan 0.000 0.544 228 D N 7.596 128.011 120.400 0.025 0.000 2.340 228 D HA 0.100 4.689 4.640 -0.085 0.000 0.251 228 D C 0.191 176.498 176.300 0.012 0.000 1.080 228 D CA -0.520 53.491 54.000 0.018 0.000 0.971 228 D CB 0.739 41.548 40.800 0.016 0.000 1.137 228 D HN 0.460 nan 8.370 nan 0.000 0.475 229 E N 0.138 120.343 120.200 0.008 0.000 2.494 229 E HA -0.010 4.289 4.350 -0.085 0.000 0.193 229 E C 0.810 177.411 176.600 0.001 0.000 1.074 229 E CA -0.035 56.367 56.400 0.003 0.000 0.867 229 E CB -0.188 29.514 29.700 0.003 0.000 0.924 229 E HN 0.381 nan 8.360 nan 0.000 0.502 230 N N 0.893 119.595 118.700 0.004 0.000 2.171 230 N HA -0.069 4.621 4.740 -0.085 0.000 0.184 230 N C 1.665 177.175 175.510 -0.000 0.000 1.021 230 N CA 0.528 53.579 53.050 0.002 0.000 0.854 230 N CB 0.166 38.656 38.487 0.005 0.000 0.994 230 N HN 0.149 nan 8.380 nan 0.000 0.426 231 I N 1.863 122.436 120.570 0.004 0.000 2.252 231 I HA -0.107 4.012 4.170 -0.085 0.000 0.245 231 I C 2.215 178.330 176.117 -0.004 0.000 1.102 231 I CA 0.765 62.068 61.300 0.005 0.000 1.385 231 I CB -0.675 37.334 38.000 0.015 0.000 1.064 231 I HN 0.028 nan 8.210 nan 0.000 0.414 232 I N 0.152 120.718 120.570 -0.006 0.000 2.252 232 I HA -0.173 3.947 4.170 -0.085 0.000 0.245 232 I C 2.605 178.711 176.117 -0.018 0.000 1.102 232 I CA 1.333 62.624 61.300 -0.014 0.000 1.385 232 I CB -0.845 37.147 38.000 -0.013 0.000 1.064 232 I HN 0.196 nan 8.210 nan 0.000 0.414 233 G N 0.984 109.775 108.800 -0.014 0.000 2.418 233 G HA2 -0.226 3.683 3.960 -0.085 0.000 0.217 233 G HA3 -0.226 3.683 3.960 -0.085 0.000 0.217 233 G C 1.692 176.573 174.900 -0.031 0.000 1.158 233 G CA 0.575 45.665 45.100 -0.017 0.000 0.771 233 G HN 0.284 nan 8.290 nan 0.000 0.545 234 K N -0.019 120.361 120.400 -0.034 0.000 2.000 234 K HA -0.107 4.162 4.320 -0.085 0.000 0.218 234 K C 2.524 179.065 176.600 -0.097 0.000 1.053 234 K CA 1.497 57.752 56.287 -0.054 0.000 0.946 234 K CB -0.521 31.958 32.500 -0.035 0.000 0.723 234 K HN 0.283 nan 8.250 nan 0.000 0.446 235 L N 1.063 122.240 121.223 -0.076 0.000 2.083 235 L HA -0.168 4.122 4.340 -0.085 0.000 0.209 235 L C 2.663 179.475 176.870 -0.097 0.000 1.083 235 L CA 1.178 55.961 54.840 -0.096 0.000 0.752 235 L CB -0.375 41.673 42.059 -0.017 0.000 0.899 235 L HN 0.208 nan 8.230 nan 0.000 0.433 236 K N 0.397 120.767 120.400 -0.051 0.000 2.026 236 K HA -0.205 4.065 4.320 -0.085 0.000 0.208 236 K C 1.971 178.558 176.600 -0.021 0.000 1.048 236 K CA 1.561 57.839 56.287 -0.016 0.000 0.929 236 K CB 0.048 32.544 32.500 -0.006 0.000 0.713 236 K HN 0.349 nan 8.250 nan 0.000 0.439 237 E N 0.616 120.783 120.200 -0.055 0.000 2.017 237 E HA -0.208 4.091 4.350 -0.085 0.000 0.193 237 E C 2.142 178.678 176.600 -0.108 0.000 0.997 237 E CA 1.408 57.773 56.400 -0.059 0.000 0.804 237 E CB -0.153 29.510 29.700 -0.062 0.000 0.757 237 E HN 0.222 nan 8.360 nan 0.000 0.448 238 L N 0.701 121.774 121.223 -0.251 0.000 2.043 238 L HA -0.282 4.007 4.340 -0.085 0.000 0.212 238 L C 2.538 179.220 176.870 -0.313 0.000 1.075 238 L CA 1.275 55.813 54.840 -0.504 0.000 0.752 238 L CB -0.503 40.868 42.059 -1.147 0.000 0.891 238 L HN 0.180 nan 8.230 nan 0.000 0.432 239 A N 0.072 122.828 122.820 -0.106 0.000 1.845 239 A HA -0.164 4.105 4.320 -0.085 0.000 0.215 239 A C 2.219 180.003 177.584 0.333 0.000 1.195 239 A CA 1.516 53.715 52.037 0.269 0.000 0.616 239 A CB -0.829 18.324 19.000 0.254 0.000 0.832 239 A HN 0.348 nan 8.150 nan 0.000 0.443 240 L N -0.399 120.933 121.223 0.182 0.000 2.079 240 L HA -0.244 4.045 4.340 -0.085 0.000 0.210 240 L C 2.602 179.515 176.870 0.071 0.000 1.081 240 L CA 1.640 56.543 54.840 0.106 0.000 0.752 240 L CB -0.734 41.364 42.059 0.065 0.000 0.896 240 L HN 0.494 nan 8.230 nan 0.000 0.433 241 E N -0.059 120.180 120.200 0.064 0.000 2.038 241 E HA -0.235 4.064 4.350 -0.085 0.000 0.195 241 E C 2.079 178.737 176.600 0.098 0.000 1.000 241 E CA 1.253 57.688 56.400 0.059 0.000 0.803 241 E CB -0.137 29.583 29.700 0.033 0.000 0.750 241 E HN 0.455 nan 8.360 nan 0.000 0.448 242 E N 0.640 120.934 120.200 0.156 0.000 2.209 242 E HA -0.152 4.147 4.350 -0.085 0.000 0.196 242 E C 2.077 178.766 176.600 0.149 0.000 0.993 242 E CA 0.626 57.142 56.400 0.195 0.000 0.819 242 E CB -0.163 29.720 29.700 0.305 0.000 0.745 242 E HN 0.333 nan 8.360 nan 0.000 0.477 243 L N 0.605 121.858 121.223 0.050 0.000 2.552 243 L HA 0.060 4.349 4.340 -0.085 0.000 0.227 243 L C 1.091 178.025 176.870 0.106 0.000 1.146 243 L CA -0.083 54.726 54.840 -0.050 0.000 0.858 243 L CB -0.239 41.644 42.059 -0.293 0.000 0.969 243 L HN -0.008 nan 8.230 nan 0.000 0.451 244 G N -0.654 108.195 108.800 0.082 0.000 2.272 244 G HA2 0.323 4.232 3.960 -0.085 0.000 0.247 244 G HA3 0.323 4.232 3.960 -0.085 0.000 0.247 244 G C 0.924 175.837 174.900 0.023 0.000 1.272 244 G CA 0.477 45.602 45.100 0.042 0.000 0.921 244 G HN 0.421 nan 8.290 nan 0.000 0.495 245 G N 1.103 109.818 108.800 -0.142 0.000 2.229 245 G HA2 -0.179 3.730 3.960 -0.085 0.000 0.189 245 G HA3 -0.179 3.730 3.960 -0.085 0.000 0.189 245 G C 0.033 174.538 174.900 -0.658 0.000 1.000 245 G CA -0.377 44.539 45.100 -0.305 0.000 0.663 245 G HN 0.669 nan 8.290 nan 0.000 0.493 246 F N 1.864 121.472 119.950 -0.569 0.000 2.449 246 F HA 0.728 5.208 4.527 -0.078 0.000 0.342 246 F C 0.261 175.696 175.800 -0.607 0.000 1.127 246 F CA -0.846 56.889 58.000 -0.442 0.000 0.975 246 F CB 1.660 40.513 39.000 -0.245 0.000 1.146 246 F HN 0.125 nan 8.300 nan 0.000 0.444 247 H N 0.791 119.913 119.070 0.087 0.000 2.717 247 H HA 0.885 5.392 4.556 -0.083 0.000 0.366 247 H C 0.087 175.428 175.328 0.022 0.000 1.132 247 H CA -1.569 54.502 56.048 0.039 0.000 1.180 247 H CB 1.951 31.717 29.762 0.007 0.000 1.678 247 H HN 0.897 nan 8.280 nan 0.000 0.537 248 G N 0.611 109.475 108.800 0.108 0.000 2.347 248 G HA2 -0.077 3.833 3.960 -0.085 0.000 0.321 248 G HA3 -0.077 3.833 3.960 -0.085 0.000 0.321 248 G C 0.084 174.976 174.900 -0.015 0.000 1.412 248 G CA -0.674 44.451 45.100 0.043 0.000 0.990 248 G HN 0.638 nan 8.290 nan 0.000 0.637 249 K N -0.368 120.007 120.400 -0.042 0.000 2.521 249 K HA -0.231 4.038 4.320 -0.085 0.000 0.198 249 K C 1.607 178.102 176.600 -0.175 0.000 1.046 249 K CA 2.555 58.785 56.287 -0.094 0.000 0.931 249 K CB -0.145 32.301 32.500 -0.090 0.000 0.764 249 K HN 0.471 nan 8.250 nan 0.000 0.487 250 N N -1.441 117.163 118.700 -0.159 0.000 2.430 250 N HA 0.080 4.769 4.740 -0.085 0.000 0.235 250 N C 0.891 176.305 175.510 -0.160 0.000 1.108 250 N CA 0.420 53.323 53.050 -0.245 0.000 0.834 250 N CB -0.147 38.209 38.487 -0.219 0.000 1.430 250 N HN 0.058 nan 8.380 nan 0.000 0.463 251 A N 0.328 123.094 122.820 -0.090 0.000 2.253 251 A HA 0.001 4.270 4.320 -0.085 0.000 0.203 251 A C 1.404 178.948 177.584 -0.067 0.000 1.272 251 A CA 0.919 52.911 52.037 -0.076 0.000 0.847 251 A CB -0.601 18.402 19.000 0.006 0.000 0.772 251 A HN 0.411 nan 8.150 nan 0.000 0.494 252 E N -1.500 118.661 120.200 -0.065 0.000 2.568 252 E HA 0.215 4.514 4.350 -0.085 0.000 0.220 252 E C 1.359 177.951 176.600 -0.014 0.000 0.869 252 E CA -0.061 56.319 56.400 -0.032 0.000 1.268 252 E CB 0.238 29.923 29.700 -0.025 0.000 1.252 252 E HN 0.583 nan 8.360 nan 0.000 0.606 253 L N 0.192 121.377 121.223 -0.063 0.000 2.102 253 L HA 0.027 4.316 4.340 -0.085 0.000 0.202 253 L C 2.446 179.456 176.870 0.232 0.000 1.076 253 L CA 0.548 55.373 54.840 -0.024 0.000 0.761 253 L CB -0.290 41.526 42.059 -0.405 0.000 0.921 253 L HN 0.224 nan 8.230 nan 0.000 0.444 254 M N -0.094 119.584 119.600 0.130 0.000 2.144 254 M HA -0.221 4.208 4.480 -0.085 0.000 0.260 254 M C 2.435 178.821 176.300 0.143 0.000 1.067 254 M CA 1.683 57.116 55.300 0.222 0.000 1.095 254 M CB -0.396 32.136 32.600 -0.113 0.000 1.365 254 M HN 0.052 nan 8.290 nan 0.000 0.406 255 S N -0.568 115.146 115.700 0.024 0.000 2.383 255 S HA -0.109 4.311 4.470 -0.085 0.000 0.227 255 S C 1.953 176.637 174.600 0.139 0.000 1.026 255 S CA 1.365 59.586 58.200 0.036 0.000 0.981 255 S CB -0.416 62.782 63.200 -0.004 0.000 0.818 255 S HN 0.792 nan 8.310 nan 0.000 0.472 256 S N 1.621 117.431 115.700 0.183 0.000 2.382 256 S HA -0.094 4.325 4.470 -0.085 0.000 0.228 256 S C 1.819 176.536 174.600 0.194 0.000 1.027 256 S CA 1.087 59.405 58.200 0.197 0.000 0.991 256 S CB -0.762 62.584 63.200 0.244 0.000 0.823 256 S HN 0.395 nan 8.310 nan 0.000 0.469 257 L N 2.364 123.737 121.223 0.250 0.000 2.081 257 L HA -0.088 4.201 4.340 -0.085 0.000 0.212 257 L C 2.379 179.233 176.870 -0.026 0.000 1.080 257 L CA 2.006 56.814 54.840 -0.053 0.000 0.754 257 L CB -0.545 41.425 42.059 -0.148 0.000 0.893 257 L HN 0.456 nan 8.230 nan 0.000 0.433 258 V N -3.650 116.334 119.914 0.116 0.000 2.949 258 V HA 0.447 4.516 4.120 -0.085 0.000 0.245 258 V C 1.305 177.435 176.094 0.061 0.000 1.086 258 V CA 0.276 62.629 62.300 0.088 0.000 1.097 258 V CB -1.292 30.655 31.823 0.207 0.000 0.762 258 V HN 0.360 nan 8.190 nan 0.000 0.470 259 A N 0.000 122.867 122.820 0.078 0.000 2.254 259 A HA 0.000 4.269 4.320 -0.085 0.000 0.244 259 A CA 0.000 52.071 52.037 0.057 0.000 0.836 259 A CB 0.000 19.037 19.000 0.061 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486