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 1cg2_1_C DATA FIRST_RESID 26 DATA SEQUENCE QKRDNVLFQA ATDEQPAVIK TLEKLVNIET GTGDAEGIAA AGNFLEAELK DATA SEQUENCE NLGFTVTRSK SAGLVVGDNI VGKIKGRGGK NLLLMSHMDT VYLKGILAKA DATA SEQUENCE PFRVEGDKAY GPGIADDKGG NAVILHTLKL LKEYGVRDYG TITVLFNTDE DATA SEQUENCE EKGSFGSRDL IQEEAKLADY VLSFEPTSAG DEKLSLGTSG IAYVQVNITG DATA SEQUENCE KASHAGAAPE LGVNALVEAS DLVLRTMNID DKAKNLRFNW TIAKAGNVSN DATA SEQUENCE IIPASATLNA DVRYARNEDF DAAMKTLEER AQQKKLPEAD VKVIVTRGRP DATA SEQUENCE AFNAGEGGKK LVDKAVAYYK EAGGTLGVEE RTGGGTDAAY AALSGKPVIE DATA SEQUENCE SLGLPGFGYH SDKAEYVDIS AIPRRLYMAA RLIMDLGAG 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.045 176.000 0.076 0.000 1.003 26 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 26 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 27 K N 1.307 121.756 120.400 0.082 0.000 2.281 27 K HA 0.580 4.900 4.320 -0.001 0.000 0.272 27 K C -0.371 176.278 176.600 0.083 0.000 1.048 27 K CA -0.462 55.858 56.287 0.056 0.000 0.898 27 K CB 0.795 33.321 32.500 0.043 0.000 1.128 27 K HN 0.248 nan 8.250 nan 0.000 0.460 28 R N 2.291 122.818 120.500 0.046 0.000 2.537 28 R HA -0.063 4.276 4.340 -0.001 0.000 0.281 28 R C -0.787 175.571 176.300 0.097 0.000 0.988 28 R CA 0.038 56.173 56.100 0.058 0.000 1.077 28 R CB 0.421 30.636 30.300 -0.142 0.000 0.932 28 R HN 0.821 nan 8.270 nan 0.000 0.409 29 D N 3.853 124.390 120.400 0.228 0.000 2.402 29 D HA 0.027 4.666 4.640 -0.001 0.000 0.235 29 D C 0.300 176.720 176.300 0.200 0.000 1.226 29 D CA 0.005 54.119 54.000 0.190 0.000 0.918 29 D CB 0.205 41.114 40.800 0.181 0.000 1.043 29 D HN 0.560 nan 8.370 nan 0.000 0.506 30 N N 1.778 120.543 118.700 0.108 0.000 2.205 30 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 30 N C 1.782 177.385 175.510 0.155 0.000 1.015 30 N CA 0.922 54.035 53.050 0.104 0.000 0.862 30 N CB 0.294 38.811 38.487 0.051 0.000 0.986 30 N HN 0.223 nan 8.380 nan 0.000 0.429 31 V N 0.633 120.622 119.914 0.124 0.000 2.323 31 V HA -0.133 3.987 4.120 -0.001 0.000 0.244 31 V C 2.123 178.228 176.094 0.019 0.000 1.041 31 V CA 1.055 63.419 62.300 0.106 0.000 1.025 31 V CB -0.547 31.360 31.823 0.140 0.000 0.656 31 V HN 0.259 nan 8.190 nan 0.000 0.451 32 L N -0.271 120.953 121.223 0.002 0.000 2.017 32 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 32 L C 2.196 179.128 176.870 0.103 0.000 1.073 32 L CA 2.046 56.834 54.840 -0.087 0.000 0.745 32 L CB -0.844 41.196 42.059 -0.032 0.000 0.894 32 L HN 0.325 nan 8.230 nan 0.000 0.432 33 F N -0.114 119.923 119.950 0.145 0.000 2.161 33 F HA -0.286 4.240 4.527 -0.000 0.000 0.300 33 F C 2.560 178.361 175.800 0.002 0.000 1.089 33 F CA 1.954 59.989 58.000 0.058 0.000 1.282 33 F CB -0.170 38.753 39.000 -0.129 0.000 1.010 33 F HN 0.276 nan 8.300 nan 0.000 0.485 34 Q N 0.617 120.490 119.800 0.122 0.000 2.079 34 Q HA -0.059 4.280 4.340 -0.001 0.000 0.200 34 Q C 2.212 178.190 176.000 -0.038 0.000 0.974 34 Q CA 1.827 57.659 55.803 0.048 0.000 0.840 34 Q CB -0.649 28.152 28.738 0.105 0.000 0.898 34 Q HN 0.417 nan 8.270 nan 0.000 0.430 35 A N 0.311 123.099 122.820 -0.052 0.000 1.902 35 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 35 A C 2.288 179.819 177.584 -0.087 0.000 1.181 35 A CA 1.948 53.950 52.037 -0.059 0.000 0.623 35 A CB -1.200 17.660 19.000 -0.233 0.000 0.818 35 A HN 0.501 nan 8.150 nan 0.000 0.443 36 A N -1.035 121.698 122.820 -0.145 0.000 1.902 36 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 36 A C 2.300 179.752 177.584 -0.219 0.000 1.181 36 A CA 2.322 54.259 52.037 -0.166 0.000 0.623 36 A CB -1.295 17.595 19.000 -0.183 0.000 0.818 36 A HN 0.432 nan 8.150 nan 0.000 0.443 37 T N 0.192 114.556 114.554 -0.317 0.000 2.788 37 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 37 T C 1.338 175.964 174.700 -0.124 0.000 1.044 37 T CA 1.511 63.458 62.100 -0.256 0.000 1.139 37 T CB -0.371 68.337 68.868 -0.266 0.000 0.867 37 T HN 0.451 nan 8.240 nan 0.000 0.454 38 D N 0.827 121.177 120.400 -0.082 0.000 2.224 38 D HA -0.033 4.607 4.640 -0.001 0.000 0.205 38 D C 2.215 178.492 176.300 -0.039 0.000 0.965 38 D CA 0.591 54.570 54.000 -0.035 0.000 0.852 38 D CB -0.118 40.685 40.800 0.005 0.000 0.947 38 D HN 0.253 nan 8.370 nan 0.000 0.494 39 E N 0.609 120.773 120.200 -0.060 0.000 2.208 39 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 39 E C 1.862 178.376 176.600 -0.145 0.000 0.988 39 E CA 0.164 56.514 56.400 -0.084 0.000 0.828 39 E CB -0.084 29.571 29.700 -0.075 0.000 0.763 39 E HN 0.457 nan 8.360 nan 0.000 0.478 40 Q N 0.692 120.421 119.800 -0.118 0.000 2.065 40 Q HA -0.186 4.153 4.340 -0.001 0.000 0.213 40 Q C -0.776 175.168 176.000 -0.094 0.000 1.012 40 Q CA 2.997 58.737 55.803 -0.105 0.000 0.876 40 Q CB -0.727 27.967 28.738 -0.073 0.000 0.954 40 Q HN 0.197 nan 8.270 nan 0.000 0.413 41 P HA -0.148 nan 4.420 nan 0.000 0.218 41 P C 0.738 178.008 177.300 -0.050 0.000 1.149 41 P CA 1.986 65.066 63.100 -0.034 0.000 0.817 41 P CB -0.182 31.510 31.700 -0.014 0.000 0.785 42 A N -0.065 122.700 122.820 -0.091 0.000 1.969 42 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 42 A C 2.458 179.908 177.584 -0.223 0.000 1.169 42 A CA 1.406 53.393 52.037 -0.084 0.000 0.635 42 A CB -1.529 17.451 19.000 -0.034 0.000 0.810 42 A HN 0.062 nan 8.150 nan 0.000 0.445 43 V N 0.359 119.992 119.914 -0.469 0.000 2.307 43 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 43 V C 2.388 178.437 176.094 -0.077 0.000 1.045 43 V CA 1.957 63.976 62.300 -0.470 0.000 1.024 43 V CB -0.655 30.955 31.823 -0.355 0.000 0.651 43 V HN 0.580 nan 8.190 nan 0.000 0.449 44 I N 0.547 121.098 120.570 -0.031 0.000 2.361 44 I HA -0.245 3.925 4.170 -0.001 0.000 0.251 44 I C 2.880 179.020 176.117 0.039 0.000 1.133 44 I CA 1.831 63.172 61.300 0.069 0.000 1.413 44 I CB -0.706 37.355 38.000 0.102 0.000 1.073 44 I HN 0.395 nan 8.210 nan 0.000 0.424 45 K N 0.585 120.990 120.400 0.009 0.000 2.057 45 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 45 K C 2.032 178.607 176.600 -0.043 0.000 1.050 45 K CA 2.105 58.378 56.287 -0.024 0.000 0.935 45 K CB -1.644 30.866 32.500 0.016 0.000 0.715 45 K HN 0.301 nan 8.250 nan 0.000 0.439 46 T N 1.411 116.008 114.554 0.071 0.000 2.788 46 T HA -0.022 4.327 4.350 -0.001 0.000 0.268 46 T C 1.998 176.677 174.700 -0.033 0.000 1.044 46 T CA 1.293 63.463 62.100 0.116 0.000 1.139 46 T CB -0.270 68.803 68.868 0.342 0.000 0.867 46 T HN 0.347 nan 8.240 nan 0.000 0.454 47 L N 0.654 121.861 121.223 -0.027 0.000 2.046 47 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 47 L C 2.799 179.491 176.870 -0.297 0.000 1.077 47 L CA 1.509 56.316 54.840 -0.055 0.000 0.747 47 L CB -0.500 41.621 42.059 0.104 0.000 0.896 47 L HN 0.360 nan 8.230 nan 0.000 0.432 48 E N 0.797 120.629 120.200 -0.613 0.000 2.051 48 E HA -0.285 4.064 4.350 -0.001 0.000 0.192 48 E C 2.427 178.662 176.600 -0.608 0.000 0.991 48 E CA 1.958 57.659 56.400 -1.165 0.000 0.799 48 E CB 0.074 29.095 29.700 -1.131 0.000 0.748 48 E HN 0.405 nan 8.360 nan 0.000 0.449 49 K N 0.897 121.035 120.400 -0.436 0.000 2.057 49 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 49 K C 2.082 178.380 176.600 -0.504 0.000 1.049 49 K CA 1.535 57.551 56.287 -0.452 0.000 0.931 49 K CB -1.010 31.187 32.500 -0.505 0.000 0.714 49 K HN 0.172 nan 8.250 nan 0.000 0.440 50 L N 0.231 121.185 121.223 -0.447 0.000 2.027 50 L HA -0.123 4.217 4.340 -0.001 0.000 0.206 50 L C 2.606 179.339 176.870 -0.229 0.000 1.074 50 L CA 0.841 55.471 54.840 -0.350 0.000 0.745 50 L CB -0.395 41.527 42.059 -0.228 0.000 0.898 50 L HN 0.192 nan 8.230 nan 0.000 0.433 51 V N 0.212 120.016 119.914 -0.183 0.000 2.568 51 V HA -0.260 3.860 4.120 -0.001 0.000 0.253 51 V C 1.857 177.884 176.094 -0.113 0.000 1.072 51 V CA 1.522 63.765 62.300 -0.096 0.000 1.084 51 V CB -0.668 31.175 31.823 0.034 0.000 0.676 51 V HN 0.497 nan 8.190 nan 0.000 0.469 52 N N -0.191 118.403 118.700 -0.176 0.000 2.521 52 N HA 0.133 4.873 4.740 -0.001 0.000 0.188 52 N C 0.381 175.810 175.510 -0.134 0.000 1.146 52 N CA 0.472 53.436 53.050 -0.144 0.000 0.893 52 N CB 0.198 38.584 38.487 -0.169 0.000 0.975 52 N HN 0.421 nan 8.380 nan 0.000 0.451 53 I N 1.640 122.120 120.570 -0.151 0.000 2.388 53 I HA 0.125 4.294 4.170 -0.001 0.000 0.281 53 I C -0.093 175.974 176.117 -0.082 0.000 1.046 53 I CA -0.473 60.752 61.300 -0.124 0.000 1.187 53 I CB 0.837 38.740 38.000 -0.162 0.000 1.351 53 I HN -0.233 nan 8.210 nan 0.000 0.472 54 E N 4.278 124.445 120.200 -0.054 0.000 2.480 54 E HA 0.022 4.372 4.350 -0.001 0.000 0.258 54 E C 0.279 176.875 176.600 -0.007 0.000 0.984 54 E CA 0.320 56.704 56.400 -0.026 0.000 0.930 54 E CB 0.508 30.202 29.700 -0.011 0.000 0.936 54 E HN 0.590 nan 8.360 nan 0.000 0.466 55 T N -0.029 114.535 114.554 0.017 0.000 3.584 55 T HA 0.314 4.663 4.350 -0.001 0.000 0.259 55 T C 0.456 175.196 174.700 0.066 0.000 1.009 55 T CA -0.733 61.386 62.100 0.032 0.000 1.103 55 T CB 0.420 69.300 68.868 0.021 0.000 1.099 55 T HN 0.387 nan 8.240 nan 0.000 0.539 56 G N 1.525 110.370 108.800 0.074 0.000 2.380 56 G HA2 0.397 4.356 3.960 -0.001 0.000 0.242 56 G HA3 0.397 4.356 3.960 -0.001 0.000 0.242 56 G C 0.256 175.189 174.900 0.054 0.000 1.298 56 G CA -0.459 44.690 45.100 0.081 0.000 0.878 56 G HN 0.455 nan 8.290 nan 0.000 0.542 57 T N 1.181 115.763 114.554 0.047 0.000 2.849 57 T HA 0.336 4.685 4.350 -0.001 0.000 0.289 57 T C 1.661 176.382 174.700 0.034 0.000 1.010 57 T CA 1.310 63.433 62.100 0.039 0.000 1.161 57 T CB 0.572 69.458 68.868 0.030 0.000 0.989 57 T HN 1.813 nan 8.240 nan 0.000 0.523 58 G N 3.012 111.832 108.800 0.033 0.000 2.279 58 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.223 58 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.223 58 G C 0.151 175.064 174.900 0.023 0.000 1.015 58 G CA -0.089 45.027 45.100 0.027 0.000 0.621 58 G HN 0.780 nan 8.290 nan 0.000 0.506 59 D N 2.101 122.516 120.400 0.025 0.000 2.429 59 D HA 0.521 5.160 4.640 -0.001 0.000 0.253 59 D C 1.786 178.096 176.300 0.016 0.000 1.294 59 D CA 0.851 54.863 54.000 0.020 0.000 1.063 59 D CB 0.353 41.166 40.800 0.022 0.000 1.096 59 D HN 0.573 nan 8.370 nan 0.000 0.516 60 A N 3.796 126.625 122.820 0.014 0.000 1.917 60 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 60 A C 2.140 179.730 177.584 0.009 0.000 1.182 60 A CA 2.484 54.529 52.037 0.013 0.000 0.633 60 A CB -0.766 18.241 19.000 0.011 0.000 0.819 60 A HN 0.596 nan 8.150 nan 0.000 0.448 61 E N -1.029 119.174 120.200 0.006 0.000 2.017 61 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 61 E C 2.486 179.084 176.600 -0.003 0.000 0.997 61 E CA 1.884 58.284 56.400 0.001 0.000 0.804 61 E CB -1.776 27.923 29.700 -0.001 0.000 0.757 61 E HN 0.765 nan 8.360 nan 0.000 0.448 62 G N 0.620 109.418 108.800 -0.004 0.000 2.446 62 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 62 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 62 G C 1.694 176.589 174.900 -0.009 0.000 1.168 62 G CA 1.215 46.309 45.100 -0.011 0.000 0.771 62 G HN 0.424 nan 8.290 nan 0.000 0.551 63 I N 1.866 122.439 120.570 0.004 0.000 2.335 63 I HA -0.146 4.023 4.170 -0.001 0.000 0.251 63 I C 3.160 179.281 176.117 0.007 0.000 1.129 63 I CA 1.182 62.488 61.300 0.010 0.000 1.402 63 I CB -1.251 36.763 38.000 0.022 0.000 1.069 63 I HN 0.274 nan 8.210 nan 0.000 0.424 64 A N 0.857 123.681 122.820 0.006 0.000 1.872 64 A HA -0.020 4.300 4.320 -0.001 0.000 0.214 64 A C 2.617 180.205 177.584 0.007 0.000 1.187 64 A CA 1.680 53.721 52.037 0.008 0.000 0.614 64 A CB -0.766 18.238 19.000 0.008 0.000 0.826 64 A HN 0.378 nan 8.150 nan 0.000 0.442 65 A N 0.105 122.924 122.820 -0.001 0.000 1.865 65 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 65 A C 2.540 180.128 177.584 0.008 0.000 1.191 65 A CA 2.435 54.471 52.037 -0.003 0.000 0.623 65 A CB -1.188 17.796 19.000 -0.026 0.000 0.826 65 A HN 1.116 nan 8.150 nan 0.000 0.444 66 A N -0.636 122.173 122.820 -0.017 0.000 1.908 66 A HA 0.085 4.404 4.320 -0.001 0.000 0.218 66 A C 2.432 180.019 177.584 0.004 0.000 1.181 66 A CA 2.062 54.085 52.037 -0.023 0.000 0.627 66 A CB -1.435 17.530 19.000 -0.058 0.000 0.818 66 A HN 0.802 nan 8.150 nan 0.000 0.445 67 G N -0.134 108.664 108.800 -0.004 0.000 2.422 67 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 67 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 67 G C 1.407 176.308 174.900 0.003 0.000 1.146 67 G CA 1.057 46.154 45.100 -0.006 0.000 0.769 67 G HN 0.535 nan 8.290 nan 0.000 0.547 68 N N 0.214 118.929 118.700 0.025 0.000 2.084 68 N HA -0.098 4.642 4.740 -0.001 0.000 0.190 68 N C 1.790 177.318 175.510 0.030 0.000 1.030 68 N CA 0.893 53.958 53.050 0.025 0.000 0.849 68 N CB -0.547 37.961 38.487 0.035 0.000 1.012 68 N HN 0.359 nan 8.380 nan 0.000 0.423 69 F N 1.853 121.748 119.950 -0.091 0.000 2.075 69 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 69 F C 2.094 177.810 175.800 -0.140 0.000 1.113 69 F CA 1.160 59.094 58.000 -0.109 0.000 1.218 69 F CB -0.422 38.502 39.000 -0.126 0.000 0.984 69 F HN -0.075 nan 8.300 nan 0.000 0.472 70 L N 0.117 121.252 121.223 -0.147 0.000 2.131 70 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 70 L C 2.511 179.247 176.870 -0.223 0.000 1.092 70 L CA 1.817 56.463 54.840 -0.322 0.000 0.759 70 L CB -0.848 40.930 42.059 -0.467 0.000 0.903 70 L HN 0.314 nan 8.230 nan 0.000 0.435 71 E N 0.526 120.649 120.200 -0.129 0.000 2.047 71 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 71 E C 2.255 178.788 176.600 -0.112 0.000 0.987 71 E CA 1.140 57.496 56.400 -0.074 0.000 0.799 71 E CB 0.023 29.705 29.700 -0.031 0.000 0.752 71 E HN 0.432 nan 8.360 nan 0.000 0.449 72 A N 1.589 124.312 122.820 -0.161 0.000 1.865 72 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 72 A C 2.053 179.507 177.584 -0.217 0.000 1.191 72 A CA 1.701 53.636 52.037 -0.170 0.000 0.623 72 A CB -0.600 18.290 19.000 -0.185 0.000 0.826 72 A HN 0.260 nan 8.150 nan 0.000 0.444 73 E N 0.058 120.032 120.200 -0.376 0.000 2.085 73 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 73 E C 2.066 178.550 176.600 -0.194 0.000 0.994 73 E CA 1.048 57.235 56.400 -0.355 0.000 0.801 73 E CB -0.493 28.882 29.700 -0.543 0.000 0.743 73 E HN 0.682 nan 8.360 nan 0.000 0.453 74 L N 0.531 121.650 121.223 -0.172 0.000 2.093 74 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 74 L C 2.477 179.393 176.870 0.076 0.000 1.085 74 L CA 1.107 55.879 54.840 -0.115 0.000 0.755 74 L CB -0.258 41.681 42.059 -0.201 0.000 0.904 74 L HN 0.072 nan 8.230 nan 0.000 0.435 75 K N -0.169 120.245 120.400 0.024 0.000 2.057 75 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 75 K C 1.890 178.519 176.600 0.050 0.000 1.049 75 K CA 1.155 57.475 56.287 0.055 0.000 0.931 75 K CB -0.134 32.373 32.500 0.011 0.000 0.714 75 K HN 0.298 nan 8.250 nan 0.000 0.440 76 N N 1.075 119.779 118.700 0.007 0.000 2.205 76 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 76 N C 1.540 177.073 175.510 0.038 0.000 1.015 76 N CA 1.032 54.083 53.050 0.002 0.000 0.862 76 N CB -0.062 38.402 38.487 -0.039 0.000 0.986 76 N HN 0.185 nan 8.380 nan 0.000 0.429 77 L N -0.193 121.086 121.223 0.093 0.000 2.599 77 L HA 0.101 4.441 4.340 -0.001 0.000 0.230 77 L C 1.148 178.103 176.870 0.142 0.000 1.141 77 L CA 0.244 55.178 54.840 0.156 0.000 0.877 77 L CB -0.299 41.923 42.059 0.271 0.000 1.009 77 L HN 0.215 nan 8.230 nan 0.000 0.447 78 G N -0.649 108.217 108.800 0.109 0.000 2.141 78 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.231 78 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.231 78 G C 0.054 174.937 174.900 -0.028 0.000 0.984 78 G CA -0.520 44.589 45.100 0.015 0.000 0.660 78 G HN 0.145 nan 8.290 nan 0.000 0.525 79 F N 1.143 121.088 119.950 -0.009 0.000 2.382 79 F HA 0.558 5.085 4.527 -0.001 0.000 0.331 79 F C 1.217 177.013 175.800 -0.006 0.000 1.121 79 F CA 0.199 58.195 58.000 -0.007 0.000 1.183 79 F CB 1.367 40.357 39.000 -0.018 0.000 1.207 79 F HN -0.068 nan 8.300 nan 0.000 0.555 80 T N 3.050 117.715 114.554 0.186 0.000 2.738 80 T HA 0.419 4.768 4.350 -0.001 0.000 0.298 80 T C -0.418 174.357 174.700 0.124 0.000 0.962 80 T CA -0.499 61.666 62.100 0.108 0.000 0.972 80 T CB 0.397 69.303 68.868 0.063 0.000 0.928 80 T HN 0.205 nan 8.240 nan 0.000 0.474 81 V N 5.017 124.986 119.914 0.091 0.000 2.439 81 V HA 0.586 4.705 4.120 -0.001 0.000 0.282 81 V C 0.685 176.806 176.094 0.044 0.000 1.039 81 V CA -0.785 61.554 62.300 0.065 0.000 0.913 81 V CB 1.260 33.110 31.823 0.045 0.000 0.983 81 V HN 1.035 nan 8.190 nan 0.000 0.460 82 T N 2.708 117.286 114.554 0.039 0.000 2.887 82 T HA 0.726 5.076 4.350 -0.001 0.000 0.288 82 T C -0.526 174.191 174.700 0.028 0.000 1.021 82 T CA -1.019 61.099 62.100 0.030 0.000 1.000 82 T CB 1.865 70.749 68.868 0.028 0.000 1.034 82 T HN 0.535 nan 8.240 nan 0.000 0.467 83 R N 0.886 121.401 120.500 0.025 0.000 2.532 83 R HA 0.689 5.028 4.340 -0.001 0.000 0.295 83 R C -0.595 175.718 176.300 0.022 0.000 0.968 83 R CA -0.763 55.352 56.100 0.025 0.000 0.916 83 R CB 1.860 32.174 30.300 0.023 0.000 1.124 83 R HN 0.689 nan 8.270 nan 0.000 0.463 84 S N 1.238 116.951 115.700 0.023 0.000 2.707 84 S HA 0.173 4.643 4.470 -0.001 0.000 0.312 84 S C -0.735 173.876 174.600 0.019 0.000 1.116 84 S CA -0.715 57.495 58.200 0.018 0.000 1.078 84 S CB 0.645 63.854 63.200 0.015 0.000 0.997 84 S HN 0.330 nan 8.310 nan 0.000 0.477 85 K N 2.564 122.974 120.400 0.017 0.000 2.469 85 K HA 0.224 4.543 4.320 -0.001 0.000 0.274 85 K C 0.546 177.157 176.600 0.018 0.000 0.983 85 K CA -0.123 56.175 56.287 0.018 0.000 0.974 85 K CB 0.665 33.175 32.500 0.015 0.000 0.913 85 K HN 0.790 nan 8.250 nan 0.000 0.493 86 S N 1.470 117.183 115.700 0.022 0.000 2.549 86 S HA 0.319 4.788 4.470 -0.001 0.000 0.286 86 S C 0.478 175.092 174.600 0.023 0.000 1.314 86 S CA -0.378 57.836 58.200 0.024 0.000 1.062 86 S CB 0.710 63.928 63.200 0.031 0.000 0.865 86 S HN 0.822 nan 8.310 nan 0.000 0.498 87 A N 2.969 125.803 122.820 0.023 0.000 2.445 87 A HA 0.616 4.936 4.320 -0.001 0.000 0.242 87 A C 1.306 178.909 177.584 0.031 0.000 1.075 87 A CA 0.267 52.318 52.037 0.023 0.000 0.777 87 A CB -0.840 18.173 19.000 0.022 0.000 1.013 87 A HN 1.622 nan 8.150 nan 0.000 0.493 88 G N -0.263 108.550 108.800 0.022 0.000 2.550 88 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.277 88 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.277 88 G C 0.376 175.284 174.900 0.013 0.000 1.190 88 G CA 0.409 45.517 45.100 0.015 0.000 0.971 88 G HN 1.265 nan 8.290 nan 0.000 0.559 89 L N 0.764 121.992 121.223 0.009 0.000 2.791 89 L HA 0.335 4.674 4.340 -0.001 0.000 0.239 89 L C 0.761 177.642 176.870 0.018 0.000 1.203 89 L CA -0.371 54.474 54.840 0.008 0.000 1.002 89 L CB 0.483 42.540 42.059 -0.003 0.000 1.295 89 L HN 0.291 nan 8.230 nan 0.000 0.504 90 V N 0.655 120.588 119.914 0.031 0.000 2.614 90 V HA 0.065 4.184 4.120 -0.001 0.000 0.291 90 V C 0.677 176.790 176.094 0.033 0.000 1.049 90 V CA -0.369 61.957 62.300 0.042 0.000 1.038 90 V CB 1.868 33.728 31.823 0.062 0.000 0.980 90 V HN -0.096 nan 8.190 nan 0.000 0.481 91 V N 4.830 124.763 119.914 0.032 0.000 2.555 91 V HA 0.676 4.795 4.120 -0.001 0.000 0.286 91 V C 0.820 176.932 176.094 0.029 0.000 1.044 91 V CA 1.006 63.322 62.300 0.027 0.000 1.026 91 V CB 0.233 32.071 31.823 0.025 0.000 0.981 91 V HN 1.397 nan 8.190 nan 0.000 0.480 92 G N 4.369 113.184 108.800 0.025 0.000 2.663 92 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.686 92 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.686 92 G C -1.110 173.807 174.900 0.028 0.000 1.288 92 G CA -0.721 44.395 45.100 0.026 0.000 0.836 92 G HN 0.654 nan 8.290 nan 0.000 0.584 93 D N 0.627 121.044 120.400 0.029 0.000 2.168 93 D HA 0.438 5.077 4.640 -0.001 0.000 0.246 93 D C 0.203 176.528 176.300 0.042 0.000 1.050 93 D CA -0.470 53.548 54.000 0.031 0.000 0.857 93 D CB 0.930 41.746 40.800 0.027 0.000 1.169 93 D HN 0.341 nan 8.370 nan 0.000 0.453 94 N N 1.778 120.504 118.700 0.043 0.000 2.479 94 N HA 0.235 4.975 4.740 -0.001 0.000 0.285 94 N C -0.190 175.358 175.510 0.064 0.000 1.075 94 N CA -0.385 52.701 53.050 0.059 0.000 0.967 94 N CB 1.396 39.910 38.487 0.044 0.000 1.137 94 N HN 0.306 nan 8.380 nan 0.000 0.472 95 I N 2.417 123.050 120.570 0.104 0.000 2.315 95 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 95 I C 0.054 176.212 176.117 0.068 0.000 1.006 95 I CA -0.607 60.759 61.300 0.109 0.000 1.265 95 I CB 0.724 38.835 38.000 0.185 0.000 1.387 95 I HN 0.020 nan 8.210 nan 0.000 0.475 96 V N 5.567 125.497 119.914 0.027 0.000 2.444 96 V HA 0.727 4.846 4.120 -0.001 0.000 0.294 96 V C 0.450 176.543 176.094 -0.002 0.000 1.022 96 V CA -0.540 61.752 62.300 -0.015 0.000 0.850 96 V CB 1.793 33.615 31.823 -0.002 0.000 0.992 96 V HN 0.922 nan 8.190 nan 0.000 0.426 97 G N 3.820 112.593 108.800 -0.045 0.000 2.452 97 G HA2 0.748 4.708 3.960 -0.001 0.000 0.324 97 G HA3 0.748 4.708 3.960 -0.001 0.000 0.324 97 G C -1.026 174.020 174.900 0.243 0.000 1.214 97 G CA -0.643 44.485 45.100 0.045 0.000 0.947 97 G HN 0.571 nan 8.290 nan 0.000 0.478 98 K N 0.888 121.520 120.400 0.388 0.000 2.469 98 K HA 0.641 4.960 4.320 -0.001 0.000 0.254 98 K C -1.551 175.105 176.600 0.093 0.000 0.939 98 K CA -0.748 55.703 56.287 0.273 0.000 0.812 98 K CB 3.186 35.756 32.500 0.116 0.000 1.301 98 K HN 0.432 nan 8.250 nan 0.000 0.433 99 I N 1.047 121.553 120.570 -0.106 0.000 2.722 99 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 99 I C -1.377 174.715 176.117 -0.043 0.000 1.267 99 I CA -0.361 60.764 61.300 -0.292 0.000 1.036 99 I CB 1.760 39.209 38.000 -0.917 0.000 1.281 99 I HN 0.665 nan 8.210 nan 0.000 0.423 100 K N 4.336 124.734 120.400 -0.003 0.000 2.138 100 K HA 0.873 5.192 4.320 -0.001 0.000 0.263 100 K C -0.109 176.498 176.600 0.013 0.000 0.965 100 K CA 0.009 56.333 56.287 0.061 0.000 0.868 100 K CB 1.561 34.065 32.500 0.007 0.000 1.083 100 K HN 0.857 nan 8.250 nan 0.000 0.443 101 G N -0.644 108.097 108.800 -0.098 0.000 2.736 101 G HA2 0.474 4.433 3.960 -0.001 0.000 0.229 101 G HA3 0.474 4.433 3.960 -0.001 0.000 0.229 101 G C 1.109 175.828 174.900 -0.301 0.000 1.380 101 G CA 0.481 45.250 45.100 -0.552 0.000 1.040 101 G HN 0.980 nan 8.290 nan 0.000 0.568 102 R N -1.399 118.909 120.500 -0.320 0.000 2.276 102 R HA 0.505 4.845 4.340 -0.001 0.000 0.203 102 R C 1.167 177.398 176.300 -0.115 0.000 1.017 102 R CA 1.377 57.373 56.100 -0.173 0.000 1.010 102 R CB -0.803 29.406 30.300 -0.150 0.000 0.900 102 R HN 2.355 nan 8.270 nan 0.000 0.469 103 G N -3.220 105.509 108.800 -0.118 0.000 2.306 103 G HA2 0.536 4.496 3.960 -0.001 0.000 0.340 103 G HA3 0.536 4.496 3.960 -0.001 0.000 0.340 103 G C 0.079 174.974 174.900 -0.007 0.000 1.630 103 G CA -0.032 45.042 45.100 -0.043 0.000 0.937 103 G HN 1.526 nan 8.290 nan 0.000 0.693 104 G N 0.937 109.760 108.800 0.038 0.000 2.334 104 G HA2 0.496 4.456 3.960 -0.001 0.000 0.249 104 G HA3 0.496 4.456 3.960 -0.001 0.000 0.249 104 G C -0.959 174.004 174.900 0.105 0.000 1.327 104 G CA -0.331 44.815 45.100 0.076 0.000 0.979 104 G HN 0.803 nan 8.290 nan 0.000 0.471 105 K N 0.894 121.382 120.400 0.147 0.000 2.138 105 K HA 0.429 4.748 4.320 -0.001 0.000 0.251 105 K C -0.260 176.434 176.600 0.158 0.000 1.015 105 K CA -0.484 55.897 56.287 0.157 0.000 0.917 105 K CB 0.362 33.019 32.500 0.261 0.000 1.021 105 K HN 0.496 nan 8.250 nan 0.000 0.485 106 N N 1.458 120.225 118.700 0.111 0.000 2.399 106 N HA 0.403 5.142 4.740 -0.001 0.000 0.295 106 N C -0.430 175.142 175.510 0.103 0.000 1.048 106 N CA -0.432 52.671 53.050 0.090 0.000 0.886 106 N CB 1.293 39.808 38.487 0.045 0.000 1.185 106 N HN 0.272 nan 8.380 nan 0.000 0.487 107 L N 1.271 122.544 121.223 0.084 0.000 2.341 107 L HA 0.589 4.929 4.340 -0.001 0.000 0.267 107 L C -0.853 176.048 176.870 0.051 0.000 1.009 107 L CA -1.142 53.753 54.840 0.093 0.000 0.819 107 L CB 2.060 44.161 42.059 0.071 0.000 1.323 107 L HN 0.220 nan 8.230 nan 0.000 0.425 108 L N 3.103 124.360 121.223 0.057 0.000 2.376 108 L HA 0.561 4.901 4.340 -0.001 0.000 0.275 108 L C -1.294 175.601 176.870 0.042 0.000 0.987 108 L CA -0.100 54.755 54.840 0.026 0.000 0.828 108 L CB 1.563 43.633 42.059 0.018 0.000 1.249 108 L HN 0.390 nan 8.230 nan 0.000 0.409 109 L N 5.857 127.082 121.223 0.004 0.000 2.296 109 L HA 0.584 4.924 4.340 -0.001 0.000 0.286 109 L C -0.378 176.463 176.870 -0.048 0.000 1.023 109 L CA -0.417 54.466 54.840 0.071 0.000 0.812 109 L CB 1.655 43.692 42.059 -0.037 0.000 1.223 109 L HN 0.639 nan 8.230 nan 0.000 0.421 110 M N 2.580 122.239 119.600 0.099 0.000 2.456 110 M HA 0.546 5.025 4.480 -0.001 0.000 0.324 110 M C -0.471 175.905 176.300 0.127 0.000 1.124 110 M CA -0.221 55.096 55.300 0.029 0.000 0.959 110 M CB 2.338 34.965 32.600 0.045 0.000 1.692 110 M HN 0.583 nan 8.290 nan 0.000 0.444 111 S N 0.823 116.563 115.700 0.068 0.000 2.543 111 S HA 0.499 4.969 4.470 -0.001 0.000 0.274 111 S C -1.807 172.943 174.600 0.251 0.000 1.149 111 S CA -0.841 57.459 58.200 0.166 0.000 0.866 111 S CB 0.998 64.319 63.200 0.202 0.000 1.111 111 S HN 0.848 nan 8.310 nan 0.000 0.457 112 H N 1.726 120.896 119.070 0.166 0.000 2.492 112 H HA 0.638 5.194 4.556 -0.001 0.000 0.345 112 H C 0.900 176.289 175.328 0.101 0.000 1.136 112 H CA -0.876 55.252 56.048 0.133 0.000 1.202 112 H CB 0.737 30.547 29.762 0.081 0.000 1.524 112 H HN 0.521 nan 8.280 nan 0.000 0.506 113 M N 0.786 120.498 119.600 0.186 0.000 2.288 113 M HA -0.041 4.439 4.480 -0.001 0.000 0.266 113 M C 0.182 176.554 176.300 0.121 0.000 1.072 113 M CA 0.556 55.897 55.300 0.068 0.000 1.132 113 M CB 0.032 32.652 32.600 0.035 0.000 1.386 113 M HN 0.771 nan 8.290 nan 0.000 0.432 114 D N 1.469 122.004 120.400 0.225 0.000 2.362 114 D HA 0.129 4.768 4.640 -0.001 0.000 0.242 114 D C 0.034 176.487 176.300 0.256 0.000 1.132 114 D CA 0.071 54.184 54.000 0.189 0.000 0.907 114 D CB 0.880 41.750 40.800 0.117 0.000 1.195 114 D HN 0.121 nan 8.370 nan 0.000 0.429 115 T N -3.205 111.451 114.554 0.171 0.000 2.888 115 T HA 0.402 4.751 4.350 -0.001 0.000 0.288 115 T C 0.941 175.683 174.700 0.069 0.000 1.063 115 T CA -0.467 61.746 62.100 0.188 0.000 1.010 115 T CB 1.132 70.182 68.868 0.304 0.000 1.214 115 T HN 0.424 nan 8.240 nan 0.000 0.533 116 V N -1.472 118.388 119.914 -0.090 0.000 3.577 116 V HA 0.385 4.505 4.120 -0.001 0.000 0.294 116 V C -0.279 175.628 176.094 -0.313 0.000 1.317 116 V CA -0.234 61.913 62.300 -0.256 0.000 1.169 116 V CB -2.232 29.304 31.823 -0.479 0.000 1.011 116 V HN 0.713 nan 8.190 nan 0.000 0.426 117 Y N 0.235 120.515 120.300 -0.032 0.000 2.374 117 Y HA 0.687 5.237 4.550 0.000 0.000 0.322 117 Y C 0.474 176.370 175.900 -0.008 0.000 1.275 117 Y CA -0.858 57.232 58.100 -0.017 0.000 1.307 117 Y CB 0.953 39.411 38.460 -0.004 0.000 1.282 117 Y HN 0.060 nan 8.280 nan 0.000 0.509 118 L N 1.007 122.331 121.223 0.168 0.000 2.352 118 L HA 0.392 4.731 4.340 -0.001 0.000 0.269 118 L C 0.055 176.977 176.870 0.088 0.000 1.034 118 L CA -1.240 53.655 54.840 0.091 0.000 0.806 118 L CB 0.998 43.093 42.059 0.060 0.000 1.244 118 L HN 0.358 nan 8.230 nan 0.000 0.447 119 K N 0.452 120.884 120.400 0.053 0.000 2.485 119 K HA 0.230 4.550 4.320 -0.001 0.000 0.277 119 K C 0.921 177.540 176.600 0.032 0.000 0.990 119 K CA 0.594 56.903 56.287 0.036 0.000 0.994 119 K CB 0.292 32.806 32.500 0.023 0.000 0.906 119 K HN 1.030 nan 8.250 nan 0.000 0.488 120 G N 1.023 109.836 108.800 0.021 0.000 2.159 120 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.256 120 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.256 120 G C 0.763 175.673 174.900 0.017 0.000 0.977 120 G CA 0.292 45.402 45.100 0.015 0.000 0.652 120 G HN 0.653 nan 8.290 nan 0.000 0.531 121 I N 0.798 121.381 120.570 0.023 0.000 2.286 121 I HA 0.006 4.175 4.170 -0.001 0.000 0.248 121 I C 2.562 178.664 176.117 -0.024 0.000 1.115 121 I CA 1.740 63.049 61.300 0.014 0.000 1.392 121 I CB -0.257 37.750 38.000 0.012 0.000 1.065 121 I HN 0.379 nan 8.210 nan 0.000 0.418 122 L N 0.247 121.451 121.223 -0.032 0.000 2.081 122 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 122 L C 2.584 179.448 176.870 -0.010 0.000 1.080 122 L CA 1.399 56.222 54.840 -0.027 0.000 0.754 122 L CB -0.925 41.120 42.059 -0.023 0.000 0.893 122 L HN 0.352 nan 8.230 nan 0.000 0.433 123 A N 0.131 122.948 122.820 -0.004 0.000 2.015 123 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 123 A C 2.550 180.134 177.584 0.001 0.000 1.163 123 A CA 2.056 54.093 52.037 -0.000 0.000 0.646 123 A CB -0.466 18.535 19.000 0.002 0.000 0.806 123 A HN 0.393 nan 8.150 nan 0.000 0.448 124 K N -1.048 119.354 120.400 0.004 0.000 2.202 124 K HA 0.636 4.956 4.320 -0.001 0.000 0.201 124 K C 0.895 177.497 176.600 0.003 0.000 1.051 124 K CA 1.165 57.457 56.287 0.008 0.000 0.977 124 K CB -0.419 32.094 32.500 0.023 0.000 0.792 124 K HN 1.165 nan 8.250 nan 0.000 0.469 125 A N 2.360 125.177 122.820 -0.005 0.000 2.763 125 A HA 0.553 4.873 4.320 -0.001 0.000 0.325 125 A C -3.011 174.569 177.584 -0.006 0.000 1.209 125 A CA -1.462 50.571 52.037 -0.008 0.000 0.764 125 A CB 0.865 19.863 19.000 -0.004 0.000 1.120 125 A HN 0.229 nan 8.150 nan 0.000 0.463 126 P HA 0.314 nan 4.420 nan 0.000 0.278 126 P C -0.299 177.053 177.300 0.085 0.000 1.266 126 P CA -0.530 62.596 63.100 0.044 0.000 0.807 126 P CB 0.714 32.433 31.700 0.032 0.000 1.094 127 F N 2.221 122.168 119.950 -0.004 0.000 2.543 127 F HA 0.218 4.743 4.527 -0.002 0.000 0.375 127 F C 0.509 176.332 175.800 0.038 0.000 1.075 127 F CA 0.498 58.513 58.000 0.025 0.000 1.225 127 F CB 0.318 39.318 39.000 -0.000 0.000 1.099 127 F HN 0.200 nan 8.300 nan 0.000 0.561 128 R N 3.896 124.024 120.500 -0.620 0.000 2.774 128 R HA 0.743 5.083 4.340 -0.001 0.000 0.272 128 R C -1.816 174.185 176.300 -0.498 0.000 1.000 128 R CA -1.285 54.565 56.100 -0.417 0.000 0.906 128 R CB 2.332 32.511 30.300 -0.201 0.000 1.227 128 R HN 0.410 nan 8.270 nan 0.000 0.468 129 V N 0.965 120.725 119.914 -0.257 0.000 2.525 129 V HA 0.593 4.713 4.120 -0.001 0.000 0.299 129 V C -0.637 175.429 176.094 -0.046 0.000 1.034 129 V CA -0.614 61.600 62.300 -0.143 0.000 0.863 129 V CB 1.490 33.257 31.823 -0.092 0.000 0.999 129 V HN 0.969 nan 8.190 nan 0.000 0.423 130 E N 2.772 122.976 120.200 0.007 0.000 2.502 130 E HA 0.660 5.009 4.350 -0.001 0.000 0.261 130 E C 0.451 177.043 176.600 -0.013 0.000 0.974 130 E CA 0.374 56.776 56.400 0.003 0.000 0.795 130 E CB 1.164 30.874 29.700 0.016 0.000 1.385 130 E HN 1.979 nan 8.360 nan 0.000 0.400 131 G N 1.621 110.405 108.800 -0.027 0.000 2.514 131 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.265 131 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.265 131 G C 0.494 175.370 174.900 -0.041 0.000 1.150 131 G CA 0.229 45.308 45.100 -0.035 0.000 0.959 131 G HN 0.654 nan 8.290 nan 0.000 0.556 132 D N 2.229 122.595 120.400 -0.056 0.000 2.336 132 D HA 0.278 4.917 4.640 -0.001 0.000 0.228 132 D C 0.748 177.001 176.300 -0.079 0.000 1.120 132 D CA 0.639 54.610 54.000 -0.049 0.000 0.839 132 D CB 0.099 40.878 40.800 -0.035 0.000 0.932 132 D HN 0.411 nan 8.370 nan 0.000 0.509 133 K N 0.052 120.375 120.400 -0.128 0.000 2.316 133 K HA 0.743 5.062 4.320 -0.001 0.000 0.251 133 K C -0.864 175.636 176.600 -0.168 0.000 0.934 133 K CA -0.855 55.291 56.287 -0.234 0.000 0.802 133 K CB 2.746 34.897 32.500 -0.582 0.000 1.171 133 K HN -0.170 nan 8.250 nan 0.000 0.426 134 A N 2.983 125.705 122.820 -0.162 0.000 2.311 134 A HA 0.503 4.822 4.320 -0.001 0.000 0.306 134 A C -1.502 175.992 177.584 -0.150 0.000 1.189 134 A CA -0.579 51.368 52.037 -0.149 0.000 0.791 134 A CB 0.216 19.198 19.000 -0.030 0.000 1.172 134 A HN 0.625 nan 8.150 nan 0.000 0.481 135 Y N 1.088 121.281 120.300 -0.177 0.000 2.320 135 Y HA 0.628 5.178 4.550 -0.000 0.000 0.324 135 Y C 1.057 176.920 175.900 -0.063 0.000 1.190 135 Y CA 0.529 58.606 58.100 -0.039 0.000 1.215 135 Y CB 2.159 40.590 38.460 -0.049 0.000 1.221 135 Y HN 1.023 nan 8.280 nan 0.000 0.486 136 G N 2.374 111.291 108.800 0.196 0.000 2.405 136 G HA2 0.266 4.226 3.960 -0.001 0.000 0.303 136 G HA3 0.266 4.226 3.960 -0.001 0.000 0.303 136 G C -3.472 171.437 174.900 0.016 0.000 1.644 136 G CA -1.365 43.819 45.100 0.140 0.000 0.899 136 G HN 0.207 nan 8.290 nan 0.000 0.667 137 P HA 0.344 nan 4.420 nan 0.000 0.264 137 P C 1.095 178.234 177.300 -0.267 0.000 1.229 137 P CA 1.874 64.608 63.100 -0.609 0.000 0.780 137 P CB 0.913 32.092 31.700 -0.869 0.000 0.808 138 G N 3.633 112.440 108.800 0.011 0.000 2.179 138 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 138 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 138 G C 0.914 175.853 174.900 0.065 0.000 0.977 138 G CA 0.160 45.339 45.100 0.132 0.000 0.641 138 G HN 0.541 nan 8.290 nan 0.000 0.533 139 I N 0.322 120.935 120.570 0.072 0.000 2.264 139 I HA -0.007 4.163 4.170 -0.001 0.000 0.248 139 I C 2.746 178.896 176.117 0.055 0.000 1.111 139 I CA 2.511 63.861 61.300 0.084 0.000 1.382 139 I CB -0.085 37.998 38.000 0.139 0.000 1.060 139 I HN 0.402 nan 8.210 nan 0.000 0.418 140 A N -1.039 121.810 122.820 0.049 0.000 1.887 140 A HA -0.070 4.249 4.320 -0.001 0.000 0.212 140 A C 0.911 178.410 177.584 -0.140 0.000 1.198 140 A CA 0.876 52.897 52.037 -0.027 0.000 0.628 140 A CB -0.115 18.891 19.000 0.011 0.000 0.847 140 A HN 0.419 nan 8.150 nan 0.000 0.449 141 D N -0.249 120.089 120.400 -0.104 0.000 2.464 141 D HA 0.427 5.067 4.640 -0.001 0.000 0.243 141 D C -1.382 174.927 176.300 0.015 0.000 1.104 141 D CA -0.251 53.689 54.000 -0.100 0.000 0.883 141 D CB 0.959 41.716 40.800 -0.072 0.000 1.050 141 D HN 0.086 nan 8.370 nan 0.000 0.524 142 D N 2.609 122.923 120.400 -0.143 0.000 2.740 142 D HA 0.088 4.728 4.640 -0.001 0.000 0.301 142 D C 0.992 177.183 176.300 -0.181 0.000 1.408 142 D CA -0.185 53.642 54.000 -0.288 0.000 0.808 142 D CB 0.521 40.854 40.800 -0.779 0.000 1.128 142 D HN 0.103 nan 8.370 nan 0.000 0.465 143 K N -0.229 120.116 120.400 -0.092 0.000 2.057 143 K HA -0.043 4.277 4.320 -0.001 0.000 0.207 143 K C 2.009 178.591 176.600 -0.029 0.000 1.049 143 K CA 1.192 57.441 56.287 -0.063 0.000 0.931 143 K CB -0.618 31.862 32.500 -0.034 0.000 0.714 143 K HN 0.280 nan 8.250 nan 0.000 0.440 144 G N 1.176 109.971 108.800 -0.008 0.000 2.469 144 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 144 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 144 G C 1.695 176.617 174.900 0.036 0.000 1.136 144 G CA 1.255 46.371 45.100 0.027 0.000 0.759 144 G HN 0.444 nan 8.290 nan 0.000 0.562 145 G N 0.481 109.293 108.800 0.019 0.000 2.421 145 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 145 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 145 G C 1.648 176.545 174.900 -0.004 0.000 1.143 145 G CA 0.955 46.095 45.100 0.067 0.000 0.784 145 G HN 0.567 nan 8.290 nan 0.000 0.541 146 N N 0.902 119.606 118.700 0.006 0.000 2.084 146 N HA -0.010 4.729 4.740 -0.001 0.000 0.190 146 N C 2.542 178.049 175.510 -0.006 0.000 1.030 146 N CA 0.975 54.039 53.050 0.022 0.000 0.849 146 N CB -0.154 38.252 38.487 -0.134 0.000 1.012 146 N HN 0.330 nan 8.380 nan 0.000 0.423 147 A N 0.869 123.700 122.820 0.019 0.000 1.877 147 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 147 A C 2.415 180.068 177.584 0.114 0.000 1.186 147 A CA 1.184 53.283 52.037 0.104 0.000 0.620 147 A CB -0.906 18.183 19.000 0.148 0.000 0.822 147 A HN 0.102 nan 8.150 nan 0.000 0.443 148 V N 0.364 120.309 119.914 0.051 0.000 2.287 148 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 148 V C 2.444 178.468 176.094 -0.116 0.000 1.053 148 V CA 2.158 64.476 62.300 0.030 0.000 1.027 148 V CB -0.696 31.183 31.823 0.094 0.000 0.646 148 V HN 0.574 nan 8.190 nan 0.000 0.447 149 I N -0.640 119.732 120.570 -0.330 0.000 2.179 149 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 149 I C 2.362 178.357 176.117 -0.203 0.000 1.088 149 I CA 1.663 62.701 61.300 -0.437 0.000 1.357 149 I CB -0.353 37.337 38.000 -0.517 0.000 1.051 149 I HN 0.265 nan 8.210 nan 0.000 0.409 150 L N -0.263 120.874 121.223 -0.143 0.000 2.017 150 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 150 L C 2.733 179.468 176.870 -0.224 0.000 1.073 150 L CA 1.420 56.138 54.840 -0.204 0.000 0.745 150 L CB -0.995 40.890 42.059 -0.290 0.000 0.894 150 L HN 0.378 nan 8.230 nan 0.000 0.432 151 H N -1.004 118.048 119.070 -0.030 0.000 2.428 151 H HA -0.071 4.484 4.556 -0.001 0.000 0.296 151 H C 2.330 177.655 175.328 -0.006 0.000 1.062 151 H CA 1.651 57.694 56.048 -0.008 0.000 1.350 151 H CB -0.119 29.643 29.762 0.000 0.000 1.403 151 H HN 0.304 nan 8.280 nan 0.000 0.533 152 T N 1.362 115.959 114.554 0.072 0.000 2.777 152 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 152 T C 2.403 177.121 174.700 0.029 0.000 1.040 152 T CA 0.552 62.676 62.100 0.039 0.000 1.141 152 T CB -0.206 68.672 68.868 0.017 0.000 0.868 152 T HN 0.183 nan 8.240 nan 0.000 0.444 153 L N 0.927 122.156 121.223 0.010 0.000 2.141 153 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 153 L C 2.855 179.772 176.870 0.078 0.000 1.094 153 L CA 1.016 55.887 54.840 0.052 0.000 0.763 153 L CB -0.500 41.604 42.059 0.076 0.000 0.908 153 L HN 0.148 nan 8.230 nan 0.000 0.437 154 K N 0.633 121.067 120.400 0.055 0.000 2.026 154 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 154 K C 1.990 178.658 176.600 0.114 0.000 1.048 154 K CA 1.062 57.394 56.287 0.075 0.000 0.929 154 K CB -0.541 31.999 32.500 0.067 0.000 0.713 154 K HN 0.349 nan 8.250 nan 0.000 0.439 155 L N 0.450 121.739 121.223 0.111 0.000 2.012 155 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 155 L C 2.651 179.614 176.870 0.156 0.000 1.073 155 L CA 1.697 56.611 54.840 0.122 0.000 0.748 155 L CB -0.543 41.532 42.059 0.027 0.000 0.891 155 L HN 0.244 nan 8.230 nan 0.000 0.431 156 L N -0.191 121.096 121.223 0.107 0.000 2.131 156 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 156 L C 2.716 179.680 176.870 0.155 0.000 1.092 156 L CA 1.283 56.198 54.840 0.125 0.000 0.759 156 L CB -0.566 41.550 42.059 0.096 0.000 0.903 156 L HN 0.320 nan 8.230 nan 0.000 0.435 157 K N 0.639 121.120 120.400 0.134 0.000 2.001 157 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 157 K C 2.195 178.851 176.600 0.093 0.000 1.048 157 K CA 1.825 58.175 56.287 0.105 0.000 0.932 157 K CB 0.043 32.595 32.500 0.086 0.000 0.715 157 K HN 0.319 nan 8.250 nan 0.000 0.437 158 E N -0.759 119.514 120.200 0.122 0.000 2.268 158 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 158 E C 1.190 177.764 176.600 -0.043 0.000 0.995 158 E CA 1.017 57.454 56.400 0.061 0.000 0.836 158 E CB -0.933 28.825 29.700 0.097 0.000 0.763 158 E HN 0.612 nan 8.360 nan 0.000 0.491 159 Y N 0.903 121.219 120.300 0.026 0.000 2.532 159 Y HA 0.478 5.027 4.550 -0.001 0.000 0.283 159 Y C 1.920 177.831 175.900 0.018 0.000 1.181 159 Y CA -0.628 57.485 58.100 0.022 0.000 1.256 159 Y CB 0.204 38.678 38.460 0.023 0.000 1.112 159 Y HN 0.357 nan 8.280 nan 0.000 0.521 160 G N 0.644 109.484 108.800 0.067 0.000 2.321 160 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.287 160 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.287 160 G C -0.014 174.919 174.900 0.054 0.000 1.018 160 G CA 0.407 45.529 45.100 0.038 0.000 0.855 160 G HN 0.159 nan 8.290 nan 0.000 0.507 161 V N -0.069 119.906 119.914 0.103 0.000 2.470 161 V HA 0.406 4.526 4.120 -0.001 0.000 0.276 161 V C 1.298 177.439 176.094 0.078 0.000 1.040 161 V CA 0.532 62.893 62.300 0.103 0.000 1.008 161 V CB 1.079 32.991 31.823 0.149 0.000 0.990 161 V HN 0.347 nan 8.190 nan 0.000 0.477 162 R N 1.245 121.698 120.500 -0.078 0.000 2.538 162 R HA 0.209 4.549 4.340 -0.001 0.000 0.372 162 R C 0.601 176.560 176.300 -0.569 0.000 0.950 162 R CA 0.047 55.917 56.100 -0.383 0.000 1.168 162 R CB 0.192 30.337 30.300 -0.258 0.000 1.542 162 R HN 0.913 nan 8.270 nan 0.000 0.536 163 D N 1.130 121.375 120.400 -0.257 0.000 2.517 163 D HA 0.460 5.099 4.640 -0.001 0.000 0.220 163 D C -0.212 176.066 176.300 -0.037 0.000 1.158 163 D CA -0.082 53.824 54.000 -0.157 0.000 0.992 163 D CB -0.454 40.324 40.800 -0.037 0.000 1.058 163 D HN 0.505 nan 8.370 nan 0.000 0.516 164 Y N -2.858 117.446 120.300 0.007 0.000 2.662 164 Y HA 0.610 5.160 4.550 -0.001 0.000 0.334 164 Y C 1.020 176.927 175.900 0.011 0.000 1.185 164 Y CA -1.132 56.980 58.100 0.019 0.000 1.074 164 Y CB 0.950 39.423 38.460 0.022 0.000 1.330 164 Y HN 0.151 nan 8.280 nan 0.000 0.458 165 G N 0.646 109.609 108.800 0.272 0.000 2.629 165 G HA2 0.372 4.332 3.960 -0.001 0.000 0.213 165 G HA3 0.372 4.332 3.960 -0.001 0.000 0.213 165 G C -0.529 174.520 174.900 0.248 0.000 1.425 165 G CA 0.717 45.920 45.100 0.172 0.000 0.929 165 G HN 0.676 nan 8.290 nan 0.000 0.527 166 T N 0.377 115.046 114.554 0.192 0.000 2.861 166 T HA 0.599 4.949 4.350 -0.001 0.000 0.287 166 T C -0.789 173.951 174.700 0.067 0.000 1.003 166 T CA -0.209 61.974 62.100 0.138 0.000 0.977 166 T CB 2.134 71.048 68.868 0.078 0.000 0.996 166 T HN 0.139 nan 8.240 nan 0.000 0.448 167 I N 2.769 123.340 120.570 0.002 0.000 2.382 167 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 167 I C -0.092 176.094 176.117 0.115 0.000 1.002 167 I CA -0.573 60.708 61.300 -0.031 0.000 1.135 167 I CB 1.709 39.586 38.000 -0.204 0.000 1.288 167 I HN 0.531 nan 8.210 nan 0.000 0.448 168 T N 5.764 120.360 114.554 0.070 0.000 2.779 168 T HA 0.439 4.789 4.350 -0.001 0.000 0.280 168 T C -0.197 174.472 174.700 -0.052 0.000 0.987 168 T CA -0.445 61.687 62.100 0.054 0.000 0.966 168 T CB 1.858 70.738 68.868 0.019 0.000 0.933 168 T HN 0.130 nan 8.240 nan 0.000 0.442 169 V N 4.836 124.654 119.914 -0.160 0.000 2.398 169 V HA 0.529 4.649 4.120 -0.001 0.000 0.286 169 V C -0.258 175.571 176.094 -0.441 0.000 1.026 169 V CA -0.806 61.243 62.300 -0.418 0.000 0.868 169 V CB 1.568 32.985 31.823 -0.678 0.000 0.982 169 V HN 0.732 nan 8.190 nan 0.000 0.443 170 L N 5.587 126.517 121.223 -0.488 0.000 2.372 170 L HA 0.641 4.981 4.340 -0.001 0.000 0.274 170 L C -1.639 174.994 176.870 -0.394 0.000 0.988 170 L CA -0.304 54.340 54.840 -0.327 0.000 0.833 170 L CB 1.235 43.207 42.059 -0.145 0.000 1.236 170 L HN 0.496 nan 8.230 nan 0.000 0.410 171 F N 4.476 124.404 119.950 -0.038 0.000 2.375 171 F HA 0.413 4.940 4.527 0.000 0.000 0.361 171 F C 0.273 176.077 175.800 0.007 0.000 1.117 171 F CA -0.991 56.996 58.000 -0.021 0.000 1.037 171 F CB 1.146 40.119 39.000 -0.045 0.000 1.192 171 F HN 0.505 nan 8.300 nan 0.000 0.452 172 N N -0.269 118.555 118.700 0.207 0.000 2.489 172 N HA 0.252 4.992 4.740 -0.001 0.000 0.284 172 N C 0.554 176.148 175.510 0.140 0.000 1.158 172 N CA -0.517 52.614 53.050 0.134 0.000 0.965 172 N CB 1.172 39.707 38.487 0.081 0.000 1.195 172 N HN 0.495 nan 8.380 nan 0.000 0.506 173 T N -4.279 110.330 114.554 0.091 0.000 3.065 173 T HA 0.022 4.371 4.350 -0.001 0.000 0.252 173 T C 0.059 174.795 174.700 0.061 0.000 1.099 173 T CA 0.326 62.473 62.100 0.079 0.000 1.063 173 T CB -0.372 68.531 68.868 0.058 0.000 0.948 173 T HN 0.681 nan 8.240 nan 0.000 0.506 174 D N 0.073 120.496 120.400 0.037 0.000 2.819 174 D HA 0.117 4.757 4.640 -0.001 0.000 0.326 174 D C 1.068 177.336 176.300 -0.053 0.000 1.408 174 D CA -0.408 53.597 54.000 0.009 0.000 0.811 174 D CB 0.038 40.859 40.800 0.035 0.000 1.148 174 D HN 0.159 nan 8.370 nan 0.000 0.457 175 E N 1.291 121.416 120.200 -0.125 0.000 2.110 175 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 175 E C 0.991 177.452 176.600 -0.230 0.000 0.988 175 E CA 0.933 57.190 56.400 -0.239 0.000 0.804 175 E CB 0.303 29.696 29.700 -0.512 0.000 0.745 175 E HN 0.306 nan 8.360 nan 0.000 0.458 176 E N -0.044 120.023 120.200 -0.222 0.000 2.409 176 E HA -0.073 4.276 4.350 -0.001 0.000 0.198 176 E C 0.781 177.370 176.600 -0.018 0.000 1.024 176 E CA 0.478 56.819 56.400 -0.099 0.000 0.861 176 E CB 0.088 29.745 29.700 -0.072 0.000 0.788 176 E HN -0.066 nan 8.360 nan 0.000 0.521 177 K N -0.477 119.921 120.400 -0.003 0.000 3.045 177 K HA 0.331 4.650 4.320 -0.001 0.000 0.211 177 K C 0.655 177.304 176.600 0.082 0.000 1.141 177 K CA 0.347 56.681 56.287 0.077 0.000 1.036 177 K CB 0.322 32.889 32.500 0.111 0.000 0.851 177 K HN 0.367 nan 8.250 nan 0.000 0.462 178 G N 0.407 109.168 108.800 -0.065 0.000 2.184 178 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.264 178 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.264 178 G C 0.394 174.982 174.900 -0.520 0.000 0.975 178 G CA 0.381 45.282 45.100 -0.331 0.000 0.642 178 G HN 0.850 nan 8.290 nan 0.000 0.536 179 S N -1.724 113.811 115.700 -0.275 0.000 3.587 179 S HA -0.283 4.186 4.470 -0.001 0.000 0.337 179 S C 1.256 175.662 174.600 -0.322 0.000 1.119 179 S CA 1.350 59.412 58.200 -0.231 0.000 0.976 179 S CB -1.813 61.284 63.200 -0.171 0.000 0.922 179 S HN 0.809 nan 8.310 nan 0.000 0.503 180 F N 1.220 121.138 119.950 -0.054 0.000 2.171 180 F HA 0.020 4.546 4.527 -0.001 0.000 0.300 180 F C 2.580 178.335 175.800 -0.074 0.000 1.090 180 F CA 1.465 59.425 58.000 -0.068 0.000 1.293 180 F CB -0.767 38.220 39.000 -0.021 0.000 1.013 180 F HN 0.479 nan 8.300 nan 0.000 0.486 181 G N -1.461 107.404 108.800 0.108 0.000 2.650 181 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.214 181 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.214 181 G C 1.404 176.302 174.900 -0.004 0.000 1.136 181 G CA 0.881 46.013 45.100 0.052 0.000 0.789 181 G HN 0.444 nan 8.290 nan 0.000 0.536 182 S N -0.827 114.842 115.700 -0.051 0.000 2.549 182 S HA 0.210 4.679 4.470 -0.001 0.000 0.225 182 S C 1.830 176.346 174.600 -0.139 0.000 1.039 182 S CA -0.288 57.871 58.200 -0.068 0.000 0.942 182 S CB 0.181 63.358 63.200 -0.039 0.000 0.881 182 S HN 0.280 nan 8.310 nan 0.000 0.503 183 R N 2.252 122.591 120.500 -0.269 0.000 2.168 183 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 183 R C 1.558 177.706 176.300 -0.253 0.000 1.123 183 R CA 2.361 58.178 56.100 -0.471 0.000 0.928 183 R CB -0.740 29.182 30.300 -0.630 0.000 0.873 183 R HN 0.444 nan 8.270 nan 0.000 0.434 184 D N 0.550 120.856 120.400 -0.157 0.000 2.116 184 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 184 D C 1.935 178.204 176.300 -0.050 0.000 0.998 184 D CA 1.109 55.062 54.000 -0.077 0.000 0.836 184 D CB -0.337 40.437 40.800 -0.043 0.000 0.951 184 D HN 0.080 nan 8.370 nan 0.000 0.449 185 L N 1.087 122.282 121.223 -0.047 0.000 2.017 185 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 185 L C 2.279 179.134 176.870 -0.026 0.000 1.073 185 L CA 1.289 56.113 54.840 -0.027 0.000 0.745 185 L CB -0.546 41.501 42.059 -0.021 0.000 0.894 185 L HN -0.008 nan 8.230 nan 0.000 0.432 186 I N -0.795 119.752 120.570 -0.039 0.000 2.163 186 I HA -0.363 3.806 4.170 -0.001 0.000 0.243 186 I C 2.514 178.630 176.117 -0.001 0.000 1.085 186 I CA 1.616 62.905 61.300 -0.019 0.000 1.347 186 I CB -0.334 37.656 38.000 -0.018 0.000 1.044 186 I HN 0.437 nan 8.210 nan 0.000 0.408 187 Q N -0.209 119.588 119.800 -0.004 0.000 2.123 187 Q HA -0.195 4.145 4.340 -0.001 0.000 0.199 187 Q C 2.251 178.258 176.000 0.011 0.000 0.966 187 Q CA 1.580 57.394 55.803 0.019 0.000 0.845 187 Q CB -0.143 28.609 28.738 0.024 0.000 0.907 187 Q HN 0.430 nan 8.270 nan 0.000 0.439 188 E N 1.163 121.363 120.200 0.001 0.000 2.017 188 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 188 E C 1.796 178.398 176.600 0.003 0.000 0.997 188 E CA 1.299 57.700 56.400 0.002 0.000 0.804 188 E CB -0.117 29.582 29.700 -0.001 0.000 0.757 188 E HN 0.379 nan 8.360 nan 0.000 0.448 189 E N 0.038 120.238 120.200 0.000 0.000 2.110 189 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 189 E C 2.175 178.777 176.600 0.003 0.000 0.988 189 E CA 1.213 57.614 56.400 0.000 0.000 0.804 189 E CB -0.696 29.001 29.700 -0.006 0.000 0.745 189 E HN 0.506 nan 8.360 nan 0.000 0.458 190 A N 1.288 124.112 122.820 0.006 0.000 1.972 190 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 190 A C 2.335 179.921 177.584 0.004 0.000 1.169 190 A CA 1.536 53.579 52.037 0.010 0.000 0.635 190 A CB -0.280 18.732 19.000 0.021 0.000 0.810 190 A HN 0.110 nan 8.150 nan 0.000 0.446 191 K N -0.487 119.915 120.400 0.005 0.000 2.148 191 K HA 0.085 4.405 4.320 -0.001 0.000 0.204 191 K C 1.809 178.404 176.600 -0.008 0.000 1.050 191 K CA 1.247 57.534 56.287 0.000 0.000 0.942 191 K CB -0.744 31.758 32.500 0.005 0.000 0.724 191 K HN 0.677 nan 8.250 nan 0.000 0.446 192 L N -0.144 121.077 121.223 -0.004 0.000 2.395 192 L HA 0.202 4.541 4.340 -0.001 0.000 0.218 192 L C 1.256 178.121 176.870 -0.009 0.000 1.130 192 L CA 0.169 55.007 54.840 -0.004 0.000 0.826 192 L CB -0.372 41.689 42.059 0.004 0.000 0.941 192 L HN 0.169 nan 8.230 nan 0.000 0.451 193 A N -0.545 122.267 122.820 -0.014 0.000 2.256 193 A HA 0.265 4.584 4.320 -0.001 0.000 0.318 193 A C 0.322 177.858 177.584 -0.081 0.000 1.103 193 A CA -0.480 51.544 52.037 -0.020 0.000 0.860 193 A CB 0.618 19.622 19.000 0.006 0.000 1.182 193 A HN 0.064 nan 8.150 nan 0.000 0.501 194 D N -1.572 118.743 120.400 -0.142 0.000 2.380 194 D HA 0.159 4.799 4.640 -0.001 0.000 0.212 194 D C -0.895 174.996 176.300 -0.681 0.000 1.021 194 D CA 1.413 55.166 54.000 -0.412 0.000 0.884 194 D CB 0.299 40.809 40.800 -0.482 0.000 1.001 194 D HN 0.500 nan 8.370 nan 0.000 0.506 195 Y N -0.303 120.012 120.300 0.024 0.000 2.534 195 Y HA 0.415 4.964 4.550 -0.001 0.000 0.345 195 Y C -0.415 175.492 175.900 0.012 0.000 1.031 195 Y CA -1.044 57.069 58.100 0.021 0.000 1.022 195 Y CB 2.107 40.581 38.460 0.023 0.000 1.292 195 Y HN -0.424 nan 8.280 nan 0.000 0.459 196 V N 4.255 124.266 119.914 0.162 0.000 2.487 196 V HA 0.516 4.635 4.120 -0.001 0.000 0.298 196 V C -1.076 175.038 176.094 0.032 0.000 1.028 196 V CA -0.704 61.642 62.300 0.075 0.000 0.860 196 V CB 1.645 33.488 31.823 0.032 0.000 0.991 196 V HN 0.474 nan 8.190 nan 0.000 0.427 197 L N 3.821 125.054 121.223 0.017 0.000 2.349 197 L HA 0.636 4.975 4.340 -0.001 0.000 0.278 197 L C 0.111 176.904 176.870 -0.129 0.000 0.996 197 L CA 0.277 55.054 54.840 -0.106 0.000 0.825 197 L CB 1.927 43.945 42.059 -0.068 0.000 1.243 197 L HN 0.657 nan 8.230 nan 0.000 0.412 198 S N 2.171 117.693 115.700 -0.297 0.000 2.501 198 S HA 0.657 5.127 4.470 -0.001 0.000 0.301 198 S C -0.413 173.951 174.600 -0.394 0.000 1.096 198 S CA -0.378 57.721 58.200 -0.168 0.000 1.063 198 S CB 0.485 63.604 63.200 -0.135 0.000 1.042 198 S HN 0.339 nan 8.310 nan 0.000 0.494 199 F N 2.346 122.264 119.950 -0.053 0.000 2.975 199 F HA 0.396 4.922 4.527 -0.001 0.000 0.311 199 F C 1.004 176.763 175.800 -0.067 0.000 1.239 199 F CA -0.626 57.343 58.000 -0.051 0.000 1.282 199 F CB 0.218 39.199 39.000 -0.033 0.000 1.071 199 F HN 0.428 nan 8.300 nan 0.000 0.516 200 E N 2.898 123.100 120.200 0.004 0.000 2.374 200 E HA 0.164 4.514 4.350 -0.001 0.000 0.260 200 E C -2.092 174.457 176.600 -0.085 0.000 1.101 200 E CA -1.431 54.948 56.400 -0.036 0.000 0.907 200 E CB 0.614 30.291 29.700 -0.040 0.000 1.014 200 E HN 0.063 nan 8.360 nan 0.000 0.427 201 P HA 0.131 nan 4.420 nan 0.000 0.286 201 P C -0.447 176.785 177.300 -0.113 0.000 1.293 201 P CA -0.162 62.828 63.100 -0.183 0.000 0.770 201 P CB 0.703 32.160 31.700 -0.405 0.000 1.206 202 T N -1.496 113.049 114.554 -0.015 0.000 2.841 202 T HA 0.359 4.709 4.350 -0.001 0.000 0.296 202 T C -0.490 174.318 174.700 0.180 0.000 1.166 202 T CA -0.596 61.547 62.100 0.071 0.000 1.007 202 T CB 0.808 69.692 68.868 0.028 0.000 1.253 202 T HN 0.416 nan 8.240 nan 0.000 0.511 203 S N 0.760 116.568 115.700 0.180 0.000 2.499 203 S HA 0.611 5.081 4.470 -0.001 0.000 0.275 203 S C 0.466 175.161 174.600 0.158 0.000 1.257 203 S CA -0.969 57.346 58.200 0.192 0.000 1.050 203 S CB 0.479 63.764 63.200 0.142 0.000 0.937 203 S HN 1.029 nan 8.310 nan 0.000 0.490 204 A N 2.783 125.709 122.820 0.177 0.000 2.498 204 A HA 0.530 4.850 4.320 -0.001 0.000 0.239 204 A C 1.582 179.243 177.584 0.129 0.000 1.068 204 A CA 0.035 52.168 52.037 0.161 0.000 0.766 204 A CB -1.146 17.978 19.000 0.207 0.000 1.003 204 A HN 2.373 nan 8.150 nan 0.000 0.497 205 G N 0.836 109.702 108.800 0.111 0.000 2.168 205 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.263 205 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.263 205 G C 0.064 175.009 174.900 0.076 0.000 0.977 205 G CA 1.186 46.336 45.100 0.083 0.000 0.659 205 G HN 1.478 nan 8.290 nan 0.000 0.533 206 D N -0.055 120.396 120.400 0.085 0.000 3.629 206 D HA 0.169 4.808 4.640 -0.001 0.000 0.306 206 D C 0.225 176.567 176.300 0.069 0.000 1.431 206 D CA -0.301 53.741 54.000 0.070 0.000 0.748 206 D CB -0.076 40.763 40.800 0.065 0.000 1.315 206 D HN 0.500 nan 8.370 nan 0.000 0.667 207 E N 0.746 120.992 120.200 0.077 0.000 2.465 207 E HA 0.278 4.628 4.350 -0.001 0.000 0.260 207 E C -0.309 176.304 176.600 0.022 0.000 0.980 207 E CA 0.304 56.736 56.400 0.053 0.000 0.927 207 E CB 1.038 30.780 29.700 0.070 0.000 0.934 207 E HN -0.045 nan 8.360 nan 0.000 0.459 208 K N 2.227 122.625 120.400 -0.003 0.000 2.509 208 K HA 0.570 4.889 4.320 -0.001 0.000 0.266 208 K C -0.812 175.764 176.600 -0.040 0.000 0.987 208 K CA -0.841 55.438 56.287 -0.014 0.000 0.868 208 K CB 1.696 34.199 32.500 0.004 0.000 1.421 208 K HN 0.365 nan 8.250 nan 0.000 0.444 209 L N 0.567 121.768 121.223 -0.036 0.000 2.362 209 L HA 0.669 5.009 4.340 -0.001 0.000 0.271 209 L C -0.160 176.705 176.870 -0.008 0.000 1.002 209 L CA -0.805 54.012 54.840 -0.039 0.000 0.818 209 L CB 2.313 44.342 42.059 -0.050 0.000 1.298 209 L HN 0.673 nan 8.230 nan 0.000 0.420 210 S N 1.460 117.169 115.700 0.015 0.000 2.503 210 S HA 0.535 5.005 4.470 -0.001 0.000 0.301 210 S C 0.551 175.197 174.600 0.077 0.000 1.087 210 S CA -0.629 57.593 58.200 0.037 0.000 1.042 210 S CB 1.357 64.584 63.200 0.044 0.000 1.043 210 S HN 0.602 nan 8.310 nan 0.000 0.489 211 L N 3.404 124.639 121.223 0.020 0.000 2.558 211 L HA 0.384 4.723 4.340 -0.001 0.000 0.225 211 L C 1.124 177.900 176.870 -0.156 0.000 1.128 211 L CA 0.198 55.015 54.840 -0.038 0.000 0.868 211 L CB -0.016 42.004 42.059 -0.065 0.000 1.006 211 L HN 0.774 nan 8.230 nan 0.000 0.454 212 G N -0.687 108.077 108.800 -0.059 0.000 2.616 212 G HA2 0.454 4.414 3.960 -0.001 0.000 0.294 212 G HA3 0.454 4.414 3.960 -0.001 0.000 0.294 212 G C -1.163 173.754 174.900 0.028 0.000 1.489 212 G CA -0.316 44.715 45.100 -0.114 0.000 0.836 212 G HN -0.139 nan 8.290 nan 0.000 0.527 213 T N -1.523 113.072 114.554 0.068 0.000 2.876 213 T HA 0.735 5.085 4.350 -0.001 0.000 0.289 213 T C 0.124 174.762 174.700 -0.103 0.000 1.014 213 T CA -0.655 61.447 62.100 0.002 0.000 0.986 213 T CB 1.769 70.651 68.868 0.024 0.000 1.021 213 T HN 0.571 nan 8.240 nan 0.000 0.458 214 S N 1.459 117.063 115.700 -0.160 0.000 2.564 214 S HA 0.561 5.030 4.470 -0.001 0.000 0.278 214 S C 0.998 175.332 174.600 -0.443 0.000 1.333 214 S CA -0.524 57.511 58.200 -0.276 0.000 1.048 214 S CB 0.583 63.650 63.200 -0.222 0.000 0.900 214 S HN 1.053 nan 8.310 nan 0.000 0.505 215 G N 0.950 109.243 108.800 -0.845 0.000 2.528 215 G HA2 0.646 4.605 3.960 -0.001 0.000 0.289 215 G HA3 0.646 4.605 3.960 -0.001 0.000 0.289 215 G C -0.810 173.480 174.900 -1.017 0.000 1.192 215 G CA -0.514 43.903 45.100 -1.137 0.000 0.921 215 G HN 0.690 nan 8.290 nan 0.000 0.512 216 I N -0.279 119.920 120.570 -0.617 0.000 2.722 216 I HA 0.695 4.864 4.170 -0.001 0.000 0.295 216 I C -0.575 175.310 176.117 -0.387 0.000 1.161 216 I CA -0.885 60.171 61.300 -0.407 0.000 1.032 216 I CB 2.138 39.928 38.000 -0.350 0.000 1.244 216 I HN 0.755 nan 8.210 nan 0.000 0.421 217 A N 5.240 127.799 122.820 -0.434 0.000 2.587 217 A HA 0.797 5.117 4.320 -0.001 0.000 0.293 217 A C -2.238 175.002 177.584 -0.574 0.000 1.087 217 A CA -0.352 51.429 52.037 -0.427 0.000 0.692 217 A CB 1.410 20.339 19.000 -0.118 0.000 1.291 217 A HN 0.587 nan 8.150 nan 0.000 0.407 218 Y N -0.020 120.336 120.300 0.093 0.000 2.364 218 Y HA 0.589 5.138 4.550 -0.001 0.000 0.340 218 Y C -0.047 175.901 175.900 0.080 0.000 0.975 218 Y CA -0.964 57.169 58.100 0.055 0.000 1.089 218 Y CB 2.092 40.581 38.460 0.047 0.000 1.192 218 Y HN 0.388 nan 8.280 nan 0.000 0.454 219 V N 3.640 123.650 119.914 0.159 0.000 2.495 219 V HA 0.462 4.582 4.120 -0.001 0.000 0.298 219 V C -0.736 175.468 176.094 0.183 0.000 1.031 219 V CA -0.816 61.574 62.300 0.150 0.000 0.871 219 V CB 1.778 33.652 31.823 0.084 0.000 0.988 219 V HN 0.797 nan 8.190 nan 0.000 0.432 220 Q N 3.225 123.142 119.800 0.196 0.000 2.321 220 Q HA 0.699 5.038 4.340 -0.001 0.000 0.270 220 Q C -1.997 174.117 176.000 0.191 0.000 1.032 220 Q CA -0.463 55.455 55.803 0.192 0.000 0.784 220 Q CB 2.384 31.202 28.738 0.133 0.000 1.264 220 Q HN 0.566 nan 8.270 nan 0.000 0.448 221 V N 4.229 124.265 119.914 0.204 0.000 2.409 221 V HA 0.426 4.546 4.120 -0.001 0.000 0.291 221 V C -0.638 175.503 176.094 0.078 0.000 1.020 221 V CA -0.916 61.474 62.300 0.150 0.000 0.848 221 V CB 1.731 33.655 31.823 0.169 0.000 0.990 221 V HN 0.737 nan 8.190 nan 0.000 0.430 222 N N 5.173 123.909 118.700 0.059 0.000 2.444 222 N HA 0.570 5.309 4.740 -0.001 0.000 0.262 222 N C -0.837 174.684 175.510 0.019 0.000 0.974 222 N CA -0.211 52.859 53.050 0.033 0.000 0.933 222 N CB 2.126 40.633 38.487 0.034 0.000 1.137 222 N HN 0.554 nan 8.380 nan 0.000 0.498 223 I N 1.423 121.995 120.570 0.003 0.000 2.378 223 I HA 0.245 4.415 4.170 -0.001 0.000 0.291 223 I C 0.038 176.152 176.117 -0.005 0.000 0.992 223 I CA -0.414 60.883 61.300 -0.005 0.000 1.154 223 I CB 1.599 39.586 38.000 -0.023 0.000 1.315 223 I HN 0.154 nan 8.210 nan 0.000 0.448 224 T N 4.801 119.354 114.554 -0.002 0.000 2.770 224 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 224 T C 0.378 175.076 174.700 -0.003 0.000 0.988 224 T CA -0.542 61.558 62.100 -0.001 0.000 0.957 224 T CB 1.719 70.589 68.868 0.003 0.000 0.930 224 T HN 0.830 nan 8.240 nan 0.000 0.443 225 G N 2.163 110.960 108.800 -0.004 0.000 3.175 225 G HA2 0.720 4.679 3.960 -0.001 0.000 0.153 225 G HA3 0.720 4.679 3.960 -0.001 0.000 0.153 225 G C -1.139 173.761 174.900 0.000 0.000 1.216 225 G CA -0.755 44.343 45.100 -0.004 0.000 0.943 225 G HN 0.522 nan 8.290 nan 0.000 0.611 226 K N -0.078 120.323 120.400 0.002 0.000 2.601 226 K HA 0.591 4.910 4.320 -0.001 0.000 0.249 226 K C -0.339 176.268 176.600 0.011 0.000 0.966 226 K CA -0.478 55.813 56.287 0.007 0.000 0.827 226 K CB 2.166 34.671 32.500 0.009 0.000 1.178 226 K HN 0.673 nan 8.250 nan 0.000 0.437 227 A N 1.740 124.569 122.820 0.016 0.000 2.483 227 A HA 0.436 4.756 4.320 -0.001 0.000 0.238 227 A C -0.172 177.440 177.584 0.048 0.000 1.070 227 A CA 0.275 52.324 52.037 0.021 0.000 0.770 227 A CB 0.624 19.638 19.000 0.023 0.000 1.008 227 A HN 0.505 nan 8.150 nan 0.000 0.497 228 S N 0.305 116.037 115.700 0.054 0.000 2.535 228 S HA 0.381 4.850 4.470 -0.001 0.000 0.272 228 S C -1.058 173.607 174.600 0.109 0.000 1.149 228 S CA -0.677 57.581 58.200 0.097 0.000 0.888 228 S CB 0.608 63.840 63.200 0.054 0.000 1.110 228 S HN 0.767 nan 8.310 nan 0.000 0.463 229 H N 2.533 121.601 119.070 -0.003 0.000 2.646 229 H HA 0.305 4.860 4.556 -0.001 0.000 0.325 229 H C 1.363 176.689 175.328 -0.003 0.000 1.075 229 H CA 0.259 56.305 56.048 -0.003 0.000 1.421 229 H CB 1.620 31.381 29.762 -0.003 0.000 1.461 229 H HN 0.792 nan 8.280 nan 0.000 0.525 230 A N 3.385 126.238 122.820 0.056 0.000 2.070 230 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 230 A C 2.334 179.948 177.584 0.050 0.000 1.159 230 A CA 1.437 53.494 52.037 0.034 0.000 0.656 230 A CB -0.454 18.548 19.000 0.003 0.000 0.800 230 A HN 0.833 nan 8.150 nan 0.000 0.453 231 G N -1.520 107.330 108.800 0.082 0.000 2.712 231 G HA2 0.349 4.308 3.960 -0.001 0.000 0.212 231 G HA3 0.349 4.308 3.960 -0.001 0.000 0.212 231 G C 1.015 175.948 174.900 0.055 0.000 1.142 231 G CA 1.078 46.218 45.100 0.066 0.000 0.789 231 G HN 0.718 nan 8.290 nan 0.000 0.535 232 A N 0.586 123.449 122.820 0.070 0.000 3.469 232 A HA 0.802 5.122 4.320 -0.001 0.000 0.198 232 A C 1.021 178.622 177.584 0.028 0.000 2.008 232 A CA 0.678 52.735 52.037 0.033 0.000 1.746 232 A CB -0.207 18.804 19.000 0.018 0.000 1.237 232 A HN 0.869 nan 8.150 nan 0.000 0.358 233 A N 0.095 122.933 122.820 0.029 0.000 2.938 233 A HA 0.584 4.904 4.320 -0.001 0.000 0.344 233 A C -1.714 175.886 177.584 0.027 0.000 1.142 233 A CA -1.104 50.946 52.037 0.021 0.000 0.841 233 A CB 0.233 19.240 19.000 0.012 0.000 1.083 233 A HN 0.331 nan 8.150 nan 0.000 0.479 234 P HA -0.188 nan 4.420 nan 0.000 0.216 234 P C 1.354 178.663 177.300 0.015 0.000 1.150 234 P CA 2.099 65.214 63.100 0.025 0.000 0.843 234 P CB 0.161 31.872 31.700 0.018 0.000 0.787 235 E N 0.635 120.841 120.200 0.011 0.000 2.273 235 E HA -0.152 4.197 4.350 -0.001 0.000 0.198 235 E C 2.094 178.698 176.600 0.007 0.000 1.002 235 E CA 1.239 57.643 56.400 0.007 0.000 0.828 235 E CB -1.507 28.196 29.700 0.005 0.000 0.747 235 E HN 0.333 nan 8.360 nan 0.000 0.491 236 L N -0.611 120.618 121.223 0.010 0.000 2.558 236 L HA 0.280 4.620 4.340 -0.001 0.000 0.225 236 L C 1.755 178.631 176.870 0.010 0.000 1.128 236 L CA 0.029 54.874 54.840 0.009 0.000 0.868 236 L CB 0.246 42.310 42.059 0.009 0.000 1.006 236 L HN 0.361 nan 8.230 nan 0.000 0.454 237 G N -0.169 108.639 108.800 0.012 0.000 2.528 237 G HA2 0.439 4.398 3.960 -0.001 0.000 0.289 237 G HA3 0.439 4.398 3.960 -0.001 0.000 0.289 237 G C -0.736 174.167 174.900 0.004 0.000 1.192 237 G CA -0.270 44.837 45.100 0.011 0.000 0.921 237 G HN -0.154 nan 8.290 nan 0.000 0.512 238 V N 1.957 121.873 119.914 0.002 0.000 2.293 238 V HA 0.164 4.284 4.120 -0.001 0.000 0.275 238 V C 0.099 176.189 176.094 -0.006 0.000 1.021 238 V CA -1.202 61.096 62.300 -0.003 0.000 0.815 238 V CB 0.913 32.734 31.823 -0.002 0.000 1.025 238 V HN 0.689 nan 8.190 nan 0.000 0.448 239 N N 3.778 122.472 118.700 -0.009 0.000 2.406 239 N HA 0.133 4.872 4.740 -0.001 0.000 0.274 239 N C 1.132 176.630 175.510 -0.020 0.000 1.249 239 N CA 0.513 53.554 53.050 -0.015 0.000 0.951 239 N CB 1.713 40.191 38.487 -0.016 0.000 1.241 239 N HN 0.753 nan 8.380 nan 0.000 0.485 240 A N 4.101 126.908 122.820 -0.021 0.000 1.972 240 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 240 A C 1.930 179.491 177.584 -0.038 0.000 1.169 240 A CA 0.771 52.792 52.037 -0.027 0.000 0.635 240 A CB -0.302 18.684 19.000 -0.023 0.000 0.810 240 A HN 0.646 nan 8.150 nan 0.000 0.446 241 L N -0.161 121.041 121.223 -0.036 0.000 2.093 241 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 241 L C 2.289 179.130 176.870 -0.048 0.000 1.085 241 L CA 1.838 56.651 54.840 -0.044 0.000 0.755 241 L CB -0.705 41.332 42.059 -0.036 0.000 0.904 241 L HN 0.127 nan 8.230 nan 0.000 0.435 242 V N -0.168 119.723 119.914 -0.038 0.000 2.358 242 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 242 V C 2.670 178.738 176.094 -0.044 0.000 1.047 242 V CA 1.730 64.008 62.300 -0.036 0.000 1.035 242 V CB -0.523 31.284 31.823 -0.026 0.000 0.658 242 V HN 0.525 nan 8.190 nan 0.000 0.452 243 E N 0.777 120.951 120.200 -0.043 0.000 2.072 243 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 243 E C 2.131 178.686 176.600 -0.075 0.000 0.985 243 E CA 1.598 57.970 56.400 -0.047 0.000 0.801 243 E CB -0.473 29.205 29.700 -0.037 0.000 0.750 243 E HN 0.497 nan 8.360 nan 0.000 0.452 244 A N -0.055 122.710 122.820 -0.091 0.000 1.902 244 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 244 A C 2.432 179.909 177.584 -0.178 0.000 1.181 244 A CA 1.956 53.906 52.037 -0.146 0.000 0.623 244 A CB -0.806 18.114 19.000 -0.133 0.000 0.818 244 A HN 0.302 nan 8.150 nan 0.000 0.443 245 S N -0.299 115.326 115.700 -0.124 0.000 2.359 245 S HA -0.200 4.270 4.470 -0.001 0.000 0.224 245 S C 1.776 176.315 174.600 -0.102 0.000 1.035 245 S CA 1.691 59.824 58.200 -0.111 0.000 1.018 245 S CB -0.471 62.688 63.200 -0.068 0.000 0.876 245 S HN 0.765 nan 8.310 nan 0.000 0.448 246 D N 0.934 121.287 120.400 -0.078 0.000 2.144 246 D HA -0.033 4.606 4.640 -0.001 0.000 0.200 246 D C 1.897 178.159 176.300 -0.064 0.000 0.978 246 D CA 0.569 54.536 54.000 -0.054 0.000 0.833 246 D CB -0.199 40.579 40.800 -0.037 0.000 0.961 246 D HN 0.264 nan 8.370 nan 0.000 0.470 247 L N -0.369 120.794 121.223 -0.101 0.000 2.083 247 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 247 L C 2.172 178.953 176.870 -0.148 0.000 1.083 247 L CA 0.888 55.665 54.840 -0.105 0.000 0.752 247 L CB -0.119 41.856 42.059 -0.141 0.000 0.899 247 L HN 0.007 nan 8.230 nan 0.000 0.433 248 V N 0.129 119.853 119.914 -0.316 0.000 2.261 248 V HA -0.333 3.786 4.120 -0.001 0.000 0.246 248 V C 2.385 178.482 176.094 0.004 0.000 1.047 248 V CA 2.168 64.214 62.300 -0.424 0.000 1.015 248 V CB -0.448 31.099 31.823 -0.460 0.000 0.642 248 V HN 0.412 nan 8.190 nan 0.000 0.446 249 L N -0.618 120.604 121.223 -0.002 0.000 2.131 249 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 249 L C 2.674 179.589 176.870 0.076 0.000 1.092 249 L CA 1.585 56.459 54.840 0.055 0.000 0.759 249 L CB -0.604 41.467 42.059 0.020 0.000 0.903 249 L HN 0.256 nan 8.230 nan 0.000 0.435 250 R N 0.060 120.594 120.500 0.057 0.000 2.096 250 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 250 R C 2.083 178.435 176.300 0.086 0.000 1.127 250 R CA 1.940 58.072 56.100 0.054 0.000 0.968 250 R CB -0.015 30.305 30.300 0.032 0.000 0.861 250 R HN 0.477 nan 8.270 nan 0.000 0.440 251 T N -2.715 111.948 114.554 0.182 0.000 3.010 251 T HA 0.043 4.393 4.350 -0.001 0.000 0.257 251 T C 1.735 176.570 174.700 0.224 0.000 1.020 251 T CA 0.227 62.443 62.100 0.194 0.000 0.938 251 T CB 0.030 69.108 68.868 0.350 0.000 1.049 251 T HN 0.306 nan 8.240 nan 0.000 0.522 252 M N 1.444 121.264 119.600 0.368 0.000 2.260 252 M HA -0.006 4.474 4.480 -0.001 0.000 0.261 252 M C 1.173 177.574 176.300 0.168 0.000 1.066 252 M CA 1.523 57.039 55.300 0.360 0.000 1.082 252 M CB -0.924 31.882 32.600 0.343 0.000 1.388 252 M HN -0.038 nan 8.290 nan 0.000 0.419 253 N N 1.291 120.036 118.700 0.075 0.000 2.515 253 N HA 0.125 4.865 4.740 -0.001 0.000 0.191 253 N C 1.428 176.910 175.510 -0.047 0.000 1.182 253 N CA 0.689 53.751 53.050 0.021 0.000 0.879 253 N CB -0.229 38.265 38.487 0.013 0.000 0.984 253 N HN 0.567 nan 8.380 nan 0.000 0.453 254 I N 0.137 120.619 120.570 -0.147 0.000 2.676 254 I HA -0.154 4.016 4.170 -0.001 0.000 0.259 254 I C 0.515 176.558 176.117 -0.123 0.000 1.194 254 I CA 0.330 61.468 61.300 -0.269 0.000 1.473 254 I CB -0.168 37.406 38.000 -0.710 0.000 1.096 254 I HN -0.033 nan 8.210 nan 0.000 0.443 255 D N 1.760 122.162 120.400 0.004 0.000 2.434 255 D HA -0.085 4.554 4.640 -0.001 0.000 0.252 255 D C -0.298 176.022 176.300 0.034 0.000 1.185 255 D CA 0.488 54.537 54.000 0.082 0.000 0.886 255 D CB 0.365 41.236 40.800 0.118 0.000 1.148 255 D HN -0.017 nan 8.370 nan 0.000 0.483 256 D N 2.736 123.157 120.400 0.034 0.000 2.420 256 D HA 0.209 4.848 4.640 -0.001 0.000 0.255 256 D C 0.931 177.246 176.300 0.026 0.000 1.185 256 D CA -0.397 53.614 54.000 0.019 0.000 0.904 256 D CB 0.822 41.626 40.800 0.006 0.000 1.102 256 D HN 0.408 nan 8.370 nan 0.000 0.534 257 K N 2.218 122.631 120.400 0.023 0.000 2.044 257 K HA -0.132 4.188 4.320 -0.001 0.000 0.210 257 K C 1.962 178.570 176.600 0.014 0.000 1.049 257 K CA 1.872 58.171 56.287 0.019 0.000 0.927 257 K CB -0.987 31.523 32.500 0.016 0.000 0.713 257 K HN 0.501 nan 8.250 nan 0.000 0.443 258 A N 1.090 123.916 122.820 0.010 0.000 1.948 258 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 258 A C 2.210 179.798 177.584 0.007 0.000 1.177 258 A CA 2.105 54.146 52.037 0.006 0.000 0.636 258 A CB -0.222 18.780 19.000 0.003 0.000 0.815 258 A HN 0.618 nan 8.150 nan 0.000 0.449 259 K N -1.172 119.236 120.400 0.012 0.000 2.372 259 K HA 0.106 4.425 4.320 -0.001 0.000 0.200 259 K C -0.004 176.613 176.600 0.028 0.000 1.022 259 K CA -0.013 56.284 56.287 0.017 0.000 1.125 259 K CB 0.248 32.760 32.500 0.019 0.000 0.855 259 K HN 0.383 nan 8.250 nan 0.000 0.524 260 N N 1.456 120.172 118.700 0.025 0.000 2.738 260 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 260 N C -1.363 174.182 175.510 0.057 0.000 1.047 260 N CA 0.455 53.522 53.050 0.028 0.000 0.707 260 N CB -0.827 37.666 38.487 0.011 0.000 0.937 260 N HN 0.135 nan 8.380 nan 0.000 0.545 261 L N 1.050 122.315 121.223 0.071 0.000 2.324 261 L HA 0.345 4.684 4.340 -0.001 0.000 0.274 261 L C -0.076 176.859 176.870 0.108 0.000 1.012 261 L CA -0.505 54.404 54.840 0.116 0.000 0.859 261 L CB 1.042 43.161 42.059 0.100 0.000 1.224 261 L HN 0.012 nan 8.230 nan 0.000 0.429 262 R N 4.195 124.758 120.500 0.105 0.000 2.254 262 R HA 0.514 4.854 4.340 -0.001 0.000 0.318 262 R C -0.941 175.428 176.300 0.115 0.000 1.031 262 R CA -0.376 55.772 56.100 0.080 0.000 0.905 262 R CB 0.882 31.198 30.300 0.026 0.000 1.050 262 R HN 0.525 nan 8.270 nan 0.000 0.456 263 F N 2.630 122.540 119.950 -0.067 0.000 2.553 263 F HA 0.504 5.031 4.527 -0.001 0.000 0.335 263 F C -0.690 174.991 175.800 -0.199 0.000 1.148 263 F CA -0.597 57.312 58.000 -0.152 0.000 0.963 263 F CB 1.568 40.468 39.000 -0.166 0.000 1.217 263 F HN 0.489 nan 8.300 nan 0.000 0.441 264 N N 4.943 123.255 118.700 -0.646 0.000 2.260 264 N HA 0.184 4.923 4.740 -0.001 0.000 0.293 264 N C -1.761 173.420 175.510 -0.548 0.000 1.058 264 N CA -0.438 52.361 53.050 -0.418 0.000 0.824 264 N CB 1.891 40.279 38.487 -0.165 0.000 1.551 264 N HN 0.593 nan 8.380 nan 0.000 0.475 265 W N 1.247 122.458 121.300 -0.149 0.000 2.358 265 W HA 0.171 4.831 4.660 -0.001 0.000 0.307 265 W C 1.539 178.023 176.519 -0.058 0.000 1.203 265 W CA -0.349 56.935 57.345 -0.101 0.000 1.279 265 W CB 0.861 30.314 29.460 -0.011 0.000 1.264 265 W HN 0.598 nan 8.180 nan 0.000 0.474 266 T N -0.313 114.344 114.554 0.170 0.000 2.969 266 T HA 0.336 4.686 4.350 -0.001 0.000 0.250 266 T C 0.329 175.092 174.700 0.105 0.000 1.021 266 T CA 0.239 62.401 62.100 0.103 0.000 1.003 266 T CB 0.284 69.178 68.868 0.043 0.000 1.040 266 T HN 0.207 nan 8.240 nan 0.000 0.492 267 I N 1.230 121.881 120.570 0.134 0.000 2.582 267 I HA 0.729 4.899 4.170 -0.001 0.000 0.292 267 I C -1.040 175.128 176.117 0.085 0.000 1.066 267 I CA -1.520 59.835 61.300 0.092 0.000 1.053 267 I CB 2.303 40.346 38.000 0.073 0.000 1.241 267 I HN 0.216 nan 8.210 nan 0.000 0.421 268 A N 3.929 126.773 122.820 0.040 0.000 2.427 268 A HA 0.947 5.266 4.320 -0.001 0.000 0.298 268 A C -0.780 176.803 177.584 -0.002 0.000 1.036 268 A CA -0.614 51.426 52.037 0.004 0.000 0.701 268 A CB 1.761 20.745 19.000 -0.026 0.000 1.250 268 A HN 0.729 nan 8.150 nan 0.000 0.412 269 K N 0.291 120.685 120.400 -0.009 0.000 2.535 269 K HA 0.920 5.240 4.320 -0.001 0.000 0.250 269 K C -0.801 175.789 176.600 -0.017 0.000 0.948 269 K CA -0.076 56.205 56.287 -0.009 0.000 0.796 269 K CB 1.574 34.074 32.500 -0.001 0.000 1.216 269 K HN 2.518 nan 8.250 nan 0.000 0.432 270 A N 0.944 123.752 122.820 -0.020 0.000 2.465 270 A HA 0.935 5.255 4.320 -0.001 0.000 0.292 270 A C 0.462 178.032 177.584 -0.022 0.000 1.041 270 A CA 0.046 52.069 52.037 -0.024 0.000 0.718 270 A CB 0.590 19.571 19.000 -0.032 0.000 1.266 270 A HN 2.669 nan 8.150 nan 0.000 0.403 271 G N 1.919 110.706 108.800 -0.022 0.000 2.795 271 G HA2 0.076 4.035 3.960 -0.001 0.000 0.664 271 G HA3 0.076 4.035 3.960 -0.001 0.000 0.664 271 G C -0.208 174.679 174.900 -0.022 0.000 1.381 271 G CA 0.550 45.635 45.100 -0.024 0.000 0.853 271 G HN 1.895 nan 8.290 nan 0.000 0.545 272 N N -2.829 115.855 118.700 -0.027 0.000 2.216 272 N HA 0.240 4.980 4.740 -0.001 0.000 0.282 272 N C -0.071 175.422 175.510 -0.029 0.000 0.914 272 N CA 0.576 53.611 53.050 -0.024 0.000 0.805 272 N CB 0.592 39.066 38.487 -0.021 0.000 1.883 272 N HN 0.829 nan 8.380 nan 0.000 0.871 273 V N 2.153 122.043 119.914 -0.041 0.000 2.427 273 V HA 0.333 4.453 4.120 -0.001 0.000 0.286 273 V C 1.166 177.226 176.094 -0.056 0.000 1.034 273 V CA -0.346 61.924 62.300 -0.050 0.000 0.893 273 V CB 1.478 33.259 31.823 -0.070 0.000 0.982 273 V HN 0.500 nan 8.190 nan 0.000 0.452 274 S N 2.678 118.351 115.700 -0.045 0.000 2.474 274 S HA -0.148 4.322 4.470 -0.001 0.000 0.235 274 S C 1.141 175.711 174.600 -0.050 0.000 0.997 274 S CA 1.175 59.350 58.200 -0.041 0.000 0.949 274 S CB -0.432 62.751 63.200 -0.028 0.000 0.766 274 S HN 0.922 nan 8.310 nan 0.000 0.517 275 N N 1.006 119.663 118.700 -0.072 0.000 2.235 275 N HA 0.195 4.935 4.740 -0.001 0.000 0.209 275 N C -0.170 175.257 175.510 -0.139 0.000 1.122 275 N CA -0.184 52.816 53.050 -0.083 0.000 0.845 275 N CB 0.106 38.551 38.487 -0.071 0.000 1.004 275 N HN 0.452 nan 8.380 nan 0.000 0.499 276 I N 1.205 121.689 120.570 -0.144 0.000 2.466 276 I HA 0.284 4.454 4.170 -0.001 0.000 0.289 276 I C -0.419 175.648 176.117 -0.083 0.000 1.026 276 I CA -1.171 60.029 61.300 -0.166 0.000 1.078 276 I CB 1.965 39.828 38.000 -0.229 0.000 1.249 276 I HN -0.227 nan 8.210 nan 0.000 0.429 277 I N 9.030 129.569 120.570 -0.052 0.000 2.662 277 I HA 0.029 4.199 4.170 -0.001 0.000 0.285 277 I C -1.760 174.340 176.117 -0.028 0.000 1.161 277 I CA -1.769 59.514 61.300 -0.028 0.000 1.415 277 I CB -0.229 37.765 38.000 -0.010 0.000 1.385 277 I HN 0.302 nan 8.210 nan 0.000 0.552 278 P HA 0.013 nan 4.420 nan 0.000 0.267 278 P C -0.149 177.141 177.300 -0.017 0.000 1.209 278 P CA -0.115 62.970 63.100 -0.025 0.000 0.763 278 P CB 0.890 32.574 31.700 -0.026 0.000 0.816 279 A N 3.274 126.086 122.820 -0.014 0.000 2.178 279 A HA 0.193 4.513 4.320 -0.001 0.000 0.211 279 A C 0.826 178.405 177.584 -0.008 0.000 1.157 279 A CA 0.689 52.722 52.037 -0.007 0.000 0.780 279 A CB -0.230 18.769 19.000 -0.002 0.000 0.828 279 A HN 0.681 nan 8.150 nan 0.000 0.476 280 S N -2.312 113.382 115.700 -0.011 0.000 2.550 280 S HA 0.783 5.252 4.470 -0.001 0.000 0.270 280 S C -0.761 173.830 174.600 -0.015 0.000 1.145 280 S CA -0.071 58.123 58.200 -0.010 0.000 0.852 280 S CB 1.431 64.628 63.200 -0.005 0.000 1.119 280 S HN 1.435 nan 8.310 nan 0.000 0.465 281 A N 1.227 124.037 122.820 -0.017 0.000 2.515 281 A HA 0.896 5.215 4.320 -0.001 0.000 0.298 281 A C -0.636 176.938 177.584 -0.017 0.000 1.059 281 A CA -0.800 51.223 52.037 -0.024 0.000 0.698 281 A CB 1.798 20.773 19.000 -0.042 0.000 1.289 281 A HN 0.898 nan 8.150 nan 0.000 0.404 282 T N 1.893 116.440 114.554 -0.013 0.000 2.861 282 T HA 0.654 5.004 4.350 -0.001 0.000 0.287 282 T C -0.764 173.941 174.700 0.008 0.000 1.003 282 T CA -0.234 61.871 62.100 0.008 0.000 0.977 282 T CB 0.870 69.751 68.868 0.021 0.000 0.996 282 T HN 0.501 nan 8.240 nan 0.000 0.448 283 L N 3.181 124.426 121.223 0.036 0.000 2.370 283 L HA 0.634 4.974 4.340 -0.001 0.000 0.266 283 L C -0.374 176.649 176.870 0.255 0.000 1.002 283 L CA -1.041 53.842 54.840 0.072 0.000 0.818 283 L CB 1.905 43.873 42.059 -0.152 0.000 1.325 283 L HN 0.503 nan 8.230 nan 0.000 0.418 284 N N 1.588 120.483 118.700 0.326 0.000 2.249 284 N HA 0.736 5.476 4.740 -0.001 0.000 0.296 284 N C -1.269 174.404 175.510 0.272 0.000 1.051 284 N CA -0.403 52.814 53.050 0.278 0.000 0.815 284 N CB 2.772 41.350 38.487 0.152 0.000 1.487 284 N HN 0.663 nan 8.380 nan 0.000 0.475 285 A N 0.813 123.636 122.820 0.005 0.000 2.401 285 A HA 0.374 4.694 4.320 -0.001 0.000 0.310 285 A C -1.001 176.383 177.584 -0.334 0.000 1.075 285 A CA -0.750 51.008 52.037 -0.466 0.000 0.746 285 A CB 1.496 19.628 19.000 -1.447 0.000 1.277 285 A HN 0.600 nan 8.150 nan 0.000 0.425 286 D N 1.923 122.103 120.400 -0.367 0.000 2.232 286 D HA 0.475 5.114 4.640 -0.001 0.000 0.242 286 D C -1.162 174.963 176.300 -0.292 0.000 1.093 286 D CA 0.041 53.914 54.000 -0.210 0.000 0.845 286 D CB 1.473 42.202 40.800 -0.118 0.000 1.124 286 D HN 0.174 nan 8.370 nan 0.000 0.467 287 V N 5.123 124.933 119.914 -0.174 0.000 2.444 287 V HA 0.497 4.616 4.120 -0.001 0.000 0.294 287 V C 0.021 176.140 176.094 0.042 0.000 1.022 287 V CA -0.770 61.526 62.300 -0.006 0.000 0.850 287 V CB 1.703 33.646 31.823 0.200 0.000 0.992 287 V HN 0.466 nan 8.190 nan 0.000 0.426 288 R N 3.959 124.512 120.500 0.089 0.000 2.561 288 R HA 0.711 5.051 4.340 -0.001 0.000 0.297 288 R C -1.633 174.756 176.300 0.149 0.000 0.969 288 R CA -0.682 55.427 56.100 0.016 0.000 0.879 288 R CB 2.341 32.602 30.300 -0.065 0.000 1.178 288 R HN 0.817 nan 8.270 nan 0.000 0.445 289 Y N -1.015 119.251 120.300 -0.057 0.000 2.553 289 Y HA 0.708 5.258 4.550 -0.001 0.000 0.347 289 Y C 0.079 175.954 175.900 -0.042 0.000 1.019 289 Y CA -1.233 56.857 58.100 -0.017 0.000 1.032 289 Y CB 1.408 39.894 38.460 0.044 0.000 1.284 289 Y HN 0.517 nan 8.280 nan 0.000 0.466 290 A N 1.353 124.227 122.820 0.091 0.000 1.924 290 A HA 0.274 4.593 4.320 -0.001 0.000 0.211 290 A C 0.716 178.329 177.584 0.048 0.000 1.198 290 A CA 0.265 52.303 52.037 0.002 0.000 0.657 290 A CB 0.002 19.002 19.000 -0.001 0.000 0.852 290 A HN 0.504 nan 8.150 nan 0.000 0.454 291 R N 0.329 120.917 120.500 0.146 0.000 2.562 291 R HA 0.360 4.700 4.340 -0.001 0.000 0.298 291 R C 0.214 176.663 176.300 0.249 0.000 0.961 291 R CA -0.563 55.616 56.100 0.133 0.000 0.881 291 R CB 0.791 31.131 30.300 0.065 0.000 1.159 291 R HN 0.570 nan 8.270 nan 0.000 0.450 292 N N 1.597 120.426 118.700 0.214 0.000 2.223 292 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 292 N C 1.100 176.670 175.510 0.101 0.000 1.016 292 N CA 1.436 54.608 53.050 0.204 0.000 0.863 292 N CB 0.132 38.716 38.487 0.162 0.000 0.983 292 N HN 0.596 nan 8.380 nan 0.000 0.429 293 E N 0.735 120.977 120.200 0.070 0.000 2.150 293 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 293 E C 1.226 177.828 176.600 0.004 0.000 0.985 293 E CA 0.831 57.248 56.400 0.028 0.000 0.814 293 E CB -0.139 29.571 29.700 0.017 0.000 0.752 293 E HN 0.302 nan 8.360 nan 0.000 0.466 294 D N -0.238 120.179 120.400 0.028 0.000 2.178 294 D HA -0.127 4.513 4.640 -0.001 0.000 0.202 294 D C 1.535 177.811 176.300 -0.040 0.000 0.974 294 D CA 0.597 54.603 54.000 0.010 0.000 0.841 294 D CB -0.235 40.603 40.800 0.064 0.000 0.953 294 D HN 0.137 nan 8.370 nan 0.000 0.478 295 F N 2.020 121.796 119.950 -0.291 0.000 2.084 295 F HA -0.153 4.374 4.527 -0.001 0.000 0.296 295 F C 1.738 177.366 175.800 -0.286 0.000 1.111 295 F CA 1.275 58.977 58.000 -0.498 0.000 1.224 295 F CB -0.146 38.161 39.000 -1.156 0.000 0.991 295 F HN -0.220 nan 8.300 nan 0.000 0.471 296 D N 0.631 120.879 120.400 -0.253 0.000 2.123 296 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 296 D C 2.379 178.522 176.300 -0.261 0.000 0.992 296 D CA 1.658 55.497 54.000 -0.269 0.000 0.833 296 D CB -0.779 39.967 40.800 -0.091 0.000 0.954 296 D HN 0.397 nan 8.370 nan 0.000 0.455 297 A N 0.985 123.694 122.820 -0.184 0.000 1.902 297 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 297 A C 2.329 179.794 177.584 -0.198 0.000 1.181 297 A CA 2.260 54.206 52.037 -0.152 0.000 0.623 297 A CB -0.709 18.231 19.000 -0.100 0.000 0.818 297 A HN 0.243 nan 8.150 nan 0.000 0.443 298 A N -0.977 121.694 122.820 -0.247 0.000 1.933 298 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 298 A C 2.140 179.522 177.584 -0.337 0.000 1.175 298 A CA 1.935 53.806 52.037 -0.277 0.000 0.628 298 A CB -0.443 18.411 19.000 -0.242 0.000 0.814 298 A HN 0.423 nan 8.150 nan 0.000 0.444 299 M N -0.220 119.108 119.600 -0.453 0.000 2.200 299 M HA -0.090 4.390 4.480 -0.001 0.000 0.265 299 M C 2.543 178.700 176.300 -0.239 0.000 1.066 299 M CA 1.912 56.974 55.300 -0.397 0.000 1.127 299 M CB -1.419 30.834 32.600 -0.579 0.000 1.379 299 M HN 0.559 nan 8.290 nan 0.000 0.420 300 K N 0.299 120.571 120.400 -0.214 0.000 2.057 300 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 300 K C 2.009 178.538 176.600 -0.119 0.000 1.049 300 K CA 2.188 58.392 56.287 -0.138 0.000 0.931 300 K CB -1.857 30.572 32.500 -0.118 0.000 0.714 300 K HN 0.454 nan 8.250 nan 0.000 0.440 301 T N 0.993 115.462 114.554 -0.142 0.000 2.746 301 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 301 T C 1.935 176.561 174.700 -0.123 0.000 1.039 301 T CA 1.259 63.282 62.100 -0.128 0.000 1.142 301 T CB -0.282 68.494 68.868 -0.154 0.000 0.866 301 T HN 0.305 nan 8.240 nan 0.000 0.444 302 L N 1.518 122.647 121.223 -0.156 0.000 2.042 302 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 302 L C 2.361 179.213 176.870 -0.029 0.000 1.076 302 L CA 1.785 56.564 54.840 -0.101 0.000 0.749 302 L CB -0.588 41.412 42.059 -0.098 0.000 0.893 302 L HN 0.115 nan 8.230 nan 0.000 0.432 303 E N 0.023 120.196 120.200 -0.045 0.000 2.031 303 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 303 E C 2.264 178.854 176.600 -0.016 0.000 0.994 303 E CA 1.678 58.066 56.400 -0.020 0.000 0.800 303 E CB -0.438 29.241 29.700 -0.035 0.000 0.752 303 E HN 0.762 nan 8.360 nan 0.000 0.447 304 E N 1.987 122.168 120.200 -0.032 0.000 2.085 304 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 304 E C 2.018 178.608 176.600 -0.017 0.000 0.994 304 E CA 1.353 57.737 56.400 -0.026 0.000 0.801 304 E CB -0.614 29.064 29.700 -0.036 0.000 0.743 304 E HN 0.100 nan 8.360 nan 0.000 0.453 305 R N -0.692 119.797 120.500 -0.018 0.000 2.153 305 R HA 0.197 4.537 4.340 -0.001 0.000 0.218 305 R C 2.730 179.040 176.300 0.018 0.000 1.072 305 R CA 0.910 57.008 56.100 -0.003 0.000 0.990 305 R CB -0.217 30.077 30.300 -0.009 0.000 0.889 305 R HN 0.454 nan 8.270 nan 0.000 0.452 306 A N 1.042 123.880 122.820 0.030 0.000 1.933 306 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 306 A C 1.861 179.459 177.584 0.023 0.000 1.175 306 A CA 1.099 53.163 52.037 0.045 0.000 0.628 306 A CB -0.097 18.942 19.000 0.064 0.000 0.814 306 A HN 0.150 nan 8.150 nan 0.000 0.444 307 Q N -0.049 119.759 119.800 0.013 0.000 2.451 307 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 307 Q C 0.446 176.447 176.000 0.002 0.000 0.947 307 Q CA 0.471 56.278 55.803 0.006 0.000 0.937 307 Q CB -0.118 28.622 28.738 0.003 0.000 1.025 307 Q HN 0.756 nan 8.270 nan 0.000 0.511 308 Q N 1.262 121.063 119.800 0.002 0.000 3.179 308 Q HA 0.096 4.435 4.340 -0.001 0.000 0.328 308 Q C -0.515 175.484 176.000 -0.002 0.000 1.336 308 Q CA -0.006 55.797 55.803 -0.001 0.000 0.939 308 Q CB -0.117 28.619 28.738 -0.002 0.000 1.658 308 Q HN 0.104 nan 8.270 nan 0.000 0.486 309 K N 0.819 121.217 120.400 -0.003 0.000 2.518 309 K HA -0.105 4.215 4.320 -0.001 0.000 0.276 309 K C 0.980 177.575 176.600 -0.008 0.000 0.974 309 K CA 0.359 56.642 56.287 -0.006 0.000 0.986 309 K CB 0.646 33.144 32.500 -0.005 0.000 0.901 309 K HN 0.179 nan 8.250 nan 0.000 0.497 310 K N 2.610 123.003 120.400 -0.012 0.000 2.186 310 K HA 0.009 4.329 4.320 -0.001 0.000 0.202 310 K C -0.033 176.561 176.600 -0.010 0.000 1.052 310 K CA 0.710 56.990 56.287 -0.012 0.000 0.965 310 K CB 0.302 32.793 32.500 -0.016 0.000 0.746 310 K HN 0.446 nan 8.250 nan 0.000 0.457 311 L N 2.198 123.414 121.223 -0.011 0.000 2.324 311 L HA 0.292 4.632 4.340 -0.001 0.000 0.274 311 L C -2.089 174.777 176.870 -0.007 0.000 1.012 311 L CA -1.992 52.843 54.840 -0.009 0.000 0.859 311 L CB 1.612 43.665 42.059 -0.010 0.000 1.224 311 L HN -0.085 nan 8.230 nan 0.000 0.429 312 P HA -0.194 nan 4.420 nan 0.000 0.217 312 P C 0.842 178.141 177.300 -0.002 0.000 1.151 312 P CA 1.315 64.413 63.100 -0.003 0.000 0.849 312 P CB 0.354 32.052 31.700 -0.003 0.000 0.787 313 E N -1.028 119.170 120.200 -0.002 0.000 2.502 313 E HA 0.143 4.493 4.350 -0.001 0.000 0.194 313 E C 0.649 177.248 176.600 -0.001 0.000 1.062 313 E CA -0.257 56.142 56.400 -0.001 0.000 0.867 313 E CB -0.168 29.532 29.700 -0.001 0.000 0.888 313 E HN 0.192 nan 8.360 nan 0.000 0.510 314 A N 1.425 124.243 122.820 -0.003 0.000 2.354 314 A HA 0.182 4.501 4.320 -0.001 0.000 0.269 314 A C -0.517 177.066 177.584 -0.001 0.000 1.109 314 A CA -0.385 51.650 52.037 -0.004 0.000 0.800 314 A CB 0.524 19.519 19.000 -0.009 0.000 1.045 314 A HN 0.030 nan 8.150 nan 0.000 0.489 315 D N 1.429 121.829 120.400 0.000 0.000 2.349 315 D HA 0.456 5.095 4.640 -0.001 0.000 0.232 315 D C -0.940 175.364 176.300 0.006 0.000 1.071 315 D CA -0.083 53.920 54.000 0.004 0.000 0.832 315 D CB 1.117 41.921 40.800 0.006 0.000 1.086 315 D HN 0.194 nan 8.370 nan 0.000 0.504 316 V N 3.618 123.538 119.914 0.010 0.000 2.370 316 V HA 0.420 4.539 4.120 -0.001 0.000 0.283 316 V C 0.020 176.130 176.094 0.027 0.000 1.023 316 V CA -0.782 61.527 62.300 0.016 0.000 0.857 316 V CB 1.334 33.167 31.823 0.016 0.000 0.985 316 V HN 0.351 nan 8.190 nan 0.000 0.443 317 K N 4.130 124.551 120.400 0.035 0.000 2.323 317 K HA 0.667 4.987 4.320 -0.001 0.000 0.259 317 K C -1.028 175.611 176.600 0.065 0.000 0.947 317 K CA -0.442 55.871 56.287 0.043 0.000 0.819 317 K CB 1.764 34.286 32.500 0.036 0.000 1.109 317 K HN 0.525 nan 8.250 nan 0.000 0.429 318 V N 5.947 125.903 119.914 0.071 0.000 2.370 318 V HA 0.549 4.669 4.120 -0.001 0.000 0.283 318 V C -0.071 176.077 176.094 0.090 0.000 1.023 318 V CA -0.694 61.664 62.300 0.098 0.000 0.857 318 V CB 1.238 33.120 31.823 0.099 0.000 0.985 318 V HN 0.769 nan 8.190 nan 0.000 0.443 319 I N 5.398 126.033 120.570 0.108 0.000 2.389 319 I HA 0.485 4.655 4.170 -0.001 0.000 0.288 319 I C -0.608 175.587 176.117 0.131 0.000 0.999 319 I CA -0.734 60.627 61.300 0.103 0.000 1.129 319 I CB 1.965 40.020 38.000 0.092 0.000 1.288 319 I HN 0.261 nan 8.210 nan 0.000 0.444 320 V N 4.832 124.825 119.914 0.132 0.000 2.417 320 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 320 V C 0.048 176.259 176.094 0.194 0.000 1.024 320 V CA -0.372 62.033 62.300 0.175 0.000 0.861 320 V CB 1.780 33.705 31.823 0.171 0.000 0.985 320 V HN 0.708 nan 8.190 nan 0.000 0.436 321 T N 4.075 118.769 114.554 0.234 0.000 2.842 321 T HA 0.250 4.600 4.350 -0.001 0.000 0.308 321 T C 0.131 174.985 174.700 0.256 0.000 1.041 321 T CA -0.455 61.795 62.100 0.251 0.000 0.964 321 T CB 0.548 69.590 68.868 0.290 0.000 0.972 321 T HN 0.483 nan 8.240 nan 0.000 0.460 322 R N 1.881 122.512 120.500 0.219 0.000 2.389 322 R HA 0.640 4.979 4.340 -0.001 0.000 0.295 322 R C 1.184 177.582 176.300 0.163 0.000 1.075 322 R CA -0.392 55.785 56.100 0.128 0.000 1.005 322 R CB 0.928 31.310 30.300 0.138 0.000 0.987 322 R HN 0.883 nan 8.270 nan 0.000 0.452 323 G N 1.450 110.264 108.800 0.023 0.000 2.829 323 G HA2 0.260 4.219 3.960 -0.001 0.000 0.173 323 G HA3 0.260 4.219 3.960 -0.001 0.000 0.173 323 G C -0.387 174.504 174.900 -0.015 0.000 1.476 323 G CA -0.713 44.424 45.100 0.061 0.000 1.072 323 G HN 0.703 nan 8.290 nan 0.000 0.577 324 R N 0.979 121.405 120.500 -0.123 0.000 2.357 324 R HA 0.368 4.708 4.340 -0.001 0.000 0.296 324 R C -2.549 173.555 176.300 -0.327 0.000 1.052 324 R CA -1.378 54.555 56.100 -0.279 0.000 0.988 324 R CB 1.171 31.244 30.300 -0.379 0.000 1.025 324 R HN 0.247 nan 8.270 nan 0.000 0.469 325 P HA -0.024 nan 4.420 nan 0.000 0.270 325 P C -0.462 176.688 177.300 -0.250 0.000 1.227 325 P CA -0.181 62.803 63.100 -0.193 0.000 0.788 325 P CB 0.502 32.130 31.700 -0.119 0.000 0.926 326 A N 1.258 123.969 122.820 -0.181 0.000 2.386 326 A HA 0.419 4.739 4.320 -0.001 0.000 0.248 326 A C -0.554 177.014 177.584 -0.027 0.000 1.082 326 A CA -0.132 51.787 52.037 -0.197 0.000 0.789 326 A CB -0.427 18.468 19.000 -0.175 0.000 1.025 326 A HN 0.539 nan 8.150 nan 0.000 0.490 327 F N 2.159 122.011 119.950 -0.163 0.000 2.507 327 F HA 0.562 5.089 4.527 -0.000 0.000 0.325 327 F C -0.712 175.039 175.800 -0.083 0.000 1.116 327 F CA -1.122 56.808 58.000 -0.117 0.000 0.930 327 F CB 1.637 40.560 39.000 -0.129 0.000 1.146 327 F HN 0.525 nan 8.300 nan 0.000 0.447 328 N N 4.426 122.529 118.700 -0.996 0.000 2.430 328 N HA 0.383 5.122 4.740 -0.001 0.000 0.290 328 N C 0.249 175.142 175.510 -1.028 0.000 1.063 328 N CA 0.009 52.549 53.050 -0.850 0.000 0.883 328 N CB 2.149 40.417 38.487 -0.365 0.000 1.465 328 N HN 0.796 nan 8.380 nan 0.000 0.493 329 A N 2.024 124.306 122.820 -0.897 0.000 1.865 329 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 329 A C 1.146 178.623 177.584 -0.179 0.000 1.191 329 A CA 1.946 53.733 52.037 -0.417 0.000 0.623 329 A CB -1.030 17.872 19.000 -0.162 0.000 0.826 329 A HN 1.036 nan 8.150 nan 0.000 0.444 330 G N -3.303 105.401 108.800 -0.161 0.000 2.725 330 G HA2 0.139 4.098 3.960 -0.001 0.000 0.220 330 G HA3 0.139 4.098 3.960 -0.001 0.000 0.220 330 G C 0.599 175.475 174.900 -0.041 0.000 1.357 330 G CA 1.046 46.095 45.100 -0.085 0.000 0.866 330 G HN 1.312 nan 8.290 nan 0.000 0.548 331 E N -0.872 119.316 120.200 -0.020 0.000 2.031 331 E HA 0.033 4.383 4.350 -0.001 0.000 0.193 331 E C 3.251 179.861 176.600 0.018 0.000 0.994 331 E CA 2.745 59.143 56.400 -0.003 0.000 0.800 331 E CB -1.176 28.524 29.700 0.002 0.000 0.752 331 E HN 2.183 nan 8.360 nan 0.000 0.447 332 G N 0.561 109.382 108.800 0.035 0.000 2.446 332 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.217 332 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.217 332 G C 1.973 176.925 174.900 0.086 0.000 1.168 332 G CA 1.485 46.630 45.100 0.075 0.000 0.771 332 G HN 0.797 nan 8.290 nan 0.000 0.551 333 G N -0.088 108.754 108.800 0.070 0.000 2.432 333 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 333 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 333 G C 1.805 176.732 174.900 0.046 0.000 1.135 333 G CA 1.515 46.666 45.100 0.085 0.000 0.767 333 G HN 0.491 nan 8.290 nan 0.000 0.550 334 K N 0.242 120.651 120.400 0.015 0.000 2.097 334 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 334 K C 3.010 179.608 176.600 -0.002 0.000 1.050 334 K CA 1.603 57.889 56.287 -0.002 0.000 0.938 334 K CB -0.423 32.068 32.500 -0.014 0.000 0.718 334 K HN 0.355 nan 8.250 nan 0.000 0.442 335 K N 0.672 121.077 120.400 0.009 0.000 2.026 335 K HA 0.075 4.395 4.320 -0.001 0.000 0.208 335 K C 2.307 178.894 176.600 -0.022 0.000 1.048 335 K CA 1.676 57.962 56.287 -0.002 0.000 0.929 335 K CB -0.843 31.670 32.500 0.022 0.000 0.713 335 K HN 0.476 nan 8.250 nan 0.000 0.439 336 L N 0.544 121.764 121.223 -0.006 0.000 2.079 336 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 336 L C 2.418 179.267 176.870 -0.035 0.000 1.081 336 L CA 1.169 55.992 54.840 -0.028 0.000 0.752 336 L CB -0.829 41.230 42.059 -0.001 0.000 0.896 336 L HN 0.080 nan 8.230 nan 0.000 0.433 337 V N -0.328 119.573 119.914 -0.022 0.000 2.358 337 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 337 V C 2.160 178.227 176.094 -0.045 0.000 1.047 337 V CA 1.801 64.083 62.300 -0.030 0.000 1.035 337 V CB -0.500 31.313 31.823 -0.016 0.000 0.658 337 V HN 0.416 nan 8.190 nan 0.000 0.452 338 D N 0.207 120.576 120.400 -0.052 0.000 2.097 338 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 338 D C 2.257 178.480 176.300 -0.128 0.000 0.989 338 D CA 1.329 55.287 54.000 -0.071 0.000 0.827 338 D CB -0.188 40.575 40.800 -0.062 0.000 0.966 338 D HN 0.434 nan 8.370 nan 0.000 0.456 339 K N 0.733 121.035 120.400 -0.164 0.000 2.026 339 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 339 K C 2.217 178.627 176.600 -0.315 0.000 1.048 339 K CA 1.202 57.288 56.287 -0.335 0.000 0.929 339 K CB -0.162 32.201 32.500 -0.227 0.000 0.713 339 K HN 0.017 nan 8.250 nan 0.000 0.439 340 A N 1.202 123.973 122.820 -0.082 0.000 1.892 340 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 340 A C 2.426 180.044 177.584 0.056 0.000 1.188 340 A CA 1.802 53.860 52.037 0.035 0.000 0.631 340 A CB -0.878 18.114 19.000 -0.013 0.000 0.822 340 A HN 0.092 nan 8.150 nan 0.000 0.447 341 V N -0.199 119.715 119.914 0.001 0.000 2.343 341 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 341 V C 3.038 179.177 176.094 0.076 0.000 1.051 341 V CA 2.010 64.340 62.300 0.050 0.000 1.036 341 V CB -1.362 30.467 31.823 0.011 0.000 0.654 341 V HN 0.650 nan 8.190 nan 0.000 0.451 342 A N -0.726 122.068 122.820 -0.043 0.000 1.858 342 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 342 A C 2.099 179.723 177.584 0.066 0.000 1.190 342 A CA 1.955 53.950 52.037 -0.069 0.000 0.617 342 A CB -0.852 18.001 19.000 -0.245 0.000 0.827 342 A HN 0.523 nan 8.150 nan 0.000 0.443 343 Y N -1.973 118.423 120.300 0.159 0.000 2.207 343 Y HA -0.210 4.340 4.550 -0.001 0.000 0.287 343 Y C 2.292 178.413 175.900 0.368 0.000 1.156 343 Y CA 0.968 59.216 58.100 0.247 0.000 1.182 343 Y CB -1.093 37.466 38.460 0.165 0.000 0.979 343 Y HN 0.492 nan 8.280 nan 0.000 0.521 344 Y N 0.460 120.936 120.300 0.293 0.000 2.263 344 Y HA -0.197 4.352 4.550 -0.001 0.000 0.292 344 Y C 2.660 178.644 175.900 0.140 0.000 1.130 344 Y CA 1.619 59.850 58.100 0.218 0.000 1.179 344 Y CB -0.417 38.127 38.460 0.140 0.000 0.998 344 Y HN -0.128 nan 8.280 nan 0.000 0.532 345 K N 0.389 120.900 120.400 0.186 0.000 2.097 345 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 345 K C 1.927 178.523 176.600 -0.007 0.000 1.049 345 K CA 1.852 58.174 56.287 0.059 0.000 0.933 345 K CB -0.381 32.157 32.500 0.063 0.000 0.717 345 K HN 0.641 nan 8.250 nan 0.000 0.442 346 E N -0.596 119.641 120.200 0.063 0.000 2.153 346 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 346 E C 1.743 178.186 176.600 -0.260 0.000 0.988 346 E CA 1.175 57.570 56.400 -0.008 0.000 0.811 346 E CB -0.166 29.661 29.700 0.211 0.000 0.746 346 E HN 0.484 nan 8.360 nan 0.000 0.466 347 A N 0.063 122.707 122.820 -0.294 0.000 2.302 347 A HA 0.331 4.650 4.320 -0.001 0.000 0.219 347 A C 1.491 178.904 177.584 -0.286 0.000 1.243 347 A CA 0.627 52.413 52.037 -0.417 0.000 0.856 347 A CB -0.212 18.624 19.000 -0.274 0.000 0.893 347 A HN 0.303 nan 8.150 nan 0.000 0.491 348 G N -1.753 106.887 108.800 -0.265 0.000 2.136 348 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.242 348 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.242 348 G C 0.571 175.344 174.900 -0.211 0.000 0.989 348 G CA 0.231 45.209 45.100 -0.204 0.000 0.682 348 G HN 1.396 nan 8.290 nan 0.000 0.522 349 G N -1.174 107.405 108.800 -0.368 0.000 2.410 349 G HA2 0.684 4.643 3.960 -0.001 0.000 0.330 349 G HA3 0.684 4.643 3.960 -0.001 0.000 0.330 349 G C -0.261 174.618 174.900 -0.036 0.000 1.142 349 G CA 0.450 45.263 45.100 -0.478 0.000 0.902 349 G HN 0.946 nan 8.290 nan 0.000 0.491 350 T N 1.215 115.874 114.554 0.176 0.000 2.815 350 T HA 0.565 4.914 4.350 -0.001 0.000 0.289 350 T C -0.622 174.241 174.700 0.271 0.000 1.000 350 T CA -0.527 61.694 62.100 0.202 0.000 0.958 350 T CB 0.289 69.216 68.868 0.099 0.000 0.944 350 T HN 0.283 nan 8.240 nan 0.000 0.442 351 L N 4.674 126.031 121.223 0.223 0.000 2.333 351 L HA 0.717 5.056 4.340 -0.001 0.000 0.280 351 L C 0.939 177.839 176.870 0.049 0.000 1.004 351 L CA -0.912 53.985 54.840 0.096 0.000 0.820 351 L CB 1.660 43.723 42.059 0.007 0.000 1.247 351 L HN 0.825 nan 8.230 nan 0.000 0.416 352 G N 2.575 111.393 108.800 0.029 0.000 2.502 352 G HA2 0.589 4.549 3.960 -0.001 0.000 0.305 352 G HA3 0.589 4.549 3.960 -0.001 0.000 0.305 352 G C -1.055 173.847 174.900 0.003 0.000 1.190 352 G CA -0.349 44.762 45.100 0.019 0.000 0.933 352 G HN 0.314 nan 8.290 nan 0.000 0.503 353 V N 1.070 120.984 119.914 0.001 0.000 2.577 353 V HA 0.402 4.522 4.120 -0.001 0.000 0.303 353 V C -0.829 175.262 176.094 -0.005 0.000 1.042 353 V CA -0.870 61.427 62.300 -0.006 0.000 0.872 353 V CB 1.663 33.481 31.823 -0.009 0.000 0.998 353 V HN 0.690 nan 8.190 nan 0.000 0.423 354 E N 2.764 122.961 120.200 -0.005 0.000 2.202 354 E HA 0.532 4.881 4.350 -0.001 0.000 0.272 354 E C 0.963 177.555 176.600 -0.013 0.000 0.951 354 E CA 0.102 56.498 56.400 -0.007 0.000 0.813 354 E CB 2.096 31.793 29.700 -0.004 0.000 1.151 354 E HN 0.773 nan 8.360 nan 0.000 0.398 355 E N 3.522 123.710 120.200 -0.019 0.000 2.028 355 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 355 E C 0.556 177.134 176.600 -0.037 0.000 0.984 355 E CA 1.164 57.546 56.400 -0.031 0.000 0.800 355 E CB 0.043 29.725 29.700 -0.030 0.000 0.758 355 E HN 0.312 nan 8.360 nan 0.000 0.448 356 R N -1.239 119.243 120.500 -0.030 0.000 2.744 356 R HA 0.665 5.004 4.340 -0.001 0.000 0.279 356 R C -1.168 175.117 176.300 -0.025 0.000 0.977 356 R CA -0.523 55.557 56.100 -0.034 0.000 0.906 356 R CB 2.229 32.504 30.300 -0.042 0.000 1.197 356 R HN 0.167 nan 8.270 nan 0.000 0.463 357 T N -0.138 114.401 114.554 -0.025 0.000 2.903 357 T HA 0.320 4.670 4.350 -0.001 0.000 0.299 357 T C 0.915 175.586 174.700 -0.047 0.000 1.093 357 T CA -0.323 61.761 62.100 -0.026 0.000 1.002 357 T CB 2.051 70.913 68.868 -0.011 0.000 1.127 357 T HN 0.724 nan 8.240 nan 0.000 0.488 358 G N 1.345 110.112 108.800 -0.054 0.000 2.637 358 G HA2 0.215 4.174 3.960 -0.001 0.000 0.215 358 G HA3 0.215 4.174 3.960 -0.001 0.000 0.215 358 G C 0.849 175.690 174.900 -0.097 0.000 1.289 358 G CA 0.535 45.590 45.100 -0.075 0.000 0.816 358 G HN 0.923 nan 8.290 nan 0.000 0.580 359 G N 0.331 109.072 108.800 -0.099 0.000 2.378 359 G HA2 0.483 4.443 3.960 -0.001 0.000 0.255 359 G HA3 0.483 4.443 3.960 -0.001 0.000 0.255 359 G C 0.421 175.250 174.900 -0.119 0.000 1.270 359 G CA 0.314 45.342 45.100 -0.121 0.000 0.876 359 G HN 0.530 nan 8.290 nan 0.000 0.521 360 G N 0.371 109.085 108.800 -0.142 0.000 2.562 360 G HA2 0.648 4.608 3.960 -0.001 0.000 0.275 360 G HA3 0.648 4.608 3.960 -0.001 0.000 0.275 360 G C 0.254 175.062 174.900 -0.153 0.000 1.196 360 G CA 0.429 45.435 45.100 -0.157 0.000 0.908 360 G HN 1.093 nan 8.290 nan 0.000 0.524 361 T N -3.206 111.241 114.554 -0.177 0.000 2.647 361 T HA 0.339 4.688 4.350 -0.001 0.000 0.295 361 T C 0.101 174.712 174.700 -0.149 0.000 1.126 361 T CA -0.451 61.565 62.100 -0.139 0.000 1.040 361 T CB 1.350 70.144 68.868 -0.123 0.000 1.472 361 T HN 0.183 nan 8.240 nan 0.000 0.500 362 D N 0.210 120.569 120.400 -0.068 0.000 2.350 362 D HA 0.110 4.750 4.640 -0.001 0.000 0.216 362 D C 2.128 178.376 176.300 -0.087 0.000 0.968 362 D CA 1.119 55.123 54.000 0.007 0.000 0.894 362 D CB -0.492 40.340 40.800 0.053 0.000 0.909 362 D HN 0.671 nan 8.370 nan 0.000 0.520 363 A N 1.067 123.741 122.820 -0.243 0.000 1.933 363 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 363 A C 2.340 179.665 177.584 -0.432 0.000 1.175 363 A CA 1.860 53.635 52.037 -0.438 0.000 0.628 363 A CB -0.534 17.997 19.000 -0.781 0.000 0.814 363 A HN 0.239 nan 8.150 nan 0.000 0.444 364 A N -1.559 121.040 122.820 -0.369 0.000 1.978 364 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 364 A C 2.054 179.512 177.584 -0.210 0.000 1.170 364 A CA 1.659 53.554 52.037 -0.236 0.000 0.636 364 A CB -0.660 18.139 19.000 -0.335 0.000 0.810 364 A HN 0.585 nan 8.150 nan 0.000 0.448 365 Y N -0.605 119.656 120.300 -0.064 0.000 2.269 365 Y HA 0.142 4.692 4.550 -0.001 0.000 0.294 365 Y C 2.897 178.783 175.900 -0.023 0.000 1.120 365 Y CA 0.329 58.406 58.100 -0.039 0.000 1.159 365 Y CB -0.793 37.630 38.460 -0.061 0.000 1.024 365 Y HN 0.288 nan 8.280 nan 0.000 0.532 366 A N 0.197 123.080 122.820 0.105 0.000 1.940 366 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 366 A C 2.397 180.019 177.584 0.062 0.000 1.176 366 A CA 1.805 53.875 52.037 0.054 0.000 0.631 366 A CB -1.193 17.807 19.000 0.001 0.000 0.814 366 A HN 0.378 nan 8.150 nan 0.000 0.446 367 A N -0.324 122.542 122.820 0.076 0.000 2.070 367 A HA 0.018 4.337 4.320 -0.001 0.000 0.220 367 A C 1.986 179.641 177.584 0.119 0.000 1.159 367 A CA 1.248 53.379 52.037 0.157 0.000 0.656 367 A CB -0.585 18.631 19.000 0.361 0.000 0.800 367 A HN 0.506 nan 8.150 nan 0.000 0.453 368 L N 0.474 121.759 121.223 0.104 0.000 2.265 368 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 368 L C 2.699 179.611 176.870 0.069 0.000 1.117 368 L CA 1.302 56.197 54.840 0.091 0.000 0.782 368 L CB -0.453 41.674 42.059 0.114 0.000 0.914 368 L HN 0.593 nan 8.230 nan 0.000 0.441 369 S N -0.695 115.042 115.700 0.062 0.000 2.515 369 S HA 0.031 4.501 4.470 -0.001 0.000 0.231 369 S C 1.709 176.327 174.600 0.031 0.000 0.987 369 S CA 0.566 58.790 58.200 0.040 0.000 0.936 369 S CB 0.077 63.295 63.200 0.030 0.000 0.766 369 S HN 0.556 nan 8.310 nan 0.000 0.528 370 G N 0.869 109.693 108.800 0.041 0.000 2.176 370 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.253 370 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.253 370 G C 0.064 174.976 174.900 0.022 0.000 0.979 370 G CA 0.265 45.383 45.100 0.030 0.000 0.641 370 G HN 0.514 nan 8.290 nan 0.000 0.530 371 K N 0.879 121.290 120.400 0.019 0.000 2.126 371 K HA 0.460 4.779 4.320 -0.001 0.000 0.257 371 K C -2.399 174.227 176.600 0.042 0.000 1.007 371 K CA -1.869 54.415 56.287 -0.005 0.000 0.928 371 K CB 0.403 32.886 32.500 -0.029 0.000 1.013 371 K HN 0.059 nan 8.250 nan 0.000 0.473 372 P HA 0.099 nan 4.420 nan 0.000 0.268 372 P C -0.843 176.552 177.300 0.159 0.000 1.205 372 P CA -0.129 63.054 63.100 0.138 0.000 0.771 372 P CB 0.621 32.458 31.700 0.228 0.000 0.858 373 V N 4.449 124.468 119.914 0.175 0.000 2.841 373 V HA 0.519 4.639 4.120 -0.001 0.000 0.310 373 V C -0.342 175.814 176.094 0.104 0.000 1.090 373 V CA -0.623 61.744 62.300 0.111 0.000 0.930 373 V CB 2.380 34.237 31.823 0.057 0.000 1.014 373 V HN 0.458 nan 8.190 nan 0.000 0.425 374 I N 2.586 123.147 120.570 -0.015 0.000 2.619 374 I HA 0.750 4.920 4.170 -0.001 0.000 0.292 374 I C -0.986 175.023 176.117 -0.179 0.000 1.100 374 I CA -0.282 60.986 61.300 -0.053 0.000 1.043 374 I CB 2.281 40.246 38.000 -0.059 0.000 1.239 374 I HN 0.860 nan 8.210 nan 0.000 0.420 375 E N 3.737 123.826 120.200 -0.184 0.000 2.339 375 E HA 0.614 4.964 4.350 -0.001 0.000 0.262 375 E C -0.527 175.951 176.600 -0.204 0.000 0.934 375 E CA -0.310 55.949 56.400 -0.235 0.000 0.802 375 E CB 1.902 31.445 29.700 -0.261 0.000 1.275 375 E HN 0.530 nan 8.360 nan 0.000 0.427 376 S N 0.765 116.344 115.700 -0.203 0.000 3.808 376 S HA -0.129 4.341 4.470 -0.001 0.000 0.312 376 S C 0.462 174.946 174.600 -0.193 0.000 1.134 376 S CA 0.727 58.832 58.200 -0.159 0.000 0.884 376 S CB -2.002 61.131 63.200 -0.111 0.000 0.918 376 S HN 0.570 nan 8.310 nan 0.000 0.523 377 L N 0.348 121.386 121.223 -0.309 0.000 2.611 377 L HA 0.271 4.610 4.340 -0.001 0.000 0.229 377 L C 1.667 178.544 176.870 0.011 0.000 1.137 377 L CA 0.335 54.993 54.840 -0.303 0.000 0.901 377 L CB -0.355 41.250 42.059 -0.758 0.000 1.098 377 L HN 0.511 nan 8.230 nan 0.000 0.456 378 G N 0.133 108.969 108.800 0.060 0.000 2.553 378 G HA2 0.430 4.390 3.960 -0.001 0.000 0.278 378 G HA3 0.430 4.390 3.960 -0.001 0.000 0.278 378 G C -0.126 174.828 174.900 0.089 0.000 1.349 378 G CA -0.679 44.517 45.100 0.160 0.000 1.037 378 G HN -0.025 nan 8.290 nan 0.000 0.508 379 L N 1.824 123.096 121.223 0.081 0.000 2.397 379 L HA 0.258 4.598 4.340 -0.001 0.000 0.271 379 L C -1.675 175.231 176.870 0.061 0.000 1.148 379 L CA -1.528 53.361 54.840 0.082 0.000 0.825 379 L CB 1.275 43.385 42.059 0.084 0.000 1.117 379 L HN 0.322 nan 8.230 nan 0.000 0.456 380 P HA 0.212 nan 4.420 nan 0.000 0.276 380 P C -0.409 176.968 177.300 0.129 0.000 1.230 380 P CA 0.013 63.177 63.100 0.107 0.000 0.776 380 P CB 1.629 33.405 31.700 0.128 0.000 0.888 381 G N 1.533 110.429 108.800 0.160 0.000 2.815 381 G HA2 0.680 4.640 3.960 -0.001 0.000 0.305 381 G HA3 0.680 4.640 3.960 -0.001 0.000 0.305 381 G C -2.198 172.783 174.900 0.136 0.000 1.277 381 G CA -0.596 44.574 45.100 0.118 0.000 0.795 381 G HN 0.477 nan 8.290 nan 0.000 0.528 382 F N -1.708 118.009 119.950 -0.388 0.000 2.693 382 F HA 0.536 5.062 4.527 -0.001 0.000 0.309 382 F C 0.773 176.309 175.800 -0.440 0.000 1.129 382 F CA 0.774 58.469 58.000 -0.508 0.000 0.948 382 F CB 1.672 40.234 39.000 -0.731 0.000 1.315 382 F HN 1.739 nan 8.300 nan 0.000 0.447 383 G N 2.124 110.140 108.800 -1.308 0.000 2.225 383 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.254 383 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.254 383 G C -0.164 174.521 174.900 -0.360 0.000 0.988 383 G CA 0.203 44.844 45.100 -0.765 0.000 0.625 383 G HN 1.422 nan 8.290 nan 0.000 0.527 384 Y N -0.565 119.635 120.300 -0.168 0.000 2.497 384 Y HA 0.515 5.064 4.550 -0.001 0.000 0.334 384 Y C 1.212 177.129 175.900 0.028 0.000 1.199 384 Y CA -0.291 57.801 58.100 -0.012 0.000 1.425 384 Y CB 0.113 38.624 38.460 0.085 0.000 1.291 384 Y HN 0.479 nan 8.280 nan 0.000 0.562 385 H N 0.474 119.527 119.070 -0.028 0.000 2.826 385 H HA -0.160 4.396 4.556 -0.000 0.000 0.306 385 H C -0.206 175.020 175.328 -0.170 0.000 1.235 385 H CA 0.940 56.927 56.048 -0.101 0.000 1.150 385 H CB -1.356 28.384 29.762 -0.037 0.000 1.409 385 H HN 0.921 nan 8.280 nan 0.000 0.420 386 S N -1.450 114.184 115.700 -0.111 0.000 2.672 386 S HA 0.321 4.791 4.470 -0.001 0.000 0.271 386 S C 0.170 174.725 174.600 -0.075 0.000 1.171 386 S CA -0.701 57.428 58.200 -0.118 0.000 0.817 386 S CB 2.010 65.084 63.200 -0.211 0.000 1.150 386 S HN -0.044 nan 8.310 nan 0.000 0.478 387 D N 0.663 121.037 120.400 -0.042 0.000 2.339 387 D HA 0.209 4.848 4.640 -0.001 0.000 0.217 387 D C 0.094 176.422 176.300 0.046 0.000 1.050 387 D CA 0.310 54.314 54.000 0.006 0.000 0.856 387 D CB 0.211 41.016 40.800 0.009 0.000 0.922 387 D HN 0.302 nan 8.370 nan 0.000 0.518 388 K N 0.361 120.780 120.400 0.032 0.000 2.126 388 K HA 0.649 4.969 4.320 -0.001 0.000 0.257 388 K C 0.261 176.960 176.600 0.165 0.000 1.007 388 K CA -0.743 55.611 56.287 0.112 0.000 0.928 388 K CB 1.349 33.931 32.500 0.135 0.000 1.013 388 K HN 0.148 nan 8.250 nan 0.000 0.473 389 A N 1.273 124.253 122.820 0.266 0.000 2.520 389 A HA 0.122 4.442 4.320 -0.001 0.000 0.245 389 A C 0.317 178.137 177.584 0.393 0.000 1.072 389 A CA 0.070 52.311 52.037 0.339 0.000 0.761 389 A CB -0.240 18.997 19.000 0.394 0.000 1.004 389 A HN 0.812 nan 8.150 nan 0.000 0.499 390 E N 1.412 121.795 120.200 0.305 0.000 2.283 390 E HA 0.516 4.866 4.350 -0.001 0.000 0.278 390 E C -1.134 175.582 176.600 0.192 0.000 1.027 390 E CA -0.304 56.215 56.400 0.198 0.000 0.843 390 E CB 0.579 30.414 29.700 0.224 0.000 1.062 390 E HN 0.668 nan 8.360 nan 0.000 0.401 391 Y N 0.652 120.979 120.300 0.045 0.000 2.670 391 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 391 Y C -1.476 174.400 175.900 -0.040 0.000 1.185 391 Y CA -1.238 56.745 58.100 -0.194 0.000 1.053 391 Y CB 0.539 38.512 38.460 -0.812 0.000 1.298 391 Y HN 0.193 nan 8.280 nan 0.000 0.459 392 V N -1.084 118.964 119.914 0.224 0.000 2.960 392 V HA 0.563 4.683 4.120 -0.001 0.000 0.315 392 V C -1.091 175.140 176.094 0.228 0.000 1.087 392 V CA -0.784 61.631 62.300 0.192 0.000 0.982 392 V CB 1.896 33.789 31.823 0.116 0.000 1.039 392 V HN 0.859 nan 8.190 nan 0.000 0.437 393 D N 1.510 122.025 120.400 0.191 0.000 2.393 393 D HA 0.371 5.010 4.640 -0.001 0.000 0.232 393 D C 1.041 177.392 176.300 0.085 0.000 1.192 393 D CA -0.105 53.976 54.000 0.135 0.000 0.882 393 D CB 0.774 41.660 40.800 0.144 0.000 1.038 393 D HN 0.558 nan 8.370 nan 0.000 0.499 394 I N 2.061 122.660 120.570 0.047 0.000 2.208 394 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 394 I C 2.210 178.345 176.117 0.029 0.000 1.097 394 I CA 1.158 62.478 61.300 0.034 0.000 1.363 394 I CB -0.227 37.781 38.000 0.013 0.000 1.051 394 I HN 0.408 nan 8.210 nan 0.000 0.413 395 S N 1.011 116.727 115.700 0.027 0.000 2.500 395 S HA -0.055 4.414 4.470 -0.001 0.000 0.239 395 S C 1.870 176.491 174.600 0.036 0.000 0.989 395 S CA 0.792 59.006 58.200 0.023 0.000 0.951 395 S CB -0.322 62.890 63.200 0.020 0.000 0.759 395 S HN 0.430 nan 8.310 nan 0.000 0.523 396 A N 0.913 123.772 122.820 0.065 0.000 2.275 396 A HA 0.439 4.758 4.320 -0.001 0.000 0.212 396 A C 1.822 179.465 177.584 0.098 0.000 1.201 396 A CA -0.083 52.015 52.037 0.101 0.000 0.843 396 A CB -0.580 18.516 19.000 0.159 0.000 0.873 396 A HN 0.537 nan 8.150 nan 0.000 0.492 397 I N 0.457 121.060 120.570 0.056 0.000 2.118 397 I HA -0.211 3.958 4.170 -0.001 0.000 0.241 397 I C -0.515 175.609 176.117 0.012 0.000 1.070 397 I CA 1.649 62.971 61.300 0.038 0.000 1.327 397 I CB -1.194 36.807 38.000 0.001 0.000 1.034 397 I HN 0.195 nan 8.210 nan 0.000 0.405 398 P HA -0.197 nan 4.420 nan 0.000 0.214 398 P C 1.304 178.556 177.300 -0.079 0.000 1.163 398 P CA 1.652 64.651 63.100 -0.169 0.000 0.883 398 P CB -0.212 31.285 31.700 -0.340 0.000 0.788 399 R N -0.773 119.722 120.500 -0.008 0.000 2.120 399 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 399 R C 2.093 178.582 176.300 0.315 0.000 1.123 399 R CA 1.032 57.185 56.100 0.089 0.000 0.975 399 R CB -0.739 29.463 30.300 -0.163 0.000 0.866 399 R HN 0.053 nan 8.270 nan 0.000 0.446 400 R N 1.294 121.980 120.500 0.310 0.000 2.066 400 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 400 R C 2.404 178.855 176.300 0.252 0.000 1.131 400 R CA 1.149 57.453 56.100 0.339 0.000 0.955 400 R CB -0.684 29.761 30.300 0.242 0.000 0.851 400 R HN 0.329 nan 8.270 nan 0.000 0.432 401 L N -0.504 120.822 121.223 0.171 0.000 2.083 401 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 401 L C 2.441 179.385 176.870 0.123 0.000 1.083 401 L CA 1.316 56.229 54.840 0.122 0.000 0.752 401 L CB -0.610 41.484 42.059 0.058 0.000 0.899 401 L HN 0.140 nan 8.230 nan 0.000 0.433 402 Y N 0.551 120.873 120.300 0.038 0.000 2.089 402 Y HA -0.359 4.191 4.550 -0.001 0.000 0.282 402 Y C 2.796 178.738 175.900 0.071 0.000 1.139 402 Y CA 2.131 60.256 58.100 0.041 0.000 1.123 402 Y CB -0.182 38.337 38.460 0.098 0.000 0.980 402 Y HN 0.047 nan 8.280 nan 0.000 0.493 403 M N 0.002 119.798 119.600 0.327 0.000 2.108 403 M HA -0.230 4.250 4.480 -0.001 0.000 0.261 403 M C 2.226 178.576 176.300 0.082 0.000 1.066 403 M CA 2.282 57.742 55.300 0.268 0.000 1.107 403 M CB -0.370 32.502 32.600 0.452 0.000 1.356 403 M HN 0.398 nan 8.290 nan 0.000 0.406 404 A N 0.369 123.256 122.820 0.112 0.000 1.858 404 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 404 A C 2.367 179.952 177.584 0.002 0.000 1.190 404 A CA 2.182 54.287 52.037 0.113 0.000 0.617 404 A CB -1.397 17.734 19.000 0.219 0.000 0.827 404 A HN 0.696 nan 8.150 nan 0.000 0.443 405 A N -0.476 122.303 122.820 -0.068 0.000 1.883 405 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 405 A C 2.243 179.672 177.584 -0.258 0.000 1.186 405 A CA 1.650 53.602 52.037 -0.142 0.000 0.624 405 A CB -0.520 18.379 19.000 -0.169 0.000 0.822 405 A HN 0.437 nan 8.150 nan 0.000 0.444 406 R N -0.636 119.585 120.500 -0.464 0.000 2.096 406 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 406 R C 2.142 178.092 176.300 -0.584 0.000 1.127 406 R CA 1.166 56.824 56.100 -0.737 0.000 0.968 406 R CB -0.944 28.565 30.300 -1.317 0.000 0.861 406 R HN 0.587 nan 8.270 nan 0.000 0.440 407 L N 0.377 121.427 121.223 -0.289 0.000 2.017 407 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 407 L C 2.470 179.300 176.870 -0.066 0.000 1.073 407 L CA 1.210 56.028 54.840 -0.038 0.000 0.745 407 L CB -0.336 41.749 42.059 0.043 0.000 0.894 407 L HN 0.109 nan 8.230 nan 0.000 0.432 408 I N -0.773 119.759 120.570 -0.063 0.000 2.163 408 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 408 I C 2.605 178.702 176.117 -0.033 0.000 1.085 408 I CA 1.516 62.790 61.300 -0.042 0.000 1.347 408 I CB -0.230 37.747 38.000 -0.038 0.000 1.044 408 I HN 0.296 nan 8.210 nan 0.000 0.408 409 M N -0.059 119.504 119.600 -0.061 0.000 2.067 409 M HA -0.240 4.239 4.480 -0.001 0.000 0.260 409 M C 2.134 178.427 176.300 -0.012 0.000 1.069 409 M CA 1.887 57.172 55.300 -0.025 0.000 1.117 409 M CB -0.678 31.873 32.600 -0.082 0.000 1.334 409 M HN 0.249 nan 8.290 nan 0.000 0.407 410 D N 1.004 121.375 120.400 -0.048 0.000 2.108 410 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 410 D C 1.915 178.216 176.300 0.002 0.000 0.995 410 D CA 1.687 55.694 54.000 0.011 0.000 0.834 410 D CB -0.316 40.545 40.800 0.102 0.000 0.967 410 D HN 0.307 nan 8.370 nan 0.000 0.446 411 L N -0.071 121.115 121.223 -0.061 0.000 2.131 411 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 411 L C 2.651 179.556 176.870 0.060 0.000 1.092 411 L CA 1.180 55.939 54.840 -0.135 0.000 0.759 411 L CB -0.723 41.108 42.059 -0.381 0.000 0.903 411 L HN 0.159 nan 8.230 nan 0.000 0.435 412 G N -0.268 108.584 108.800 0.087 0.000 2.422 412 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.218 412 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.218 412 G C 0.991 175.992 174.900 0.169 0.000 1.146 412 G CA 0.697 45.905 45.100 0.180 0.000 0.769 412 G HN 0.455 nan 8.290 nan 0.000 0.547 413 A N 0.088 122.977 122.820 0.114 0.000 2.710 413 A HA 0.716 5.035 4.320 -0.001 0.000 0.253 413 A C 1.379 179.017 177.584 0.090 0.000 1.658 413 A CA 0.274 52.363 52.037 0.086 0.000 0.851 413 A CB -0.635 18.401 19.000 0.060 0.000 1.658 413 A HN 0.744 nan 8.150 nan 0.000 0.585 414 G N 0.000 108.842 108.800 0.071 0.000 5.446 414 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 414 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 414 G CA 0.000 45.145 45.100 0.074 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925