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 3e49_1_A DATA FIRST_RESID 4 DATA SEQUENCE SRKVIITCAV TGAIHTPSXS PYLPVTPDEV AQASIGAAEA GAAVIHLHAR DATA SEQUENCE DPRDGRPTQD PAAFAEFLPR IKSNTDAVIN LTTGGSPHXT VEERLRPATH DATA SEQUENCE YXPELASLNX GSXNFGLYPX LERFKEFAHG WEREHLERSR DLVFKNTFAD DATA SEQUENCE IEFILKTCGG NGTRFEFECY DTSHLYNLAH FVDRKLATPP FFVQTVFGLL DATA SEQUENCE GGIGPHPEDL AHXRRTADRL FGADYVWSIL GAGRHQIPLA SIGAAQGANV DATA SEQUENCE RVGLEDSLWI APGELAETNA AQVRKIRQVI EGLSLEVASP AEARTXLGLK DATA SEQUENCE GPQNVNF 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 5 R N 2.081 122.584 120.500 0.005 0.000 2.334 5 R HA 0.284 4.624 4.340 0.000 0.000 0.220 5 R C 0.320 176.623 176.300 0.005 0.000 0.917 5 R CA -0.101 56.004 56.100 0.008 0.000 1.073 5 R CB -0.420 29.886 30.300 0.009 0.000 1.056 5 R HN 0.528 nan 8.270 nan 0.000 0.506 6 K N 0.772 121.172 120.400 0.000 0.000 2.218 6 K HA 0.311 4.631 4.320 0.000 0.000 0.276 6 K C -0.071 176.528 176.600 -0.001 0.000 1.022 6 K CA -0.286 56.000 56.287 -0.002 0.000 0.946 6 K CB 1.650 34.146 32.500 -0.008 0.000 1.000 6 K HN -0.032 nan 8.250 nan 0.000 0.468 7 V N 4.686 124.600 119.914 -0.001 0.000 2.383 7 V HA 0.243 4.363 4.120 0.000 0.000 0.275 7 V C 0.523 176.619 176.094 0.005 0.000 1.036 7 V CA -0.702 61.599 62.300 0.002 0.000 0.889 7 V CB 0.644 32.465 31.823 -0.003 0.000 0.985 7 V HN 0.556 nan 8.190 nan 0.000 0.459 8 I N 6.131 126.709 120.570 0.013 0.000 2.396 8 I HA 0.280 4.450 4.170 0.000 0.000 0.289 8 I C -0.035 176.111 176.117 0.048 0.000 1.056 8 I CA 0.205 61.517 61.300 0.019 0.000 1.365 8 I CB 0.567 38.571 38.000 0.007 0.000 1.407 8 I HN 0.443 nan 8.210 nan 0.000 0.509 9 I N 6.283 126.877 120.570 0.040 0.000 2.304 9 I HA 0.208 4.378 4.170 0.000 0.000 0.291 9 I C 0.155 176.318 176.117 0.077 0.000 1.018 9 I CA -0.170 61.160 61.300 0.050 0.000 1.260 9 I CB 1.156 39.175 38.000 0.031 0.000 1.390 9 I HN 0.501 nan 8.210 nan 0.000 0.475 10 T N 5.282 119.901 114.554 0.109 0.000 2.799 10 T HA 0.215 4.565 4.350 0.000 0.000 0.286 10 T C -0.630 174.126 174.700 0.093 0.000 0.973 10 T CA -0.276 61.906 62.100 0.136 0.000 1.035 10 T CB 1.126 70.117 68.868 0.204 0.000 0.932 10 T HN 0.607 nan 8.240 nan 0.000 0.469 11 C N 4.110 123.469 119.300 0.097 0.000 2.301 11 C HA 0.774 5.234 4.460 0.000 0.000 0.323 11 C C 0.404 175.459 174.990 0.109 0.000 1.265 11 C CA -0.671 58.393 59.018 0.077 0.000 1.503 11 C CB -1.257 26.515 27.740 0.053 0.000 2.195 11 C HN 0.985 nan 8.230 nan 0.000 0.477 12 A N 5.432 128.307 122.820 0.092 0.000 2.366 12 A HA 0.463 4.783 4.320 0.000 0.000 0.322 12 A C 0.958 178.597 177.584 0.093 0.000 1.397 12 A CA -0.024 52.098 52.037 0.141 0.000 0.984 12 A CB 0.287 19.295 19.000 0.013 0.000 1.149 12 A HN 1.697 nan 8.150 nan 0.000 0.540 13 V N 0.909 120.872 119.914 0.081 0.000 2.719 13 V HA 0.020 4.140 4.120 0.000 0.000 0.252 13 V C 1.217 177.300 176.094 -0.019 0.000 1.065 13 V CA 2.469 64.773 62.300 0.007 0.000 1.086 13 V CB -0.302 31.493 31.823 -0.048 0.000 0.700 13 V HN 0.766 nan 8.190 nan 0.000 0.467 14 T N -2.306 112.234 114.554 -0.023 0.000 3.417 14 T HA 0.438 4.788 4.350 0.000 0.000 0.279 14 T C 1.101 175.728 174.700 -0.121 0.000 0.918 14 T CA 1.345 63.410 62.100 -0.057 0.000 1.005 14 T CB -0.003 68.808 68.868 -0.095 0.000 1.212 14 T HN 1.534 nan 8.240 nan 0.000 0.510 15 G N 1.253 109.885 108.800 -0.280 0.000 2.575 15 G HA2 0.053 4.014 3.960 0.000 0.000 0.267 15 G HA3 0.053 4.014 3.960 0.000 0.000 0.267 15 G C 0.609 175.160 174.900 -0.581 0.000 1.264 15 G CA 0.131 44.743 45.100 -0.814 0.000 0.935 15 G HN 1.443 nan 8.290 nan 0.000 0.568 16 A N -1.757 120.822 122.820 -0.402 0.000 2.600 16 A HA 0.651 4.971 4.320 0.000 0.000 0.252 16 A C 1.942 179.536 177.584 0.016 0.000 1.200 16 A CA 0.982 52.959 52.037 -0.101 0.000 0.981 16 A CB 0.240 19.265 19.000 0.042 0.000 1.207 16 A HN 0.651 nan 8.150 nan 0.000 0.577 17 I N -0.264 120.284 120.570 -0.037 0.000 2.270 17 I HA 0.007 4.177 4.170 0.000 0.000 0.239 17 I C 0.896 177.099 176.117 0.143 0.000 1.080 17 I CA 0.406 61.745 61.300 0.065 0.000 1.383 17 I CB -0.328 37.604 38.000 -0.113 0.000 1.097 17 I HN 0.353 nan 8.210 nan 0.000 0.420 18 H N 0.575 119.698 119.070 0.088 0.000 2.852 18 H HA 0.093 4.649 4.556 0.000 0.000 0.362 18 H C 0.340 175.667 175.328 -0.002 0.000 1.122 18 H CA 0.075 56.132 56.048 0.015 0.000 1.419 18 H CB 0.489 30.217 29.762 -0.058 0.000 1.401 18 H HN 0.191 nan 8.280 nan 0.000 0.609 19 T N -0.313 114.284 114.554 0.071 0.000 2.918 19 T HA 0.202 4.552 4.350 0.000 0.000 0.286 19 T C -1.992 172.687 174.700 -0.036 0.000 1.026 19 T CA -2.313 59.784 62.100 -0.005 0.000 1.031 19 T CB 1.781 70.528 68.868 -0.202 0.000 1.046 19 T HN 0.280 nan 8.240 nan 0.000 0.479 20 P HA 0.007 nan 4.420 nan 0.000 0.218 20 P C 0.587 177.859 177.300 -0.046 0.000 1.148 20 P CA 0.652 63.756 63.100 0.008 0.000 0.822 20 P CB -0.003 31.753 31.700 0.093 0.000 0.784 24 P HA 0.095 nan 4.420 nan 0.000 0.237 24 P C 0.401 177.414 177.300 -0.478 0.000 1.178 24 P CA 0.611 63.432 63.100 -0.466 0.000 0.766 24 P CB -0.216 31.119 31.700 -0.609 0.000 0.876 25 Y N -0.794 119.451 120.300 -0.092 0.000 2.457 25 Y HA 0.230 4.780 4.550 0.000 0.000 0.263 25 Y C 1.252 177.096 175.900 -0.094 0.000 1.164 25 Y CA -0.926 57.121 58.100 -0.088 0.000 1.274 25 Y CB -0.597 37.805 38.460 -0.097 0.000 1.097 25 Y HN -0.138 nan 8.280 nan 0.000 0.523 26 L N 4.090 125.305 121.223 -0.015 0.000 2.500 26 L HA 0.273 4.613 4.340 0.000 0.000 0.272 26 L C -2.598 174.254 176.870 -0.030 0.000 1.149 26 L CA -2.111 52.710 54.840 -0.031 0.000 0.897 26 L CB 0.178 42.205 42.059 -0.054 0.000 1.178 26 L HN -0.145 nan 8.230 nan 0.000 0.473 27 P HA 0.093 nan 4.420 nan 0.000 0.271 27 P C 0.038 177.292 177.300 -0.077 0.000 1.220 27 P CA -0.134 62.930 63.100 -0.061 0.000 0.768 27 P CB 1.186 32.831 31.700 -0.091 0.000 0.848 28 V N 1.497 121.371 119.914 -0.066 0.000 2.948 28 V HA 0.045 4.165 4.120 0.000 0.000 0.234 28 V C 1.118 177.171 176.094 -0.068 0.000 1.205 28 V CA 1.227 63.487 62.300 -0.065 0.000 1.234 28 V CB -0.404 31.397 31.823 -0.037 0.000 1.020 28 V HN 0.566 nan 8.190 nan 0.000 0.491 29 T N -1.199 113.327 114.554 -0.047 0.000 2.868 29 T HA 0.216 4.566 4.350 0.000 0.000 0.292 29 T C -1.603 173.092 174.700 -0.008 0.000 1.028 29 T CA -1.301 60.786 62.100 -0.022 0.000 1.059 29 T CB 1.202 70.065 68.868 -0.009 0.000 0.991 29 T HN 0.015 nan 8.240 nan 0.000 0.531 30 P HA -0.076 nan 4.420 nan 0.000 0.216 30 P C 1.594 178.945 177.300 0.085 0.000 1.154 30 P CA 2.018 65.229 63.100 0.184 0.000 0.865 30 P CB -0.475 31.325 31.700 0.166 0.000 0.789 31 D N -0.215 120.209 120.400 0.039 0.000 2.117 31 D HA -0.213 4.428 4.640 0.000 0.000 0.197 31 D C 1.842 178.134 176.300 -0.014 0.000 0.987 31 D CA 1.428 55.439 54.000 0.019 0.000 0.829 31 D CB -1.090 39.718 40.800 0.014 0.000 0.961 31 D HN 0.346 nan 8.370 nan 0.000 0.460 32 E N -0.389 119.791 120.200 -0.033 0.000 2.072 32 E HA -0.044 4.306 4.350 0.000 0.000 0.191 32 E C 2.512 179.050 176.600 -0.103 0.000 0.985 32 E CA 0.873 57.242 56.400 -0.052 0.000 0.801 32 E CB 0.120 29.791 29.700 -0.047 0.000 0.750 32 E HN 0.421 nan 8.360 nan 0.000 0.452 33 V N 1.333 121.138 119.914 -0.181 0.000 2.295 33 V HA -0.281 3.839 4.120 0.000 0.000 0.246 33 V C 2.292 178.219 176.094 -0.277 0.000 1.049 33 V CA 1.911 64.001 62.300 -0.349 0.000 1.024 33 V CB -0.667 30.695 31.823 -0.769 0.000 0.648 33 V HN 0.328 nan 8.190 nan 0.000 0.447 34 A N -0.885 121.837 122.820 -0.163 0.000 1.877 34 A HA -0.221 4.099 4.320 0.000 0.000 0.216 34 A C 2.169 179.730 177.584 -0.038 0.000 1.186 34 A CA 1.512 53.516 52.037 -0.054 0.000 0.620 34 A CB -0.466 18.561 19.000 0.046 0.000 0.822 34 A HN 0.510 nan 8.150 nan 0.000 0.443 35 Q N -0.407 119.373 119.800 -0.033 0.000 2.167 35 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 35 Q C 2.383 178.366 176.000 -0.029 0.000 0.970 35 Q CA 1.496 57.287 55.803 -0.020 0.000 0.855 35 Q CB -0.836 27.896 28.738 -0.011 0.000 0.911 35 Q HN 0.656 nan 8.270 nan 0.000 0.438 36 A N 0.559 123.349 122.820 -0.050 0.000 1.908 36 A HA -0.168 4.152 4.320 0.000 0.000 0.218 36 A C 2.453 180.012 177.584 -0.041 0.000 1.181 36 A CA 1.947 53.954 52.037 -0.049 0.000 0.627 36 A CB -0.487 18.470 19.000 -0.071 0.000 0.818 36 A HN 0.344 nan 8.150 nan 0.000 0.445 37 S N -0.276 115.392 115.700 -0.054 0.000 2.371 37 S HA -0.042 4.428 4.470 0.000 0.000 0.224 37 S C 1.786 176.383 174.600 -0.005 0.000 1.029 37 S CA 1.380 59.562 58.200 -0.030 0.000 0.978 37 S CB -0.440 62.733 63.200 -0.044 0.000 0.833 37 S HN 0.538 nan 8.310 nan 0.000 0.466 38 I N 1.621 122.189 120.570 -0.003 0.000 2.353 38 I HA -0.071 4.100 4.170 0.000 0.000 0.248 38 I C 2.672 178.791 176.117 0.003 0.000 1.119 38 I CA 1.039 62.343 61.300 0.007 0.000 1.417 38 I CB -0.760 37.246 38.000 0.011 0.000 1.078 38 I HN 0.354 nan 8.210 nan 0.000 0.421 39 G N 0.592 109.390 108.800 -0.004 0.000 2.422 39 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 39 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 39 G C 1.873 176.770 174.900 -0.004 0.000 1.146 39 G CA 0.808 45.904 45.100 -0.006 0.000 0.769 39 G HN 0.476 nan 8.290 nan 0.000 0.547 40 A N 1.198 124.017 122.820 -0.002 0.000 1.902 40 A HA 0.283 4.603 4.320 0.000 0.000 0.217 40 A C 2.818 180.408 177.584 0.010 0.000 1.181 40 A CA 2.219 54.258 52.037 0.004 0.000 0.623 40 A CB -0.786 18.220 19.000 0.010 0.000 0.818 40 A HN 0.745 nan 8.150 nan 0.000 0.443 41 A N -0.168 122.659 122.820 0.013 0.000 1.902 41 A HA -0.170 4.150 4.320 0.000 0.000 0.217 41 A C 1.894 179.484 177.584 0.010 0.000 1.181 41 A CA 1.637 53.683 52.037 0.015 0.000 0.623 41 A CB -0.568 18.444 19.000 0.019 0.000 0.818 41 A HN 0.629 nan 8.150 nan 0.000 0.443 42 E N -0.316 119.888 120.200 0.007 0.000 2.160 42 E HA -0.122 4.228 4.350 0.000 0.000 0.195 42 E C 2.047 178.649 176.600 0.002 0.000 0.991 42 E CA 0.938 57.341 56.400 0.004 0.000 0.810 42 E CB -0.245 29.456 29.700 0.002 0.000 0.742 42 E HN 0.627 nan 8.360 nan 0.000 0.466 43 A N -0.135 122.686 122.820 0.001 0.000 2.167 43 A HA 0.183 4.503 4.320 0.000 0.000 0.214 43 A C 1.728 179.314 177.584 0.003 0.000 1.151 43 A CA 1.080 53.117 52.037 0.000 0.000 0.735 43 A CB 0.040 19.038 19.000 -0.003 0.000 0.802 43 A HN 0.369 nan 8.150 nan 0.000 0.467 44 G N -2.672 106.132 108.800 0.006 0.000 2.227 44 G HA2 0.224 4.184 3.960 0.000 0.000 0.168 44 G HA3 0.224 4.184 3.960 0.000 0.000 0.168 44 G C 0.307 175.215 174.900 0.012 0.000 1.006 44 G CA -0.050 45.055 45.100 0.007 0.000 0.684 44 G HN 1.372 nan 8.290 nan 0.000 0.489 45 A N 0.566 123.397 122.820 0.018 0.000 2.492 45 A HA 0.746 5.066 4.320 0.000 0.000 0.254 45 A C 1.465 179.065 177.584 0.027 0.000 1.091 45 A CA 1.272 53.326 52.037 0.028 0.000 0.768 45 A CB 0.762 19.783 19.000 0.035 0.000 1.028 45 A HN 1.651 nan 8.150 nan 0.000 0.498 46 A N 2.820 125.655 122.820 0.026 0.000 2.147 46 A HA 0.457 4.778 4.320 0.000 0.000 0.211 46 A C 0.520 178.120 177.584 0.025 0.000 1.160 46 A CA 0.721 52.767 52.037 0.015 0.000 0.781 46 A CB 0.174 19.171 19.000 -0.005 0.000 0.842 46 A HN 0.863 nan 8.150 nan 0.000 0.475 47 V N 1.850 121.796 119.914 0.054 0.000 2.638 47 V HA 0.384 4.504 4.120 0.000 0.000 0.306 47 V C -1.182 174.980 176.094 0.114 0.000 1.052 47 V CA -0.616 61.735 62.300 0.085 0.000 0.885 47 V CB 1.837 33.732 31.823 0.120 0.000 0.999 47 V HN 0.243 nan 8.190 nan 0.000 0.424 48 I N 3.582 124.220 120.570 0.114 0.000 2.354 48 I HA 0.357 4.528 4.170 0.000 0.000 0.286 48 I C -0.162 176.054 176.117 0.165 0.000 1.007 48 I CA -0.346 61.026 61.300 0.119 0.000 1.167 48 I CB 1.010 39.054 38.000 0.073 0.000 1.320 48 I HN 0.782 nan 8.210 nan 0.000 0.458 49 H N 7.130 126.263 119.070 0.105 0.000 2.604 49 H HA 0.631 5.187 4.556 0.000 0.000 0.306 49 H C -1.299 174.124 175.328 0.159 0.000 1.075 49 H CA -0.217 55.916 56.048 0.141 0.000 1.357 49 H CB 0.949 30.804 29.762 0.155 0.000 1.426 49 H HN 0.511 nan 8.280 nan 0.000 0.470 50 L N 6.097 127.303 121.223 -0.027 0.000 2.365 50 L HA 0.419 4.759 4.340 0.000 0.000 0.273 50 L C -0.295 176.705 176.870 0.218 0.000 1.000 50 L CA -0.620 54.287 54.840 0.112 0.000 0.819 50 L CB 1.802 43.959 42.059 0.163 0.000 1.284 50 L HN 0.746 nan 8.230 nan 0.000 0.418 51 H N 0.952 120.052 119.070 0.050 0.000 2.855 51 H HA 0.781 5.337 4.556 0.000 0.000 0.363 51 H C -0.797 174.433 175.328 -0.164 0.000 1.185 51 H CA -1.057 55.036 56.048 0.076 0.000 1.174 51 H CB 2.442 32.233 29.762 0.048 0.000 1.857 51 H HN 0.665 nan 8.280 nan 0.000 0.565 52 A N 1.431 124.132 122.820 -0.199 0.000 2.356 52 A HA 0.664 4.985 4.320 0.000 0.000 0.323 52 A C -0.427 177.054 177.584 -0.172 0.000 1.119 52 A CA -0.674 51.153 52.037 -0.349 0.000 0.790 52 A CB 1.433 19.866 19.000 -0.944 0.000 1.273 52 A HN 0.693 nan 8.150 nan 0.000 0.452 53 R N 0.505 120.915 120.500 -0.150 0.000 2.807 53 R HA 0.339 4.679 4.340 0.000 0.000 0.276 53 R C -1.423 174.781 176.300 -0.159 0.000 0.979 53 R CA -0.914 55.089 56.100 -0.162 0.000 0.928 53 R CB 1.763 31.978 30.300 -0.142 0.000 1.191 53 R HN 0.805 nan 8.270 nan 0.000 0.471 54 D N 3.319 123.591 120.400 -0.213 0.000 2.358 54 D HA 0.046 4.686 4.640 0.000 0.000 0.258 54 D C -1.484 174.727 176.300 -0.149 0.000 1.223 54 D CA -1.875 52.013 54.000 -0.186 0.000 0.886 54 D CB 1.251 41.901 40.800 -0.250 0.000 1.120 54 D HN 0.186 nan 8.370 nan 0.000 0.482 55 P HA -0.051 nan 4.420 nan 0.000 0.234 55 P C 0.910 178.179 177.300 -0.051 0.000 1.167 55 P CA 0.623 63.686 63.100 -0.062 0.000 0.763 55 P CB 0.385 32.063 31.700 -0.036 0.000 0.835 56 R N 0.492 120.952 120.500 -0.067 0.000 2.100 56 R HA -0.021 4.319 4.340 0.000 0.000 0.220 56 R C 1.102 177.366 176.300 -0.060 0.000 1.091 56 R CA 1.643 57.722 56.100 -0.034 0.000 0.986 56 R CB -0.181 30.103 30.300 -0.028 0.000 0.888 56 R HN 0.285 nan 8.270 nan 0.000 0.444 57 D N -2.511 117.778 120.400 -0.186 0.000 2.525 57 D HA 0.114 4.754 4.640 0.000 0.000 0.231 57 D C 0.906 177.058 176.300 -0.247 0.000 1.216 57 D CA 0.433 54.154 54.000 -0.466 0.000 0.813 57 D CB 0.558 41.148 40.800 -0.350 0.000 1.108 57 D HN 0.167 nan 8.370 nan 0.000 0.524 58 G N 1.806 110.507 108.800 -0.165 0.000 2.168 58 G HA2 -0.381 3.580 3.960 0.000 0.000 0.263 58 G HA3 -0.381 3.580 3.960 0.000 0.000 0.263 58 G C 0.357 175.082 174.900 -0.291 0.000 0.977 58 G CA 0.364 45.417 45.100 -0.079 0.000 0.659 58 G HN 0.799 nan 8.290 nan 0.000 0.533 59 R N 0.248 120.245 120.500 -0.837 0.000 2.643 59 R HA 0.480 4.820 4.340 0.000 0.000 0.270 59 R C -2.510 173.346 176.300 -0.741 0.000 1.061 59 R CA -1.169 54.000 56.100 -1.551 0.000 1.107 59 R CB 0.251 29.459 30.300 -1.820 0.000 0.999 59 R HN 0.114 nan 8.270 nan 0.000 0.460 60 P HA 0.014 nan 4.420 nan 0.000 0.266 60 P C -0.915 176.258 177.300 -0.212 0.000 1.195 60 P CA 0.166 63.102 63.100 -0.273 0.000 0.768 60 P CB 1.115 32.724 31.700 -0.152 0.000 0.838 61 T N 2.274 116.765 114.554 -0.106 0.000 3.032 61 T HA 0.178 4.528 4.350 0.000 0.000 0.312 61 T C -0.332 174.408 174.700 0.067 0.000 1.078 61 T CA -0.463 61.605 62.100 -0.053 0.000 1.028 61 T CB 0.592 69.406 68.868 -0.090 0.000 1.091 61 T HN 0.124 nan 8.240 nan 0.000 0.457 62 Q N 2.584 122.453 119.800 0.115 0.000 2.211 62 Q HA 0.170 4.510 4.340 0.000 0.000 0.231 62 Q C -0.310 175.810 176.000 0.200 0.000 0.865 62 Q CA -0.213 55.726 55.803 0.227 0.000 0.997 62 Q CB 0.402 29.223 28.738 0.139 0.000 1.101 62 Q HN 0.652 nan 8.270 nan 0.000 0.468 63 D N 1.184 121.681 120.400 0.162 0.000 2.343 63 D HA 0.072 4.712 4.640 0.000 0.000 0.255 63 D C -1.674 174.745 176.300 0.198 0.000 1.187 63 D CA -1.969 52.092 54.000 0.102 0.000 0.875 63 D CB 1.634 42.454 40.800 0.035 0.000 1.136 63 D HN -0.063 nan 8.370 nan 0.000 0.469 64 P HA -0.167 nan 4.420 nan 0.000 0.217 64 P C 0.957 178.372 177.300 0.191 0.000 1.148 64 P CA 1.441 64.604 63.100 0.104 0.000 0.834 64 P CB 0.130 31.632 31.700 -0.331 0.000 0.783 65 A N 0.083 122.931 122.820 0.046 0.000 1.978 65 A HA -0.124 4.197 4.320 0.000 0.000 0.220 65 A C 2.265 179.863 177.584 0.022 0.000 1.170 65 A CA 1.930 53.980 52.037 0.022 0.000 0.636 65 A CB -1.468 17.519 19.000 -0.022 0.000 0.810 65 A HN 0.234 nan 8.150 nan 0.000 0.448 66 A N -1.878 120.965 122.820 0.039 0.000 2.168 66 A HA 0.201 4.521 4.320 0.000 0.000 0.215 66 A C 1.555 178.917 177.584 -0.369 0.000 1.152 66 A CA 0.948 52.919 52.037 -0.110 0.000 0.716 66 A CB -0.572 18.348 19.000 -0.133 0.000 0.794 66 A HN 0.477 nan 8.150 nan 0.000 0.465 67 F N -1.037 118.661 119.950 -0.420 0.000 2.746 67 F HA 0.283 4.810 4.527 0.000 0.000 0.297 67 F C 2.411 177.654 175.800 -0.928 0.000 1.113 67 F CA 0.201 57.551 58.000 -1.084 0.000 1.367 67 F CB -0.162 38.347 39.000 -0.818 0.000 1.111 67 F HN 0.205 nan 8.300 nan 0.000 0.590 68 A N 0.038 122.736 122.820 -0.204 0.000 1.986 68 A HA -0.252 4.068 4.320 0.000 0.000 0.220 68 A C 2.209 179.715 177.584 -0.129 0.000 1.171 68 A CA 2.243 54.238 52.037 -0.070 0.000 0.640 68 A CB -0.566 18.459 19.000 0.041 0.000 0.811 68 A HN 0.467 nan 8.150 nan 0.000 0.451 69 E N -1.018 119.075 120.200 -0.178 0.000 2.099 69 E HA -0.043 4.307 4.350 0.000 0.000 0.191 69 E C 1.768 178.344 176.600 -0.039 0.000 0.962 69 E CA 0.858 57.216 56.400 -0.069 0.000 0.826 69 E CB -0.186 29.506 29.700 -0.013 0.000 0.788 69 E HN 0.695 nan 8.360 nan 0.000 0.461 70 F N 0.787 120.698 119.950 -0.064 0.000 2.234 70 F HA 0.003 4.530 4.527 0.000 0.000 0.299 70 F C 1.775 177.516 175.800 -0.098 0.000 1.087 70 F CA 0.588 58.541 58.000 -0.077 0.000 1.340 70 F CB -0.680 38.262 39.000 -0.097 0.000 1.031 70 F HN -0.049 nan 8.300 nan 0.000 0.500 71 L N 0.625 121.740 121.223 -0.181 0.000 1.994 71 L HA -0.085 4.255 4.340 0.000 0.000 0.208 71 L C -0.124 176.749 176.870 0.005 0.000 1.071 71 L CA 1.502 56.188 54.840 -0.256 0.000 0.745 71 L CB -2.128 39.370 42.059 -0.936 0.000 0.892 71 L HN 0.114 nan 8.230 nan 0.000 0.431 72 P HA -0.153 nan 4.420 nan 0.000 0.218 72 P C 1.352 178.725 177.300 0.121 0.000 1.149 72 P CA 1.073 64.273 63.100 0.166 0.000 0.817 72 P CB 0.001 31.776 31.700 0.125 0.000 0.785 73 R N 0.164 120.721 120.500 0.095 0.000 2.073 73 R HA -0.063 4.277 4.340 0.000 0.000 0.234 73 R C 2.161 178.515 176.300 0.091 0.000 1.134 73 R CA 1.486 57.638 56.100 0.086 0.000 0.952 73 R CB -1.458 28.895 30.300 0.087 0.000 0.850 73 R HN 0.115 nan 8.270 nan 0.000 0.433 74 I N 0.496 121.133 120.570 0.111 0.000 2.142 74 I HA -0.284 3.886 4.170 0.000 0.000 0.240 74 I C 2.454 178.637 176.117 0.110 0.000 1.078 74 I CA 1.654 63.014 61.300 0.101 0.000 1.343 74 I CB -0.405 37.661 38.000 0.109 0.000 1.046 74 I HN 0.234 nan 8.210 nan 0.000 0.405 75 K N 0.886 121.383 120.400 0.161 0.000 2.160 75 K HA -0.184 4.136 4.320 0.000 0.000 0.206 75 K C 2.060 178.715 176.600 0.091 0.000 1.047 75 K CA 1.870 58.255 56.287 0.163 0.000 0.930 75 K CB 0.007 32.663 32.500 0.261 0.000 0.720 75 K HN 0.217 nan 8.250 nan 0.000 0.450 76 S N 0.738 116.487 115.700 0.083 0.000 2.461 76 S HA 0.031 4.501 4.470 0.000 0.000 0.228 76 S C 1.159 175.784 174.600 0.042 0.000 1.005 76 S CA 0.634 58.866 58.200 0.054 0.000 0.942 76 S CB -0.011 63.221 63.200 0.052 0.000 0.776 76 S HN 0.406 nan 8.310 nan 0.000 0.514 77 N N 0.407 119.135 118.700 0.047 0.000 2.220 77 N HA 0.097 4.838 4.740 0.000 0.000 0.195 77 N C 0.133 175.662 175.510 0.032 0.000 1.123 77 N CA 0.341 53.412 53.050 0.035 0.000 0.874 77 N CB 1.147 39.654 38.487 0.034 0.000 0.995 77 N HN 0.268 nan 8.380 nan 0.000 0.498 78 T N -0.605 113.972 114.554 0.039 0.000 2.885 78 T HA 0.170 4.520 4.350 0.000 0.000 0.322 78 T C -1.118 173.604 174.700 0.037 0.000 1.387 78 T CA -0.489 61.631 62.100 0.033 0.000 1.041 78 T CB 1.551 70.439 68.868 0.033 0.000 1.287 78 T HN -0.241 nan 8.240 nan 0.000 0.491 79 D N 1.756 122.171 120.400 0.025 0.000 2.340 79 D HA 0.286 4.926 4.640 0.000 0.000 0.220 79 D C 1.031 177.346 176.300 0.025 0.000 1.039 79 D CA 0.194 54.207 54.000 0.020 0.000 0.866 79 D CB 0.069 40.873 40.800 0.006 0.000 0.913 79 D HN 0.759 nan 8.370 nan 0.000 0.523 80 A N 0.682 123.521 122.820 0.032 0.000 2.565 80 A HA 0.120 4.440 4.320 0.000 0.000 0.237 80 A C 0.632 178.245 177.584 0.049 0.000 1.053 80 A CA -0.160 51.898 52.037 0.035 0.000 0.755 80 A CB 0.370 19.394 19.000 0.040 0.000 0.980 80 A HN 0.011 nan 8.150 nan 0.000 0.506 81 V N 4.333 124.270 119.914 0.039 0.000 2.529 81 V HA 0.013 4.134 4.120 0.000 0.000 0.292 81 V C 0.603 176.745 176.094 0.079 0.000 1.028 81 V CA 0.413 62.741 62.300 0.047 0.000 1.074 81 V CB 0.018 31.849 31.823 0.013 0.000 0.958 81 V HN 0.608 nan 8.190 nan 0.000 0.481 82 I N 5.068 125.706 120.570 0.113 0.000 2.352 82 I HA 0.242 4.412 4.170 0.000 0.000 0.290 82 I C 0.300 176.467 176.117 0.084 0.000 1.036 82 I CA 0.109 61.478 61.300 0.116 0.000 1.336 82 I CB 0.750 38.853 38.000 0.172 0.000 1.407 82 I HN 0.627 nan 8.210 nan 0.000 0.497 83 N N 8.508 127.246 118.700 0.062 0.000 2.483 83 N HA 0.421 5.161 4.740 0.000 0.000 0.267 83 N C -1.310 174.165 175.510 -0.058 0.000 0.998 83 N CA -0.436 52.635 53.050 0.036 0.000 0.918 83 N CB 1.092 39.652 38.487 0.121 0.000 1.215 83 N HN 0.457 nan 8.380 nan 0.000 0.500 84 L N 1.417 122.592 121.223 -0.080 0.000 2.325 84 L HA 0.401 4.741 4.340 0.000 0.000 0.279 84 L C 1.174 177.936 176.870 -0.179 0.000 1.054 84 L CA -0.811 53.950 54.840 -0.131 0.000 0.804 84 L CB 1.530 43.490 42.059 -0.164 0.000 1.200 84 L HN 0.414 nan 8.230 nan 0.000 0.436 85 T N -0.145 114.246 114.554 -0.272 0.000 2.918 85 T HA 0.126 4.476 4.350 0.000 0.000 0.302 85 T C 0.935 175.575 174.700 -0.100 0.000 1.045 85 T CA 0.080 62.021 62.100 -0.265 0.000 1.114 85 T CB 0.606 69.056 68.868 -0.697 0.000 0.965 85 T HN 0.854 nan 8.240 nan 0.000 0.540 86 T N 0.855 115.416 114.554 0.012 0.000 3.085 86 T HA 0.365 4.715 4.350 0.000 0.000 0.264 86 T C 1.475 176.238 174.700 0.106 0.000 1.019 86 T CA 0.272 62.404 62.100 0.054 0.000 0.910 86 T CB 0.288 69.202 68.868 0.078 0.000 1.059 86 T HN 0.597 nan 8.240 nan 0.000 0.542 87 G N 0.979 109.880 108.800 0.167 0.000 2.760 87 G HA2 0.506 4.466 3.960 0.000 0.000 0.214 87 G HA3 0.506 4.466 3.960 0.000 0.000 0.214 87 G C 1.141 176.185 174.900 0.240 0.000 1.212 87 G CA 0.323 45.652 45.100 0.380 0.000 0.858 87 G HN 0.986 nan 8.290 nan 0.000 0.611 88 G N -0.393 108.489 108.800 0.138 0.000 2.536 88 G HA2 -0.227 3.734 3.960 0.000 0.000 0.280 88 G HA3 -0.227 3.734 3.960 0.000 0.000 0.280 88 G C 0.544 175.538 174.900 0.156 0.000 1.152 88 G CA 0.705 45.903 45.100 0.163 0.000 0.970 88 G HN 1.452 nan 8.290 nan 0.000 0.549 89 S N 2.007 117.763 115.700 0.093 0.000 2.489 89 S HA 0.580 5.050 4.470 0.000 0.000 0.277 89 S C -0.656 173.882 174.600 -0.104 0.000 1.230 89 S CA -0.321 57.894 58.200 0.025 0.000 1.053 89 S CB 1.428 64.710 63.200 0.136 0.000 0.955 89 S HN 0.378 nan 8.310 nan 0.000 0.488 90 P HA -0.064 nan 4.420 nan 0.000 0.223 90 P C 0.174 177.335 177.300 -0.232 0.000 1.144 90 P CA 1.047 63.794 63.100 -0.589 0.000 0.783 90 P CB -0.053 30.931 31.700 -1.193 0.000 0.771 94 V N 1.124 121.028 119.914 -0.017 0.000 2.407 94 V HA 0.110 4.230 4.120 0.000 0.000 0.245 94 V C 3.392 179.469 176.094 -0.027 0.000 1.041 94 V CA 2.659 64.938 62.300 -0.035 0.000 1.040 94 V CB -1.429 30.341 31.823 -0.088 0.000 0.671 94 V HN 1.090 nan 8.190 nan 0.000 0.455 95 E N 0.397 120.571 120.200 -0.043 0.000 2.072 95 E HA -0.254 4.096 4.350 0.000 0.000 0.191 95 E C 2.150 178.757 176.600 0.012 0.000 0.985 95 E CA 1.861 58.247 56.400 -0.022 0.000 0.801 95 E CB -0.952 28.726 29.700 -0.037 0.000 0.750 95 E HN 0.793 nan 8.360 nan 0.000 0.452 96 E N 0.749 120.954 120.200 0.009 0.000 2.150 96 E HA -0.155 4.196 4.350 0.000 0.000 0.193 96 E C 2.196 178.816 176.600 0.035 0.000 0.985 96 E CA 1.201 57.612 56.400 0.019 0.000 0.814 96 E CB -0.530 29.181 29.700 0.019 0.000 0.752 96 E HN 0.612 nan 8.360 nan 0.000 0.466 97 R N -0.841 119.684 120.500 0.042 0.000 2.081 97 R HA 0.110 4.450 4.340 0.000 0.000 0.235 97 R C 2.431 178.760 176.300 0.048 0.000 1.131 97 R CA 1.364 57.498 56.100 0.057 0.000 0.960 97 R CB -0.271 30.069 30.300 0.066 0.000 0.856 97 R HN 0.380 nan 8.270 nan 0.000 0.436 98 L N 0.128 121.385 121.223 0.056 0.000 2.554 98 L HA 0.014 4.354 4.340 0.000 0.000 0.226 98 L C 2.154 179.046 176.870 0.035 0.000 1.137 98 L CA 0.323 55.203 54.840 0.068 0.000 0.863 98 L CB -0.086 42.058 42.059 0.142 0.000 0.985 98 L HN 0.139 nan 8.230 nan 0.000 0.451 99 R N 0.380 120.888 120.500 0.014 0.000 2.083 99 R HA -0.175 4.165 4.340 0.000 0.000 0.237 99 R C -0.386 175.876 176.300 -0.063 0.000 1.137 99 R CA 1.576 57.666 56.100 -0.017 0.000 0.951 99 R CB -1.541 28.740 30.300 -0.031 0.000 0.851 99 R HN 0.329 nan 8.270 nan 0.000 0.434 100 P HA -0.135 nan 4.420 nan 0.000 0.215 100 P C 1.012 178.274 177.300 -0.064 0.000 1.157 100 P CA 1.809 64.788 63.100 -0.202 0.000 0.868 100 P CB -0.048 31.285 31.700 -0.611 0.000 0.788 101 A N -0.428 122.352 122.820 -0.067 0.000 1.873 101 A HA -0.176 4.145 4.320 0.000 0.000 0.215 101 A C 2.253 179.839 177.584 0.003 0.000 1.186 101 A CA 2.629 54.656 52.037 -0.017 0.000 0.616 101 A CB -2.021 16.981 19.000 0.003 0.000 0.823 101 A HN 0.341 nan 8.150 nan 0.000 0.442 102 T N -3.016 111.540 114.554 0.003 0.000 2.867 102 T HA -0.176 4.174 4.350 0.000 0.000 0.268 102 T C 1.804 176.483 174.700 -0.034 0.000 1.057 102 T CA 1.783 63.880 62.100 -0.006 0.000 1.136 102 T CB -0.493 68.386 68.868 0.019 0.000 0.874 102 T HN 0.692 nan 8.240 nan 0.000 0.466 103 H N 0.318 119.293 119.070 -0.159 0.000 2.343 103 H HA 0.225 4.781 4.556 0.000 0.000 0.303 103 H C 0.305 175.479 175.328 -0.257 0.000 1.068 103 H CA 0.676 56.558 56.048 -0.276 0.000 1.359 103 H CB -0.162 29.303 29.762 -0.494 0.000 1.402 103 H HN 0.389 nan 8.280 nan 0.000 0.515 107 E N -0.442 119.762 120.200 0.007 0.000 2.106 107 E HA 0.054 4.405 4.350 0.000 0.000 0.192 107 E C 0.322 176.858 176.600 -0.107 0.000 0.984 107 E CA 0.850 57.215 56.400 -0.058 0.000 0.806 107 E CB 0.154 29.832 29.700 -0.036 0.000 0.750 107 E HN 0.212 nan 8.360 nan 0.000 0.458 108 L N -0.510 120.671 121.223 -0.071 0.000 2.388 108 L HA 0.628 4.969 4.340 0.000 0.000 0.264 108 L C -1.008 175.812 176.870 -0.083 0.000 0.998 108 L CA -0.900 53.885 54.840 -0.091 0.000 0.817 108 L CB 2.146 44.217 42.059 0.019 0.000 1.338 108 L HN -0.109 nan 8.230 nan 0.000 0.414 109 A N 0.914 123.669 122.820 -0.108 0.000 2.515 109 A HA 0.731 5.051 4.320 0.000 0.000 0.298 109 A C -0.536 177.126 177.584 0.129 0.000 1.059 109 A CA -0.497 51.539 52.037 -0.001 0.000 0.698 109 A CB 1.901 20.912 19.000 0.018 0.000 1.289 109 A HN 0.647 nan 8.150 nan 0.000 0.404 110 S N 0.503 116.280 115.700 0.128 0.000 2.601 110 S HA 0.655 5.125 4.470 0.000 0.000 0.271 110 S C -0.548 174.159 174.600 0.178 0.000 1.305 110 S CA -0.295 58.025 58.200 0.199 0.000 1.022 110 S CB 1.126 64.525 63.200 0.331 0.000 0.940 110 S HN 1.702 nan 8.310 nan 0.000 0.525 111 L N 3.020 124.316 121.223 0.122 0.000 2.555 111 L HA 0.478 4.819 4.340 0.000 0.000 0.264 111 L C -0.466 176.463 176.870 0.098 0.000 0.972 111 L CA -0.392 54.464 54.840 0.026 0.000 0.876 111 L CB 1.291 43.220 42.059 -0.217 0.000 1.216 111 L HN 0.973 nan 8.230 nan 0.000 0.415 118 F N 0.711 120.642 119.950 -0.032 0.000 2.532 118 F HA 0.474 5.001 4.527 0.000 0.000 0.365 118 F C 0.844 176.610 175.800 -0.057 0.000 1.112 118 F CA -0.587 57.361 58.000 -0.086 0.000 1.082 118 F CB 1.602 40.493 39.000 -0.182 0.000 1.319 118 F HN 0.577 nan 8.300 nan 0.000 0.457 119 G N 5.152 113.953 108.800 0.002 0.000 2.530 119 G HA2 0.382 4.343 3.960 0.000 0.000 0.313 119 G HA3 0.382 4.343 3.960 0.000 0.000 0.313 119 G C 0.563 175.337 174.900 -0.209 0.000 0.971 119 G CA -0.237 44.799 45.100 -0.108 0.000 1.237 119 G HN 0.734 nan 8.290 nan 0.000 0.446 120 L N 2.374 123.548 121.223 -0.081 0.000 2.463 120 L HA 0.050 4.391 4.340 0.000 0.000 0.219 120 L C 2.354 179.210 176.870 -0.024 0.000 1.088 120 L CA 0.056 54.876 54.840 -0.033 0.000 0.849 120 L CB -0.343 41.718 42.059 0.003 0.000 1.012 120 L HN 0.766 nan 8.230 nan 0.000 0.468 121 Y N 0.105 120.445 120.300 0.068 0.000 2.241 121 Y HA 0.010 4.561 4.550 0.000 0.000 0.286 121 Y C -1.213 174.750 175.900 0.104 0.000 1.166 121 Y CA -0.725 57.420 58.100 0.076 0.000 1.203 121 Y CB -2.783 35.710 38.460 0.056 0.000 0.977 121 Y HN 0.150 nan 8.280 nan 0.000 0.529 125 E N 0.836 121.122 120.200 0.144 0.000 2.216 125 E HA -0.096 4.254 4.350 0.000 0.000 0.192 125 E C 1.983 178.574 176.600 -0.016 0.000 0.988 125 E CA 1.054 57.494 56.400 0.066 0.000 0.834 125 E CB 0.263 29.997 29.700 0.057 0.000 0.772 125 E HN 0.291 nan 8.360 nan 0.000 0.479 126 R N -0.074 120.383 120.500 -0.073 0.000 2.128 126 R HA 0.069 4.409 4.340 0.000 0.000 0.211 126 R C -0.280 175.662 176.300 -0.596 0.000 1.067 126 R CA 0.327 56.202 56.100 -0.375 0.000 1.010 126 R CB 0.371 30.343 30.300 -0.547 0.000 0.922 126 R HN -0.055 nan 8.270 nan 0.000 0.457 127 F N 1.292 121.271 119.950 0.049 0.000 2.375 127 F HA 0.416 4.943 4.527 0.000 0.000 0.361 127 F C 0.630 176.344 175.800 -0.143 0.000 1.117 127 F CA -0.869 57.067 58.000 -0.106 0.000 1.037 127 F CB 1.969 40.913 39.000 -0.094 0.000 1.192 127 F HN -0.248 nan 8.300 nan 0.000 0.452 128 K N 1.541 121.869 120.400 -0.121 0.000 2.365 128 K HA 0.174 4.494 4.320 0.000 0.000 0.195 128 K C -0.074 176.428 176.600 -0.164 0.000 1.079 128 K CA 0.422 56.678 56.287 -0.051 0.000 0.979 128 K CB 0.560 33.038 32.500 -0.037 0.000 0.929 128 K HN 0.618 nan 8.250 nan 0.000 0.523 129 E N 0.489 120.444 120.200 -0.408 0.000 2.158 129 E HA 0.386 4.736 4.350 0.000 0.000 0.271 129 E C -1.198 175.016 176.600 -0.642 0.000 0.911 129 E CA -0.508 55.689 56.400 -0.338 0.000 0.767 129 E CB 1.262 30.849 29.700 -0.187 0.000 1.120 129 E HN -0.153 nan 8.360 nan 0.000 0.405 130 F N 0.418 120.339 119.950 -0.049 0.000 2.540 130 F HA 0.373 4.900 4.527 0.000 0.000 0.317 130 F C 0.934 176.647 175.800 -0.144 0.000 1.104 130 F CA -0.747 57.189 58.000 -0.107 0.000 0.913 130 F CB 1.704 40.615 39.000 -0.147 0.000 1.170 130 F HN 0.589 nan 8.300 nan 0.000 0.450 131 A N 1.507 124.318 122.820 -0.016 0.000 1.969 131 A HA -0.009 4.311 4.320 0.000 0.000 0.218 131 A C 0.499 177.833 177.584 -0.418 0.000 1.169 131 A CA 1.160 53.057 52.037 -0.233 0.000 0.635 131 A CB -0.494 18.324 19.000 -0.304 0.000 0.810 131 A HN 0.689 nan 8.150 nan 0.000 0.445 132 H N -2.699 116.334 119.070 -0.061 0.000 2.622 132 H HA 0.369 4.926 4.556 0.000 0.000 0.363 132 H C 1.291 176.506 175.328 -0.188 0.000 1.151 132 H CA -0.180 55.817 56.048 -0.084 0.000 1.184 132 H CB 1.580 31.323 29.762 -0.032 0.000 1.643 132 H HN 0.149 nan 8.280 nan 0.000 0.531 133 G N 1.564 110.394 108.800 0.051 0.000 2.432 133 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 133 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 133 G C 1.384 176.249 174.900 -0.058 0.000 1.135 133 G CA 0.343 45.441 45.100 -0.003 0.000 0.767 133 G HN 0.844 nan 8.290 nan 0.000 0.550 134 W N 1.258 122.553 121.300 -0.009 0.000 2.392 134 W HA 0.041 4.701 4.660 0.000 0.000 0.279 134 W C 1.498 177.944 176.519 -0.123 0.000 1.225 134 W CA 0.889 58.191 57.345 -0.072 0.000 1.233 134 W CB -0.530 28.877 29.460 -0.089 0.000 1.122 134 W HN 0.355 nan 8.180 nan 0.000 0.561 135 E N 1.062 120.584 120.200 -1.131 0.000 2.031 135 E HA -0.243 4.107 4.350 0.000 0.000 0.193 135 E C 2.354 178.416 176.600 -0.896 0.000 0.994 135 E CA 1.767 57.375 56.400 -1.320 0.000 0.800 135 E CB -0.471 28.469 29.700 -1.268 0.000 0.752 135 E HN 0.224 nan 8.360 nan 0.000 0.447 136 R N 0.935 120.886 120.500 -0.916 0.000 2.081 136 R HA -0.186 4.154 4.340 0.000 0.000 0.235 136 R C 2.522 178.662 176.300 -0.267 0.000 1.131 136 R CA 1.948 57.648 56.100 -0.667 0.000 0.960 136 R CB -0.208 29.864 30.300 -0.379 0.000 0.856 136 R HN 0.202 nan 8.270 nan 0.000 0.436 137 E N 0.450 120.549 120.200 -0.168 0.000 2.085 137 E HA -0.286 4.064 4.350 0.000 0.000 0.194 137 E C 1.652 178.231 176.600 -0.035 0.000 0.994 137 E CA 1.781 58.146 56.400 -0.058 0.000 0.801 137 E CB -1.184 28.507 29.700 -0.015 0.000 0.743 137 E HN 0.812 nan 8.360 nan 0.000 0.453 138 H N 0.280 119.272 119.070 -0.130 0.000 2.353 138 H HA -0.043 4.513 4.556 0.000 0.000 0.298 138 H C 2.090 177.456 175.328 0.063 0.000 1.103 138 H CA 2.156 58.134 56.048 -0.117 0.000 1.293 138 H CB -0.229 29.589 29.762 0.093 0.000 1.372 138 H HN 0.354 nan 8.280 nan 0.000 0.501 139 L N -0.472 120.707 121.223 -0.073 0.000 2.095 139 L HA -0.050 4.291 4.340 0.000 0.000 0.204 139 L C 2.635 179.550 176.870 0.075 0.000 1.080 139 L CA 1.416 56.235 54.840 -0.036 0.000 0.759 139 L CB -0.370 41.696 42.059 0.012 0.000 0.914 139 L HN 0.314 nan 8.230 nan 0.000 0.439 140 E N 0.945 121.176 120.200 0.051 0.000 2.072 140 E HA -0.179 4.171 4.350 0.000 0.000 0.190 140 E C 2.157 178.806 176.600 0.082 0.000 0.982 140 E CA 1.301 57.747 56.400 0.076 0.000 0.803 140 E CB -0.016 29.702 29.700 0.029 0.000 0.755 140 E HN 0.158 nan 8.360 nan 0.000 0.453 141 R N 0.081 120.639 120.500 0.097 0.000 2.328 141 R HA -0.014 4.327 4.340 0.000 0.000 0.207 141 R C 2.173 178.593 176.300 0.199 0.000 1.056 141 R CA 0.863 57.050 56.100 0.146 0.000 1.016 141 R CB -0.221 30.171 30.300 0.153 0.000 0.872 141 R HN 0.288 nan 8.270 nan 0.000 0.471 142 S N 0.192 116.011 115.700 0.198 0.000 2.447 142 S HA -0.165 4.305 4.470 0.000 0.000 0.233 142 S C 1.918 176.637 174.600 0.199 0.000 1.006 142 S CA 0.597 58.881 58.200 0.140 0.000 0.957 142 S CB -0.105 63.167 63.200 0.120 0.000 0.773 142 S HN 0.313 nan 8.310 nan 0.000 0.507 143 R N 2.211 122.819 120.500 0.179 0.000 2.120 143 R HA -0.105 4.235 4.340 0.000 0.000 0.234 143 R C 0.898 177.209 176.300 0.019 0.000 1.123 143 R CA 1.838 57.945 56.100 0.012 0.000 0.975 143 R CB -0.261 29.810 30.300 -0.381 0.000 0.866 143 R HN 0.765 nan 8.270 nan 0.000 0.446 144 D N -0.857 119.562 120.400 0.030 0.000 2.462 144 D HA 0.065 4.705 4.640 0.000 0.000 0.221 144 D C 0.074 176.399 176.300 0.043 0.000 1.173 144 D CA -0.092 53.925 54.000 0.027 0.000 0.831 144 D CB 0.300 41.109 40.800 0.015 0.000 1.001 144 D HN 0.158 nan 8.370 nan 0.000 0.499 145 L N 0.588 121.839 121.223 0.047 0.000 2.354 145 L HA 0.493 4.833 4.340 0.000 0.000 0.269 145 L C -0.438 176.459 176.870 0.044 0.000 1.005 145 L CA -1.273 53.584 54.840 0.027 0.000 0.819 145 L CB 2.828 44.876 42.059 -0.019 0.000 1.311 145 L HN -0.249 nan 8.230 nan 0.000 0.423 146 V N 1.770 121.717 119.914 0.055 0.000 2.483 146 V HA 0.293 4.413 4.120 0.000 0.000 0.295 146 V C -0.546 175.641 176.094 0.155 0.000 1.035 146 V CA -0.486 61.873 62.300 0.099 0.000 0.896 146 V CB 1.885 33.747 31.823 0.065 0.000 0.986 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 F N 5.675 125.633 119.950 0.013 0.000 2.405 147 F HA 0.364 4.891 4.527 0.000 0.000 0.358 147 F C 0.430 176.220 175.800 -0.017 0.000 1.151 147 F CA -1.020 56.957 58.000 -0.039 0.000 1.161 147 F CB 0.293 39.296 39.000 0.004 0.000 1.245 147 F HN 0.454 nan 8.300 nan 0.000 0.545 148 K N 5.003 125.348 120.400 -0.092 0.000 2.276 148 K HA 0.245 4.565 4.320 0.000 0.000 0.285 148 K C -0.873 175.516 176.600 -0.351 0.000 1.062 148 K CA -0.151 56.030 56.287 -0.177 0.000 0.918 148 K CB 0.273 32.721 32.500 -0.086 0.000 1.055 148 K HN 0.601 nan 8.250 nan 0.000 0.477 149 N N 2.985 121.489 118.700 -0.327 0.000 2.751 149 N HA 0.051 4.791 4.740 0.000 0.000 0.238 149 N C -1.315 174.026 175.510 -0.281 0.000 1.351 149 N CA -0.296 52.555 53.050 -0.330 0.000 0.751 149 N CB 1.201 39.428 38.487 -0.435 0.000 1.342 149 N HN 0.733 nan 8.380 nan 0.000 0.540 150 T N -1.604 112.832 114.554 -0.198 0.000 2.766 150 T HA 0.187 4.537 4.350 0.000 0.000 0.295 150 T C 1.553 176.180 174.700 -0.121 0.000 1.024 150 T CA -0.183 61.813 62.100 -0.174 0.000 1.018 150 T CB 0.360 69.202 68.868 -0.043 0.000 1.002 150 T HN 0.111 nan 8.240 nan 0.000 0.532 151 F N 0.782 120.797 119.950 0.108 0.000 2.161 151 F HA 0.034 4.562 4.527 0.000 0.000 0.300 151 F C 2.859 178.824 175.800 0.274 0.000 1.089 151 F CA 1.426 59.584 58.000 0.264 0.000 1.282 151 F CB -1.217 37.881 39.000 0.163 0.000 1.010 151 F HN 0.767 nan 8.300 nan 0.000 0.485 152 A N -0.119 122.880 122.820 0.299 0.000 1.898 152 A HA -0.155 4.166 4.320 0.000 0.000 0.216 152 A C 2.040 179.718 177.584 0.158 0.000 1.181 152 A CA 1.807 53.971 52.037 0.212 0.000 0.620 152 A CB -0.781 18.297 19.000 0.129 0.000 0.819 152 A HN 0.246 nan 8.150 nan 0.000 0.442 153 D N 0.260 120.701 120.400 0.069 0.000 2.104 153 D HA -0.155 4.485 4.640 0.000 0.000 0.194 153 D C 1.849 178.164 176.300 0.025 0.000 0.994 153 D CA 1.456 55.470 54.000 0.023 0.000 0.830 153 D CB -0.387 40.371 40.800 -0.070 0.000 0.959 153 D HN 0.533 nan 8.370 nan 0.000 0.452 154 I N 0.868 121.402 120.570 -0.061 0.000 2.202 154 I HA -0.210 3.960 4.170 0.000 0.000 0.242 154 I C 2.500 178.426 176.117 -0.319 0.000 1.091 154 I CA 0.975 62.113 61.300 -0.269 0.000 1.368 154 I CB -0.233 37.499 38.000 -0.446 0.000 1.058 154 I HN -0.009 nan 8.210 nan 0.000 0.410 155 E N 0.922 121.057 120.200 -0.109 0.000 2.085 155 E HA -0.293 4.057 4.350 0.000 0.000 0.194 155 E C 2.193 178.823 176.600 0.049 0.000 0.994 155 E CA 1.569 57.992 56.400 0.038 0.000 0.801 155 E CB -0.140 29.745 29.700 0.309 0.000 0.743 155 E HN 0.422 nan 8.360 nan 0.000 0.453 156 F N 1.039 120.975 119.950 -0.023 0.000 2.102 156 F HA -0.153 4.374 4.527 0.000 0.000 0.298 156 F C 1.978 177.762 175.800 -0.027 0.000 1.105 156 F CA 1.525 59.518 58.000 -0.011 0.000 1.239 156 F CB -0.127 38.870 39.000 -0.006 0.000 0.991 156 F HN 0.003 nan 8.300 nan 0.000 0.474 157 I N -0.093 120.491 120.570 0.022 0.000 2.226 157 I HA -0.327 3.843 4.170 0.000 0.000 0.245 157 I C 2.331 178.380 176.117 -0.113 0.000 1.100 157 I CA 1.221 62.484 61.300 -0.062 0.000 1.374 157 I CB -0.567 37.378 38.000 -0.091 0.000 1.057 157 I HN 0.178 nan 8.210 nan 0.000 0.413 158 L N 0.378 121.469 121.223 -0.220 0.000 2.046 158 L HA -0.250 4.090 4.340 0.000 0.000 0.208 158 L C 2.863 179.756 176.870 0.038 0.000 1.077 158 L CA 1.487 56.254 54.840 -0.123 0.000 0.747 158 L CB -0.671 41.282 42.059 -0.175 0.000 0.896 158 L HN 0.150 nan 8.230 nan 0.000 0.432 159 K N -0.479 119.882 120.400 -0.065 0.000 2.025 159 K HA -0.128 4.192 4.320 0.000 0.000 0.207 159 K C 2.092 178.615 176.600 -0.128 0.000 1.049 159 K CA 1.886 58.126 56.287 -0.077 0.000 0.933 159 K CB -0.721 31.713 32.500 -0.110 0.000 0.714 159 K HN 0.429 nan 8.250 nan 0.000 0.438 160 T N 0.230 114.615 114.554 -0.282 0.000 2.639 160 T HA -0.108 4.243 4.350 0.000 0.000 0.261 160 T C 2.134 176.774 174.700 -0.099 0.000 1.053 160 T CA 1.738 63.665 62.100 -0.290 0.000 1.158 160 T CB -0.730 67.791 68.868 -0.579 0.000 0.863 160 T HN 0.509 nan 8.240 nan 0.000 0.413 161 C N 1.432 120.736 119.300 0.006 0.000 2.440 161 C HA 0.112 4.572 4.460 0.000 0.000 0.278 161 C C 3.103 178.108 174.990 0.024 0.000 1.295 161 C CA 0.216 59.268 59.018 0.058 0.000 1.738 161 C CB -1.614 26.247 27.740 0.200 0.000 1.987 161 C HN 0.760 nan 8.230 nan 0.000 0.492 162 G N 0.800 109.691 108.800 0.152 0.000 2.469 162 G HA2 -0.090 3.871 3.960 0.000 0.000 0.219 162 G HA3 -0.090 3.871 3.960 0.000 0.000 0.219 162 G C 1.796 176.705 174.900 0.015 0.000 1.150 162 G CA 1.183 46.347 45.100 0.106 0.000 0.763 162 G HN 0.578 nan 8.290 nan 0.000 0.561 163 G N 0.474 109.273 108.800 -0.002 0.000 2.479 163 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 163 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 163 G C 1.398 176.274 174.900 -0.040 0.000 1.115 163 G CA 0.754 45.839 45.100 -0.024 0.000 0.757 163 G HN 0.437 nan 8.290 nan 0.000 0.560 164 N N 0.485 119.153 118.700 -0.053 0.000 2.268 164 N HA 0.145 4.885 4.740 0.000 0.000 0.204 164 N C 1.650 177.114 175.510 -0.077 0.000 1.124 164 N CA 0.735 53.746 53.050 -0.065 0.000 0.838 164 N CB 0.435 38.881 38.487 -0.069 0.000 0.994 164 N HN 0.367 nan 8.380 nan 0.000 0.489 165 G N 0.267 109.021 108.800 -0.076 0.000 2.184 165 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 165 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 165 G C 0.252 175.067 174.900 -0.141 0.000 0.975 165 G CA 0.568 45.615 45.100 -0.088 0.000 0.642 165 G HN 0.332 nan 8.290 nan 0.000 0.536 166 T N 1.520 115.955 114.554 -0.199 0.000 2.851 166 T HA 0.530 4.880 4.350 0.000 0.000 0.298 166 T C 0.820 175.172 174.700 -0.580 0.000 0.977 166 T CA 0.117 62.017 62.100 -0.334 0.000 1.126 166 T CB 0.969 69.630 68.868 -0.344 0.000 0.916 166 T HN 0.463 nan 8.240 nan 0.000 0.529 167 R N 1.291 121.465 120.500 -0.543 0.000 2.856 167 R HA 0.660 5.001 4.340 0.000 0.000 0.258 167 R C -0.995 174.869 176.300 -0.728 0.000 1.066 167 R CA -0.721 55.049 56.100 -0.550 0.000 1.045 167 R CB 1.143 31.333 30.300 -0.183 0.000 1.178 167 R HN 0.444 nan 8.270 nan 0.000 0.499 168 F N -0.076 119.754 119.950 -0.199 0.000 2.522 168 F HA 0.266 4.793 4.527 0.000 0.000 0.324 168 F C 0.352 175.917 175.800 -0.393 0.000 1.077 168 F CA -0.798 56.935 58.000 -0.445 0.000 0.944 168 F CB 1.599 40.011 39.000 -0.979 0.000 1.175 168 F HN 0.360 nan 8.300 nan 0.000 0.468 169 E N 3.108 123.314 120.200 0.010 0.000 2.014 169 E HA 0.256 4.606 4.350 0.000 0.000 0.275 169 E C -1.435 175.105 176.600 -0.100 0.000 0.997 169 E CA -0.486 55.930 56.400 0.027 0.000 0.804 169 E CB 0.264 30.046 29.700 0.137 0.000 1.090 169 E HN 0.407 nan 8.360 nan 0.000 0.401 170 F N 3.342 123.353 119.950 0.102 0.000 2.466 170 F HA 0.146 4.673 4.527 0.000 0.000 0.363 170 F C 0.696 176.499 175.800 0.004 0.000 1.109 170 F CA -0.247 57.787 58.000 0.057 0.000 1.161 170 F CB 0.603 39.624 39.000 0.035 0.000 1.117 170 F HN 0.348 nan 8.300 nan 0.000 0.539 171 E N 3.279 123.588 120.200 0.183 0.000 2.044 171 E HA 0.270 4.620 4.350 0.000 0.000 0.282 171 E C -1.022 175.681 176.600 0.171 0.000 1.031 171 E CA -0.408 56.040 56.400 0.081 0.000 0.824 171 E CB 0.597 30.397 29.700 0.168 0.000 1.076 171 E HN 0.508 nan 8.360 nan 0.000 0.395 172 C N 3.950 123.286 119.300 0.059 0.000 2.264 172 C HA 0.235 4.695 4.460 0.000 0.000 0.322 172 C C 0.454 175.431 174.990 -0.022 0.000 1.210 172 C CA -0.716 58.444 59.018 0.236 0.000 1.539 172 C CB -1.018 26.816 27.740 0.158 0.000 2.167 172 C HN 0.815 nan 8.230 nan 0.000 0.463 173 Y N 0.438 120.751 120.300 0.021 0.000 2.466 173 Y HA 0.213 4.764 4.550 0.000 0.000 0.272 173 Y C 1.111 176.794 175.900 -0.362 0.000 1.169 173 Y CA 0.487 58.441 58.100 -0.244 0.000 1.285 173 Y CB 0.005 38.349 38.460 -0.194 0.000 1.078 173 Y HN 0.646 nan 8.280 nan 0.000 0.523 174 D N -2.971 117.269 120.400 -0.267 0.000 2.725 174 D HA 0.097 4.737 4.640 0.000 0.000 0.292 174 D C 0.805 177.099 176.300 -0.010 0.000 1.288 174 D CA 0.145 54.064 54.000 -0.136 0.000 0.784 174 D CB 1.036 41.733 40.800 -0.171 0.000 1.308 174 D HN -0.147 nan 8.370 nan 0.000 0.429 175 T N -0.595 114.034 114.554 0.125 0.000 2.720 175 T HA -0.142 4.208 4.350 0.000 0.000 0.268 175 T C 1.792 176.653 174.700 0.268 0.000 1.037 175 T CA 2.159 64.382 62.100 0.205 0.000 1.144 175 T CB -0.436 68.676 68.868 0.406 0.000 0.864 175 T HN 0.448 nan 8.240 nan 0.000 0.444 176 S N 1.640 117.482 115.700 0.237 0.000 2.400 176 S HA -0.251 4.219 4.470 0.000 0.000 0.232 176 S C 1.790 176.618 174.600 0.380 0.000 1.025 176 S CA 1.243 59.617 58.200 0.290 0.000 0.993 176 S CB -0.972 62.353 63.200 0.208 0.000 0.808 176 S HN 0.722 nan 8.310 nan 0.000 0.478 177 H N 1.113 120.278 119.070 0.158 0.000 2.389 177 H HA 0.117 4.674 4.556 0.000 0.000 0.299 177 H C 2.066 177.471 175.328 0.128 0.000 1.081 177 H CA 1.292 57.425 56.048 0.142 0.000 1.345 177 H CB -0.135 29.712 29.762 0.142 0.000 1.393 177 H HN 0.343 nan 8.280 nan 0.000 0.520 178 L N -0.212 121.134 121.223 0.206 0.000 2.056 178 L HA -0.201 4.139 4.340 0.000 0.000 0.207 178 L C 2.097 178.986 176.870 0.031 0.000 1.078 178 L CA 1.089 55.975 54.840 0.077 0.000 0.749 178 L CB -0.495 41.497 42.059 -0.111 0.000 0.901 178 L HN 0.257 nan 8.230 nan 0.000 0.433 179 Y N 0.472 120.803 120.300 0.052 0.000 2.224 179 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 179 Y C 2.567 178.529 175.900 0.104 0.000 1.146 179 Y CA 1.223 59.337 58.100 0.024 0.000 1.182 179 Y CB -0.412 38.057 38.460 0.014 0.000 0.983 179 Y HN 0.259 nan 8.280 nan 0.000 0.524 180 N N -0.178 118.726 118.700 0.340 0.000 2.142 180 N HA -0.142 4.599 4.740 0.000 0.000 0.186 180 N C 1.866 177.621 175.510 0.409 0.000 1.023 180 N CA 0.915 54.204 53.050 0.397 0.000 0.852 180 N CB -0.686 38.019 38.487 0.363 0.000 0.998 180 N HN 0.275 nan 8.380 nan 0.000 0.424 181 L N 1.204 122.584 121.223 0.262 0.000 2.046 181 L HA 0.007 4.347 4.340 0.000 0.000 0.208 181 L C 2.035 178.982 176.870 0.128 0.000 1.077 181 L CA 1.470 56.376 54.840 0.110 0.000 0.747 181 L CB -0.990 40.961 42.059 -0.181 0.000 0.896 181 L HN 0.129 nan 8.230 nan 0.000 0.432 182 A N -1.311 121.619 122.820 0.183 0.000 1.940 182 A HA -0.326 3.994 4.320 0.000 0.000 0.219 182 A C 2.253 179.870 177.584 0.055 0.000 1.176 182 A CA 1.872 53.954 52.037 0.075 0.000 0.631 182 A CB -1.078 17.837 19.000 -0.142 0.000 0.814 182 A HN 0.754 nan 8.150 nan 0.000 0.446 183 H N -1.287 117.760 119.070 -0.038 0.000 2.290 183 H HA -0.151 4.405 4.556 0.000 0.000 0.298 183 H C 1.563 176.745 175.328 -0.244 0.000 1.087 183 H CA 2.358 58.289 56.048 -0.194 0.000 1.291 183 H CB -0.428 29.134 29.762 -0.334 0.000 1.369 183 H HN 0.439 nan 8.280 nan 0.000 0.492 184 F N -0.620 119.302 119.950 -0.047 0.000 2.234 184 F HA -0.093 4.434 4.527 0.000 0.000 0.299 184 F C 2.642 178.371 175.800 -0.118 0.000 1.087 184 F CA 0.898 58.826 58.000 -0.120 0.000 1.340 184 F CB -0.517 38.462 39.000 -0.034 0.000 1.031 184 F HN 0.068 nan 8.300 nan 0.000 0.500 185 V N -0.102 119.824 119.914 0.020 0.000 2.358 185 V HA -0.257 3.863 4.120 0.000 0.000 0.246 185 V C 1.865 177.976 176.094 0.027 0.000 1.047 185 V CA 1.943 64.231 62.300 -0.019 0.000 1.035 185 V CB -0.508 31.206 31.823 -0.181 0.000 0.658 185 V HN 0.200 nan 8.190 nan 0.000 0.452 186 D N 0.106 120.488 120.400 -0.029 0.000 2.178 186 D HA -0.121 4.519 4.640 0.000 0.000 0.201 186 D C 2.248 178.509 176.300 -0.066 0.000 0.980 186 D CA 1.013 54.987 54.000 -0.043 0.000 0.842 186 D CB -0.244 40.513 40.800 -0.071 0.000 0.948 186 D HN 0.375 nan 8.370 nan 0.000 0.472 187 R N 0.480 120.906 120.500 -0.124 0.000 2.313 187 R HA 0.058 4.398 4.340 0.000 0.000 0.199 187 R C 0.231 176.532 176.300 0.002 0.000 0.958 187 R CA 0.017 56.053 56.100 -0.106 0.000 1.047 187 R CB 0.250 30.421 30.300 -0.217 0.000 0.955 187 R HN -0.109 nan 8.270 nan 0.000 0.481 188 K N -0.217 120.211 120.400 0.046 0.000 3.160 188 K HA -0.200 4.121 4.320 0.000 0.000 0.280 188 K C 0.347 177.022 176.600 0.125 0.000 1.154 188 K CA 0.736 57.081 56.287 0.096 0.000 0.822 188 K CB -1.986 30.557 32.500 0.072 0.000 1.239 188 K HN 0.342 nan 8.250 nan 0.000 0.489 189 L N -0.761 120.552 121.223 0.150 0.000 2.591 189 L HA 0.171 4.511 4.340 0.000 0.000 0.228 189 L C 0.838 177.828 176.870 0.202 0.000 1.133 189 L CA 0.446 55.389 54.840 0.172 0.000 0.880 189 L CB 0.209 42.406 42.059 0.229 0.000 1.033 189 L HN 0.287 nan 8.230 nan 0.000 0.450 190 A N -0.193 122.780 122.820 0.256 0.000 2.455 190 A HA 0.630 4.950 4.320 0.000 0.000 0.300 190 A C -0.204 177.671 177.584 0.484 0.000 1.040 190 A CA -0.422 51.852 52.037 0.395 0.000 0.697 190 A CB 1.193 20.430 19.000 0.395 0.000 1.265 190 A HN 0.066 nan 8.150 nan 0.000 0.407 191 T N 0.658 115.440 114.554 0.380 0.000 2.895 191 T HA 0.834 5.184 4.350 0.000 0.000 0.283 191 T C -2.697 171.885 174.700 -0.197 0.000 1.014 191 T CA -2.029 60.178 62.100 0.178 0.000 1.037 191 T CB 1.616 70.537 68.868 0.090 0.000 1.006 191 T HN 0.442 nan 8.240 nan 0.000 0.468 192 P HA 0.355 nan 4.420 nan 0.000 0.274 192 P C -2.592 174.484 177.300 -0.373 0.000 1.237 192 P CA -1.392 61.171 63.100 -0.896 0.000 0.793 192 P CB -0.588 30.774 31.700 -0.564 0.000 0.977 193 P HA 0.302 nan 4.420 nan 0.000 0.279 193 P C -0.959 176.183 177.300 -0.265 0.000 1.239 193 P CA -0.175 62.735 63.100 -0.316 0.000 0.789 193 P CB 0.247 31.891 31.700 -0.092 0.000 0.933 194 F N 1.727 121.796 119.950 0.199 0.000 2.411 194 F HA 0.275 4.802 4.527 0.000 0.000 0.355 194 F C 0.588 176.656 175.800 0.447 0.000 1.117 194 F CA -0.729 57.448 58.000 0.296 0.000 1.139 194 F CB 0.216 39.138 39.000 -0.130 0.000 1.120 194 F HN 0.171 nan 8.300 nan 0.000 0.493 195 F N 4.877 125.133 119.950 0.510 0.000 2.405 195 F HA 0.443 4.971 4.527 0.000 0.000 0.358 195 F C -0.475 175.609 175.800 0.473 0.000 1.151 195 F CA -1.301 56.919 58.000 0.367 0.000 1.161 195 F CB 0.064 39.190 39.000 0.209 0.000 1.245 195 F HN 0.095 nan 8.300 nan 0.000 0.545 196 V N 6.483 126.644 119.914 0.411 0.000 2.333 196 V HA 0.227 4.347 4.120 0.000 0.000 0.274 196 V C -0.261 175.920 176.094 0.145 0.000 1.028 196 V CA -0.644 61.831 62.300 0.292 0.000 0.851 196 V CB 1.129 33.154 31.823 0.336 0.000 1.000 196 V HN 0.587 nan 8.190 nan 0.000 0.456 197 Q N 4.144 123.916 119.800 -0.047 0.000 2.398 197 Q HA 0.381 4.721 4.340 0.000 0.000 0.251 197 Q C 0.099 176.062 176.000 -0.062 0.000 0.999 197 Q CA -0.305 55.417 55.803 -0.135 0.000 0.874 197 Q CB 1.119 29.684 28.738 -0.288 0.000 1.215 197 Q HN 0.884 nan 8.270 nan 0.000 0.470 198 T N 0.529 115.113 114.554 0.049 0.000 2.749 198 T HA 0.545 4.895 4.350 0.000 0.000 0.295 198 T C -0.173 174.253 174.700 -0.457 0.000 0.936 198 T CA -0.721 61.297 62.100 -0.136 0.000 1.060 198 T CB 0.853 69.824 68.868 0.173 0.000 0.904 198 T HN 0.274 nan 8.240 nan 0.000 0.500 199 V N 4.924 124.418 119.914 -0.699 0.000 2.347 199 V HA 0.516 4.636 4.120 0.000 0.000 0.280 199 V C -0.688 175.018 176.094 -0.647 0.000 1.021 199 V CA -0.797 61.133 62.300 -0.617 0.000 0.847 199 V CB 0.027 31.337 31.823 -0.856 0.000 0.990 199 V HN 0.840 nan 8.190 nan 0.000 0.444 200 F N 1.816 121.762 119.950 -0.007 0.000 2.522 200 F HA 0.780 5.307 4.527 0.000 0.000 0.324 200 F C 1.090 176.904 175.800 0.024 0.000 1.077 200 F CA -0.067 57.943 58.000 0.016 0.000 0.944 200 F CB 2.045 41.051 39.000 0.011 0.000 1.175 200 F HN 0.657 nan 8.300 nan 0.000 0.468 201 G N 1.548 110.457 108.800 0.181 0.000 2.159 201 G HA2 -0.212 3.749 3.960 0.000 0.000 0.227 201 G HA3 -0.212 3.749 3.960 0.000 0.000 0.227 201 G C -0.554 174.414 174.900 0.113 0.000 0.986 201 G CA -0.610 44.563 45.100 0.123 0.000 0.651 201 G HN 0.522 nan 8.290 nan 0.000 0.523 202 L N 0.738 122.003 121.223 0.071 0.000 2.309 202 L HA 0.624 4.964 4.340 0.000 0.000 0.282 202 L C 0.706 177.541 176.870 -0.058 0.000 1.036 202 L CA -1.270 53.573 54.840 0.005 0.000 0.806 202 L CB 1.508 43.537 42.059 -0.051 0.000 1.220 202 L HN 0.135 nan 8.230 nan 0.000 0.429 203 L N 3.505 124.684 121.223 -0.074 0.000 2.477 203 L HA 0.362 4.702 4.340 0.000 0.000 0.272 203 L C 0.891 177.676 176.870 -0.143 0.000 1.157 203 L CA 1.423 56.209 54.840 -0.090 0.000 0.889 203 L CB 0.229 42.219 42.059 -0.115 0.000 1.158 203 L HN 0.862 nan 8.230 nan 0.000 0.473 204 G N 2.457 111.189 108.800 -0.113 0.000 2.253 204 G HA2 -0.131 3.829 3.960 0.000 0.000 0.209 204 G HA3 -0.131 3.829 3.960 0.000 0.000 0.209 204 G C 0.350 175.150 174.900 -0.167 0.000 0.997 204 G CA -0.116 44.901 45.100 -0.140 0.000 0.640 204 G HN 1.189 nan 8.290 nan 0.000 0.496 205 G N -0.748 107.963 108.800 -0.147 0.000 3.016 205 G HA2 0.680 4.641 3.960 0.000 0.000 0.270 205 G HA3 0.680 4.641 3.960 0.000 0.000 0.270 205 G C -0.116 174.770 174.900 -0.025 0.000 1.352 205 G CA -0.450 44.602 45.100 -0.080 0.000 1.060 205 G HN 0.780 nan 8.290 nan 0.000 0.538 206 I N 0.549 121.118 120.570 -0.002 0.000 2.696 206 I HA 0.400 4.570 4.170 0.000 0.000 0.284 206 I C 1.337 177.517 176.117 0.105 0.000 1.129 206 I CA -0.094 61.238 61.300 0.054 0.000 1.410 206 I CB 0.711 38.767 38.000 0.093 0.000 1.399 206 I HN 0.537 nan 8.210 nan 0.000 0.579 207 G N 5.628 114.494 108.800 0.110 0.000 2.570 207 G HA2 0.266 4.226 3.960 0.000 0.000 0.276 207 G HA3 0.266 4.226 3.960 0.000 0.000 0.276 207 G C -2.200 172.784 174.900 0.141 0.000 1.346 207 G CA -0.618 44.536 45.100 0.090 0.000 1.034 207 G HN 0.597 nan 8.290 nan 0.000 0.512 208 P HA 0.107 nan 4.420 nan 0.000 0.266 208 P C -0.050 177.133 177.300 -0.194 0.000 1.561 208 P CA -0.173 62.796 63.100 -0.219 0.000 1.089 208 P CB -0.015 31.166 31.700 -0.865 0.000 1.534 209 H N 1.704 120.696 119.070 -0.131 0.000 2.629 209 H HA 0.157 4.713 4.556 0.000 0.000 0.357 209 H C -1.428 173.831 175.328 -0.116 0.000 1.121 209 H CA -1.279 54.710 56.048 -0.099 0.000 1.406 209 H CB 1.241 30.975 29.762 -0.046 0.000 1.456 209 H HN -0.180 nan 8.280 nan 0.000 0.579 210 P HA -0.207 nan 4.420 nan 0.000 0.218 210 P C 1.210 178.567 177.300 0.095 0.000 1.154 210 P CA 1.400 64.426 63.100 -0.124 0.000 0.872 210 P CB 0.357 31.945 31.700 -0.186 0.000 0.790 211 E N -0.598 119.821 120.200 0.365 0.000 2.110 211 E HA -0.178 4.172 4.350 0.000 0.000 0.193 211 E C 1.589 178.300 176.600 0.185 0.000 0.988 211 E CA 1.084 57.625 56.400 0.235 0.000 0.804 211 E CB -0.741 29.043 29.700 0.139 0.000 0.745 211 E HN 0.383 nan 8.360 nan 0.000 0.458 212 D N 0.925 121.439 120.400 0.190 0.000 2.117 212 D HA -0.125 4.516 4.640 0.000 0.000 0.198 212 D C 2.189 178.693 176.300 0.339 0.000 0.982 212 D CA 0.451 54.598 54.000 0.245 0.000 0.828 212 D CB -0.302 40.656 40.800 0.264 0.000 0.967 212 D HN 0.143 nan 8.370 nan 0.000 0.464 213 L N 0.679 121.946 121.223 0.072 0.000 2.017 213 L HA -0.156 4.184 4.340 0.000 0.000 0.208 213 L C 2.286 179.306 176.870 0.250 0.000 1.073 213 L CA 1.662 56.522 54.840 0.033 0.000 0.745 213 L CB -0.234 41.623 42.059 -0.336 0.000 0.894 213 L HN -0.048 nan 8.230 nan 0.000 0.432 214 A N -0.866 122.062 122.820 0.180 0.000 1.908 214 A HA -0.266 4.054 4.320 0.000 0.000 0.218 214 A C 1.360 179.032 177.584 0.147 0.000 1.181 214 A CA 1.388 53.519 52.037 0.156 0.000 0.627 214 A CB -1.026 18.050 19.000 0.127 0.000 0.818 214 A HN 0.739 nan 8.150 nan 0.000 0.445 218 R N 0.783 121.155 120.500 -0.213 0.000 2.105 218 R HA -0.056 4.284 4.340 0.000 0.000 0.239 218 R C 0.999 177.154 176.300 -0.241 0.000 1.135 218 R CA 2.358 58.362 56.100 -0.160 0.000 0.967 218 R CB -0.175 30.078 30.300 -0.077 0.000 0.861 218 R HN 0.205 nan 8.270 nan 0.000 0.442 219 T N 0.527 114.866 114.554 -0.358 0.000 2.701 219 T HA -0.049 4.301 4.350 0.000 0.000 0.263 219 T C 1.835 176.222 174.700 -0.521 0.000 1.040 219 T CA 1.329 63.156 62.100 -0.456 0.000 1.147 219 T CB -0.314 68.216 68.868 -0.563 0.000 0.865 219 T HN 0.451 nan 8.240 nan 0.000 0.426 220 A N 2.096 124.612 122.820 -0.508 0.000 1.883 220 A HA -0.184 4.137 4.320 0.000 0.000 0.217 220 A C 2.109 179.357 177.584 -0.560 0.000 1.186 220 A CA 1.914 53.573 52.037 -0.631 0.000 0.624 220 A CB -0.822 17.696 19.000 -0.803 0.000 0.822 220 A HN 0.353 nan 8.150 nan 0.000 0.444 221 D N -0.892 119.342 120.400 -0.276 0.000 2.123 221 D HA -0.172 4.468 4.640 0.000 0.000 0.196 221 D C 2.076 178.314 176.300 -0.104 0.000 0.992 221 D CA 1.468 55.459 54.000 -0.016 0.000 0.833 221 D CB -0.314 40.490 40.800 0.008 0.000 0.954 221 D HN 0.533 nan 8.370 nan 0.000 0.455 222 R N 0.062 120.434 120.500 -0.213 0.000 2.092 222 R HA 0.001 4.341 4.340 0.000 0.000 0.231 222 R C 2.339 178.451 176.300 -0.314 0.000 1.119 222 R CA 0.631 56.604 56.100 -0.211 0.000 0.970 222 R CB -0.086 30.091 30.300 -0.205 0.000 0.864 222 R HN 0.183 nan 8.270 nan 0.000 0.440 223 L N -0.865 120.008 121.223 -0.584 0.000 2.131 223 L HA -0.004 4.336 4.340 0.000 0.000 0.206 223 L C 1.238 177.615 176.870 -0.821 0.000 1.087 223 L CA 0.854 55.171 54.840 -0.872 0.000 0.767 223 L CB -0.015 41.158 42.059 -1.478 0.000 0.917 223 L HN 0.168 nan 8.230 nan 0.000 0.441 224 F N -1.091 118.760 119.950 -0.164 0.000 2.746 224 F HA 0.409 4.936 4.527 0.000 0.000 0.313 224 F C 1.733 177.629 175.800 0.159 0.000 1.095 224 F CA 0.091 58.095 58.000 0.007 0.000 1.224 224 F CB -0.641 38.349 39.000 -0.017 0.000 1.060 224 F HN 0.072 nan 8.300 nan 0.000 0.584 225 G N 1.586 110.526 108.800 0.233 0.000 2.611 225 G HA2 -0.323 3.637 3.960 0.000 0.000 0.301 225 G HA3 -0.323 3.637 3.960 0.000 0.000 0.301 225 G C 1.268 176.364 174.900 0.326 0.000 1.233 225 G CA 0.585 45.820 45.100 0.224 0.000 0.993 225 G HN 0.664 nan 8.290 nan 0.000 0.553 226 A N -0.629 122.321 122.820 0.216 0.000 2.238 226 A HA 0.353 4.673 4.320 0.000 0.000 0.208 226 A C 1.558 179.246 177.584 0.173 0.000 1.177 226 A CA 1.770 53.902 52.037 0.157 0.000 0.804 226 A CB -0.128 18.929 19.000 0.094 0.000 0.823 226 A HN 0.482 nan 8.150 nan 0.000 0.482 227 D N -1.051 119.521 120.400 0.287 0.000 2.319 227 D HA 0.175 4.815 4.640 0.000 0.000 0.230 227 D C -0.108 176.381 176.300 0.316 0.000 1.094 227 D CA 0.450 54.596 54.000 0.242 0.000 0.856 227 D CB -0.117 40.871 40.800 0.312 0.000 0.915 227 D HN 0.697 nan 8.370 nan 0.000 0.517 228 Y N -1.978 118.447 120.300 0.207 0.000 2.536 228 Y HA 0.635 5.185 4.550 0.000 0.000 0.347 228 Y C -1.128 174.906 175.900 0.225 0.000 1.000 228 Y CA -1.536 56.695 58.100 0.218 0.000 1.051 228 Y CB 1.020 39.598 38.460 0.196 0.000 1.259 228 Y HN -0.332 nan 8.280 nan 0.000 0.468 229 V N 3.455 123.481 119.914 0.186 0.000 2.384 229 V HA 0.189 4.309 4.120 0.000 0.000 0.287 229 V C -1.150 175.191 176.094 0.412 0.000 1.020 229 V CA -0.610 61.790 62.300 0.167 0.000 0.850 229 V CB 1.032 32.993 31.823 0.229 0.000 0.987 229 V HN 0.860 nan 8.190 nan 0.000 0.436 230 W N 4.582 125.911 121.300 0.048 0.000 2.390 230 W HA 0.704 5.364 4.660 0.000 0.000 0.312 230 W C 0.103 176.743 176.519 0.201 0.000 1.123 230 W CA -0.470 56.988 57.345 0.190 0.000 1.202 230 W CB 1.610 31.158 29.460 0.146 0.000 1.251 230 W HN 0.537 nan 8.180 nan 0.000 0.511 231 S N 5.104 120.889 115.700 0.141 0.000 2.548 231 S HA 0.744 5.215 4.470 0.000 0.000 0.286 231 S C -1.363 173.099 174.600 -0.230 0.000 1.098 231 S CA -0.576 57.556 58.200 -0.114 0.000 0.930 231 S CB 0.724 63.921 63.200 -0.005 0.000 1.070 231 S HN 0.233 nan 8.310 nan 0.000 0.480 232 I N 3.317 123.735 120.570 -0.252 0.000 2.404 232 I HA 0.530 4.701 4.170 0.000 0.000 0.293 232 I C -0.628 175.499 176.117 0.016 0.000 0.992 232 I CA -0.275 60.978 61.300 -0.078 0.000 1.149 232 I CB 1.732 39.624 38.000 -0.179 0.000 1.315 232 I HN 0.557 nan 8.210 nan 0.000 0.446 233 L N 5.859 127.142 121.223 0.100 0.000 2.377 233 L HA 0.746 5.086 4.340 0.000 0.000 0.270 233 L C -0.228 176.766 176.870 0.207 0.000 0.991 233 L CA -0.290 54.594 54.840 0.073 0.000 0.851 233 L CB 1.055 43.090 42.059 -0.040 0.000 1.218 233 L HN 0.739 nan 8.230 nan 0.000 0.420 234 G N 3.462 112.388 108.800 0.210 0.000 2.335 234 G HA2 0.613 4.573 3.960 0.000 0.000 0.316 234 G HA3 0.613 4.573 3.960 0.000 0.000 0.316 234 G C -0.296 174.744 174.900 0.233 0.000 1.129 234 G CA -0.265 44.994 45.100 0.266 0.000 0.899 234 G HN 0.798 nan 8.290 nan 0.000 0.448 235 A N 1.923 124.903 122.820 0.265 0.000 2.388 235 A HA 0.756 5.076 4.320 0.000 0.000 0.257 235 A C 1.440 179.198 177.584 0.290 0.000 1.095 235 A CA 0.836 53.024 52.037 0.252 0.000 0.791 235 A CB -0.015 19.122 19.000 0.229 0.000 1.029 235 A HN 2.493 nan 8.150 nan 0.000 0.489 236 G N 2.324 111.295 108.800 0.284 0.000 2.651 236 G HA2 -0.428 3.532 3.960 0.000 0.000 0.315 236 G HA3 -0.428 3.532 3.960 0.000 0.000 0.315 236 G C 1.181 176.189 174.900 0.181 0.000 1.258 236 G CA 1.321 46.609 45.100 0.313 0.000 1.002 236 G HN 1.627 nan 8.290 nan 0.000 0.551 237 R N 0.249 120.729 120.500 -0.034 0.000 2.241 237 R HA -0.047 4.293 4.340 0.000 0.000 0.224 237 R C 1.782 177.932 176.300 -0.250 0.000 1.101 237 R CA 2.027 58.000 56.100 -0.211 0.000 0.995 237 R CB -0.486 29.576 30.300 -0.397 0.000 0.870 237 R HN 0.731 nan 8.270 nan 0.000 0.463 238 H N 0.585 119.697 119.070 0.069 0.000 2.539 238 H HA 0.023 4.579 4.556 0.000 0.000 0.267 238 H C 1.658 177.017 175.328 0.052 0.000 0.982 238 H CA 0.584 56.659 56.048 0.045 0.000 1.146 238 H CB 0.153 29.951 29.762 0.060 0.000 1.382 238 H HN 0.469 nan 8.280 nan 0.000 0.577 239 Q N 0.810 120.698 119.800 0.146 0.000 1.985 239 Q HA -0.152 4.188 4.340 0.000 0.000 0.207 239 Q C 1.784 177.827 176.000 0.072 0.000 0.996 239 Q CA 1.657 57.532 55.803 0.120 0.000 0.851 239 Q CB 0.182 28.989 28.738 0.115 0.000 0.921 239 Q HN 0.249 nan 8.270 nan 0.000 0.418 240 I N 0.516 121.116 120.570 0.050 0.000 2.233 240 I HA -0.109 4.062 4.170 0.000 0.000 0.243 240 I C -0.627 175.496 176.117 0.009 0.000 1.093 240 I CA 0.776 62.090 61.300 0.024 0.000 1.380 240 I CB -2.348 35.663 38.000 0.017 0.000 1.067 240 I HN 0.192 nan 8.210 nan 0.000 0.413 241 P HA -0.129 nan 4.420 nan 0.000 0.215 241 P C 2.299 179.583 177.300 -0.026 0.000 1.157 241 P CA 1.428 64.526 63.100 -0.004 0.000 0.868 241 P CB -0.003 31.704 31.700 0.011 0.000 0.788 242 L N -1.294 119.917 121.223 -0.020 0.000 2.109 242 L HA -0.106 4.234 4.340 0.000 0.000 0.207 242 L C 2.485 179.304 176.870 -0.085 0.000 1.086 242 L CA 1.410 56.197 54.840 -0.087 0.000 0.760 242 L CB -1.160 40.831 42.059 -0.112 0.000 0.910 242 L HN -0.055 nan 8.230 nan 0.000 0.437 243 A N -0.502 122.292 122.820 -0.044 0.000 1.933 243 A HA -0.188 4.133 4.320 0.000 0.000 0.218 243 A C 2.515 180.050 177.584 -0.081 0.000 1.175 243 A CA 2.046 54.043 52.037 -0.067 0.000 0.628 243 A CB -0.525 18.458 19.000 -0.029 0.000 0.814 243 A HN 0.367 nan 8.150 nan 0.000 0.444 244 S N -0.115 115.553 115.700 -0.053 0.000 2.356 244 S HA -0.122 4.348 4.470 0.000 0.000 0.223 244 S C 1.816 176.385 174.600 -0.052 0.000 1.032 244 S CA 1.476 59.649 58.200 -0.044 0.000 1.005 244 S CB -0.506 62.677 63.200 -0.028 0.000 0.867 244 S HN 0.553 nan 8.310 nan 0.000 0.449 245 I N 1.432 121.966 120.570 -0.060 0.000 2.163 245 I HA -0.198 3.972 4.170 0.000 0.000 0.243 245 I C 2.672 178.754 176.117 -0.057 0.000 1.085 245 I CA 1.324 62.596 61.300 -0.047 0.000 1.347 245 I CB -0.873 37.095 38.000 -0.054 0.000 1.044 245 I HN 0.383 nan 8.210 nan 0.000 0.408 246 G N 0.258 108.965 108.800 -0.156 0.000 2.402 246 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 246 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 246 G C 1.860 176.641 174.900 -0.199 0.000 1.162 246 G CA 0.756 45.663 45.100 -0.323 0.000 0.777 246 G HN 0.495 nan 8.290 nan 0.000 0.539 247 A N 1.159 123.898 122.820 -0.135 0.000 1.933 247 A HA 0.303 4.624 4.320 0.000 0.000 0.218 247 A C 2.721 180.287 177.584 -0.029 0.000 1.175 247 A CA 2.047 54.038 52.037 -0.076 0.000 0.628 247 A CB -0.651 18.316 19.000 -0.055 0.000 0.814 247 A HN 0.795 nan 8.150 nan 0.000 0.444 248 A N -0.281 122.527 122.820 -0.019 0.000 2.172 248 A HA -0.068 4.252 4.320 0.000 0.000 0.216 248 A C 1.759 179.362 177.584 0.033 0.000 1.154 248 A CA 1.392 53.434 52.037 0.007 0.000 0.701 248 A CB -0.393 18.611 19.000 0.007 0.000 0.789 248 A HN 0.794 nan 8.150 nan 0.000 0.465 249 Q N -2.673 117.159 119.800 0.053 0.000 2.141 249 Q HA 0.449 4.790 4.340 0.000 0.000 0.248 249 Q C 0.622 176.701 176.000 0.132 0.000 0.834 249 Q CA 0.316 56.183 55.803 0.106 0.000 1.096 249 Q CB -0.030 28.808 28.738 0.166 0.000 1.189 249 Q HN 0.808 nan 8.270 nan 0.000 0.471 250 G N 0.123 108.969 108.800 0.077 0.000 2.176 250 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 250 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 250 G C 0.362 175.307 174.900 0.076 0.000 0.986 250 G CA -0.110 45.037 45.100 0.078 0.000 0.643 250 G HN 0.769 nan 8.290 nan 0.000 0.522 251 A N -0.263 122.567 122.820 0.016 0.000 2.259 251 A HA 0.725 5.045 4.320 0.000 0.000 0.278 251 A C 0.512 178.032 177.584 -0.106 0.000 1.107 251 A CA -0.142 51.835 52.037 -0.100 0.000 0.828 251 A CB 0.393 19.005 19.000 -0.646 0.000 1.111 251 A HN 0.344 nan 8.150 nan 0.000 0.498 252 N N -1.273 117.370 118.700 -0.095 0.000 2.485 252 N HA 0.558 5.299 4.740 0.000 0.000 0.280 252 N C -0.722 174.743 175.510 -0.076 0.000 1.205 252 N CA -0.115 52.923 53.050 -0.019 0.000 0.959 252 N CB 1.717 40.272 38.487 0.113 0.000 1.206 252 N HN 0.702 nan 8.380 nan 0.000 0.545 253 V N -1.949 117.957 119.914 -0.012 0.000 2.962 253 V HA 0.684 4.804 4.120 0.000 0.000 0.313 253 V C -0.482 175.624 176.094 0.021 0.000 1.099 253 V CA -1.021 61.262 62.300 -0.029 0.000 0.971 253 V CB 2.276 34.081 31.823 -0.031 0.000 1.028 253 V HN 0.704 nan 8.190 nan 0.000 0.430 254 R N 2.227 122.732 120.500 0.009 0.000 2.513 254 R HA 0.856 5.196 4.340 0.000 0.000 0.301 254 R C -0.943 175.372 176.300 0.025 0.000 0.968 254 R CA -0.299 55.815 56.100 0.023 0.000 0.872 254 R CB 2.103 32.401 30.300 -0.004 0.000 1.177 254 R HN 1.239 nan 8.270 nan 0.000 0.444 255 V N 0.434 120.368 119.914 0.032 0.000 3.145 255 V HA 1.037 5.157 4.120 0.000 0.000 0.311 255 V C -0.041 176.075 176.094 0.038 0.000 1.238 255 V CA -0.210 62.112 62.300 0.037 0.000 1.066 255 V CB 1.456 33.298 31.823 0.032 0.000 1.144 255 V HN 1.037 nan 8.190 nan 0.000 0.465 256 G N -0.868 107.956 108.800 0.040 0.000 2.402 256 G HA2 0.215 4.176 3.960 0.000 0.000 0.666 256 G HA3 0.215 4.176 3.960 0.000 0.000 0.666 256 G C -0.739 174.191 174.900 0.050 0.000 1.402 256 G CA -0.255 44.868 45.100 0.038 0.000 0.920 256 G HN 1.129 nan 8.290 nan 0.000 0.651 257 L N 0.813 122.056 121.223 0.034 0.000 2.362 257 L HA 0.120 4.460 4.340 0.000 0.000 0.219 257 L C 2.611 179.570 176.870 0.149 0.000 1.134 257 L CA 2.305 57.166 54.840 0.036 0.000 0.807 257 L CB -0.534 41.517 42.059 -0.013 0.000 0.927 257 L HN 0.892 nan 8.230 nan 0.000 0.447 258 E N -0.223 120.037 120.200 0.100 0.000 2.085 258 E HA -0.236 4.115 4.350 0.000 0.000 0.194 258 E C 1.182 177.823 176.600 0.068 0.000 0.994 258 E CA 1.707 58.145 56.400 0.063 0.000 0.801 258 E CB 0.174 29.868 29.700 -0.009 0.000 0.743 258 E HN 0.474 nan 8.360 nan 0.000 0.453 259 D N -0.541 119.937 120.400 0.129 0.000 2.323 259 D HA 0.064 4.704 4.640 0.000 0.000 0.218 259 D C 0.227 176.706 176.300 0.298 0.000 0.973 259 D CA 0.473 54.561 54.000 0.147 0.000 0.890 259 D CB 0.669 41.525 40.800 0.094 0.000 1.011 259 D HN -0.033 nan 8.370 nan 0.000 0.499 260 S N -0.472 115.399 115.700 0.284 0.000 2.546 260 S HA 0.374 4.844 4.470 0.000 0.000 0.272 260 S C 0.183 174.753 174.600 -0.050 0.000 1.140 260 S CA -0.622 57.709 58.200 0.219 0.000 0.920 260 S CB 0.895 64.226 63.200 0.218 0.000 1.083 260 S HN -0.028 nan 8.310 nan 0.000 0.476 261 L N 2.457 123.418 121.223 -0.437 0.000 2.558 261 L HA 0.282 4.623 4.340 0.000 0.000 0.225 261 L C -0.295 176.129 176.870 -0.742 0.000 1.128 261 L CA 0.098 54.490 54.840 -0.748 0.000 0.868 261 L CB 0.037 41.439 42.059 -1.095 0.000 1.006 261 L HN 0.559 nan 8.230 nan 0.000 0.454 262 W N -1.207 120.087 121.300 -0.010 0.000 2.578 262 W HA 0.363 5.023 4.660 0.000 0.000 0.346 262 W C 0.691 177.200 176.519 -0.018 0.000 1.075 262 W CA -0.649 56.691 57.345 -0.007 0.000 1.233 262 W CB 1.145 30.601 29.460 -0.006 0.000 1.358 262 W HN -0.288 nan 8.180 nan 0.000 0.574 263 I N 1.202 121.909 120.570 0.228 0.000 4.323 263 I HA 0.542 4.712 4.170 0.000 0.000 0.328 263 I C 0.342 176.519 176.117 0.100 0.000 1.310 263 I CA -0.059 61.306 61.300 0.108 0.000 1.186 263 I CB -0.145 37.874 38.000 0.031 0.000 1.130 263 I HN 0.388 nan 8.210 nan 0.000 0.411 264 A N -0.269 122.633 122.820 0.136 0.000 2.566 264 A HA 0.683 5.003 4.320 0.000 0.000 0.290 264 A C -2.785 174.820 177.584 0.035 0.000 1.071 264 A CA -0.950 51.123 52.037 0.060 0.000 0.658 264 A CB -0.076 18.945 19.000 0.035 0.000 1.285 264 A HN -0.124 nan 8.150 nan 0.000 0.427 265 P HA 0.297 nan 4.420 nan 0.000 0.260 265 P C 1.002 178.220 177.300 -0.138 0.000 1.185 265 P CA 2.306 65.306 63.100 -0.166 0.000 0.763 265 P CB 0.352 31.967 31.700 -0.142 0.000 0.776 266 G N 2.025 110.654 108.800 -0.285 0.000 2.187 266 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 266 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 266 G C 0.025 175.036 174.900 0.185 0.000 1.000 266 G CA 0.106 45.132 45.100 -0.123 0.000 0.718 266 G HN 0.632 nan 8.290 nan 0.000 0.519 267 E N -0.207 120.184 120.200 0.318 0.000 2.216 267 E HA 0.530 4.880 4.350 0.000 0.000 0.260 267 E C 0.517 177.346 176.600 0.382 0.000 0.880 267 E CA -0.920 55.650 56.400 0.285 0.000 0.765 267 E CB 0.671 30.455 29.700 0.140 0.000 1.174 267 E HN 0.260 nan 8.360 nan 0.000 0.417 268 L N 2.777 124.150 121.223 0.250 0.000 2.456 268 L HA 0.260 4.600 4.340 0.000 0.000 0.272 268 L C 0.523 177.364 176.870 -0.049 0.000 1.189 268 L CA -0.288 54.571 54.840 0.031 0.000 0.846 268 L CB 0.792 42.883 42.059 0.053 0.000 1.111 268 L HN 0.603 nan 8.230 nan 0.000 0.475 269 A N 3.109 125.859 122.820 -0.115 0.000 2.454 269 A HA 0.126 4.447 4.320 0.000 0.000 0.260 269 A C 0.978 178.331 177.584 -0.386 0.000 1.106 269 A CA -0.247 51.689 52.037 -0.169 0.000 0.780 269 A CB 0.103 19.039 19.000 -0.106 0.000 1.044 269 A HN 0.925 nan 8.150 nan 0.000 0.498 270 E N 0.961 120.827 120.200 -0.557 0.000 2.158 270 E HA -0.026 4.324 4.350 0.000 0.000 0.191 270 E C 0.711 177.041 176.600 -0.450 0.000 0.982 270 E CA 1.377 57.174 56.400 -1.005 0.000 0.823 270 E CB 0.088 29.341 29.700 -0.745 0.000 0.766 270 E HN 0.873 nan 8.360 nan 0.000 0.468 271 T N -3.001 111.412 114.554 -0.235 0.000 2.865 271 T HA 0.251 4.601 4.350 0.000 0.000 0.294 271 T C 0.481 175.136 174.700 -0.076 0.000 1.119 271 T CA -0.905 61.129 62.100 -0.110 0.000 1.007 271 T CB 1.546 70.365 68.868 -0.081 0.000 1.225 271 T HN -0.246 nan 8.240 nan 0.000 0.515 272 N N 0.305 118.978 118.700 -0.043 0.000 2.142 272 N HA -0.103 4.638 4.740 0.000 0.000 0.186 272 N C 2.224 177.722 175.510 -0.021 0.000 1.023 272 N CA 1.428 54.464 53.050 -0.024 0.000 0.852 272 N CB -0.481 37.997 38.487 -0.014 0.000 0.998 272 N HN 0.810 nan 8.380 nan 0.000 0.424 273 A N 1.340 124.145 122.820 -0.025 0.000 1.978 273 A HA -0.065 4.255 4.320 0.000 0.000 0.220 273 A C 2.393 179.963 177.584 -0.024 0.000 1.170 273 A CA 1.821 53.846 52.037 -0.020 0.000 0.636 273 A CB -0.652 18.336 19.000 -0.021 0.000 0.810 273 A HN 0.346 nan 8.150 nan 0.000 0.448 274 A N -0.667 122.129 122.820 -0.040 0.000 1.908 274 A HA -0.253 4.067 4.320 0.000 0.000 0.218 274 A C 2.117 179.688 177.584 -0.022 0.000 1.181 274 A CA 1.753 53.765 52.037 -0.041 0.000 0.627 274 A CB -0.561 18.398 19.000 -0.069 0.000 0.818 274 A HN 0.674 nan 8.150 nan 0.000 0.445 275 Q N -0.645 119.145 119.800 -0.016 0.000 2.167 275 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 275 Q C 2.110 178.114 176.000 0.005 0.000 0.970 275 Q CA 1.391 57.195 55.803 0.002 0.000 0.855 275 Q CB -0.270 28.474 28.738 0.010 0.000 0.911 275 Q HN 0.517 nan 8.270 nan 0.000 0.438 276 V N 0.969 120.884 119.914 0.002 0.000 2.358 276 V HA -0.257 3.863 4.120 0.000 0.000 0.246 276 V C 2.152 178.247 176.094 0.001 0.000 1.047 276 V CA 1.736 64.039 62.300 0.005 0.000 1.035 276 V CB -0.481 31.346 31.823 0.006 0.000 0.658 276 V HN 0.297 nan 8.190 nan 0.000 0.452 277 R N -0.036 120.462 120.500 -0.004 0.000 2.096 277 R HA -0.183 4.157 4.340 0.000 0.000 0.235 277 R C 2.396 178.693 176.300 -0.004 0.000 1.127 277 R CA 1.409 57.506 56.100 -0.005 0.000 0.968 277 R CB -0.295 29.999 30.300 -0.010 0.000 0.861 277 R HN 0.306 nan 8.270 nan 0.000 0.440 278 K N 1.113 121.512 120.400 -0.002 0.000 2.025 278 K HA -0.115 4.205 4.320 0.000 0.000 0.207 278 K C 1.769 178.369 176.600 0.001 0.000 1.049 278 K CA 1.079 57.367 56.287 0.000 0.000 0.933 278 K CB -0.355 32.149 32.500 0.006 0.000 0.714 278 K HN -0.010 nan 8.250 nan 0.000 0.438 279 I N 1.013 121.584 120.570 0.003 0.000 2.493 279 I HA -0.138 4.032 4.170 0.000 0.000 0.254 279 I C 1.666 177.782 176.117 -0.003 0.000 1.160 279 I CA 1.232 62.532 61.300 0.000 0.000 1.445 279 I CB -0.096 37.905 38.000 0.002 0.000 1.086 279 I HN 0.110 nan 8.210 nan 0.000 0.433 280 R N -0.350 120.149 120.500 -0.001 0.000 2.189 280 R HA -0.139 4.201 4.340 0.000 0.000 0.223 280 R C 2.122 178.421 176.300 -0.003 0.000 1.092 280 R CA 1.047 57.146 56.100 -0.002 0.000 0.989 280 R CB -0.254 30.045 30.300 -0.001 0.000 0.876 280 R HN 0.549 nan 8.270 nan 0.000 0.457 281 Q N -0.016 119.781 119.800 -0.003 0.000 2.084 281 Q HA -0.128 4.213 4.340 0.000 0.000 0.202 281 Q C 2.192 178.189 176.000 -0.005 0.000 0.978 281 Q CA 1.513 57.314 55.803 -0.004 0.000 0.844 281 Q CB 0.020 28.755 28.738 -0.004 0.000 0.898 281 Q HN 0.177 nan 8.270 nan 0.000 0.426 282 V N 1.117 121.028 119.914 -0.006 0.000 2.261 282 V HA -0.272 3.848 4.120 0.000 0.000 0.246 282 V C 2.195 178.285 176.094 -0.007 0.000 1.047 282 V CA 1.619 63.915 62.300 -0.007 0.000 1.015 282 V CB -0.542 31.274 31.823 -0.010 0.000 0.642 282 V HN 0.334 nan 8.190 nan 0.000 0.446 283 I N 0.198 120.764 120.570 -0.007 0.000 2.118 283 I HA -0.306 3.864 4.170 0.000 0.000 0.241 283 I C 2.681 178.796 176.117 -0.004 0.000 1.070 283 I CA 2.124 63.420 61.300 -0.006 0.000 1.327 283 I CB -0.406 37.591 38.000 -0.006 0.000 1.034 283 I HN 0.370 nan 8.210 nan 0.000 0.405 284 E N 1.432 121.630 120.200 -0.003 0.000 2.051 284 E HA -0.170 4.180 4.350 0.000 0.000 0.192 284 E C 2.163 178.762 176.600 -0.002 0.000 0.991 284 E CA 1.758 58.157 56.400 -0.002 0.000 0.799 284 E CB -0.729 28.969 29.700 -0.002 0.000 0.748 284 E HN 0.409 nan 8.360 nan 0.000 0.449 285 G N 0.615 109.414 108.800 -0.002 0.000 2.469 285 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 285 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 285 G C 1.470 176.370 174.900 -0.001 0.000 1.136 285 G CA 1.020 46.119 45.100 -0.002 0.000 0.759 285 G HN 0.353 nan 8.290 nan 0.000 0.562 286 L N 0.519 121.742 121.223 -0.001 0.000 2.610 286 L HA 0.121 4.461 4.340 0.000 0.000 0.232 286 L C 1.346 178.217 176.870 0.002 0.000 1.149 286 L CA 0.293 55.134 54.840 0.001 0.000 0.872 286 L CB -0.014 42.045 42.059 -0.000 0.000 0.992 286 L HN 0.161 nan 8.230 nan 0.000 0.447 287 S N 0.100 115.801 115.700 0.001 0.000 3.635 287 S HA -0.152 4.318 4.470 0.000 0.000 0.328 287 S C 0.153 174.755 174.600 0.002 0.000 1.135 287 S CA 0.469 58.670 58.200 0.002 0.000 0.942 287 S CB -1.615 61.587 63.200 0.003 0.000 0.930 287 S HN 0.285 nan 8.310 nan 0.000 0.512 288 L N 0.510 121.733 121.223 0.001 0.000 2.332 288 L HA 0.609 4.950 4.340 0.000 0.000 0.269 288 L C 0.608 177.477 176.870 -0.000 0.000 1.016 288 L CA -0.743 54.098 54.840 0.001 0.000 0.809 288 L CB 1.044 43.103 42.059 0.001 0.000 1.280 288 L HN 0.154 nan 8.230 nan 0.000 0.447 289 E N -0.007 120.193 120.200 -0.000 0.000 2.207 289 E HA 0.433 4.783 4.350 0.000 0.000 0.270 289 E C -1.282 175.317 176.600 -0.002 0.000 0.927 289 E CA -0.870 55.530 56.400 -0.001 0.000 0.799 289 E CB 2.643 32.343 29.700 -0.002 0.000 1.172 289 E HN 0.160 nan 8.360 nan 0.000 0.404 290 V N 1.981 121.894 119.914 -0.002 0.000 2.583 290 V HA 0.260 4.381 4.120 0.000 0.000 0.287 290 V C 0.253 176.345 176.094 -0.004 0.000 1.051 290 V CA -0.441 61.858 62.300 -0.001 0.000 1.010 290 V CB 1.117 32.941 31.823 0.000 0.000 0.988 290 V HN 0.780 nan 8.190 nan 0.000 0.478 291 A N 4.444 127.260 122.820 -0.006 0.000 2.440 291 A HA 0.526 4.846 4.320 0.000 0.000 0.251 291 A C 0.747 178.324 177.584 -0.011 0.000 1.089 291 A CA 0.007 52.037 52.037 -0.012 0.000 0.779 291 A CB 0.152 19.139 19.000 -0.021 0.000 1.022 291 A HN 1.101 nan 8.150 nan 0.000 0.492 292 S N 2.566 118.258 115.700 -0.013 0.000 2.624 292 S HA 0.382 4.852 4.470 0.000 0.000 0.263 292 S C -1.921 172.668 174.600 -0.017 0.000 1.287 292 S CA -0.808 57.385 58.200 -0.012 0.000 0.990 292 S CB 0.402 63.595 63.200 -0.011 0.000 0.950 292 S HN 0.435 nan 8.310 nan 0.000 0.561 293 P HA -0.076 nan 4.420 nan 0.000 0.215 293 P C 1.648 178.930 177.300 -0.029 0.000 1.153 293 P CA 2.011 65.100 63.100 -0.019 0.000 0.853 293 P CB -0.318 31.378 31.700 -0.007 0.000 0.788 294 A N -0.044 122.761 122.820 -0.025 0.000 1.908 294 A HA -0.274 4.046 4.320 0.000 0.000 0.218 294 A C 2.158 179.721 177.584 -0.036 0.000 1.181 294 A CA 1.963 53.983 52.037 -0.029 0.000 0.627 294 A CB -1.329 17.657 19.000 -0.023 0.000 0.818 294 A HN 0.202 nan 8.150 nan 0.000 0.445 295 E N -0.449 119.731 120.200 -0.033 0.000 2.077 295 E HA -0.077 4.274 4.350 0.000 0.000 0.193 295 E C 2.317 178.885 176.600 -0.054 0.000 0.989 295 E CA 0.933 57.311 56.400 -0.037 0.000 0.800 295 E CB -0.284 29.399 29.700 -0.029 0.000 0.746 295 E HN 0.629 nan 8.360 nan 0.000 0.452 296 A N 1.345 124.126 122.820 -0.064 0.000 1.933 296 A HA -0.180 4.140 4.320 0.000 0.000 0.218 296 A C 2.031 179.543 177.584 -0.120 0.000 1.175 296 A CA 1.193 53.168 52.037 -0.104 0.000 0.628 296 A CB -0.346 18.591 19.000 -0.106 0.000 0.814 296 A HN 0.068 nan 8.150 nan 0.000 0.444 297 R N -0.486 119.961 120.500 -0.089 0.000 2.105 297 R HA -0.055 4.285 4.340 0.000 0.000 0.239 297 R C 0.760 177.012 176.300 -0.081 0.000 1.135 297 R CA 1.273 57.321 56.100 -0.086 0.000 0.967 297 R CB -0.714 29.549 30.300 -0.063 0.000 0.861 297 R HN 0.478 nan 8.270 nan 0.000 0.442 301 G N 2.143 110.891 108.800 -0.086 0.000 2.295 301 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 301 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 301 G C 0.038 174.895 174.900 -0.071 0.000 1.055 301 G CA 0.391 45.449 45.100 -0.069 0.000 0.922 301 G HN 0.214 nan 8.290 nan 0.000 0.503 302 L N -0.801 120.374 121.223 -0.080 0.000 2.418 302 L HA 0.342 4.682 4.340 0.000 0.000 0.265 302 L C 1.976 178.804 176.870 -0.070 0.000 1.143 302 L CA -0.094 54.697 54.840 -0.081 0.000 0.809 302 L CB 0.872 42.878 42.059 -0.088 0.000 1.124 302 L HN 0.439 nan 8.230 nan 0.000 0.456 303 K N 0.904 121.260 120.400 -0.073 0.000 2.366 303 K HA 0.205 4.525 4.320 0.000 0.000 0.198 303 K C 0.503 177.063 176.600 -0.066 0.000 1.044 303 K CA 0.668 56.914 56.287 -0.068 0.000 0.973 303 K CB 0.105 32.561 32.500 -0.074 0.000 0.767 303 K HN 0.773 nan 8.250 nan 0.000 0.475 304 G N 1.496 110.257 108.800 -0.065 0.000 2.742 304 G HA2 -0.101 3.860 3.960 0.000 0.000 0.686 304 G HA3 -0.101 3.860 3.960 0.000 0.000 0.686 304 G C -2.478 172.377 174.900 -0.075 0.000 1.220 304 G CA -0.492 44.570 45.100 -0.063 0.000 0.783 304 G HN -0.081 nan 8.290 nan 0.000 0.646 305 P HA -0.085 nan 4.420 nan 0.000 0.222 305 P C 1.138 178.358 177.300 -0.134 0.000 1.147 305 P CA 1.224 64.278 63.100 -0.077 0.000 0.790 305 P CB 0.303 31.976 31.700 -0.044 0.000 0.780 306 Q N -1.064 118.663 119.800 -0.121 0.000 2.396 306 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 306 Q C 0.775 176.680 176.000 -0.159 0.000 0.906 306 Q CA 0.391 56.110 55.803 -0.140 0.000 0.927 306 Q CB -0.389 28.292 28.738 -0.094 0.000 1.069 306 Q HN 0.345 nan 8.270 nan 0.000 0.523 307 N N 1.572 120.187 118.700 -0.141 0.000 2.652 307 N HA 0.065 4.805 4.740 0.000 0.000 0.259 307 N C -0.052 175.359 175.510 -0.166 0.000 1.240 307 N CA 0.113 53.083 53.050 -0.133 0.000 0.951 307 N CB 0.490 38.918 38.487 -0.098 0.000 1.281 307 N HN 0.072 nan 8.380 nan 0.000 0.507 308 V N -2.159 117.597 119.914 -0.262 0.000 3.001 308 V HA 0.500 4.620 4.120 0.000 0.000 0.314 308 V C 0.202 176.090 176.094 -0.344 0.000 1.099 308 V CA -1.225 60.875 62.300 -0.334 0.000 0.989 308 V CB 2.212 33.662 31.823 -0.620 0.000 1.040 308 V HN -0.105 nan 8.190 nan 0.000 0.434 309 N N 1.994 120.597 118.700 -0.162 0.000 3.209 309 N HA 0.494 5.234 4.740 0.000 0.000 0.309 309 N C -0.870 174.761 175.510 0.203 0.000 1.384 309 N CA -0.354 52.664 53.050 -0.055 0.000 1.173 309 N CB -0.796 37.624 38.487 -0.111 0.000 1.460 309 N HN 0.760 nan 8.380 nan 0.000 0.534 310 F N 0.000 119.996 119.950 0.076 0.000 2.286 310 F HA 0.000 4.527 4.527 0.000 0.000 0.279 310 F CA 0.000 58.063 58.000 0.105 0.000 1.383 310 F CB 0.000 39.069 39.000 0.115 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574