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 2ccm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAHQLSDFQR NKILRVFNTF YDCNHDGVIE WDDFELAIKK ICNLHSWPTD DATA SEQUENCE GKKHNEARAT LKLIWDGLRK YADENEDEQV TKEEWLKMWA ECVKSVEKGE DATA SEQUENCE SLPEWLTKYM NFMFDVNDTS GDNIIDKHEY STVYMSYGIP KSDCDAAFDT DATA SEQUENCE LSDGGKTMVT REIFARLWTE YFVSNDRGAK GNHLFGTLKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 A N 1.361 124.198 122.820 0.028 0.000 3.418 3 A HA 0.518 4.838 4.320 -0.000 0.000 0.231 3 A C -0.824 176.848 177.584 0.146 0.000 1.191 3 A CA 0.314 52.391 52.037 0.067 0.000 0.829 3 A CB -0.693 18.346 19.000 0.065 0.000 1.505 3 A HN 2.786 nan 8.150 nan 0.000 0.756 4 H N -0.040 119.041 119.070 0.018 0.000 3.081 4 H HA 0.515 5.071 4.556 -0.000 0.000 0.322 4 H C -0.680 174.664 175.328 0.026 0.000 1.266 4 H CA 0.018 56.078 56.048 0.021 0.000 1.279 4 H CB 0.836 30.611 29.762 0.022 0.000 1.954 4 H HN 0.756 nan 8.280 nan 0.000 0.530 5 Q N 1.568 121.281 119.800 -0.145 0.000 2.544 5 Q HA 0.293 4.633 4.340 -0.000 0.000 0.194 5 Q C -0.005 175.792 176.000 -0.339 0.000 1.104 5 Q CA -0.592 55.089 55.803 -0.204 0.000 1.131 5 Q CB 0.803 29.459 28.738 -0.137 0.000 1.210 5 Q HN 0.568 nan 8.270 nan 0.000 0.639 6 L N 0.879 121.995 121.223 -0.179 0.000 2.371 6 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 6 L C 0.851 177.630 176.870 -0.153 0.000 1.124 6 L CA -0.371 54.383 54.840 -0.144 0.000 0.816 6 L CB 0.915 42.934 42.059 -0.067 0.000 1.129 6 L HN 0.638 nan 8.230 nan 0.000 0.448 7 S N 0.410 116.043 115.700 -0.112 0.000 2.589 7 S HA 0.014 4.484 4.470 -0.000 0.000 0.265 7 S C 0.755 175.353 174.600 -0.003 0.000 1.342 7 S CA -0.632 57.547 58.200 -0.035 0.000 1.005 7 S CB 0.955 64.179 63.200 0.040 0.000 0.909 7 S HN 0.681 nan 8.310 nan 0.000 0.555 8 D N 0.092 120.511 120.400 0.032 0.000 2.116 8 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 8 D C 1.567 177.906 176.300 0.065 0.000 0.998 8 D CA 1.461 55.485 54.000 0.040 0.000 0.836 8 D CB -0.195 40.635 40.800 0.051 0.000 0.951 8 D HN 0.591 nan 8.370 nan 0.000 0.449 9 F N 2.090 121.997 119.950 -0.071 0.000 2.043 9 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 9 F C 2.550 178.265 175.800 -0.141 0.000 1.118 9 F CA 1.779 59.719 58.000 -0.100 0.000 1.202 9 F CB -0.720 38.219 39.000 -0.101 0.000 0.965 9 F HN -0.017 nan 8.300 nan 0.000 0.482 10 Q N -0.371 119.297 119.800 -0.219 0.000 2.020 10 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 10 Q C 2.458 178.284 176.000 -0.289 0.000 0.982 10 Q CA 1.867 57.451 55.803 -0.365 0.000 0.838 10 Q CB -0.485 28.140 28.738 -0.187 0.000 0.899 10 Q HN 0.418 nan 8.270 nan 0.000 0.423 11 R N 0.703 121.114 120.500 -0.149 0.000 2.096 11 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 11 R C 1.672 177.918 176.300 -0.089 0.000 1.139 11 R CA 1.781 57.828 56.100 -0.087 0.000 0.952 11 R CB -0.124 30.154 30.300 -0.038 0.000 0.854 11 R HN 0.266 nan 8.270 nan 0.000 0.436 12 N N 0.736 119.375 118.700 -0.101 0.000 2.188 12 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 12 N C 1.515 176.953 175.510 -0.120 0.000 1.018 12 N CA 1.150 54.157 53.050 -0.071 0.000 0.858 12 N CB -0.107 38.362 38.487 -0.031 0.000 0.989 12 N HN 0.305 nan 8.380 nan 0.000 0.426 13 K N 0.413 120.621 120.400 -0.319 0.000 2.097 13 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 13 K C 1.889 178.391 176.600 -0.163 0.000 1.049 13 K CA 0.831 56.870 56.287 -0.415 0.000 0.933 13 K CB -0.089 31.765 32.500 -1.077 0.000 0.717 13 K HN 0.161 nan 8.250 nan 0.000 0.442 14 I N 0.789 121.258 120.570 -0.168 0.000 2.500 14 I HA -0.209 3.961 4.170 -0.000 0.000 0.252 14 I C 1.985 178.304 176.117 0.338 0.000 1.142 14 I CA 0.779 62.084 61.300 0.008 0.000 1.451 14 I CB 0.022 37.875 38.000 -0.245 0.000 1.093 14 I HN 0.072 nan 8.210 nan 0.000 0.430 15 L N 0.116 121.456 121.223 0.196 0.000 2.109 15 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 15 L C 2.695 179.672 176.870 0.178 0.000 1.086 15 L CA 1.016 55.961 54.840 0.176 0.000 0.760 15 L CB -0.484 41.606 42.059 0.051 0.000 0.910 15 L HN 0.200 nan 8.230 nan 0.000 0.437 16 R N 0.042 120.633 120.500 0.151 0.000 2.083 16 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 16 R C 2.147 178.566 176.300 0.199 0.000 1.137 16 R CA 1.782 57.973 56.100 0.150 0.000 0.951 16 R CB -0.281 30.112 30.300 0.156 0.000 0.851 16 R HN 0.127 nan 8.270 nan 0.000 0.434 17 V N 0.747 120.842 119.914 0.302 0.000 2.427 17 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 17 V C 1.966 178.289 176.094 0.381 0.000 1.051 17 V CA 1.766 64.303 62.300 0.395 0.000 1.048 17 V CB -0.645 31.429 31.823 0.419 0.000 0.666 17 V HN 0.336 nan 8.190 nan 0.000 0.456 18 F N 1.736 121.712 119.950 0.044 0.000 2.043 18 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 18 F C 2.466 178.189 175.800 -0.129 0.000 1.121 18 F CA 2.372 60.158 58.000 -0.357 0.000 1.199 18 F CB -0.256 38.368 39.000 -0.626 0.000 0.968 18 F HN 0.207 nan 8.300 nan 0.000 0.478 19 N N -0.482 118.381 118.700 0.271 0.000 2.120 19 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 19 N C 1.776 177.321 175.510 0.058 0.000 1.024 19 N CA 2.078 55.242 53.050 0.190 0.000 0.852 19 N CB -0.815 37.756 38.487 0.139 0.000 1.003 19 N HN 0.327 nan 8.380 nan 0.000 0.424 20 T N -0.410 114.109 114.554 -0.058 0.000 2.976 20 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 20 T C 1.149 175.583 174.700 -0.444 0.000 1.051 20 T CA 0.682 62.591 62.100 -0.319 0.000 1.141 20 T CB 0.056 68.534 68.868 -0.651 0.000 0.881 20 T HN 0.116 nan 8.240 nan 0.000 0.461 21 F N -1.582 118.358 119.950 -0.017 0.000 2.711 21 F HA 0.394 4.921 4.527 -0.000 0.000 0.296 21 F C 1.406 177.068 175.800 -0.230 0.000 1.096 21 F CA -0.465 57.463 58.000 -0.120 0.000 1.280 21 F CB 0.177 39.018 39.000 -0.266 0.000 1.060 21 F HN 0.072 nan 8.300 nan 0.000 0.608 22 Y N -0.542 119.655 120.300 -0.171 0.000 2.464 22 Y HA 0.101 4.650 4.550 -0.000 0.000 0.288 22 Y C 0.863 176.407 175.900 -0.594 0.000 1.133 22 Y CA 0.232 58.054 58.100 -0.463 0.000 1.223 22 Y CB 0.036 38.090 38.460 -0.677 0.000 1.187 22 Y HN -0.245 nan 8.280 nan 0.000 0.539 23 D N -0.096 120.052 120.400 -0.420 0.000 2.558 23 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 23 D C 0.546 176.607 176.300 -0.399 0.000 1.143 23 D CA 0.056 53.805 54.000 -0.417 0.000 1.010 23 D CB -0.211 40.390 40.800 -0.332 0.000 1.068 23 D HN 0.225 nan 8.370 nan 0.000 0.511 24 C N 1.942 120.978 119.300 -0.440 0.000 2.437 24 C HA -0.064 4.396 4.460 -0.000 0.000 0.283 24 C C 1.690 176.251 174.990 -0.714 0.000 1.424 24 C CA 0.509 59.218 59.018 -0.515 0.000 1.782 24 C CB -1.334 26.179 27.740 -0.379 0.000 1.833 24 C HN 0.683 nan 8.230 nan 0.000 0.532 25 N N -1.094 117.279 118.700 -0.545 0.000 2.214 25 N HA 0.002 4.742 4.740 -0.000 0.000 0.214 25 N C 0.194 175.540 175.510 -0.273 0.000 1.132 25 N CA -0.057 52.752 53.050 -0.402 0.000 0.856 25 N CB -0.837 37.520 38.487 -0.216 0.000 1.020 25 N HN 0.493 nan 8.380 nan 0.000 0.509 26 H N 0.100 119.129 119.070 -0.068 0.000 2.741 26 H HA -0.134 4.422 4.556 -0.000 0.000 0.305 26 H C -0.289 175.036 175.328 -0.005 0.000 1.169 26 H CA 1.286 57.315 56.048 -0.032 0.000 1.144 26 H CB -1.770 27.970 29.762 -0.037 0.000 1.397 26 H HN 0.690 nan 8.280 nan 0.000 0.409 27 D N -0.930 119.502 120.400 0.053 0.000 2.349 27 D HA 0.220 4.860 4.640 -0.000 0.000 0.214 27 D C 1.828 178.179 176.300 0.086 0.000 1.063 27 D CA 0.796 54.830 54.000 0.056 0.000 0.847 27 D CB 0.275 41.086 40.800 0.017 0.000 0.933 27 D HN 0.549 nan 8.370 nan 0.000 0.513 28 G N -0.203 108.684 108.800 0.145 0.000 2.201 28 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.212 28 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.212 28 G C 0.127 175.222 174.900 0.325 0.000 0.994 28 G CA 0.174 45.395 45.100 0.201 0.000 0.644 28 G HN 0.962 nan 8.290 nan 0.000 0.508 29 V N -1.370 118.698 119.914 0.256 0.000 2.962 29 V HA 0.879 4.999 4.120 -0.000 0.000 0.313 29 V C 0.069 176.187 176.094 0.041 0.000 1.099 29 V CA -1.738 60.722 62.300 0.267 0.000 0.971 29 V CB 2.068 33.996 31.823 0.175 0.000 1.028 29 V HN 0.354 nan 8.190 nan 0.000 0.430 30 I N 2.599 123.166 120.570 -0.005 0.000 2.353 30 I HA 0.653 4.823 4.170 -0.000 0.000 0.293 30 I C 0.232 176.332 176.117 -0.028 0.000 0.992 30 I CA 0.128 61.343 61.300 -0.141 0.000 1.268 30 I CB 1.278 39.192 38.000 -0.144 0.000 1.387 30 I HN 0.815 nan 8.210 nan 0.000 0.478 31 E N 3.811 123.854 120.200 -0.263 0.000 2.446 31 E HA 0.078 4.428 4.350 -0.000 0.000 0.276 31 E C -0.314 175.911 176.600 -0.626 0.000 0.969 31 E CA -0.754 55.412 56.400 -0.390 0.000 0.800 31 E CB 1.600 31.247 29.700 -0.089 0.000 1.341 31 E HN 0.703 nan 8.360 nan 0.000 0.460 32 W N 1.760 122.532 121.300 -0.881 0.000 2.350 32 W HA -0.210 4.450 4.660 -0.000 0.000 0.289 32 W C 0.546 176.918 176.519 -0.245 0.000 1.215 32 W CA 1.727 58.655 57.345 -0.695 0.000 1.236 32 W CB 0.173 29.378 29.460 -0.426 0.000 1.130 32 W HN 0.668 nan 8.180 nan 0.000 0.541 33 D N 0.688 120.896 120.400 -0.320 0.000 2.149 33 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 33 D C 1.652 177.710 176.300 -0.404 0.000 0.990 33 D CA 1.705 55.505 54.000 -0.332 0.000 0.839 33 D CB -0.591 40.112 40.800 -0.162 0.000 0.948 33 D HN 0.220 nan 8.370 nan 0.000 0.460 34 D N -0.733 119.429 120.400 -0.396 0.000 2.178 34 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 34 D C 1.944 177.912 176.300 -0.554 0.000 0.974 34 D CA 0.494 54.224 54.000 -0.450 0.000 0.841 34 D CB -0.235 40.275 40.800 -0.484 0.000 0.953 34 D HN 0.285 nan 8.370 nan 0.000 0.478 35 F N 1.780 121.324 119.950 -0.676 0.000 2.259 35 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 35 F C 2.505 177.845 175.800 -0.767 0.000 1.088 35 F CA 0.687 58.257 58.000 -0.717 0.000 1.358 35 F CB -0.101 38.318 39.000 -0.968 0.000 1.040 35 F HN -0.146 nan 8.300 nan 0.000 0.505 36 E N 0.308 120.044 120.200 -0.773 0.000 2.106 36 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 36 E C 2.426 178.860 176.600 -0.277 0.000 0.984 36 E CA 0.950 57.046 56.400 -0.505 0.000 0.806 36 E CB -0.489 28.954 29.700 -0.429 0.000 0.750 36 E HN 0.433 nan 8.360 nan 0.000 0.458 37 L N 0.593 121.639 121.223 -0.295 0.000 2.017 37 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 37 L C 2.616 179.363 176.870 -0.205 0.000 1.073 37 L CA 1.046 55.749 54.840 -0.229 0.000 0.745 37 L CB -0.486 41.419 42.059 -0.256 0.000 0.894 37 L HN 0.084 nan 8.230 nan 0.000 0.432 38 A N 0.161 122.842 122.820 -0.231 0.000 1.940 38 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 38 A C 2.169 179.708 177.584 -0.074 0.000 1.176 38 A CA 1.643 53.591 52.037 -0.148 0.000 0.631 38 A CB -0.680 18.228 19.000 -0.152 0.000 0.814 38 A HN 0.397 nan 8.150 nan 0.000 0.446 39 I N -0.857 119.669 120.570 -0.074 0.000 2.252 39 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 39 I C 2.442 178.568 176.117 0.015 0.000 1.102 39 I CA 1.534 62.838 61.300 0.007 0.000 1.385 39 I CB -0.236 37.748 38.000 -0.026 0.000 1.064 39 I HN 0.278 nan 8.210 nan 0.000 0.414 40 K N 0.812 121.194 120.400 -0.030 0.000 2.097 40 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 40 K C 2.112 178.646 176.600 -0.111 0.000 1.049 40 K CA 1.223 57.490 56.287 -0.032 0.000 0.933 40 K CB -0.068 32.399 32.500 -0.056 0.000 0.717 40 K HN 0.226 nan 8.250 nan 0.000 0.442 41 K N 0.635 120.936 120.400 -0.166 0.000 2.026 41 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 41 K C 2.106 178.505 176.600 -0.334 0.000 1.048 41 K CA 1.385 57.520 56.287 -0.254 0.000 0.929 41 K CB -0.165 32.154 32.500 -0.301 0.000 0.713 41 K HN 0.107 nan 8.250 nan 0.000 0.439 42 I N 0.592 120.973 120.570 -0.314 0.000 2.286 42 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 42 I C 2.422 178.109 176.117 -0.716 0.000 1.104 42 I CA 0.791 61.772 61.300 -0.531 0.000 1.397 42 I CB -0.242 37.539 38.000 -0.365 0.000 1.072 42 I HN 0.212 nan 8.210 nan 0.000 0.417 43 C N 0.817 119.902 119.300 -0.358 0.000 2.425 43 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 43 C C 2.628 177.465 174.990 -0.255 0.000 1.280 43 C CA 0.876 59.767 59.018 -0.213 0.000 1.744 43 C CB -1.394 26.438 27.740 0.152 0.000 1.989 43 C HN 0.548 nan 8.230 nan 0.000 0.491 44 N N 0.784 119.338 118.700 -0.243 0.000 2.171 44 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 44 N C 1.523 176.867 175.510 -0.277 0.000 1.021 44 N CA 0.818 53.744 53.050 -0.206 0.000 0.854 44 N CB -0.625 37.753 38.487 -0.181 0.000 0.994 44 N HN 0.385 nan 8.380 nan 0.000 0.426 45 L N 0.868 121.831 121.223 -0.433 0.000 2.017 45 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 45 L C 1.421 178.042 176.870 -0.416 0.000 1.073 45 L CA 1.863 56.409 54.840 -0.490 0.000 0.745 45 L CB -0.439 41.192 42.059 -0.712 0.000 0.894 45 L HN 0.252 nan 8.230 nan 0.000 0.432 46 H N -1.213 117.550 119.070 -0.512 0.000 2.551 46 H HA 0.354 4.910 4.556 -0.000 0.000 0.271 46 H C 0.768 175.941 175.328 -0.259 0.000 0.984 46 H CA 0.229 55.998 56.048 -0.466 0.000 1.164 46 H CB 0.119 29.396 29.762 -0.809 0.000 1.437 46 H HN 0.265 nan 8.280 nan 0.000 0.550 47 S N 0.736 116.366 115.700 -0.117 0.000 3.783 47 S HA -0.155 4.315 4.470 -0.000 0.000 0.360 47 S C -0.558 174.183 174.600 0.236 0.000 1.006 47 S CA 0.024 58.248 58.200 0.040 0.000 1.115 47 S CB -1.421 61.816 63.200 0.062 0.000 0.893 47 S HN 0.400 nan 8.310 nan 0.000 0.475 48 W N 2.456 123.790 121.300 0.057 0.000 2.316 48 W HA 0.444 5.104 4.660 -0.000 0.000 0.311 48 W C -1.947 174.593 176.519 0.035 0.000 1.217 48 W CA -2.705 54.678 57.345 0.063 0.000 1.199 48 W CB -0.577 28.948 29.460 0.109 0.000 1.202 48 W HN 0.106 nan 8.180 nan 0.000 0.528 49 P HA 0.098 nan 4.420 nan 0.000 0.275 49 P C 0.817 178.122 177.300 0.009 0.000 1.227 49 P CA 0.073 63.225 63.100 0.086 0.000 0.781 49 P CB 1.353 33.079 31.700 0.045 0.000 0.906 50 T N 0.450 114.934 114.554 -0.117 0.000 2.737 50 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 50 T C 0.755 175.119 174.700 -0.559 0.000 1.040 50 T CA 1.649 63.472 62.100 -0.461 0.000 1.142 50 T CB -0.418 68.273 68.868 -0.296 0.000 0.861 50 T HN 0.487 nan 8.240 nan 0.000 0.456 51 D N 0.780 121.059 120.400 -0.201 0.000 2.491 51 D HA 0.302 4.941 4.640 -0.000 0.000 0.228 51 D C 0.734 177.025 176.300 -0.016 0.000 1.183 51 D CA -0.077 53.861 54.000 -0.104 0.000 0.827 51 D CB -0.017 40.751 40.800 -0.054 0.000 0.989 51 D HN 0.361 nan 8.370 nan 0.000 0.494 52 G N -0.218 108.585 108.800 0.005 0.000 2.557 52 G HA2 0.120 4.080 3.960 -0.000 0.000 0.292 52 G HA3 0.120 4.080 3.960 -0.000 0.000 0.292 52 G C 0.998 175.917 174.900 0.032 0.000 1.237 52 G CA -0.376 44.733 45.100 0.016 0.000 0.978 52 G HN -0.060 nan 8.290 nan 0.000 0.498 53 K N -0.512 119.868 120.400 -0.033 0.000 2.228 53 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 53 K C 2.401 178.933 176.600 -0.113 0.000 1.051 53 K CA 0.472 56.730 56.287 -0.047 0.000 0.960 53 K CB 0.041 32.505 32.500 -0.060 0.000 0.743 53 K HN 0.229 nan 8.250 nan 0.000 0.458 54 K N 0.470 120.714 120.400 -0.260 0.000 2.001 54 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 54 K C 2.052 178.492 176.600 -0.267 0.000 1.048 54 K CA 1.161 57.123 56.287 -0.540 0.000 0.932 54 K CB -0.609 31.069 32.500 -1.370 0.000 0.715 54 K HN 0.336 nan 8.250 nan 0.000 0.437 55 H N 1.738 120.742 119.070 -0.109 0.000 2.289 55 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 55 H C 1.430 176.825 175.328 0.111 0.000 1.091 55 H CA 1.798 57.934 56.048 0.147 0.000 1.274 55 H CB 0.229 30.087 29.762 0.160 0.000 1.364 55 H HN 0.129 nan 8.280 nan 0.000 0.490 56 N N 0.752 119.554 118.700 0.169 0.000 2.244 56 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 56 N C 1.952 177.479 175.510 0.029 0.000 1.016 56 N CA 0.936 54.050 53.050 0.107 0.000 0.866 56 N CB -0.249 38.318 38.487 0.133 0.000 0.980 56 N HN 0.600 nan 8.380 nan 0.000 0.430 57 E N 0.436 120.643 120.200 0.013 0.000 2.112 57 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 57 E C 1.896 178.531 176.600 0.058 0.000 0.979 57 E CA 0.709 57.123 56.400 0.023 0.000 0.814 57 E CB -0.004 29.697 29.700 0.003 0.000 0.762 57 E HN 0.319 nan 8.360 nan 0.000 0.460 58 A N 1.672 124.552 122.820 0.100 0.000 1.877 58 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 58 A C 2.100 179.676 177.584 -0.014 0.000 1.186 58 A CA 1.672 53.812 52.037 0.172 0.000 0.620 58 A CB -0.467 18.781 19.000 0.414 0.000 0.822 58 A HN 0.087 nan 8.150 nan 0.000 0.443 59 R N -0.412 120.073 120.500 -0.026 0.000 2.070 59 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 59 R C 2.341 178.693 176.300 0.086 0.000 1.137 59 R CA 1.625 57.747 56.100 0.037 0.000 0.945 59 R CB -0.485 29.801 30.300 -0.024 0.000 0.845 59 R HN 0.427 nan 8.270 nan 0.000 0.430 60 A N -0.050 122.791 122.820 0.036 0.000 1.883 60 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 60 A C 2.231 179.824 177.584 0.016 0.000 1.186 60 A CA 2.206 54.256 52.037 0.021 0.000 0.624 60 A CB -1.092 17.919 19.000 0.018 0.000 0.822 60 A HN 0.503 nan 8.150 nan 0.000 0.444 61 T N 0.432 114.985 114.554 -0.002 0.000 2.746 61 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 61 T C 1.777 176.463 174.700 -0.024 0.000 1.039 61 T CA 1.453 63.539 62.100 -0.024 0.000 1.142 61 T CB -0.364 68.460 68.868 -0.072 0.000 0.866 61 T HN 0.364 nan 8.240 nan 0.000 0.444 62 L N 0.268 121.465 121.223 -0.044 0.000 2.201 62 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 62 L C 2.637 179.627 176.870 0.201 0.000 1.105 62 L CA 1.170 56.079 54.840 0.115 0.000 0.775 62 L CB -0.418 41.748 42.059 0.178 0.000 0.913 62 L HN 0.234 nan 8.230 nan 0.000 0.440 63 K N 0.301 120.787 120.400 0.143 0.000 2.026 63 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 63 K C 2.105 178.689 176.600 -0.026 0.000 1.048 63 K CA 1.231 57.481 56.287 -0.061 0.000 0.929 63 K CB -0.164 32.231 32.500 -0.175 0.000 0.713 63 K HN 0.229 nan 8.250 nan 0.000 0.439 64 L N 0.690 121.921 121.223 0.013 0.000 2.046 64 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 64 L C 2.364 179.285 176.870 0.086 0.000 1.077 64 L CA 1.140 56.000 54.840 0.032 0.000 0.747 64 L CB -0.440 41.651 42.059 0.053 0.000 0.896 64 L HN 0.197 nan 8.230 nan 0.000 0.432 65 I N -1.050 119.616 120.570 0.161 0.000 2.226 65 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 65 I C 2.420 178.630 176.117 0.155 0.000 1.100 65 I CA 1.567 63.046 61.300 0.298 0.000 1.374 65 I CB -0.339 37.955 38.000 0.490 0.000 1.057 65 I HN 0.504 nan 8.210 nan 0.000 0.413 66 W N 2.022 123.177 121.300 -0.243 0.000 2.436 66 W HA -0.182 4.478 4.660 -0.000 0.000 0.284 66 W C 1.751 178.122 176.519 -0.246 0.000 1.225 66 W CA 0.973 58.066 57.345 -0.420 0.000 1.271 66 W CB -0.054 29.021 29.460 -0.641 0.000 1.114 66 W HN 0.165 nan 8.180 nan 0.000 0.559 67 D N 0.341 120.572 120.400 -0.281 0.000 2.097 67 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 67 D C 2.399 178.524 176.300 -0.292 0.000 0.989 67 D CA 2.077 55.869 54.000 -0.347 0.000 0.827 67 D CB -1.040 39.652 40.800 -0.180 0.000 0.966 67 D HN 0.290 nan 8.370 nan 0.000 0.456 68 G N 0.785 109.498 108.800 -0.145 0.000 2.408 68 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 68 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 68 G C 1.598 176.258 174.900 -0.399 0.000 1.150 68 G CA 0.523 45.589 45.100 -0.056 0.000 0.776 68 G HN 0.234 nan 8.290 nan 0.000 0.542 69 L N 0.526 121.253 121.223 -0.827 0.000 2.046 69 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 69 L C 2.750 179.229 176.870 -0.652 0.000 1.077 69 L CA 1.693 55.827 54.840 -1.178 0.000 0.747 69 L CB -0.580 40.918 42.059 -0.935 0.000 0.896 69 L HN 0.108 nan 8.230 nan 0.000 0.432 70 R N -0.332 119.703 120.500 -0.775 0.000 2.083 70 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 70 R C 2.267 178.361 176.300 -0.344 0.000 1.137 70 R CA 1.873 57.566 56.100 -0.678 0.000 0.951 70 R CB -0.229 29.514 30.300 -0.928 0.000 0.851 70 R HN 0.433 nan 8.270 nan 0.000 0.434 71 K N -0.762 119.475 120.400 -0.272 0.000 2.103 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 71 K C 1.926 178.471 176.600 -0.091 0.000 1.048 71 K CA 1.561 57.764 56.287 -0.140 0.000 0.930 71 K CB -0.180 32.280 32.500 -0.066 0.000 0.716 71 K HN 0.236 nan 8.250 nan 0.000 0.444 72 Y N -0.275 119.906 120.300 -0.198 0.000 2.365 72 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 72 Y C 2.171 177.992 175.900 -0.132 0.000 1.119 72 Y CA 1.159 59.184 58.100 -0.124 0.000 1.203 72 Y CB 0.285 38.720 38.460 -0.042 0.000 1.026 72 Y HN 0.060 nan 8.280 nan 0.000 0.549 73 A N -1.633 121.175 122.820 -0.019 0.000 2.138 73 A HA 0.107 4.427 4.320 -0.000 0.000 0.203 73 A C 0.337 177.924 177.584 0.004 0.000 1.286 73 A CA 0.211 52.253 52.037 0.009 0.000 0.929 73 A CB 0.053 19.087 19.000 0.057 0.000 0.975 73 A HN 0.130 nan 8.150 nan 0.000 0.480 74 D N 1.009 121.375 120.400 -0.056 0.000 2.545 74 D HA 0.128 4.768 4.640 -0.000 0.000 0.227 74 D C 0.997 177.282 176.300 -0.026 0.000 1.150 74 D CA 0.051 54.034 54.000 -0.029 0.000 1.046 74 D CB 0.190 40.937 40.800 -0.088 0.000 1.098 74 D HN 0.511 nan 8.370 nan 0.000 0.502 75 E N 2.231 122.431 120.200 -0.001 0.000 2.085 75 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 75 E C 1.203 177.802 176.600 -0.000 0.000 0.994 75 E CA 1.220 57.617 56.400 -0.005 0.000 0.801 75 E CB 0.113 29.819 29.700 0.010 0.000 0.743 75 E HN 0.433 nan 8.360 nan 0.000 0.453 76 N N 0.483 119.193 118.700 0.017 0.000 2.268 76 N HA -0.071 4.669 4.740 -0.000 0.000 0.204 76 N C -0.833 174.685 175.510 0.015 0.000 1.124 76 N CA 0.629 53.689 53.050 0.017 0.000 0.838 76 N CB 0.021 38.527 38.487 0.030 0.000 0.994 76 N HN 0.212 nan 8.380 nan 0.000 0.489 77 E N 0.257 120.459 120.200 0.003 0.000 2.360 77 E HA -0.203 4.147 4.350 -0.000 0.000 0.238 77 E C -0.877 175.736 176.600 0.021 0.000 1.186 77 E CA 0.949 57.346 56.400 -0.006 0.000 0.719 77 E CB -1.403 28.286 29.700 -0.018 0.000 1.236 77 E HN 0.721 nan 8.360 nan 0.000 0.386 78 D N -0.044 120.387 120.400 0.051 0.000 2.368 78 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 78 D C 0.127 176.502 176.300 0.124 0.000 1.112 78 D CA -0.163 53.883 54.000 0.076 0.000 0.834 78 D CB 0.064 40.913 40.800 0.081 0.000 0.953 78 D HN 0.380 nan 8.370 nan 0.000 0.505 79 E N -0.543 119.738 120.200 0.135 0.000 2.513 79 E HA -0.250 4.100 4.350 -0.000 0.000 0.257 79 E C -0.559 176.314 176.600 0.456 0.000 1.098 79 E CA 0.484 57.051 56.400 0.279 0.000 0.752 79 E CB -1.260 28.602 29.700 0.271 0.000 1.324 79 E HN 0.592 nan 8.360 nan 0.000 0.403 80 Q N 0.074 120.092 119.800 0.365 0.000 2.281 80 Q HA 0.443 4.783 4.340 -0.000 0.000 0.263 80 Q C -1.707 174.496 176.000 0.338 0.000 0.989 80 Q CA -0.606 55.417 55.803 0.367 0.000 0.852 80 Q CB 2.087 30.958 28.738 0.222 0.000 1.337 80 Q HN 0.026 nan 8.270 nan 0.000 0.418 81 V N 3.805 123.971 119.914 0.420 0.000 2.357 81 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 81 V C 0.356 176.681 176.094 0.384 0.000 1.018 81 V CA -0.224 62.298 62.300 0.369 0.000 0.841 81 V CB 1.361 33.446 31.823 0.436 0.000 0.991 81 V HN 0.937 nan 8.190 nan 0.000 0.437 82 T N 1.839 116.583 114.554 0.318 0.000 2.862 82 T HA 0.374 4.724 4.350 -0.000 0.000 0.276 82 T C 1.040 175.892 174.700 0.253 0.000 0.974 82 T CA -0.694 61.572 62.100 0.276 0.000 0.966 82 T CB 1.265 70.226 68.868 0.155 0.000 1.072 82 T HN 0.508 nan 8.240 nan 0.000 0.538 83 K N 0.265 120.635 120.400 -0.051 0.000 2.147 83 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 83 K C 2.205 178.836 176.600 0.053 0.000 1.049 83 K CA 1.633 57.742 56.287 -0.297 0.000 0.936 83 K CB -0.155 32.033 32.500 -0.521 0.000 0.722 83 K HN 0.659 nan 8.250 nan 0.000 0.446 84 E N 1.077 121.318 120.200 0.069 0.000 2.017 84 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 84 E C 1.887 178.577 176.600 0.150 0.000 0.997 84 E CA 1.449 57.905 56.400 0.094 0.000 0.804 84 E CB -0.019 29.722 29.700 0.069 0.000 0.757 84 E HN 0.297 nan 8.360 nan 0.000 0.448 85 E N 0.147 120.457 120.200 0.183 0.000 2.058 85 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 85 E C 1.847 178.616 176.600 0.282 0.000 0.997 85 E CA 0.957 57.476 56.400 0.198 0.000 0.801 85 E CB -0.347 29.473 29.700 0.199 0.000 0.746 85 E HN 0.431 nan 8.360 nan 0.000 0.450 86 W N 1.699 123.111 121.300 0.186 0.000 2.333 86 W HA -0.225 4.435 4.660 0.000 0.000 0.316 86 W C 1.811 178.520 176.519 0.317 0.000 1.215 86 W CA 1.342 58.862 57.345 0.291 0.000 1.278 86 W CB -0.329 29.378 29.460 0.413 0.000 1.154 86 W HN 0.069 nan 8.180 nan 0.000 0.486 87 L N 0.768 122.200 121.223 0.348 0.000 2.083 87 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 87 L C 2.621 179.568 176.870 0.129 0.000 1.083 87 L CA 1.845 56.804 54.840 0.200 0.000 0.752 87 L CB -0.982 41.172 42.059 0.158 0.000 0.899 87 L HN -0.065 nan 8.230 nan 0.000 0.433 88 K N 0.509 120.976 120.400 0.111 0.000 2.026 88 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 88 K C 2.265 178.886 176.600 0.035 0.000 1.048 88 K CA 1.687 58.013 56.287 0.065 0.000 0.929 88 K CB -0.144 32.392 32.500 0.059 0.000 0.713 88 K HN 0.165 nan 8.250 nan 0.000 0.439 89 M N -0.571 119.035 119.600 0.011 0.000 2.067 89 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 89 M C 1.577 177.780 176.300 -0.162 0.000 1.069 89 M CA 1.928 57.180 55.300 -0.080 0.000 1.117 89 M CB -0.341 32.176 32.600 -0.138 0.000 1.334 89 M HN 0.290 nan 8.290 nan 0.000 0.407 90 W N 0.541 121.733 121.300 -0.181 0.000 2.364 90 W HA -0.123 4.536 4.660 -0.000 0.000 0.281 90 W C 2.604 179.065 176.519 -0.098 0.000 1.219 90 W CA 1.466 58.691 57.345 -0.200 0.000 1.220 90 W CB -0.491 28.785 29.460 -0.306 0.000 1.127 90 W HN 0.426 nan 8.180 nan 0.000 0.556 91 A N 0.843 123.740 122.820 0.127 0.000 1.883 91 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 91 A C 1.827 179.444 177.584 0.056 0.000 1.186 91 A CA 1.988 54.072 52.037 0.078 0.000 0.624 91 A CB -0.765 18.264 19.000 0.048 0.000 0.822 91 A HN 0.443 nan 8.150 nan 0.000 0.444 92 E N -0.777 119.439 120.200 0.026 0.000 2.208 92 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 92 E C 1.941 178.543 176.600 0.004 0.000 0.988 92 E CA 1.079 57.486 56.400 0.012 0.000 0.828 92 E CB -0.444 29.253 29.700 -0.005 0.000 0.763 92 E HN 0.661 nan 8.360 nan 0.000 0.478 93 C N 0.898 120.177 119.300 -0.035 0.000 2.464 93 C HA 0.015 4.474 4.460 -0.000 0.000 0.278 93 C C 2.744 177.760 174.990 0.043 0.000 1.375 93 C CA -0.025 58.943 59.018 -0.084 0.000 1.761 93 C CB -0.548 26.939 27.740 -0.421 0.000 1.944 93 C HN 0.231 nan 8.230 nan 0.000 0.509 94 V N 1.954 121.944 119.914 0.126 0.000 2.302 94 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 94 V C 2.533 178.677 176.094 0.084 0.000 1.036 94 V CA 2.213 64.596 62.300 0.139 0.000 1.020 94 V CB -0.724 31.182 31.823 0.138 0.000 0.657 94 V HN 0.617 nan 8.190 nan 0.000 0.453 95 K N 1.156 121.597 120.400 0.068 0.000 2.020 95 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 95 K C 2.354 178.981 176.600 0.046 0.000 1.050 95 K CA 2.454 58.776 56.287 0.057 0.000 0.929 95 K CB -0.698 31.833 32.500 0.052 0.000 0.714 95 K HN 0.400 nan 8.250 nan 0.000 0.443 96 S N -0.200 115.522 115.700 0.037 0.000 2.400 96 S HA -0.110 4.360 4.470 -0.000 0.000 0.232 96 S C 1.976 176.595 174.600 0.031 0.000 1.025 96 S CA 1.337 59.554 58.200 0.028 0.000 0.993 96 S CB -0.321 62.891 63.200 0.020 0.000 0.808 96 S HN 0.265 nan 8.310 nan 0.000 0.478 97 V N 1.480 121.419 119.914 0.041 0.000 2.488 97 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 97 V C 2.310 178.433 176.094 0.048 0.000 1.046 97 V CA 1.984 64.313 62.300 0.048 0.000 1.053 97 V CB -0.575 31.292 31.823 0.073 0.000 0.679 97 V HN 0.584 nan 8.190 nan 0.000 0.458 98 E N -0.466 119.764 120.200 0.051 0.000 2.347 98 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 98 E C 1.506 178.127 176.600 0.036 0.000 1.008 98 E CA 0.555 56.983 56.400 0.046 0.000 0.852 98 E CB 0.030 29.762 29.700 0.052 0.000 0.783 98 E HN 0.382 nan 8.360 nan 0.000 0.505 99 K N -0.877 119.542 120.400 0.033 0.000 2.437 99 K HA 0.153 4.473 4.320 -0.000 0.000 0.205 99 K C 0.662 177.275 176.600 0.022 0.000 1.026 99 K CA 0.423 56.725 56.287 0.026 0.000 1.153 99 K CB 1.060 33.574 32.500 0.024 0.000 0.863 99 K HN 0.193 nan 8.250 nan 0.000 0.502 100 G N 0.261 109.076 108.800 0.024 0.000 2.232 100 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 100 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 100 G C -0.152 174.760 174.900 0.020 0.000 0.996 100 G CA -0.274 44.838 45.100 0.021 0.000 0.626 100 G HN 0.359 nan 8.290 nan 0.000 0.509 101 E N 1.203 121.415 120.200 0.020 0.000 2.374 101 E HA 0.545 4.895 4.350 -0.000 0.000 0.260 101 E C 0.892 177.501 176.600 0.015 0.000 1.101 101 E CA 0.376 56.785 56.400 0.016 0.000 0.907 101 E CB 0.979 30.689 29.700 0.016 0.000 1.014 101 E HN 0.571 nan 8.360 nan 0.000 0.427 102 S N 1.264 116.968 115.700 0.007 0.000 2.652 102 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 102 S C 0.185 174.768 174.600 -0.029 0.000 1.243 102 S CA -0.913 57.286 58.200 -0.002 0.000 0.999 102 S CB 0.418 63.615 63.200 -0.006 0.000 0.973 102 S HN 0.397 nan 8.310 nan 0.000 0.544 103 L N 1.663 122.856 121.223 -0.050 0.000 2.479 103 L HA 0.309 4.649 4.340 -0.000 0.000 0.270 103 L C -1.847 174.877 176.870 -0.243 0.000 1.236 103 L CA -1.802 52.949 54.840 -0.148 0.000 0.823 103 L CB -0.218 41.769 42.059 -0.120 0.000 1.098 103 L HN 0.555 nan 8.230 nan 0.000 0.500 104 P HA -0.005 nan 4.420 nan 0.000 0.269 104 P C 0.184 177.185 177.300 -0.498 0.000 1.215 104 P CA -0.106 62.657 63.100 -0.561 0.000 0.780 104 P CB 0.550 31.482 31.700 -1.279 0.000 0.898 105 E N 1.808 121.867 120.200 -0.235 0.000 2.110 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 105 E C 1.611 178.167 176.600 -0.073 0.000 0.988 105 E CA 1.123 57.461 56.400 -0.103 0.000 0.804 105 E CB -0.199 29.511 29.700 0.017 0.000 0.745 105 E HN 0.648 nan 8.360 nan 0.000 0.458 106 W N 0.584 121.833 121.300 -0.084 0.000 2.350 106 W HA -0.186 4.474 4.660 0.000 0.000 0.289 106 W C 1.635 178.205 176.519 0.085 0.000 1.215 106 W CA 0.228 57.572 57.345 -0.001 0.000 1.236 106 W CB -0.863 28.576 29.460 -0.035 0.000 1.130 106 W HN 0.096 nan 8.180 nan 0.000 0.541 107 L N 2.317 122.974 121.223 -0.942 0.000 2.109 107 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 107 L C 2.560 179.320 176.870 -0.184 0.000 1.086 107 L CA 2.711 57.077 54.840 -0.790 0.000 0.760 107 L CB -0.999 40.324 42.059 -1.226 0.000 0.910 107 L HN -0.136 nan 8.230 nan 0.000 0.437 108 T N -0.950 113.483 114.554 -0.202 0.000 2.777 108 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 108 T C 1.915 176.584 174.700 -0.052 0.000 1.040 108 T CA 1.418 63.436 62.100 -0.137 0.000 1.141 108 T CB -0.130 68.676 68.868 -0.103 0.000 0.868 108 T HN 0.219 nan 8.240 nan 0.000 0.444 109 K N -0.010 120.416 120.400 0.043 0.000 2.044 109 K HA -0.172 4.147 4.320 -0.000 0.000 0.210 109 K C 2.090 178.825 176.600 0.225 0.000 1.049 109 K CA 1.582 57.951 56.287 0.137 0.000 0.927 109 K CB -0.303 32.310 32.500 0.189 0.000 0.713 109 K HN 0.367 nan 8.250 nan 0.000 0.443 110 Y N 0.595 120.997 120.300 0.170 0.000 2.200 110 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 110 Y C 2.311 178.259 175.900 0.080 0.000 1.137 110 Y CA 1.630 59.905 58.100 0.292 0.000 1.163 110 Y CB -0.072 38.693 38.460 0.508 0.000 0.988 110 Y HN 0.065 nan 8.280 nan 0.000 0.518 111 M N 0.445 119.887 119.600 -0.262 0.000 2.080 111 M HA -0.284 4.196 4.480 -0.000 0.000 0.260 111 M C 1.452 177.662 176.300 -0.151 0.000 1.068 111 M CA 1.915 56.662 55.300 -0.922 0.000 1.109 111 M CB -0.878 30.863 32.600 -1.431 0.000 1.342 111 M HN 0.335 nan 8.290 nan 0.000 0.405 112 N N -0.044 118.633 118.700 -0.038 0.000 2.188 112 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 112 N C 1.673 177.268 175.510 0.141 0.000 1.018 112 N CA 1.332 54.426 53.050 0.074 0.000 0.858 112 N CB -0.628 37.892 38.487 0.056 0.000 0.989 112 N HN 0.497 nan 8.380 nan 0.000 0.426 113 F N 1.322 121.271 119.950 -0.002 0.000 2.134 113 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 113 F C 2.160 177.940 175.800 -0.034 0.000 1.097 113 F CA 1.092 59.087 58.000 -0.007 0.000 1.264 113 F CB 0.003 38.983 39.000 -0.032 0.000 1.001 113 F HN -0.111 nan 8.300 nan 0.000 0.479 114 M N -0.458 119.055 119.600 -0.145 0.000 2.229 114 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 114 M C 2.160 178.342 176.300 -0.197 0.000 1.063 114 M CA 1.220 56.410 55.300 -0.183 0.000 1.114 114 M CB -1.649 31.059 32.600 0.180 0.000 1.387 114 M HN 0.355 nan 8.290 nan 0.000 0.420 115 F N 1.959 121.714 119.950 -0.325 0.000 2.095 115 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 115 F C 1.882 177.466 175.800 -0.360 0.000 1.104 115 F CA 1.836 59.456 58.000 -0.634 0.000 1.232 115 F CB -0.294 38.423 39.000 -0.472 0.000 0.987 115 F HN 0.175 nan 8.300 nan 0.000 0.475 116 D N -0.082 120.234 120.400 -0.140 0.000 2.144 116 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 116 D C 2.528 178.676 176.300 -0.254 0.000 0.984 116 D CA 1.468 55.370 54.000 -0.163 0.000 0.834 116 D CB -0.543 40.234 40.800 -0.038 0.000 0.955 116 D HN 0.245 nan 8.370 nan 0.000 0.465 117 V N 1.374 121.086 119.914 -0.335 0.000 2.427 117 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 117 V C 2.181 178.182 176.094 -0.155 0.000 1.051 117 V CA 1.253 63.425 62.300 -0.214 0.000 1.048 117 V CB -0.331 31.250 31.823 -0.404 0.000 0.666 117 V HN 0.241 nan 8.190 nan 0.000 0.456 118 N N 0.121 118.635 118.700 -0.309 0.000 2.106 118 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 118 N C 0.952 176.257 175.510 -0.342 0.000 1.029 118 N CA 1.193 54.064 53.050 -0.298 0.000 0.848 118 N CB -0.141 38.142 38.487 -0.340 0.000 1.007 118 N HN 0.415 nan 8.380 nan 0.000 0.423 119 D N 0.890 120.983 120.400 -0.512 0.000 2.608 119 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 119 D C 1.150 177.290 176.300 -0.266 0.000 1.123 119 D CA -0.083 53.660 54.000 -0.429 0.000 1.030 119 D CB 0.042 40.464 40.800 -0.631 0.000 1.093 119 D HN 0.206 nan 8.370 nan 0.000 0.497 120 T N -1.558 112.847 114.554 -0.250 0.000 2.867 120 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 120 T C 1.950 176.570 174.700 -0.133 0.000 1.057 120 T CA 1.128 63.087 62.100 -0.235 0.000 1.136 120 T CB -0.405 68.256 68.868 -0.345 0.000 0.874 120 T HN 0.244 nan 8.240 nan 0.000 0.466 121 S N 1.227 116.867 115.700 -0.100 0.000 2.474 121 S HA 0.246 4.716 4.470 -0.000 0.000 0.235 121 S C 2.081 176.658 174.600 -0.039 0.000 0.997 121 S CA 0.661 58.831 58.200 -0.051 0.000 0.949 121 S CB -1.156 62.028 63.200 -0.028 0.000 0.766 121 S HN 1.357 nan 8.310 nan 0.000 0.517 122 G N 2.383 111.153 108.800 -0.051 0.000 2.153 122 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 122 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 122 G C 0.238 175.147 174.900 0.015 0.000 0.994 122 G CA 0.444 45.533 45.100 -0.018 0.000 0.698 122 G HN 0.794 nan 8.290 nan 0.000 0.521 123 D N -0.239 120.173 120.400 0.020 0.000 2.342 123 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 123 D C 0.944 177.299 176.300 0.090 0.000 1.101 123 D CA -0.020 54.008 54.000 0.047 0.000 0.837 123 D CB -0.403 40.421 40.800 0.039 0.000 0.938 123 D HN 0.487 nan 8.370 nan 0.000 0.508 124 N N -0.648 118.139 118.700 0.146 0.000 2.925 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.244 124 N C -1.185 174.539 175.510 0.356 0.000 1.000 124 N CA 0.653 53.870 53.050 0.279 0.000 0.895 124 N CB -1.356 37.226 38.487 0.158 0.000 1.119 124 N HN 0.443 nan 8.380 nan 0.000 0.569 125 I N 1.051 121.751 120.570 0.217 0.000 2.499 125 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 125 I C 0.130 176.309 176.117 0.103 0.000 1.048 125 I CA -0.861 60.567 61.300 0.212 0.000 1.062 125 I CB 1.601 39.693 38.000 0.152 0.000 1.238 125 I HN -0.036 nan 8.210 nan 0.000 0.426 126 I N 5.550 126.206 120.570 0.143 0.000 2.337 126 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 126 I C -0.041 176.228 176.117 0.253 0.000 1.046 126 I CA -0.275 61.081 61.300 0.093 0.000 1.324 126 I CB 0.558 38.639 38.000 0.134 0.000 1.409 126 I HN 0.584 nan 8.210 nan 0.000 0.494 127 D N 5.258 125.719 120.400 0.101 0.000 2.437 127 D HA 0.155 4.795 4.640 -0.000 0.000 0.259 127 D C 0.829 176.878 176.300 -0.420 0.000 1.118 127 D CA -0.808 53.198 54.000 0.011 0.000 1.017 127 D CB 0.977 41.788 40.800 0.017 0.000 1.120 127 D HN 0.338 nan 8.370 nan 0.000 0.541 128 K N -1.044 118.826 120.400 -0.883 0.000 2.103 128 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 128 K C 1.885 178.278 176.600 -0.344 0.000 1.048 128 K CA 1.183 56.743 56.287 -1.210 0.000 0.930 128 K CB -0.210 31.814 32.500 -0.795 0.000 0.716 128 K HN 0.594 nan 8.250 nan 0.000 0.444 129 H N 0.297 119.228 119.070 -0.232 0.000 2.363 129 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 129 H C 1.531 176.827 175.328 -0.054 0.000 1.074 129 H CA 1.668 57.656 56.048 -0.100 0.000 1.354 129 H CB 0.317 30.035 29.762 -0.073 0.000 1.397 129 H HN 0.337 nan 8.280 nan 0.000 0.516 130 E N -0.174 119.933 120.200 -0.155 0.000 2.070 130 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 130 E C 2.049 178.600 176.600 -0.082 0.000 1.004 130 E CA 1.513 57.811 56.400 -0.170 0.000 0.805 130 E CB -0.295 29.346 29.700 -0.097 0.000 0.744 130 E HN 0.493 nan 8.360 nan 0.000 0.451 131 Y N 1.669 121.914 120.300 -0.092 0.000 2.114 131 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 131 Y C 2.654 178.654 175.900 0.166 0.000 1.143 131 Y CA 2.021 60.191 58.100 0.117 0.000 1.135 131 Y CB -0.312 38.255 38.460 0.178 0.000 0.980 131 Y HN 0.047 nan 8.280 nan 0.000 0.499 132 S N -2.005 113.775 115.700 0.134 0.000 2.428 132 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 132 S C 1.903 176.477 174.600 -0.042 0.000 1.014 132 S CA 1.300 59.547 58.200 0.078 0.000 0.957 132 S CB -1.007 62.278 63.200 0.140 0.000 0.784 132 S HN 0.481 nan 8.310 nan 0.000 0.499 133 T N 2.411 116.875 114.554 -0.150 0.000 2.720 133 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 133 T C 1.838 176.427 174.700 -0.185 0.000 1.037 133 T CA 1.612 63.591 62.100 -0.201 0.000 1.144 133 T CB -0.528 68.141 68.868 -0.330 0.000 0.864 133 T HN 0.300 nan 8.240 nan 0.000 0.444 134 V N -0.290 119.486 119.914 -0.229 0.000 2.283 134 V HA -0.089 4.031 4.120 -0.000 0.000 0.243 134 V C 2.000 177.918 176.094 -0.292 0.000 1.039 134 V CA 1.480 63.579 62.300 -0.336 0.000 1.016 134 V CB -0.620 30.889 31.823 -0.525 0.000 0.650 134 V HN 0.527 nan 8.190 nan 0.000 0.449 135 Y N -1.145 119.128 120.300 -0.044 0.000 2.395 135 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 135 Y C 2.475 178.440 175.900 0.108 0.000 1.123 135 Y CA 0.960 59.114 58.100 0.090 0.000 1.227 135 Y CB -0.341 38.060 38.460 -0.099 0.000 1.012 135 Y HN 0.140 nan 8.280 nan 0.000 0.552 136 M N -0.494 119.172 119.600 0.111 0.000 2.213 136 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 136 M C 2.406 178.707 176.300 0.003 0.000 1.062 136 M CA 1.879 57.217 55.300 0.062 0.000 1.105 136 M CB -0.364 32.250 32.600 0.023 0.000 1.385 136 M HN 0.328 nan 8.290 nan 0.000 0.417 137 S N -0.419 115.243 115.700 -0.064 0.000 2.469 137 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 137 S C 1.251 175.684 174.600 -0.279 0.000 0.998 137 S CA 0.881 58.959 58.200 -0.202 0.000 0.957 137 S CB -0.530 62.477 63.200 -0.321 0.000 0.764 137 S HN 0.566 nan 8.310 nan 0.000 0.514 138 Y N 1.312 121.566 120.300 -0.077 0.000 2.468 138 Y HA 0.428 4.978 4.550 0.000 0.000 0.268 138 Y C 1.862 177.696 175.900 -0.110 0.000 1.177 138 Y CA -0.048 57.984 58.100 -0.113 0.000 1.265 138 Y CB 0.260 38.636 38.460 -0.141 0.000 1.103 138 Y HN 0.428 nan 8.280 nan 0.000 0.522 139 G N 0.017 108.841 108.800 0.039 0.000 2.175 139 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 139 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 139 G C -0.037 174.893 174.900 0.050 0.000 0.982 139 G CA -0.258 44.850 45.100 0.014 0.000 0.641 139 G HN 0.097 nan 8.290 nan 0.000 0.527 140 I N 2.012 122.648 120.570 0.110 0.000 2.471 140 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 140 I C -1.691 174.489 176.117 0.106 0.000 1.079 140 I CA -2.677 58.700 61.300 0.128 0.000 1.398 140 I CB 0.159 38.281 38.000 0.204 0.000 1.403 140 I HN -0.111 nan 8.210 nan 0.000 0.530 141 P HA 0.070 nan 4.420 nan 0.000 0.269 141 P C 0.736 178.093 177.300 0.096 0.000 1.209 141 P CA -0.263 62.882 63.100 0.075 0.000 0.776 141 P CB 0.855 32.594 31.700 0.065 0.000 0.876 142 K N 2.269 122.718 120.400 0.082 0.000 2.063 142 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 142 K C 1.840 178.504 176.600 0.108 0.000 1.048 142 K CA 2.208 58.553 56.287 0.096 0.000 0.928 142 K CB -0.508 32.036 32.500 0.073 0.000 0.713 142 K HN 0.485 nan 8.250 nan 0.000 0.442 143 S N 0.066 115.817 115.700 0.086 0.000 2.423 143 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 143 S C 1.314 175.973 174.600 0.098 0.000 1.014 143 S CA 1.350 59.599 58.200 0.081 0.000 0.965 143 S CB -0.205 63.031 63.200 0.059 0.000 0.785 143 S HN 0.315 nan 8.310 nan 0.000 0.495 144 D N 0.551 121.019 120.400 0.112 0.000 2.323 144 D HA 0.155 4.795 4.640 -0.000 0.000 0.209 144 D C 1.698 178.117 176.300 0.198 0.000 0.973 144 D CA 0.368 54.448 54.000 0.132 0.000 0.874 144 D CB -0.342 40.534 40.800 0.127 0.000 0.930 144 D HN 0.453 nan 8.370 nan 0.000 0.521 145 C N 0.720 120.160 119.300 0.233 0.000 2.486 145 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 145 C C 2.187 177.411 174.990 0.391 0.000 1.302 145 C CA 0.302 59.555 59.018 0.391 0.000 1.720 145 C CB -0.283 27.653 27.740 0.327 0.000 2.030 145 C HN 0.286 nan 8.230 nan 0.000 0.490 146 D N 1.073 121.617 120.400 0.241 0.000 2.149 146 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 146 D C 2.262 178.660 176.300 0.162 0.000 0.972 146 D CA 1.468 55.587 54.000 0.198 0.000 0.835 146 D CB -0.441 40.438 40.800 0.130 0.000 0.966 146 D HN 0.467 nan 8.370 nan 0.000 0.476 147 A N 1.017 123.905 122.820 0.114 0.000 1.898 147 A HA 0.021 4.340 4.320 -0.000 0.000 0.216 147 A C 2.290 179.876 177.584 0.004 0.000 1.181 147 A CA 1.943 54.006 52.037 0.043 0.000 0.620 147 A CB -0.644 18.363 19.000 0.013 0.000 0.819 147 A HN 0.216 nan 8.150 nan 0.000 0.442 148 A N -1.163 121.693 122.820 0.059 0.000 1.902 148 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 148 A C 2.036 179.573 177.584 -0.079 0.000 1.181 148 A CA 1.575 53.625 52.037 0.022 0.000 0.623 148 A CB -0.752 18.354 19.000 0.177 0.000 0.818 148 A HN 0.589 nan 8.150 nan 0.000 0.443 149 F N 1.404 121.227 119.950 -0.212 0.000 2.095 149 F HA -0.231 4.297 4.527 0.000 0.000 0.298 149 F C 1.874 177.570 175.800 -0.173 0.000 1.104 149 F CA 2.281 60.070 58.000 -0.352 0.000 1.232 149 F CB -0.192 38.645 39.000 -0.272 0.000 0.987 149 F HN 0.265 nan 8.300 nan 0.000 0.475 150 D N -0.744 119.648 120.400 -0.013 0.000 2.149 150 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 150 D C 2.268 178.474 176.300 -0.157 0.000 0.990 150 D CA 1.853 55.812 54.000 -0.069 0.000 0.839 150 D CB -0.678 40.129 40.800 0.012 0.000 0.948 150 D HN 0.306 nan 8.370 nan 0.000 0.460 151 T N 1.066 115.523 114.554 -0.160 0.000 2.737 151 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 151 T C 2.242 176.841 174.700 -0.167 0.000 1.038 151 T CA 0.502 62.511 62.100 -0.151 0.000 1.144 151 T CB -0.159 68.601 68.868 -0.179 0.000 0.866 151 T HN 0.120 nan 8.240 nan 0.000 0.434 152 L N 1.524 122.597 121.223 -0.251 0.000 2.093 152 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 152 L C 2.564 179.253 176.870 -0.301 0.000 1.085 152 L CA 1.303 55.983 54.840 -0.266 0.000 0.755 152 L CB -0.619 41.232 42.059 -0.347 0.000 0.904 152 L HN 0.323 nan 8.230 nan 0.000 0.435 153 S N -2.215 113.213 115.700 -0.453 0.000 2.631 153 S HA -0.009 4.461 4.470 -0.000 0.000 0.217 153 S C 0.498 174.986 174.600 -0.186 0.000 0.958 153 S CA 0.066 58.050 58.200 -0.360 0.000 0.920 153 S CB -0.296 62.575 63.200 -0.549 0.000 0.776 153 S HN 0.437 nan 8.310 nan 0.000 0.517 154 D N 1.075 121.384 120.400 -0.151 0.000 2.689 154 D HA -0.114 4.526 4.640 -0.000 0.000 0.237 154 D C 0.863 177.122 176.300 -0.068 0.000 1.148 154 D CA 1.157 55.104 54.000 -0.088 0.000 0.656 154 D CB -1.566 39.198 40.800 -0.060 0.000 1.050 154 D HN 0.906 nan 8.370 nan 0.000 0.426 155 G N -0.788 107.967 108.800 -0.074 0.000 2.283 155 G HA2 0.035 3.995 3.960 -0.000 0.000 0.280 155 G HA3 0.035 3.995 3.960 -0.000 0.000 0.280 155 G C 1.269 176.160 174.900 -0.014 0.000 1.029 155 G CA 0.907 45.987 45.100 -0.033 0.000 0.840 155 G HN 1.713 nan 8.290 nan 0.000 0.505 156 G N -1.477 107.304 108.800 -0.031 0.000 2.176 156 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 156 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 156 G C 0.887 175.786 174.900 -0.001 0.000 0.986 156 G CA 1.092 46.194 45.100 0.004 0.000 0.643 156 G HN 0.924 nan 8.290 nan 0.000 0.522 157 K N -0.015 120.375 120.400 -0.018 0.000 2.365 157 K HA 0.222 4.541 4.320 -0.000 0.000 0.197 157 K C 0.659 177.253 176.600 -0.011 0.000 1.042 157 K CA 1.182 57.463 56.287 -0.009 0.000 0.987 157 K CB 0.300 32.792 32.500 -0.012 0.000 0.779 157 K HN 0.349 nan 8.250 nan 0.000 0.484 158 T N 1.294 115.831 114.554 -0.028 0.000 2.824 158 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 158 T C -0.509 174.181 174.700 -0.017 0.000 0.993 158 T CA -0.793 61.294 62.100 -0.022 0.000 0.967 158 T CB 1.358 70.205 68.868 -0.035 0.000 0.960 158 T HN -0.119 nan 8.240 nan 0.000 0.441 159 M N 2.879 122.491 119.600 0.021 0.000 2.188 159 M HA 0.214 4.694 4.480 -0.000 0.000 0.354 159 M C 0.051 176.396 176.300 0.076 0.000 1.342 159 M CA -0.539 54.796 55.300 0.059 0.000 1.117 159 M CB 0.591 33.237 32.600 0.077 0.000 1.670 159 M HN 0.271 nan 8.290 nan 0.000 0.466 160 V N 4.572 124.554 119.914 0.113 0.000 2.229 160 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 160 V C 1.084 177.367 176.094 0.316 0.000 1.243 160 V CA -0.305 62.105 62.300 0.183 0.000 1.176 160 V CB -1.173 30.762 31.823 0.187 0.000 1.323 160 V HN 0.978 nan 8.190 nan 0.000 0.499 161 T N 0.794 115.482 114.554 0.224 0.000 2.788 161 T HA 0.253 4.603 4.350 -0.000 0.000 0.280 161 T C 1.308 175.976 174.700 -0.054 0.000 0.984 161 T CA -0.438 61.773 62.100 0.184 0.000 0.972 161 T CB 1.214 70.119 68.868 0.061 0.000 1.039 161 T HN 0.413 nan 8.240 nan 0.000 0.530 162 R N 0.352 120.463 120.500 -0.648 0.000 2.096 162 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 162 R C 2.310 178.377 176.300 -0.388 0.000 1.139 162 R CA 2.228 57.597 56.100 -1.218 0.000 0.952 162 R CB -0.381 29.355 30.300 -0.940 0.000 0.854 162 R HN 0.859 nan 8.270 nan 0.000 0.436 163 E N -0.138 119.952 120.200 -0.183 0.000 2.072 163 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 163 E C 2.045 178.651 176.600 0.010 0.000 0.985 163 E CA 1.023 57.384 56.400 -0.064 0.000 0.801 163 E CB 0.028 29.704 29.700 -0.040 0.000 0.750 163 E HN 0.326 nan 8.360 nan 0.000 0.452 164 I N 0.613 121.207 120.570 0.040 0.000 2.179 164 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 164 I C 2.292 178.503 176.117 0.158 0.000 1.088 164 I CA 1.230 62.580 61.300 0.084 0.000 1.357 164 I CB -0.945 37.106 38.000 0.086 0.000 1.051 164 I HN 0.122 nan 8.210 nan 0.000 0.409 165 F N 2.013 122.007 119.950 0.074 0.000 2.126 165 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 165 F C 2.535 178.444 175.800 0.182 0.000 1.096 165 F CA 1.816 59.925 58.000 0.182 0.000 1.255 165 F CB -0.251 38.947 39.000 0.329 0.000 0.997 165 F HN 0.048 nan 8.300 nan 0.000 0.479 166 A N 0.134 123.068 122.820 0.189 0.000 1.902 166 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 166 A C 2.343 180.003 177.584 0.127 0.000 1.181 166 A CA 1.764 53.862 52.037 0.102 0.000 0.623 166 A CB -0.734 18.284 19.000 0.031 0.000 0.818 166 A HN 0.437 nan 8.150 nan 0.000 0.443 167 R N -0.845 119.710 120.500 0.090 0.000 2.092 167 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 167 R C 2.054 178.401 176.300 0.079 0.000 1.119 167 R CA 1.216 57.364 56.100 0.081 0.000 0.970 167 R CB -0.358 29.971 30.300 0.049 0.000 0.864 167 R HN 0.533 nan 8.270 nan 0.000 0.440 168 L N -0.613 120.635 121.223 0.042 0.000 2.056 168 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 168 L C 2.388 179.238 176.870 -0.034 0.000 1.078 168 L CA 0.962 55.784 54.840 -0.030 0.000 0.749 168 L CB -0.548 41.461 42.059 -0.084 0.000 0.901 168 L HN 0.452 nan 8.230 nan 0.000 0.433 169 W N 1.279 122.452 121.300 -0.212 0.000 2.315 169 W HA -0.271 4.389 4.660 -0.000 0.000 0.323 169 W C 2.340 178.974 176.519 0.193 0.000 1.233 169 W CA 2.432 59.731 57.345 -0.077 0.000 1.267 169 W CB -0.547 28.880 29.460 -0.055 0.000 1.160 169 W HN 0.152 nan 8.180 nan 0.000 0.474 170 T N 0.607 115.428 114.554 0.445 0.000 2.635 170 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 170 T C 1.593 176.410 174.700 0.195 0.000 1.040 170 T CA 2.169 64.474 62.100 0.342 0.000 1.156 170 T CB -0.646 68.358 68.868 0.226 0.000 0.863 170 T HN 0.285 nan 8.240 nan 0.000 0.430 171 E N -0.387 119.871 120.200 0.096 0.000 2.118 171 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 171 E C 1.924 178.477 176.600 -0.079 0.000 0.992 171 E CA 1.078 57.486 56.400 0.013 0.000 0.804 171 E CB -0.239 29.458 29.700 -0.005 0.000 0.741 171 E HN 0.667 nan 8.360 nan 0.000 0.458 172 Y N -0.193 119.939 120.300 -0.281 0.000 2.081 172 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 172 Y C 1.720 177.305 175.900 -0.525 0.000 1.163 172 Y CA 2.175 59.965 58.100 -0.517 0.000 1.135 172 Y CB -0.398 37.550 38.460 -0.853 0.000 0.970 172 Y HN 0.055 nan 8.280 nan 0.000 0.498 173 F N -1.210 118.605 119.950 -0.225 0.000 2.456 173 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 173 F C 2.143 177.767 175.800 -0.292 0.000 1.104 173 F CA 1.134 58.906 58.000 -0.380 0.000 1.435 173 F CB 0.041 38.853 39.000 -0.313 0.000 1.078 173 F HN 0.133 nan 8.300 nan 0.000 0.546 174 V N -4.858 115.053 119.914 -0.005 0.000 3.539 174 V HA 0.234 4.354 4.120 -0.000 0.000 0.262 174 V C 0.754 176.829 176.094 -0.031 0.000 1.381 174 V CA -0.001 62.315 62.300 0.026 0.000 1.060 174 V CB -0.175 31.715 31.823 0.111 0.000 0.842 174 V HN 0.024 nan 8.190 nan 0.000 0.445 175 S N 1.711 117.371 115.700 -0.066 0.000 2.549 175 S HA 0.149 4.619 4.470 -0.000 0.000 0.283 175 S C 0.775 175.389 174.600 0.024 0.000 1.320 175 S CA 0.431 58.621 58.200 -0.016 0.000 1.058 175 S CB -0.074 63.121 63.200 -0.010 0.000 0.882 175 S HN 0.648 nan 8.310 nan 0.000 0.498 176 N N 2.384 121.140 118.700 0.094 0.000 2.270 176 N HA 0.019 4.759 4.740 -0.000 0.000 0.198 176 N C -0.766 174.847 175.510 0.172 0.000 1.117 176 N CA -0.145 53.023 53.050 0.197 0.000 0.845 176 N CB 0.159 38.718 38.487 0.119 0.000 0.980 176 N HN 0.604 nan 8.380 nan 0.000 0.486 177 D N 0.791 121.263 120.400 0.118 0.000 2.347 177 D HA 0.112 4.752 4.640 -0.000 0.000 0.235 177 D C 0.895 177.182 176.300 -0.022 0.000 1.149 177 D CA -0.232 53.777 54.000 0.015 0.000 0.850 177 D CB 0.781 41.589 40.800 0.013 0.000 1.061 177 D HN 0.087 nan 8.370 nan 0.000 0.487 178 R N 2.228 122.565 120.500 -0.272 0.000 2.285 178 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 178 R C 1.737 177.965 176.300 -0.120 0.000 1.068 178 R CA 0.850 56.710 56.100 -0.399 0.000 1.004 178 R CB 0.208 30.131 30.300 -0.627 0.000 0.873 178 R HN 0.412 nan 8.270 nan 0.000 0.467 179 G N 0.572 109.336 108.800 -0.059 0.000 2.985 179 G HA2 0.177 4.137 3.960 -0.000 0.000 0.209 179 G HA3 0.177 4.137 3.960 -0.000 0.000 0.209 179 G C 0.301 175.219 174.900 0.031 0.000 1.165 179 G CA -0.032 45.069 45.100 0.000 0.000 0.776 179 G HN 0.303 nan 8.290 nan 0.000 0.541 180 A N 0.324 123.159 122.820 0.025 0.000 2.440 180 A HA 0.436 4.756 4.320 -0.000 0.000 0.251 180 A C 1.358 178.967 177.584 0.043 0.000 1.089 180 A CA -0.200 51.852 52.037 0.024 0.000 0.779 180 A CB 0.603 19.611 19.000 0.013 0.000 1.022 180 A HN 0.263 nan 8.150 nan 0.000 0.492 181 K N 2.211 122.640 120.400 0.048 0.000 2.097 181 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 181 K C 2.020 178.641 176.600 0.035 0.000 1.049 181 K CA 1.541 57.876 56.287 0.079 0.000 0.933 181 K CB -0.153 32.355 32.500 0.014 0.000 0.717 181 K HN 0.859 nan 8.250 nan 0.000 0.442 182 G N 1.566 110.344 108.800 -0.037 0.000 2.470 182 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 182 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 182 G C 1.181 176.002 174.900 -0.132 0.000 1.121 182 G CA 0.504 45.543 45.100 -0.101 0.000 0.766 182 G HN 0.231 nan 8.290 nan 0.000 0.553 183 N N 0.824 119.422 118.700 -0.170 0.000 2.258 183 N HA -0.084 4.656 4.740 -0.000 0.000 0.187 183 N C 1.182 176.494 175.510 -0.330 0.000 1.012 183 N CA 0.850 53.726 53.050 -0.291 0.000 0.870 183 N CB -0.265 37.998 38.487 -0.374 0.000 0.977 183 N HN 0.462 nan 8.380 nan 0.000 0.434 184 H N -0.481 118.576 119.070 -0.021 0.000 2.505 184 H HA 0.137 4.693 4.556 -0.000 0.000 0.289 184 H C 1.489 176.706 175.328 -0.184 0.000 1.052 184 H CA -0.332 55.688 56.048 -0.047 0.000 1.156 184 H CB 0.215 29.963 29.762 -0.023 0.000 1.507 184 H HN 0.067 nan 8.280 nan 0.000 0.548 185 L N 0.332 121.328 121.223 -0.379 0.000 2.127 185 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 185 L C 0.595 176.977 176.870 -0.813 0.000 1.089 185 L CA 1.645 56.069 54.840 -0.694 0.000 0.757 185 L CB -0.335 40.981 42.059 -1.239 0.000 0.899 185 L HN 0.018 nan 8.230 nan 0.000 0.434 186 F N 0.185 119.889 119.950 -0.410 0.000 2.923 186 F HA 0.648 5.175 4.527 0.000 0.000 0.314 186 F C 0.967 176.669 175.800 -0.164 0.000 1.196 186 F CA -0.484 57.219 58.000 -0.495 0.000 1.320 186 F CB -0.411 38.336 39.000 -0.422 0.000 0.953 186 F HN 0.054 nan 8.300 nan 0.000 0.505 187 G N -0.123 108.717 108.800 0.067 0.000 2.617 187 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 187 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 187 G C -0.397 174.634 174.900 0.220 0.000 1.214 187 G CA -1.303 43.905 45.100 0.181 0.000 0.796 187 G HN 0.037 nan 8.290 nan 0.000 0.654 188 T N 1.776 116.467 114.554 0.228 0.000 2.908 188 T HA 0.341 4.691 4.350 -0.000 0.000 0.301 188 T C 1.066 175.956 174.700 0.317 0.000 1.019 188 T CA 0.345 62.622 62.100 0.295 0.000 1.152 188 T CB 0.186 69.121 68.868 0.111 0.000 0.966 188 T HN 0.530 nan 8.240 nan 0.000 0.540 189 L N 3.767 125.268 121.223 0.463 0.000 2.275 189 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 189 L C 0.341 177.366 176.870 0.259 0.000 1.046 189 L CA -0.943 54.051 54.840 0.256 0.000 0.805 189 L CB 0.898 43.034 42.059 0.128 0.000 1.193 189 L HN 0.446 nan 8.230 nan 0.000 0.426 190 K N 4.607 125.103 120.400 0.160 0.000 2.316 190 K HA 0.563 4.883 4.320 -0.000 0.000 0.289 190 K C -0.631 176.028 176.600 0.098 0.000 1.070 190 K CA 0.250 56.606 56.287 0.116 0.000 0.928 190 K CB 0.624 33.169 32.500 0.077 0.000 1.039 190 K HN 0.386 nan 8.250 nan 0.000 0.480 191 L N 0.000 121.272 121.223 0.082 0.000 2.949 191 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 191 L CA 0.000 54.855 54.840 0.024 0.000 0.813 191 L CB 0.000 42.064 42.059 0.008 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502