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 1ofb_1_A DATA FIRST_RESID 21 DATA SEQUENCE EDVRILGYDP LASPALLQVQ IPATPTSLET AKRGRREAID IITGKDDRVL DATA SEQUENCE VIVGPCSIHD LEAAQEYALR LKKLSDELKG DLSIIMRAYL EKPRTTVGWK DATA SEQUENCE GLINDPDVNN TFNINKGLQS ARQLFVNLTN IGLPIGSEML DTISPQYLAD DATA SEQUENCE LVSFGAIGAR TTESQLHREL ASGLSFPVGF KNGTDGTLNV AVDACQAAAH DATA SEQUENCE SHHFMGVTKH GVAAITTTKG NEHCFVILRG GKKGTNYDAK SVAEAKAQLP DATA SEQUENCE AGSNGLMIDY SHGNSNKDFR NQPKVNDVVC EQIANGENAI TGVMIESNIN DATA SEQUENCE EGNQGIPXXX XAGLKYGVSI TDACIGWETT EDVLRKLAAA VRQRREVNK 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.612 176.600 0.019 0.000 1.382 21 E CA 0.000 56.411 56.400 0.018 0.000 0.976 21 E CB 0.000 29.715 29.700 0.025 0.000 0.812 22 D N -1.050 119.364 120.400 0.022 0.000 3.067 22 D HA -0.218 4.422 4.640 0.000 0.000 0.216 22 D C 1.616 177.907 176.300 -0.015 0.000 1.162 22 D CA 2.204 56.210 54.000 0.010 0.000 0.960 22 D CB -2.282 38.542 40.800 0.041 0.000 1.129 22 D HN 1.708 nan 8.370 nan 0.000 0.408 23 V N -0.738 119.170 119.914 -0.011 0.000 2.720 23 V HA -0.111 4.009 4.120 0.000 0.000 0.256 23 V C 2.202 178.277 176.094 -0.031 0.000 1.082 23 V CA 2.585 64.874 62.300 -0.018 0.000 1.101 23 V CB -0.268 31.549 31.823 -0.011 0.000 0.693 23 V HN 0.755 nan 8.190 nan 0.000 0.479 24 R N -0.707 119.771 120.500 -0.036 0.000 2.432 24 R HA 0.273 4.613 4.340 0.000 0.000 0.260 24 R C -0.250 176.002 176.300 -0.080 0.000 0.935 24 R CA -0.248 55.822 56.100 -0.050 0.000 1.080 24 R CB 0.518 30.795 30.300 -0.039 0.000 1.155 24 R HN 0.293 nan 8.270 nan 0.000 0.531 25 I N 2.058 122.568 120.570 -0.100 0.000 2.301 25 I HA 0.044 4.214 4.170 0.000 0.000 0.292 25 I C 1.337 177.339 176.117 -0.192 0.000 1.046 25 I CA -0.042 61.146 61.300 -0.187 0.000 1.282 25 I CB 1.039 38.897 38.000 -0.238 0.000 1.409 25 I HN 0.109 nan 8.210 nan 0.000 0.484 26 L N 5.460 126.569 121.223 -0.191 0.000 2.313 26 L HA 0.196 4.536 4.340 0.000 0.000 0.214 26 L C 1.074 177.847 176.870 -0.161 0.000 1.119 26 L CA 0.463 55.217 54.840 -0.143 0.000 0.809 26 L CB 0.024 42.016 42.059 -0.112 0.000 0.933 26 L HN 0.841 nan 8.230 nan 0.000 0.449 27 G N -2.344 106.293 108.800 -0.271 0.000 2.325 27 G HA2 0.278 4.238 3.960 0.000 0.000 0.297 27 G HA3 0.278 4.238 3.960 0.000 0.000 0.297 27 G C -2.099 172.550 174.900 -0.419 0.000 1.448 27 G CA -0.720 44.226 45.100 -0.257 0.000 0.838 27 G HN -0.216 nan 8.290 nan 0.000 0.579 28 Y N 0.433 120.729 120.300 -0.008 0.000 2.364 28 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 28 Y C -0.036 175.864 175.900 -0.001 0.000 0.975 28 Y CA -0.710 57.386 58.100 -0.006 0.000 1.089 28 Y CB 2.395 40.854 38.460 -0.002 0.000 1.192 28 Y HN 0.339 nan 8.280 nan 0.000 0.454 29 D N 4.240 124.731 120.400 0.151 0.000 2.252 29 D HA 0.317 4.957 4.640 0.000 0.000 0.245 29 D C -2.342 174.011 176.300 0.088 0.000 1.009 29 D CA -1.283 52.772 54.000 0.091 0.000 0.870 29 D CB 2.001 42.835 40.800 0.056 0.000 1.251 29 D HN 0.357 nan 8.370 nan 0.000 0.460 30 P HA 0.255 nan 4.420 nan 0.000 0.275 30 P C -0.967 176.362 177.300 0.049 0.000 1.228 30 P CA -0.538 62.592 63.100 0.051 0.000 0.786 30 P CB 1.110 32.833 31.700 0.037 0.000 0.927 31 L N 1.938 123.194 121.223 0.055 0.000 2.386 31 L HA 0.641 4.981 4.340 0.000 0.000 0.271 31 L C -0.298 176.627 176.870 0.091 0.000 0.993 31 L CA -0.955 53.925 54.840 0.067 0.000 0.819 31 L CB 1.655 43.763 42.059 0.082 0.000 1.294 31 L HN 0.599 nan 8.230 nan 0.000 0.414 32 A N 2.915 125.798 122.820 0.104 0.000 2.498 32 A HA 0.470 4.790 4.320 0.000 0.000 0.239 32 A C 0.444 178.170 177.584 0.236 0.000 1.068 32 A CA 0.436 52.554 52.037 0.136 0.000 0.766 32 A CB -0.269 18.810 19.000 0.132 0.000 1.003 32 A HN 0.968 nan 8.150 nan 0.000 0.497 33 S N 2.459 118.233 115.700 0.123 0.000 2.603 33 S HA 0.364 4.834 4.470 0.000 0.000 0.268 33 S C -1.892 172.652 174.600 -0.092 0.000 1.317 33 S CA -0.753 57.470 58.200 0.039 0.000 1.012 33 S CB 0.601 63.799 63.200 -0.003 0.000 0.926 33 S HN 0.445 nan 8.310 nan 0.000 0.539 34 P HA -0.089 nan 4.420 nan 0.000 0.215 34 P C 1.658 178.833 177.300 -0.208 0.000 1.157 34 P CA 2.102 64.754 63.100 -0.747 0.000 0.874 34 P CB -0.302 30.955 31.700 -0.740 0.000 0.790 35 A N -0.826 121.943 122.820 -0.086 0.000 1.940 35 A HA -0.197 4.123 4.320 0.000 0.000 0.219 35 A C 2.167 179.764 177.584 0.022 0.000 1.176 35 A CA 1.655 53.702 52.037 0.016 0.000 0.631 35 A CB -1.679 17.413 19.000 0.153 0.000 0.814 35 A HN 0.187 nan 8.150 nan 0.000 0.446 36 L N -0.804 120.429 121.223 0.017 0.000 2.056 36 L HA -0.016 4.324 4.340 0.000 0.000 0.207 36 L C 2.163 179.062 176.870 0.049 0.000 1.078 36 L CA 1.453 56.309 54.840 0.026 0.000 0.749 36 L CB -0.287 41.786 42.059 0.022 0.000 0.901 36 L HN 0.379 nan 8.230 nan 0.000 0.433 37 L N -0.866 120.406 121.223 0.082 0.000 2.141 37 L HA -0.184 4.156 4.340 0.000 0.000 0.209 37 L C 2.488 179.406 176.870 0.078 0.000 1.094 37 L CA 1.366 56.272 54.840 0.110 0.000 0.763 37 L CB -0.337 41.859 42.059 0.228 0.000 0.908 37 L HN 0.503 nan 8.230 nan 0.000 0.437 38 Q N -1.136 118.698 119.800 0.056 0.000 2.170 38 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 38 Q C 2.141 178.166 176.000 0.041 0.000 0.976 38 Q CA 1.344 57.174 55.803 0.046 0.000 0.858 38 Q CB 0.067 28.821 28.738 0.028 0.000 0.907 38 Q HN 0.396 nan 8.270 nan 0.000 0.433 39 V N 0.720 120.656 119.914 0.037 0.000 2.407 39 V HA -0.209 3.911 4.120 0.000 0.000 0.245 39 V C 2.018 178.130 176.094 0.031 0.000 1.041 39 V CA 1.509 63.827 62.300 0.031 0.000 1.040 39 V CB -0.344 31.495 31.823 0.027 0.000 0.671 39 V HN 0.346 nan 8.190 nan 0.000 0.455 40 Q N -0.249 119.572 119.800 0.035 0.000 2.167 40 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 40 Q C 0.481 176.501 176.000 0.033 0.000 0.970 40 Q CA 1.071 56.893 55.803 0.032 0.000 0.855 40 Q CB 0.144 28.902 28.738 0.034 0.000 0.911 40 Q HN 0.526 nan 8.270 nan 0.000 0.438 41 I N 2.062 122.656 120.570 0.041 0.000 2.750 41 I HA 0.244 4.414 4.170 0.000 0.000 0.279 41 I C -2.419 173.726 176.117 0.046 0.000 1.206 41 I CA -2.167 59.158 61.300 0.041 0.000 1.101 41 I CB 1.245 39.270 38.000 0.042 0.000 1.431 41 I HN -0.137 nan 8.210 nan 0.000 0.551 42 P HA 0.181 nan 4.420 nan 0.000 0.275 42 P C -0.149 177.178 177.300 0.045 0.000 1.227 42 P CA -0.179 62.945 63.100 0.040 0.000 0.781 42 P CB 1.082 32.801 31.700 0.032 0.000 0.906 43 A N 2.884 125.734 122.820 0.049 0.000 2.440 43 A HA 0.437 4.757 4.320 0.000 0.000 0.251 43 A C 0.871 178.478 177.584 0.038 0.000 1.089 43 A CA -0.085 51.982 52.037 0.050 0.000 0.779 43 A CB -0.576 18.456 19.000 0.054 0.000 1.022 43 A HN 0.651 nan 8.150 nan 0.000 0.492 44 T N 0.759 115.334 114.554 0.035 0.000 2.868 44 T HA 0.352 4.702 4.350 0.000 0.000 0.292 44 T C -1.792 172.923 174.700 0.025 0.000 1.028 44 T CA -1.165 60.951 62.100 0.027 0.000 1.059 44 T CB 0.521 69.403 68.868 0.024 0.000 0.991 44 T HN 0.348 nan 8.240 nan 0.000 0.531 45 P HA -0.112 nan 4.420 nan 0.000 0.216 45 P C 1.658 178.968 177.300 0.017 0.000 1.154 45 P CA 1.275 64.386 63.100 0.018 0.000 0.865 45 P CB -0.266 31.443 31.700 0.015 0.000 0.789 46 T N -1.148 113.415 114.554 0.015 0.000 2.746 46 T HA -0.109 4.241 4.350 0.000 0.000 0.267 46 T C 1.992 176.700 174.700 0.013 0.000 1.039 46 T CA 1.669 63.776 62.100 0.012 0.000 1.142 46 T CB -0.840 68.034 68.868 0.011 0.000 0.866 46 T HN 0.100 nan 8.240 nan 0.000 0.444 47 S N 1.182 116.893 115.700 0.018 0.000 2.365 47 S HA -0.072 4.398 4.470 0.000 0.000 0.225 47 S C 1.917 176.528 174.600 0.018 0.000 1.039 47 S CA 0.913 59.126 58.200 0.020 0.000 1.033 47 S CB -0.392 62.829 63.200 0.035 0.000 0.887 47 S HN 0.183 nan 8.310 nan 0.000 0.447 48 L N 1.328 122.565 121.223 0.024 0.000 2.093 48 L HA 0.038 4.378 4.340 0.000 0.000 0.208 48 L C 2.441 179.323 176.870 0.021 0.000 1.085 48 L CA 1.568 56.424 54.840 0.026 0.000 0.755 48 L CB -1.388 40.689 42.059 0.030 0.000 0.904 48 L HN 0.259 nan 8.230 nan 0.000 0.435 49 E N -0.626 119.584 120.200 0.016 0.000 2.107 49 E HA -0.143 4.207 4.350 0.000 0.000 0.191 49 E C 2.078 178.683 176.600 0.009 0.000 0.982 49 E CA 1.547 57.955 56.400 0.014 0.000 0.809 49 E CB -0.071 29.636 29.700 0.011 0.000 0.756 49 E HN 0.330 nan 8.360 nan 0.000 0.459 50 T N 0.095 114.651 114.554 0.004 0.000 2.746 50 T HA -0.102 4.249 4.350 0.000 0.000 0.267 50 T C 1.767 176.461 174.700 -0.011 0.000 1.039 50 T CA 1.485 63.582 62.100 -0.005 0.000 1.142 50 T CB -0.473 68.390 68.868 -0.009 0.000 0.866 50 T HN 0.348 nan 8.240 nan 0.000 0.444 51 A N 1.647 124.460 122.820 -0.011 0.000 1.902 51 A HA -0.111 4.209 4.320 0.000 0.000 0.217 51 A C 2.260 179.849 177.584 0.008 0.000 1.181 51 A CA 1.513 53.539 52.037 -0.020 0.000 0.623 51 A CB -0.393 18.599 19.000 -0.015 0.000 0.818 51 A HN 0.431 nan 8.150 nan 0.000 0.443 52 K N -0.932 119.481 120.400 0.023 0.000 2.097 52 K HA -0.124 4.196 4.320 0.000 0.000 0.205 52 K C 2.372 178.987 176.600 0.026 0.000 1.050 52 K CA 1.353 57.661 56.287 0.036 0.000 0.938 52 K CB -0.157 32.364 32.500 0.035 0.000 0.718 52 K HN 0.459 nan 8.250 nan 0.000 0.442 53 R N 0.603 121.111 120.500 0.013 0.000 2.081 53 R HA -0.120 4.220 4.340 0.000 0.000 0.235 53 R C 2.313 178.615 176.300 0.002 0.000 1.131 53 R CA 1.678 57.781 56.100 0.006 0.000 0.960 53 R CB -0.443 29.857 30.300 0.001 0.000 0.856 53 R HN 0.283 nan 8.270 nan 0.000 0.436 54 G N 0.421 109.220 108.800 -0.000 0.000 2.422 54 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 54 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 54 G C 1.354 176.264 174.900 0.017 0.000 1.146 54 G CA 0.640 45.738 45.100 -0.003 0.000 0.769 54 G HN 0.330 nan 8.290 nan 0.000 0.547 55 R N -0.120 120.402 120.500 0.037 0.000 2.066 55 R HA 0.079 4.419 4.340 0.000 0.000 0.232 55 R C 2.771 179.085 176.300 0.024 0.000 1.131 55 R CA 0.879 57.021 56.100 0.071 0.000 0.955 55 R CB -0.331 30.040 30.300 0.118 0.000 0.851 55 R HN 0.226 nan 8.270 nan 0.000 0.432 56 R N 1.108 121.616 120.500 0.012 0.000 2.097 56 R HA -0.184 4.156 4.340 0.000 0.000 0.236 56 R C 2.231 178.512 176.300 -0.031 0.000 1.135 56 R CA 1.924 58.018 56.100 -0.010 0.000 0.934 56 R CB -0.271 30.030 30.300 0.001 0.000 0.846 56 R HN 0.384 nan 8.270 nan 0.000 0.431 57 E N 0.058 120.244 120.200 -0.024 0.000 2.085 57 E HA -0.207 4.144 4.350 0.000 0.000 0.194 57 E C 2.027 178.594 176.600 -0.056 0.000 0.994 57 E CA 1.261 57.639 56.400 -0.037 0.000 0.801 57 E CB -0.144 29.538 29.700 -0.031 0.000 0.743 57 E HN 0.386 nan 8.360 nan 0.000 0.453 58 A N 1.207 123.999 122.820 -0.046 0.000 1.873 58 A HA -0.165 4.155 4.320 0.000 0.000 0.215 58 A C 2.201 179.724 177.584 -0.103 0.000 1.186 58 A CA 1.059 53.058 52.037 -0.063 0.000 0.616 58 A CB -0.618 18.390 19.000 0.013 0.000 0.823 58 A HN 0.124 nan 8.150 nan 0.000 0.442 59 I N 0.171 120.666 120.570 -0.125 0.000 2.118 59 I HA -0.310 3.860 4.170 0.000 0.000 0.241 59 I C 1.938 177.957 176.117 -0.163 0.000 1.070 59 I CA 1.787 62.932 61.300 -0.258 0.000 1.327 59 I CB -0.479 37.286 38.000 -0.393 0.000 1.034 59 I HN 0.251 nan 8.210 nan 0.000 0.405 60 D N 0.632 120.969 120.400 -0.106 0.000 2.149 60 D HA -0.140 4.500 4.640 0.000 0.000 0.198 60 D C 2.214 178.472 176.300 -0.071 0.000 0.990 60 D CA 1.392 55.350 54.000 -0.069 0.000 0.839 60 D CB -0.146 40.625 40.800 -0.047 0.000 0.948 60 D HN 0.372 nan 8.370 nan 0.000 0.460 61 I N 0.964 121.479 120.570 -0.093 0.000 2.277 61 I HA -0.141 4.030 4.170 0.000 0.000 0.243 61 I C 2.409 178.450 176.117 -0.127 0.000 1.094 61 I CA 0.554 61.792 61.300 -0.103 0.000 1.393 61 I CB -0.187 37.743 38.000 -0.117 0.000 1.078 61 I HN -0.003 nan 8.210 nan 0.000 0.417 62 I N -1.005 119.461 120.570 -0.173 0.000 2.830 62 I HA -0.122 4.048 4.170 0.000 0.000 0.263 62 I C 1.962 178.040 176.117 -0.065 0.000 1.230 62 I CA 1.489 62.677 61.300 -0.187 0.000 1.480 62 I CB -0.750 37.065 38.000 -0.308 0.000 1.095 62 I HN 0.217 nan 8.210 nan 0.000 0.455 63 T N -2.374 112.157 114.554 -0.039 0.000 3.122 63 T HA 0.472 4.822 4.350 0.000 0.000 0.250 63 T C 1.451 176.153 174.700 0.003 0.000 1.067 63 T CA 0.237 62.345 62.100 0.014 0.000 0.966 63 T CB 0.231 69.123 68.868 0.041 0.000 1.002 63 T HN 0.690 nan 8.240 nan 0.000 0.542 64 G N 1.791 110.580 108.800 -0.019 0.000 2.143 64 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 64 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 64 G C 0.768 175.662 174.900 -0.010 0.000 0.981 64 G CA 0.440 45.533 45.100 -0.013 0.000 0.665 64 G HN 0.561 nan 8.290 nan 0.000 0.528 65 K N -0.483 119.909 120.400 -0.014 0.000 2.228 65 K HA 0.101 4.421 4.320 0.000 0.000 0.202 65 K C 0.631 177.222 176.600 -0.016 0.000 1.051 65 K CA 0.955 57.235 56.287 -0.011 0.000 0.960 65 K CB 0.165 32.659 32.500 -0.010 0.000 0.743 65 K HN 0.396 nan 8.250 nan 0.000 0.458 66 D N 0.205 120.589 120.400 -0.026 0.000 2.481 66 D HA 0.016 4.656 4.640 0.000 0.000 0.244 66 D C -0.613 175.670 176.300 -0.029 0.000 1.057 66 D CA -0.715 53.269 54.000 -0.027 0.000 0.848 66 D CB 1.598 42.378 40.800 -0.034 0.000 1.388 66 D HN -0.015 nan 8.370 nan 0.000 0.475 67 D N 1.387 121.773 120.400 -0.024 0.000 2.340 67 D HA 0.047 4.687 4.640 0.000 0.000 0.217 67 D C 0.282 176.566 176.300 -0.026 0.000 1.081 67 D CA -0.147 53.840 54.000 -0.022 0.000 0.842 67 D CB 0.012 40.804 40.800 -0.014 0.000 0.934 67 D HN 0.138 nan 8.370 nan 0.000 0.511 68 R N -0.075 120.406 120.500 -0.031 0.000 2.774 68 R HA 0.434 4.774 4.340 0.000 0.000 0.269 68 R C -0.255 176.016 176.300 -0.048 0.000 1.068 68 R CA -0.556 55.522 56.100 -0.035 0.000 1.180 68 R CB 0.992 31.270 30.300 -0.037 0.000 1.077 68 R HN -0.065 nan 8.270 nan 0.000 0.513 69 V N 2.558 122.442 119.914 -0.050 0.000 2.481 69 V HA 0.156 4.276 4.120 0.000 0.000 0.286 69 V C -0.313 175.727 176.094 -0.089 0.000 1.042 69 V CA -0.739 61.521 62.300 -0.066 0.000 0.928 69 V CB 1.512 33.307 31.823 -0.047 0.000 0.986 69 V HN 0.409 nan 8.190 nan 0.000 0.462 70 L N 6.821 127.969 121.223 -0.126 0.000 2.290 70 L HA 0.568 4.908 4.340 0.000 0.000 0.284 70 L C -0.412 176.359 176.870 -0.165 0.000 1.078 70 L CA 0.479 55.227 54.840 -0.154 0.000 0.815 70 L CB 1.267 43.194 42.059 -0.221 0.000 1.162 70 L HN 0.426 nan 8.230 nan 0.000 0.435 71 V N 6.722 126.545 119.914 -0.150 0.000 2.444 71 V HA 0.445 4.565 4.120 0.000 0.000 0.294 71 V C -0.288 175.711 176.094 -0.158 0.000 1.022 71 V CA -0.590 61.615 62.300 -0.158 0.000 0.850 71 V CB 1.626 33.380 31.823 -0.115 0.000 0.992 71 V HN 0.521 nan 8.190 nan 0.000 0.426 72 I N 5.829 126.284 120.570 -0.192 0.000 2.330 72 I HA 0.499 4.669 4.170 0.000 0.000 0.286 72 I C -0.234 175.836 176.117 -0.079 0.000 1.025 72 I CA -0.378 60.829 61.300 -0.155 0.000 1.197 72 I CB 1.256 39.095 38.000 -0.268 0.000 1.358 72 I HN 0.390 nan 8.210 nan 0.000 0.467 73 V N 5.991 125.901 119.914 -0.007 0.000 2.638 73 V HA 1.020 5.140 4.120 0.000 0.000 0.306 73 V C -0.158 176.003 176.094 0.112 0.000 1.052 73 V CA 0.281 62.599 62.300 0.031 0.000 0.885 73 V CB 1.636 33.491 31.823 0.053 0.000 0.999 73 V HN 1.019 nan 8.190 nan 0.000 0.424 74 G N 5.859 114.677 108.800 0.029 0.000 2.343 74 G HA2 0.299 4.259 3.960 0.000 0.000 0.289 74 G HA3 0.299 4.259 3.960 0.000 0.000 0.289 74 G C -3.545 171.194 174.900 -0.267 0.000 1.295 74 G CA -0.475 44.543 45.100 -0.137 0.000 0.869 74 G HN 0.665 nan 8.290 nan 0.000 0.522 75 P HA 0.211 nan 4.420 nan 0.000 0.269 75 P C 1.258 178.441 177.300 -0.194 0.000 1.217 75 P CA -0.017 62.923 63.100 -0.267 0.000 0.783 75 P CB 0.917 32.470 31.700 -0.246 0.000 0.898 76 C N 1.502 120.724 119.300 -0.130 0.000 2.413 76 C HA -0.058 4.402 4.460 0.000 0.000 0.276 76 C C 1.050 176.041 174.990 0.002 0.000 1.236 76 C CA 1.892 60.858 59.018 -0.087 0.000 1.735 76 C CB -1.351 26.384 27.740 -0.008 0.000 2.031 76 C HN 0.763 nan 8.230 nan 0.000 0.474 77 S N -0.491 115.272 115.700 0.105 0.000 2.607 77 S HA 0.700 5.170 4.470 0.000 0.000 0.273 77 S C -1.203 173.536 174.600 0.231 0.000 1.148 77 S CA -0.773 57.569 58.200 0.237 0.000 0.833 77 S CB 1.200 64.630 63.200 0.383 0.000 1.130 77 S HN 0.202 nan 8.310 nan 0.000 0.470 78 I N 3.559 124.285 120.570 0.260 0.000 2.339 78 I HA 0.336 4.506 4.170 0.000 0.000 0.290 78 I C 0.894 177.199 176.117 0.314 0.000 0.994 78 I CA -0.355 61.046 61.300 0.168 0.000 1.191 78 I CB 0.890 38.969 38.000 0.132 0.000 1.343 78 I HN 1.080 nan 8.210 nan 0.000 0.458 79 H N 2.769 121.935 119.070 0.160 0.000 2.893 79 H HA 0.307 4.863 4.556 0.000 0.000 0.270 79 H C -0.859 174.481 175.328 0.020 0.000 1.095 79 H CA -0.242 55.874 56.048 0.115 0.000 1.186 79 H CB 1.221 30.864 29.762 -0.199 0.000 1.562 79 H HN 0.491 nan 8.280 nan 0.000 0.536 80 D N 1.045 121.194 120.400 -0.419 0.000 2.478 80 D HA 0.137 4.777 4.640 0.000 0.000 0.240 80 D C 0.594 176.801 176.300 -0.155 0.000 1.364 80 D CA -0.579 53.246 54.000 -0.291 0.000 0.987 80 D CB 1.416 41.926 40.800 -0.482 0.000 1.328 80 D HN -0.023 nan 8.370 nan 0.000 0.584 81 L N 2.976 124.169 121.223 -0.050 0.000 2.127 81 L HA -0.062 4.278 4.340 0.000 0.000 0.211 81 L C 2.088 178.957 176.870 -0.002 0.000 1.089 81 L CA 1.654 56.489 54.840 -0.008 0.000 0.757 81 L CB -0.266 41.803 42.059 0.017 0.000 0.899 81 L HN 0.565 nan 8.230 nan 0.000 0.434 82 E N -1.131 119.072 120.200 0.006 0.000 2.076 82 E HA -0.082 4.268 4.350 0.000 0.000 0.190 82 E C 2.292 178.927 176.600 0.058 0.000 0.979 82 E CA 0.860 57.289 56.400 0.048 0.000 0.807 82 E CB -0.180 29.572 29.700 0.086 0.000 0.761 82 E HN 0.476 nan 8.360 nan 0.000 0.454 83 A N 1.789 124.601 122.820 -0.014 0.000 1.902 83 A HA -0.128 4.192 4.320 0.000 0.000 0.217 83 A C 2.416 179.946 177.584 -0.089 0.000 1.181 83 A CA 1.708 53.649 52.037 -0.160 0.000 0.623 83 A CB -0.602 18.079 19.000 -0.531 0.000 0.818 83 A HN 0.277 nan 8.150 nan 0.000 0.443 84 A N -1.219 121.552 122.820 -0.082 0.000 1.933 84 A HA -0.200 4.120 4.320 0.000 0.000 0.218 84 A C 2.134 179.747 177.584 0.049 0.000 1.175 84 A CA 2.106 54.133 52.037 -0.016 0.000 0.628 84 A CB -0.472 18.522 19.000 -0.009 0.000 0.814 84 A HN 0.504 nan 8.150 nan 0.000 0.444 85 Q N -0.130 119.690 119.800 0.033 0.000 2.084 85 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 85 Q C 1.980 177.986 176.000 0.011 0.000 0.978 85 Q CA 2.123 57.944 55.803 0.030 0.000 0.844 85 Q CB -0.301 28.452 28.738 0.026 0.000 0.898 85 Q HN 0.805 nan 8.270 nan 0.000 0.426 86 E N -1.417 118.794 120.200 0.019 0.000 2.028 86 E HA -0.238 4.112 4.350 0.000 0.000 0.191 86 E C 1.843 178.383 176.600 -0.099 0.000 0.988 86 E CA 1.043 57.430 56.400 -0.022 0.000 0.799 86 E CB -0.382 29.351 29.700 0.054 0.000 0.755 86 E HN 0.509 nan 8.360 nan 0.000 0.447 87 Y N 0.951 121.150 120.300 -0.167 0.000 2.102 87 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 87 Y C 2.180 177.951 175.900 -0.215 0.000 1.178 87 Y CA 2.290 60.257 58.100 -0.223 0.000 1.146 87 Y CB -0.576 37.811 38.460 -0.121 0.000 0.968 87 Y HN 0.190 nan 8.280 nan 0.000 0.504 88 A N -0.138 122.704 122.820 0.036 0.000 1.908 88 A HA -0.205 4.115 4.320 0.000 0.000 0.218 88 A C 2.093 179.601 177.584 -0.127 0.000 1.181 88 A CA 1.868 53.899 52.037 -0.009 0.000 0.627 88 A CB -1.075 17.952 19.000 0.045 0.000 0.818 88 A HN 0.473 nan 8.150 nan 0.000 0.445 89 L N -0.124 121.011 121.223 -0.147 0.000 2.012 89 L HA -0.156 4.184 4.340 0.000 0.000 0.210 89 L C 2.657 179.383 176.870 -0.241 0.000 1.073 89 L CA 1.943 56.691 54.840 -0.154 0.000 0.748 89 L CB -1.166 40.814 42.059 -0.132 0.000 0.891 89 L HN 0.424 nan 8.230 nan 0.000 0.431 90 R N -1.280 118.949 120.500 -0.452 0.000 2.075 90 R HA -0.153 4.187 4.340 0.000 0.000 0.232 90 R C 2.127 178.158 176.300 -0.448 0.000 1.126 90 R CA 0.946 56.654 56.100 -0.653 0.000 0.963 90 R CB -0.672 28.710 30.300 -1.529 0.000 0.858 90 R HN 0.185 nan 8.270 nan 0.000 0.435 91 L N 1.808 122.737 121.223 -0.491 0.000 2.017 91 L HA -0.182 4.158 4.340 0.000 0.000 0.208 91 L C 2.291 179.157 176.870 -0.008 0.000 1.073 91 L CA 1.866 56.649 54.840 -0.094 0.000 0.745 91 L CB -0.444 41.542 42.059 -0.122 0.000 0.894 91 L HN -0.071 nan 8.230 nan 0.000 0.432 92 K N 0.154 120.521 120.400 -0.055 0.000 2.032 92 K HA -0.249 4.071 4.320 0.000 0.000 0.209 92 K C 2.258 178.851 176.600 -0.011 0.000 1.048 92 K CA 1.988 58.261 56.287 -0.024 0.000 0.927 92 K CB -0.378 32.102 32.500 -0.034 0.000 0.712 92 K HN 0.288 nan 8.250 nan 0.000 0.441 93 K N 0.071 120.456 120.400 -0.025 0.000 2.032 93 K HA -0.126 4.194 4.320 0.000 0.000 0.209 93 K C 2.112 178.737 176.600 0.042 0.000 1.048 93 K CA 1.572 57.860 56.287 0.001 0.000 0.927 93 K CB -0.253 32.239 32.500 -0.013 0.000 0.712 93 K HN 0.217 nan 8.250 nan 0.000 0.441 94 L N 0.395 121.674 121.223 0.094 0.000 2.046 94 L HA -0.188 4.152 4.340 0.000 0.000 0.208 94 L C 2.513 179.413 176.870 0.051 0.000 1.077 94 L CA 1.639 56.543 54.840 0.107 0.000 0.747 94 L CB -0.449 41.727 42.059 0.194 0.000 0.896 94 L HN 0.348 nan 8.230 nan 0.000 0.432 95 S N -0.344 115.381 115.700 0.043 0.000 2.368 95 S HA -0.212 4.258 4.470 0.000 0.000 0.225 95 S C 1.518 176.124 174.600 0.009 0.000 1.030 95 S CA 1.647 59.858 58.200 0.019 0.000 0.999 95 S CB -0.194 63.015 63.200 0.015 0.000 0.844 95 S HN 0.453 nan 8.310 nan 0.000 0.459 96 D N 1.092 121.498 120.400 0.010 0.000 2.149 96 D HA -0.097 4.543 4.640 0.000 0.000 0.198 96 D C 1.961 178.264 176.300 0.006 0.000 0.990 96 D CA 1.031 55.034 54.000 0.005 0.000 0.839 96 D CB -0.441 40.361 40.800 0.003 0.000 0.948 96 D HN 0.624 nan 8.370 nan 0.000 0.460 97 E N -0.172 120.035 120.200 0.011 0.000 2.106 97 E HA -0.064 4.286 4.350 0.000 0.000 0.192 97 E C 1.429 178.030 176.600 0.002 0.000 0.984 97 E CA 0.527 56.932 56.400 0.009 0.000 0.806 97 E CB 0.147 29.856 29.700 0.015 0.000 0.750 97 E HN 0.257 nan 8.360 nan 0.000 0.458 98 L N 0.745 121.968 121.223 0.001 0.000 2.769 98 L HA 0.145 4.485 4.340 0.000 0.000 0.240 98 L C 1.886 178.751 176.870 -0.009 0.000 1.163 98 L CA -0.147 54.689 54.840 -0.006 0.000 0.962 98 L CB 0.158 42.210 42.059 -0.011 0.000 1.258 98 L HN 0.009 nan 8.230 nan 0.000 0.513 99 K N 0.343 120.738 120.400 -0.007 0.000 2.280 99 K HA -0.055 4.265 4.320 0.000 0.000 0.202 99 K C 1.820 178.413 176.600 -0.012 0.000 1.047 99 K CA 1.308 57.588 56.287 -0.011 0.000 0.942 99 K CB -0.372 32.123 32.500 -0.008 0.000 0.739 99 K HN 0.191 nan 8.250 nan 0.000 0.457 100 G N 1.106 109.899 108.800 -0.010 0.000 2.470 100 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 100 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 100 G C 0.782 175.674 174.900 -0.014 0.000 1.121 100 G CA 0.946 46.039 45.100 -0.011 0.000 0.766 100 G HN 0.379 nan 8.290 nan 0.000 0.553 101 D N -1.115 119.276 120.400 -0.016 0.000 2.457 101 D HA 0.210 4.850 4.640 0.000 0.000 0.254 101 D C 0.591 176.876 176.300 -0.024 0.000 1.097 101 D CA 0.103 54.093 54.000 -0.018 0.000 0.870 101 D CB 0.930 41.721 40.800 -0.015 0.000 1.253 101 D HN 0.192 nan 8.370 nan 0.000 0.500 102 L N 0.427 121.634 121.223 -0.026 0.000 2.408 102 L HA 0.422 4.762 4.340 0.000 0.000 0.268 102 L C -0.448 176.401 176.870 -0.036 0.000 0.986 102 L CA -0.673 54.146 54.840 -0.035 0.000 0.820 102 L CB 2.696 44.735 42.059 -0.034 0.000 1.303 102 L HN -0.239 nan 8.230 nan 0.000 0.411 103 S N 3.339 119.010 115.700 -0.049 0.000 2.438 103 S HA 0.676 5.146 4.470 0.000 0.000 0.316 103 S C -0.686 173.881 174.600 -0.055 0.000 1.084 103 S CA -0.401 57.771 58.200 -0.048 0.000 1.107 103 S CB 0.311 63.477 63.200 -0.056 0.000 0.981 103 S HN 0.436 nan 8.310 nan 0.000 0.466 104 I N 5.709 126.257 120.570 -0.037 0.000 2.404 104 I HA 0.528 4.698 4.170 0.000 0.000 0.293 104 I C -0.537 175.566 176.117 -0.024 0.000 0.992 104 I CA -0.657 60.624 61.300 -0.031 0.000 1.149 104 I CB 1.683 39.680 38.000 -0.006 0.000 1.315 104 I HN 0.540 nan 8.210 nan 0.000 0.446 105 I N 6.198 126.751 120.570 -0.030 0.000 2.498 105 I HA 0.366 4.536 4.170 0.000 0.000 0.290 105 I C -0.309 175.823 176.117 0.025 0.000 1.032 105 I CA -0.650 60.641 61.300 -0.015 0.000 1.073 105 I CB 2.129 40.108 38.000 -0.036 0.000 1.251 105 I HN 0.547 nan 8.210 nan 0.000 0.426 106 M N 5.583 125.213 119.600 0.050 0.000 2.217 106 M HA 0.310 4.790 4.480 0.000 0.000 0.354 106 M C -0.124 176.245 176.300 0.115 0.000 1.225 106 M CA -0.078 55.286 55.300 0.107 0.000 1.137 106 M CB 0.504 33.173 32.600 0.115 0.000 1.576 106 M HN 0.465 nan 8.290 nan 0.000 0.461 107 R N 3.695 124.278 120.500 0.139 0.000 2.296 107 R HA 0.345 4.685 4.340 0.000 0.000 0.323 107 R C -0.600 175.837 176.300 0.228 0.000 1.067 107 R CA -0.098 56.149 56.100 0.245 0.000 0.946 107 R CB 0.368 30.669 30.300 0.002 0.000 0.991 107 R HN 0.716 nan 8.270 nan 0.000 0.448 108 A N 4.637 127.645 122.820 0.313 0.000 2.978 108 A HA 0.255 4.575 4.320 0.000 0.000 0.341 108 A C -1.242 176.596 177.584 0.424 0.000 1.105 108 A CA -0.573 51.633 52.037 0.282 0.000 0.819 108 A CB 0.241 19.334 19.000 0.156 0.000 1.080 108 A HN 0.571 nan 8.150 nan 0.000 0.476 109 Y N 1.322 121.702 120.300 0.134 0.000 2.365 109 Y HA 0.318 4.868 4.550 0.000 0.000 0.340 109 Y C 0.916 176.875 175.900 0.098 0.000 1.016 109 Y CA -0.758 57.415 58.100 0.121 0.000 1.196 109 Y CB 1.278 39.790 38.460 0.087 0.000 1.167 109 Y HN 0.435 nan 8.280 nan 0.000 0.509 110 L N 2.189 123.493 121.223 0.134 0.000 2.590 110 L HA 0.230 4.570 4.340 0.000 0.000 0.227 110 L C 0.019 176.823 176.870 -0.109 0.000 1.099 110 L CA 0.421 55.264 54.840 0.004 0.000 0.872 110 L CB -0.249 41.771 42.059 -0.064 0.000 1.088 110 L HN 0.573 nan 8.230 nan 0.000 0.479 111 E N 0.086 120.241 120.200 -0.076 0.000 2.274 111 E HA 0.346 4.696 4.350 0.000 0.000 0.269 111 E C -0.755 175.810 176.600 -0.058 0.000 0.891 111 E CA -0.596 55.735 56.400 -0.116 0.000 0.784 111 E CB 1.840 31.487 29.700 -0.088 0.000 1.225 111 E HN -0.206 nan 8.360 nan 0.000 0.412 112 K N 3.079 123.417 120.400 -0.104 0.000 2.450 112 K HA 0.399 4.719 4.320 0.000 0.000 0.257 112 K C -2.660 173.924 176.600 -0.027 0.000 0.953 112 K CA -2.313 53.957 56.287 -0.029 0.000 0.844 112 K CB 1.824 34.306 32.500 -0.030 0.000 1.103 112 K HN 0.324 nan 8.250 nan 0.000 0.429 113 P HA 0.296 nan 4.420 nan 0.000 0.281 113 P C -0.405 176.905 177.300 0.016 0.000 1.252 113 P CA -0.592 62.504 63.100 -0.007 0.000 0.778 113 P CB 0.871 32.557 31.700 -0.023 0.000 0.895 114 R N 1.670 122.180 120.500 0.017 0.000 2.598 114 R HA 0.392 4.732 4.340 0.000 0.000 0.279 114 R C 1.536 177.854 176.300 0.029 0.000 0.984 114 R CA -0.742 55.380 56.100 0.036 0.000 0.999 114 R CB -0.313 30.013 30.300 0.044 0.000 1.114 114 R HN 0.381 nan 8.270 nan 0.000 0.493 115 T N 0.146 114.723 114.554 0.038 0.000 2.737 115 T HA -0.127 4.223 4.350 0.000 0.000 0.265 115 T C 1.251 175.966 174.700 0.026 0.000 1.038 115 T CA 2.376 64.495 62.100 0.031 0.000 1.144 115 T CB 0.161 69.052 68.868 0.038 0.000 0.866 115 T HN 0.800 nan 8.240 nan 0.000 0.434 116 T N -0.816 113.757 114.554 0.031 0.000 3.426 116 T HA 0.471 4.821 4.350 0.000 0.000 0.195 116 T C 0.631 175.350 174.700 0.031 0.000 0.963 116 T CA 0.258 62.374 62.100 0.026 0.000 1.154 116 T CB -0.247 68.636 68.868 0.026 0.000 1.377 116 T HN 0.243 nan 8.240 nan 0.000 0.342 117 V N -1.451 118.489 119.914 0.043 0.000 3.164 117 V HA 0.975 5.095 4.120 0.000 0.000 0.313 117 V C 0.239 176.382 176.094 0.081 0.000 1.188 117 V CA -0.381 61.953 62.300 0.057 0.000 1.058 117 V CB 0.771 32.628 31.823 0.057 0.000 1.110 117 V HN 1.572 nan 8.190 nan 0.000 0.453 118 G N -1.854 107.014 108.800 0.114 0.000 2.351 118 G HA2 0.175 4.135 3.960 0.000 0.000 0.353 118 G HA3 0.175 4.135 3.960 0.000 0.000 0.353 118 G C -1.687 173.343 174.900 0.215 0.000 1.358 118 G CA -0.368 44.824 45.100 0.152 0.000 0.995 118 G HN 1.880 nan 8.290 nan 0.000 0.611 119 W N 1.674 122.996 121.300 0.037 0.000 2.347 119 W HA 0.509 5.169 4.660 0.000 0.000 0.333 119 W C 1.232 177.782 176.519 0.052 0.000 1.383 119 W CA 0.235 57.601 57.345 0.034 0.000 1.283 119 W CB 0.599 30.055 29.460 -0.006 0.000 1.253 119 W HN 0.530 nan 8.180 nan 0.000 0.563 120 K N 4.815 124.998 120.400 -0.361 0.000 2.404 120 K HA 0.363 4.683 4.320 0.000 0.000 0.194 120 K C 0.795 176.964 176.600 -0.719 0.000 1.023 120 K CA 0.588 56.642 56.287 -0.388 0.000 1.094 120 K CB 0.173 32.561 32.500 -0.186 0.000 0.841 120 K HN 0.713 nan 8.250 nan 0.000 0.523 121 G N 0.511 108.323 108.800 -1.647 0.000 2.353 121 G HA2 -0.192 3.768 3.960 0.000 0.000 0.615 121 G HA3 -0.192 3.768 3.960 0.000 0.000 0.615 121 G C -0.136 174.137 174.900 -1.045 0.000 1.280 121 G CA -0.644 43.398 45.100 -1.763 0.000 1.000 121 G HN -0.004 nan 8.290 nan 0.000 0.516 122 L N 0.476 121.493 121.223 -0.344 0.000 2.042 122 L HA 0.107 4.447 4.340 0.000 0.000 0.210 122 L C 2.853 179.692 176.870 -0.052 0.000 1.076 122 L CA 2.516 57.386 54.840 0.050 0.000 0.749 122 L CB -0.610 41.511 42.059 0.102 0.000 0.893 122 L HN 0.625 nan 8.230 nan 0.000 0.432 123 I N -0.593 119.891 120.570 -0.145 0.000 2.142 123 I HA -0.324 3.846 4.170 0.000 0.000 0.240 123 I C 2.216 178.273 176.117 -0.101 0.000 1.078 123 I CA 1.807 63.022 61.300 -0.142 0.000 1.343 123 I CB -0.482 37.411 38.000 -0.178 0.000 1.046 123 I HN 0.383 nan 8.210 nan 0.000 0.405 124 N N 0.092 118.716 118.700 -0.127 0.000 2.188 124 N HA -0.172 4.568 4.740 0.000 0.000 0.184 124 N C 0.248 175.800 175.510 0.070 0.000 1.018 124 N CA 1.292 54.323 53.050 -0.031 0.000 0.858 124 N CB 0.225 38.675 38.487 -0.062 0.000 0.989 124 N HN 0.208 nan 8.380 nan 0.000 0.426 125 D N -1.787 118.622 120.400 0.014 0.000 2.934 125 D HA 0.162 4.802 4.640 0.000 0.000 0.249 125 D C -2.263 174.177 176.300 0.234 0.000 1.293 125 D CA -1.257 52.782 54.000 0.065 0.000 0.812 125 D CB 0.844 41.641 40.800 -0.005 0.000 1.439 125 D HN 0.036 nan 8.370 nan 0.000 0.555 126 P HA -0.065 nan 4.420 nan 0.000 0.220 126 P C 0.474 177.860 177.300 0.143 0.000 1.148 126 P CA 0.797 64.005 63.100 0.179 0.000 0.803 126 P CB 0.547 32.293 31.700 0.078 0.000 0.782 127 D N -0.603 119.838 120.400 0.068 0.000 2.355 127 D HA 0.021 4.661 4.640 0.000 0.000 0.218 127 D C 0.706 176.982 176.300 -0.039 0.000 1.004 127 D CA 0.185 54.190 54.000 0.008 0.000 0.880 127 D CB -0.230 40.558 40.800 -0.021 0.000 0.911 127 D HN -0.105 nan 8.370 nan 0.000 0.528 128 V N 1.391 121.302 119.914 -0.005 0.000 5.767 128 V HA -0.298 3.822 4.120 0.000 0.000 0.311 128 V C 0.445 176.435 176.094 -0.173 0.000 0.532 128 V CA 1.352 63.552 62.300 -0.166 0.000 0.659 128 V CB -2.729 28.805 31.823 -0.482 0.000 0.353 128 V HN 0.648 nan 8.190 nan 0.000 1.082 129 N N -1.405 117.204 118.700 -0.151 0.000 2.361 129 N HA 0.230 4.970 4.740 0.000 0.000 0.253 129 N C 0.117 175.505 175.510 -0.205 0.000 1.413 129 N CA -0.178 52.784 53.050 -0.147 0.000 0.821 129 N CB 0.362 38.786 38.487 -0.105 0.000 1.380 129 N HN 0.484 nan 8.380 nan 0.000 0.493 130 N N 0.061 118.528 118.700 -0.387 0.000 2.735 130 N HA -0.202 4.538 4.740 0.000 0.000 0.248 130 N C 0.400 175.536 175.510 -0.623 0.000 1.083 130 N CA 1.498 54.099 53.050 -0.748 0.000 0.703 130 N CB -1.437 36.931 38.487 -0.199 0.000 1.005 130 N HN 0.700 nan 8.380 nan 0.000 0.550 131 T N -4.542 109.714 114.554 -0.496 0.000 3.022 131 T HA 0.187 4.537 4.350 0.000 0.000 0.250 131 T C 0.601 175.304 174.700 0.005 0.000 1.060 131 T CA 0.064 62.079 62.100 -0.143 0.000 1.013 131 T CB -0.227 68.603 68.868 -0.063 0.000 0.982 131 T HN 0.328 nan 8.240 nan 0.000 0.508 132 F N 1.490 121.462 119.950 0.038 0.000 3.074 132 F HA -0.154 4.373 4.527 0.000 0.000 0.287 132 F C 0.439 176.241 175.800 0.003 0.000 0.932 132 F CA -0.058 57.953 58.000 0.018 0.000 0.995 132 F CB -2.370 36.633 39.000 0.006 0.000 0.966 132 F HN 0.276 nan 8.300 nan 0.000 0.721 133 N N 1.997 120.755 118.700 0.097 0.000 2.739 133 N HA 0.220 4.960 4.740 0.000 0.000 0.266 133 N C 1.050 176.582 175.510 0.036 0.000 1.168 133 N CA 0.138 53.224 53.050 0.061 0.000 1.055 133 N CB 0.028 38.533 38.487 0.030 0.000 1.393 133 N HN 0.527 nan 8.380 nan 0.000 0.514 134 I N 1.220 121.812 120.570 0.036 0.000 2.315 134 I HA -0.240 3.930 4.170 0.000 0.000 0.248 134 I C 1.823 177.899 176.117 -0.068 0.000 1.117 134 I CA 0.466 61.755 61.300 -0.019 0.000 1.404 134 I CB -0.058 37.930 38.000 -0.019 0.000 1.071 134 I HN 0.429 nan 8.210 nan 0.000 0.419 135 N N 1.161 119.835 118.700 -0.043 0.000 2.104 135 N HA -0.255 4.485 4.740 0.000 0.000 0.190 135 N C 1.847 177.329 175.510 -0.047 0.000 1.024 135 N CA 1.387 54.407 53.050 -0.050 0.000 0.853 135 N CB -0.281 38.199 38.487 -0.011 0.000 1.008 135 N HN 0.395 nan 8.380 nan 0.000 0.424 136 K N 0.755 121.140 120.400 -0.024 0.000 2.148 136 K HA -0.060 4.260 4.320 0.000 0.000 0.204 136 K C 2.003 178.582 176.600 -0.035 0.000 1.050 136 K CA 1.196 57.471 56.287 -0.019 0.000 0.942 136 K CB -0.241 32.258 32.500 -0.002 0.000 0.724 136 K HN 0.112 nan 8.250 nan 0.000 0.446 137 G N 1.539 110.311 108.800 -0.046 0.000 2.418 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 137 G C 1.492 176.317 174.900 -0.125 0.000 1.158 137 G CA 0.637 45.697 45.100 -0.066 0.000 0.771 137 G HN 0.208 nan 8.290 nan 0.000 0.545 138 L N -0.101 121.018 121.223 -0.172 0.000 2.056 138 L HA -0.102 4.238 4.340 0.000 0.000 0.207 138 L C 3.200 179.983 176.870 -0.146 0.000 1.078 138 L CA 1.192 55.887 54.840 -0.241 0.000 0.749 138 L CB -0.436 41.382 42.059 -0.402 0.000 0.901 138 L HN 0.288 nan 8.230 nan 0.000 0.433 139 Q N -0.610 119.137 119.800 -0.087 0.000 2.079 139 Q HA -0.153 4.188 4.340 0.000 0.000 0.200 139 Q C 2.403 178.374 176.000 -0.049 0.000 0.974 139 Q CA 1.758 57.535 55.803 -0.043 0.000 0.840 139 Q CB -0.197 28.531 28.738 -0.017 0.000 0.898 139 Q HN 0.413 nan 8.270 nan 0.000 0.430 140 S N 1.231 116.900 115.700 -0.051 0.000 2.368 140 S HA -0.192 4.278 4.470 0.000 0.000 0.225 140 S C 2.161 176.712 174.600 -0.082 0.000 1.030 140 S CA 1.070 59.246 58.200 -0.039 0.000 0.999 140 S CB -0.409 62.782 63.200 -0.016 0.000 0.844 140 S HN 0.509 nan 8.310 nan 0.000 0.459 141 A N 1.822 124.545 122.820 -0.162 0.000 1.883 141 A HA -0.169 4.151 4.320 0.000 0.000 0.217 141 A C 2.129 179.470 177.584 -0.406 0.000 1.186 141 A CA 1.850 53.683 52.037 -0.341 0.000 0.624 141 A CB -0.569 18.158 19.000 -0.456 0.000 0.822 141 A HN 0.447 nan 8.150 nan 0.000 0.444 142 R N -1.210 119.147 120.500 -0.239 0.000 2.073 142 R HA -0.155 4.186 4.340 0.000 0.000 0.229 142 R C 2.420 178.723 176.300 0.005 0.000 1.120 142 R CA 1.622 57.652 56.100 -0.117 0.000 0.967 142 R CB -0.263 30.023 30.300 -0.023 0.000 0.862 142 R HN 0.520 nan 8.270 nan 0.000 0.436 143 Q N 0.879 120.679 119.800 -0.000 0.000 2.061 143 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 143 Q C 1.981 178.024 176.000 0.073 0.000 0.984 143 Q CA 1.843 57.668 55.803 0.037 0.000 0.846 143 Q CB -0.436 28.315 28.738 0.022 0.000 0.902 143 Q HN 0.394 nan 8.270 nan 0.000 0.421 144 L N -0.630 120.635 121.223 0.070 0.000 2.012 144 L HA -0.144 4.196 4.340 0.000 0.000 0.210 144 L C 1.909 178.957 176.870 0.296 0.000 1.073 144 L CA 1.813 56.741 54.840 0.148 0.000 0.748 144 L CB -0.673 41.467 42.059 0.134 0.000 0.891 144 L HN 0.211 nan 8.230 nan 0.000 0.431 145 F N -0.811 119.149 119.950 0.017 0.000 2.234 145 F HA -0.108 4.419 4.527 0.000 0.000 0.299 145 F C 2.456 178.265 175.800 0.014 0.000 1.087 145 F CA 1.100 59.108 58.000 0.013 0.000 1.340 145 F CB -1.201 37.803 39.000 0.007 0.000 1.031 145 F HN -0.048 nan 8.300 nan 0.000 0.500 146 V N 0.191 120.236 119.914 0.219 0.000 2.307 146 V HA -0.271 3.849 4.120 0.000 0.000 0.245 146 V C 2.207 178.353 176.094 0.087 0.000 1.045 146 V CA 1.732 64.105 62.300 0.121 0.000 1.024 146 V CB -0.673 31.206 31.823 0.093 0.000 0.651 146 V HN 0.232 nan 8.190 nan 0.000 0.449 147 N N 0.548 119.302 118.700 0.089 0.000 2.036 147 N HA -0.159 4.581 4.740 0.000 0.000 0.195 147 N C 1.760 177.302 175.510 0.053 0.000 1.037 147 N CA 1.636 54.724 53.050 0.064 0.000 0.855 147 N CB -0.606 37.920 38.487 0.065 0.000 1.033 147 N HN 0.395 nan 8.380 nan 0.000 0.423 148 L N 0.301 121.563 121.223 0.065 0.000 2.017 148 L HA -0.140 4.200 4.340 0.000 0.000 0.208 148 L C 2.382 179.258 176.870 0.010 0.000 1.073 148 L CA 1.703 56.564 54.840 0.035 0.000 0.745 148 L CB -1.218 40.858 42.059 0.027 0.000 0.894 148 L HN 0.324 nan 8.230 nan 0.000 0.432 149 T N -3.647 110.910 114.554 0.004 0.000 2.951 149 T HA -0.169 4.181 4.350 0.000 0.000 0.268 149 T C 1.651 176.354 174.700 0.005 0.000 1.073 149 T CA 1.107 63.200 62.100 -0.011 0.000 1.134 149 T CB -0.587 68.271 68.868 -0.017 0.000 0.884 149 T HN 0.340 nan 8.240 nan 0.000 0.479 150 N N 1.773 120.484 118.700 0.018 0.000 2.453 150 N HA -0.059 4.681 4.740 0.000 0.000 0.183 150 N C 1.756 177.272 175.510 0.009 0.000 1.041 150 N CA 1.164 54.224 53.050 0.017 0.000 0.900 150 N CB -0.194 38.308 38.487 0.024 0.000 0.961 150 N HN 0.776 nan 8.380 nan 0.000 0.443 151 I N -3.787 116.786 120.570 0.006 0.000 3.793 151 I HA 0.331 4.501 4.170 0.000 0.000 0.315 151 I C 0.999 177.113 176.117 -0.004 0.000 1.275 151 I CA 0.426 61.726 61.300 -0.001 0.000 1.214 151 I CB 0.029 38.025 38.000 -0.006 0.000 1.018 151 I HN 0.005 nan 8.210 nan 0.000 0.439 152 G N 2.016 110.814 108.800 -0.004 0.000 2.141 152 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 152 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 152 G C -0.278 174.617 174.900 -0.010 0.000 0.982 152 G CA 0.171 45.268 45.100 -0.006 0.000 0.662 152 G HN 0.388 nan 8.290 nan 0.000 0.527 153 L N 2.165 123.381 121.223 -0.011 0.000 2.259 153 L HA 0.646 4.986 4.340 0.000 0.000 0.288 153 L C -1.965 174.888 176.870 -0.027 0.000 1.051 153 L CA -2.710 52.123 54.840 -0.012 0.000 0.824 153 L CB 0.770 42.827 42.059 -0.003 0.000 1.206 153 L HN -0.108 nan 8.230 nan 0.000 0.429 154 P HA 0.206 nan 4.420 nan 0.000 0.269 154 P C -0.615 176.637 177.300 -0.080 0.000 1.209 154 P CA 0.023 63.088 63.100 -0.058 0.000 0.776 154 P CB 0.542 32.218 31.700 -0.040 0.000 0.876 155 I N -1.255 119.218 120.570 -0.161 0.000 2.957 155 I HA 0.932 5.102 4.170 0.000 0.000 0.310 155 I C -0.266 175.730 176.117 -0.200 0.000 1.063 155 I CA -1.126 60.049 61.300 -0.209 0.000 1.033 155 I CB 2.415 40.169 38.000 -0.411 0.000 1.230 155 I HN 0.372 nan 8.210 nan 0.000 0.447 156 G N 0.932 109.677 108.800 -0.092 0.000 2.619 156 G HA2 0.615 4.575 3.960 0.000 0.000 0.296 156 G HA3 0.615 4.575 3.960 0.000 0.000 0.296 156 G C -1.745 173.102 174.900 -0.088 0.000 1.334 156 G CA -0.614 44.496 45.100 0.018 0.000 0.934 156 G HN 0.793 nan 8.290 nan 0.000 0.476 157 S N -0.964 114.534 115.700 -0.336 0.000 2.547 157 S HA 0.441 4.911 4.470 0.000 0.000 0.270 157 S C -1.135 172.941 174.600 -0.874 0.000 1.150 157 S CA -0.652 57.120 58.200 -0.713 0.000 0.850 157 S CB 1.837 64.925 63.200 -0.186 0.000 1.118 157 S HN 0.783 nan 8.310 nan 0.000 0.461 158 E N 3.156 122.657 120.200 -1.165 0.000 2.344 158 E HA 0.169 4.519 4.350 0.000 0.000 0.270 158 E C -0.371 176.063 176.600 -0.278 0.000 1.021 158 E CA -0.294 55.787 56.400 -0.533 0.000 0.887 158 E CB 0.431 29.982 29.700 -0.249 0.000 0.997 158 E HN 0.537 nan 8.360 nan 0.000 0.429 159 M N 6.797 126.277 119.600 -0.199 0.000 2.497 159 M HA 0.070 4.550 4.480 0.000 0.000 0.336 159 M C 0.271 176.576 176.300 0.009 0.000 1.378 159 M CA -0.019 55.236 55.300 -0.076 0.000 1.375 159 M CB 0.231 32.797 32.600 -0.057 0.000 1.337 159 M HN 0.638 nan 8.290 nan 0.000 0.461 160 L N 1.637 122.867 121.223 0.011 0.000 2.269 160 L HA 0.323 4.663 4.340 0.000 0.000 0.200 160 L C 0.657 177.620 176.870 0.155 0.000 1.069 160 L CA 1.425 56.310 54.840 0.075 0.000 0.804 160 L CB 0.051 42.107 42.059 -0.006 0.000 0.987 160 L HN 0.466 nan 8.230 nan 0.000 0.468 161 D N -0.521 119.906 120.400 0.045 0.000 2.304 161 D HA 0.070 4.710 4.640 0.000 0.000 0.250 161 D C 0.775 177.063 176.300 -0.019 0.000 1.107 161 D CA 0.647 54.656 54.000 0.015 0.000 0.885 161 D CB 1.793 42.589 40.800 -0.006 0.000 1.192 161 D HN 0.383 nan 8.370 nan 0.000 0.436 162 T N 1.071 115.584 114.554 -0.069 0.000 3.113 162 T HA 0.084 4.434 4.350 0.000 0.000 0.256 162 T C 1.912 176.613 174.700 0.001 0.000 1.131 162 T CA 0.266 62.310 62.100 -0.094 0.000 1.074 162 T CB 0.055 68.819 68.868 -0.173 0.000 0.944 162 T HN 0.435 nan 8.240 nan 0.000 0.516 163 I N 1.771 122.365 120.570 0.039 0.000 2.927 163 I HA 0.002 4.172 4.170 0.000 0.000 0.268 163 I C 2.729 178.961 176.117 0.192 0.000 1.153 163 I CA 0.708 62.071 61.300 0.106 0.000 1.459 163 I CB -0.056 38.013 38.000 0.115 0.000 1.149 163 I HN 0.305 nan 8.210 nan 0.000 0.443 164 S N 1.353 117.145 115.700 0.154 0.000 2.419 164 S HA -0.022 4.448 4.470 0.000 0.000 0.233 164 S C -0.524 174.218 174.600 0.237 0.000 1.016 164 S CA 0.655 58.981 58.200 0.210 0.000 0.974 164 S CB -1.628 61.582 63.200 0.017 0.000 0.786 164 S HN 0.210 nan 8.310 nan 0.000 0.492 165 P HA -0.081 nan 4.420 nan 0.000 0.218 165 P C 1.670 179.059 177.300 0.149 0.000 1.148 165 P CA 1.079 64.276 63.100 0.161 0.000 0.822 165 P CB -0.135 31.641 31.700 0.126 0.000 0.784 166 Q N -1.617 118.242 119.800 0.097 0.000 2.197 166 Q HA -0.194 4.146 4.340 0.000 0.000 0.207 166 Q C 1.790 177.729 176.000 -0.101 0.000 0.984 166 Q CA 1.637 57.421 55.803 -0.032 0.000 0.869 166 Q CB -0.854 27.796 28.738 -0.146 0.000 0.906 166 Q HN 0.482 nan 8.270 nan 0.000 0.426 167 Y N -0.828 119.488 120.300 0.026 0.000 2.516 167 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 167 Y C 1.935 177.848 175.900 0.021 0.000 1.131 167 Y CA 0.703 58.809 58.100 0.010 0.000 1.281 167 Y CB 0.344 38.788 38.460 -0.026 0.000 1.013 167 Y HN 0.008 nan 8.280 nan 0.000 0.554 168 L N -2.978 118.360 121.223 0.192 0.000 3.154 168 L HA 0.288 4.628 4.340 0.000 0.000 0.280 168 L C 2.141 179.159 176.870 0.247 0.000 1.134 168 L CA 0.493 55.456 54.840 0.206 0.000 1.037 168 L CB -0.199 41.949 42.059 0.149 0.000 1.571 168 L HN -0.042 nan 8.230 nan 0.000 0.576 169 A N 1.128 124.080 122.820 0.220 0.000 2.024 169 A HA -0.231 4.089 4.320 0.000 0.000 0.220 169 A C 1.747 179.461 177.584 0.215 0.000 1.164 169 A CA 1.973 54.175 52.037 0.276 0.000 0.643 169 A CB -0.484 18.700 19.000 0.307 0.000 0.806 169 A HN 0.604 nan 8.150 nan 0.000 0.451 170 D N -0.290 120.203 120.400 0.155 0.000 2.371 170 D HA -0.045 4.595 4.640 0.000 0.000 0.221 170 D C 1.242 177.596 176.300 0.089 0.000 0.986 170 D CA 0.593 54.663 54.000 0.117 0.000 0.899 170 D CB -0.271 40.583 40.800 0.089 0.000 0.902 170 D HN 0.509 nan 8.370 nan 0.000 0.530 171 L N 0.067 121.345 121.223 0.091 0.000 2.766 171 L HA 0.211 4.552 4.340 0.000 0.000 0.242 171 L C 0.152 176.947 176.870 -0.125 0.000 1.136 171 L CA -0.171 54.691 54.840 0.035 0.000 0.933 171 L CB 1.180 43.329 42.059 0.149 0.000 1.241 171 L HN -0.198 nan 8.230 nan 0.000 0.522 172 V N -0.629 119.162 119.914 -0.205 0.000 2.435 172 V HA 0.219 4.339 4.120 0.000 0.000 0.290 172 V C 0.805 176.565 176.094 -0.557 0.000 1.030 172 V CA 0.054 62.050 62.300 -0.508 0.000 0.881 172 V CB 1.807 33.196 31.823 -0.723 0.000 0.983 172 V HN 0.093 nan 8.190 nan 0.000 0.445 173 S N 3.607 119.068 115.700 -0.399 0.000 2.502 173 S HA 0.315 4.785 4.470 0.000 0.000 0.215 173 S C -0.184 174.387 174.600 -0.048 0.000 1.009 173 S CA 0.116 58.212 58.200 -0.174 0.000 0.908 173 S CB 0.187 63.356 63.200 -0.051 0.000 0.801 173 S HN 0.639 nan 8.310 nan 0.000 0.505 174 F N 0.699 120.434 119.950 -0.358 0.000 2.596 174 F HA 0.646 5.173 4.527 0.000 0.000 0.311 174 F C -0.648 175.040 175.800 -0.186 0.000 1.116 174 F CA -0.619 57.316 58.000 -0.108 0.000 0.957 174 F CB 0.998 40.017 39.000 0.031 0.000 1.250 174 F HN -0.048 nan 8.300 nan 0.000 0.444 175 G N 3.292 111.571 108.800 -0.867 0.000 2.513 175 G HA2 0.709 4.669 3.960 0.000 0.000 0.317 175 G HA3 0.709 4.669 3.960 0.000 0.000 0.317 175 G C -1.794 172.360 174.900 -1.243 0.000 1.277 175 G CA -0.652 44.001 45.100 -0.745 0.000 0.955 175 G HN 0.979 nan 8.290 nan 0.000 0.484 176 A N 2.464 124.759 122.820 -0.874 0.000 2.317 176 A HA 0.756 5.076 4.320 0.000 0.000 0.327 176 A C -0.331 177.017 177.584 -0.393 0.000 1.178 176 A CA -0.622 51.101 52.037 -0.523 0.000 0.817 176 A CB 0.838 19.815 19.000 -0.038 0.000 1.189 176 A HN 0.562 nan 8.150 nan 0.000 0.489 177 I N 2.659 122.970 120.570 -0.430 0.000 2.354 177 I HA 0.322 4.492 4.170 0.000 0.000 0.292 177 I C 1.112 177.134 176.117 -0.158 0.000 0.989 177 I CA -0.066 61.044 61.300 -0.317 0.000 1.188 177 I CB 0.718 38.442 38.000 -0.459 0.000 1.342 177 I HN 0.773 nan 8.210 nan 0.000 0.457 178 G N 3.770 112.493 108.800 -0.128 0.000 2.636 178 G HA2 0.307 4.267 3.960 0.000 0.000 0.246 178 G HA3 0.307 4.267 3.960 0.000 0.000 0.246 178 G C 1.013 175.876 174.900 -0.062 0.000 1.216 178 G CA 0.179 45.229 45.100 -0.084 0.000 0.854 178 G HN 0.795 nan 8.290 nan 0.000 0.572 179 A N 0.853 123.645 122.820 -0.047 0.000 1.986 179 A HA -0.138 4.182 4.320 0.000 0.000 0.220 179 A C 2.380 179.947 177.584 -0.028 0.000 1.171 179 A CA 1.626 53.652 52.037 -0.018 0.000 0.640 179 A CB -0.257 18.734 19.000 -0.016 0.000 0.811 179 A HN 0.666 nan 8.150 nan 0.000 0.451 180 R N -1.019 119.449 120.500 -0.054 0.000 2.276 180 R HA -0.007 4.333 4.340 0.000 0.000 0.203 180 R C 1.156 177.396 176.300 -0.100 0.000 1.017 180 R CA 1.357 57.421 56.100 -0.060 0.000 1.010 180 R CB -0.030 30.236 30.300 -0.056 0.000 0.900 180 R HN 0.706 nan 8.270 nan 0.000 0.469 181 T N -4.949 109.513 114.554 -0.152 0.000 3.043 181 T HA 0.112 4.462 4.350 0.000 0.000 0.272 181 T C 1.428 176.062 174.700 -0.109 0.000 0.990 181 T CA -0.209 61.732 62.100 -0.264 0.000 0.897 181 T CB 0.656 69.085 68.868 -0.731 0.000 1.111 181 T HN -0.164 nan 8.240 nan 0.000 0.529 182 T N 2.712 117.274 114.554 0.012 0.000 2.803 182 T HA -0.086 4.264 4.350 0.000 0.000 0.269 182 T C 1.611 176.328 174.700 0.028 0.000 1.052 182 T CA 1.488 63.674 62.100 0.143 0.000 1.136 182 T CB -0.226 68.730 68.868 0.147 0.000 0.864 182 T HN 0.548 nan 8.240 nan 0.000 0.467 183 E N 0.694 120.890 120.200 -0.007 0.000 2.481 183 E HA 0.086 4.436 4.350 0.000 0.000 0.195 183 E C 0.740 177.331 176.600 -0.015 0.000 1.047 183 E CA -0.217 56.166 56.400 -0.028 0.000 0.867 183 E CB 0.218 29.905 29.700 -0.022 0.000 0.858 183 E HN 0.183 nan 8.360 nan 0.000 0.513 184 S N 0.948 116.659 115.700 0.017 0.000 2.481 184 S HA -0.022 4.449 4.470 0.000 0.000 0.276 184 S C 0.926 175.552 174.600 0.043 0.000 1.247 184 S CA -0.254 57.983 58.200 0.060 0.000 1.053 184 S CB 1.233 64.541 63.200 0.179 0.000 0.925 184 S HN 0.200 nan 8.310 nan 0.000 0.491 185 Q N 4.319 124.110 119.800 -0.016 0.000 2.170 185 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 185 Q C 1.551 177.458 176.000 -0.154 0.000 0.976 185 Q CA 1.588 57.343 55.803 -0.080 0.000 0.858 185 Q CB -0.171 28.527 28.738 -0.067 0.000 0.907 185 Q HN 0.925 nan 8.270 nan 0.000 0.433 186 L N -0.731 120.412 121.223 -0.133 0.000 2.131 186 L HA -0.193 4.147 4.340 0.000 0.000 0.210 186 L C 1.862 178.488 176.870 -0.407 0.000 1.092 186 L CA 1.345 56.000 54.840 -0.309 0.000 0.759 186 L CB -0.438 41.447 42.059 -0.291 0.000 0.903 186 L HN 0.365 nan 8.230 nan 0.000 0.435 187 H N -0.793 118.189 119.070 -0.147 0.000 2.482 187 H HA 0.021 4.577 4.556 0.000 0.000 0.286 187 H C 2.364 177.683 175.328 -0.014 0.000 1.017 187 H CA 0.662 56.660 56.048 -0.084 0.000 1.322 187 H CB 0.179 29.936 29.762 -0.008 0.000 1.426 187 H HN 0.121 nan 8.280 nan 0.000 0.546 188 R N 0.611 121.151 120.500 0.066 0.000 2.075 188 R HA -0.094 4.246 4.340 0.000 0.000 0.232 188 R C 1.980 178.138 176.300 -0.236 0.000 1.126 188 R CA 1.426 57.531 56.100 0.008 0.000 0.963 188 R CB -0.043 30.175 30.300 -0.136 0.000 0.858 188 R HN 0.444 nan 8.270 nan 0.000 0.435 189 E N 0.643 120.535 120.200 -0.513 0.000 2.049 189 E HA -0.249 4.101 4.350 0.000 0.000 0.198 189 E C 1.927 178.220 176.600 -0.511 0.000 1.007 189 E CA 1.385 57.333 56.400 -0.752 0.000 0.809 189 E CB -0.221 28.813 29.700 -1.109 0.000 0.749 189 E HN 0.097 nan 8.360 nan 0.000 0.450 190 L N 1.116 122.044 121.223 -0.491 0.000 1.990 190 L HA -0.223 4.117 4.340 0.000 0.000 0.213 190 L C 2.240 179.039 176.870 -0.118 0.000 1.072 190 L CA 2.316 57.004 54.840 -0.254 0.000 0.755 190 L CB -0.760 41.151 42.059 -0.247 0.000 0.889 190 L HN 0.090 nan 8.230 nan 0.000 0.432 191 A N -0.975 121.792 122.820 -0.089 0.000 1.978 191 A HA -0.229 4.091 4.320 0.000 0.000 0.220 191 A C 2.432 179.997 177.584 -0.031 0.000 1.170 191 A CA 2.012 54.005 52.037 -0.074 0.000 0.636 191 A CB -1.161 17.855 19.000 0.026 0.000 0.810 191 A HN 0.715 nan 8.150 nan 0.000 0.448 192 S N -1.167 114.554 115.700 0.036 0.000 2.474 192 S HA 0.128 4.598 4.470 0.000 0.000 0.235 192 S C 1.475 176.117 174.600 0.071 0.000 0.997 192 S CA 1.134 59.398 58.200 0.107 0.000 0.949 192 S CB -0.379 62.984 63.200 0.272 0.000 0.766 192 S HN 0.730 nan 8.310 nan 0.000 0.517 193 G N 0.393 109.219 108.800 0.044 0.000 3.324 193 G HA2 0.456 4.417 3.960 0.000 0.000 0.251 193 G HA3 0.456 4.417 3.960 0.000 0.000 0.251 193 G C 0.065 174.903 174.900 -0.105 0.000 1.072 193 G CA -0.518 44.588 45.100 0.010 0.000 0.787 193 G HN 0.421 nan 8.290 nan 0.000 0.537 194 L N 1.349 122.430 121.223 -0.237 0.000 2.371 194 L HA 0.236 4.577 4.340 0.000 0.000 0.272 194 L C 0.889 177.432 176.870 -0.546 0.000 1.124 194 L CA -0.476 54.039 54.840 -0.542 0.000 0.816 194 L CB 1.733 43.223 42.059 -0.947 0.000 1.129 194 L HN -0.028 nan 8.230 nan 0.000 0.448 195 S N 2.776 118.183 115.700 -0.488 0.000 2.840 195 S HA 0.239 4.709 4.470 0.000 0.000 0.235 195 S C -0.380 174.241 174.600 0.036 0.000 0.968 195 S CA -0.208 57.912 58.200 -0.132 0.000 1.026 195 S CB -0.917 62.312 63.200 0.049 0.000 0.788 195 S HN 0.460 nan 8.310 nan 0.000 0.487 196 F N -2.239 117.760 119.950 0.081 0.000 2.686 196 F HA 0.695 5.222 4.527 0.000 0.000 0.311 196 F C -3.541 172.342 175.800 0.138 0.000 1.128 196 F CA -3.438 54.623 58.000 0.103 0.000 0.946 196 F CB -0.042 38.994 39.000 0.061 0.000 1.336 196 F HN -0.311 nan 8.300 nan 0.000 0.457 197 P HA 0.316 nan 4.420 nan 0.000 0.269 197 P C -1.040 176.489 177.300 0.381 0.000 1.209 197 P CA -0.213 63.165 63.100 0.463 0.000 0.776 197 P CB 1.171 33.190 31.700 0.531 0.000 0.876 198 V N 2.514 122.524 119.914 0.160 0.000 2.588 198 V HA 0.647 4.767 4.120 0.000 0.000 0.304 198 V C 0.479 176.228 176.094 -0.575 0.000 1.042 198 V CA -0.536 61.602 62.300 -0.270 0.000 0.877 198 V CB 2.102 33.711 31.823 -0.356 0.000 0.996 198 V HN 0.705 nan 8.190 nan 0.000 0.425 199 G N 3.114 111.446 108.800 -0.781 0.000 2.370 199 G HA2 0.644 4.604 3.960 0.000 0.000 0.317 199 G HA3 0.644 4.604 3.960 0.000 0.000 0.317 199 G C -1.129 173.441 174.900 -0.551 0.000 1.162 199 G CA -0.291 44.226 45.100 -0.972 0.000 0.922 199 G HN 0.426 nan 8.290 nan 0.000 0.454 200 F N 1.742 121.520 119.950 -0.287 0.000 2.405 200 F HA 0.361 4.888 4.527 0.000 0.000 0.355 200 F C 1.042 176.803 175.800 -0.065 0.000 1.121 200 F CA -0.530 57.391 58.000 -0.133 0.000 1.112 200 F CB 1.847 40.791 39.000 -0.092 0.000 1.126 200 F HN 0.153 nan 8.300 nan 0.000 0.481 201 K N 3.857 124.327 120.400 0.117 0.000 2.237 201 K HA 0.128 4.448 4.320 0.000 0.000 0.270 201 K C 0.289 176.949 176.600 0.101 0.000 1.015 201 K CA -0.641 55.703 56.287 0.095 0.000 0.949 201 K CB 0.560 33.086 32.500 0.044 0.000 0.976 201 K HN 0.713 nan 8.250 nan 0.000 0.472 202 N N 0.403 119.158 118.700 0.091 0.000 2.297 202 N HA -0.027 4.713 4.740 0.000 0.000 0.232 202 N C 0.279 175.819 175.510 0.050 0.000 1.311 202 N CA -0.430 52.663 53.050 0.070 0.000 0.897 202 N CB 0.324 38.853 38.487 0.071 0.000 1.137 202 N HN 0.519 nan 8.380 nan 0.000 0.449 203 G N -1.138 107.684 108.800 0.036 0.000 2.606 203 G HA2 0.123 4.083 3.960 0.000 0.000 0.252 203 G HA3 0.123 4.083 3.960 0.000 0.000 0.252 203 G C 1.258 176.174 174.900 0.026 0.000 1.206 203 G CA 0.005 45.119 45.100 0.023 0.000 0.861 203 G HN 0.732 nan 8.290 nan 0.000 0.561 204 T N -1.639 112.927 114.554 0.019 0.000 2.929 204 T HA -0.154 4.196 4.350 0.000 0.000 0.271 204 T C 1.576 176.293 174.700 0.029 0.000 1.085 204 T CA 1.577 63.692 62.100 0.025 0.000 1.125 204 T CB -0.112 68.768 68.868 0.019 0.000 0.874 204 T HN 0.607 nan 8.240 nan 0.000 0.494 205 D N 1.457 121.871 120.400 0.023 0.000 2.363 205 D HA 0.127 4.767 4.640 0.000 0.000 0.220 205 D C 1.687 178.002 176.300 0.026 0.000 0.994 205 D CA 0.796 54.809 54.000 0.022 0.000 0.890 205 D CB -0.777 40.032 40.800 0.016 0.000 0.906 205 D HN 0.627 nan 8.370 nan 0.000 0.530 206 G N 0.124 108.944 108.800 0.033 0.000 2.159 206 G HA2 -0.221 3.739 3.960 0.000 0.000 0.227 206 G HA3 -0.221 3.739 3.960 0.000 0.000 0.227 206 G C 0.381 175.301 174.900 0.033 0.000 0.986 206 G CA 0.402 45.524 45.100 0.038 0.000 0.651 206 G HN 0.784 nan 8.290 nan 0.000 0.523 207 T N -1.032 113.538 114.554 0.028 0.000 2.929 207 T HA 0.727 5.077 4.350 0.000 0.000 0.284 207 T C 1.571 176.288 174.700 0.029 0.000 1.014 207 T CA -0.376 61.739 62.100 0.024 0.000 1.051 207 T CB 1.725 70.603 68.868 0.016 0.000 1.028 207 T HN 0.477 nan 8.240 nan 0.000 0.485 208 L N 0.447 121.687 121.223 0.030 0.000 2.463 208 L HA 0.215 4.555 4.340 0.000 0.000 0.219 208 L C 1.907 178.791 176.870 0.024 0.000 1.088 208 L CA -0.077 54.785 54.840 0.037 0.000 0.849 208 L CB -0.975 41.112 42.059 0.046 0.000 1.012 208 L HN 0.495 nan 8.230 nan 0.000 0.468 209 N N 1.857 120.565 118.700 0.013 0.000 2.104 209 N HA -0.176 4.564 4.740 0.000 0.000 0.190 209 N C 2.009 177.510 175.510 -0.015 0.000 1.024 209 N CA 1.791 54.843 53.050 0.002 0.000 0.853 209 N CB -0.815 37.672 38.487 -0.000 0.000 1.008 209 N HN 0.382 nan 8.380 nan 0.000 0.424 210 V N -1.881 118.023 119.914 -0.016 0.000 2.490 210 V HA 0.005 4.125 4.120 0.000 0.000 0.250 210 V C 2.090 178.141 176.094 -0.072 0.000 1.061 210 V CA 1.621 63.897 62.300 -0.040 0.000 1.064 210 V CB -1.177 30.631 31.823 -0.026 0.000 0.670 210 V HN 0.284 nan 8.190 nan 0.000 0.461 211 A N 0.439 123.241 122.820 -0.031 0.000 1.897 211 A HA -0.007 4.313 4.320 0.000 0.000 0.215 211 A C 2.357 179.894 177.584 -0.080 0.000 1.181 211 A CA 1.871 53.889 52.037 -0.032 0.000 0.620 211 A CB -0.762 18.279 19.000 0.069 0.000 0.821 211 A HN 0.423 nan 8.150 nan 0.000 0.443 212 V N 0.893 120.790 119.914 -0.028 0.000 2.295 212 V HA -0.247 3.873 4.120 0.000 0.000 0.246 212 V C 2.149 178.201 176.094 -0.069 0.000 1.049 212 V CA 2.289 64.578 62.300 -0.018 0.000 1.024 212 V CB -0.848 30.982 31.823 0.012 0.000 0.648 212 V HN 0.495 nan 8.190 nan 0.000 0.447 213 D N 0.581 120.931 120.400 -0.084 0.000 2.123 213 D HA -0.152 4.488 4.640 0.000 0.000 0.196 213 D C 2.235 178.418 176.300 -0.195 0.000 0.992 213 D CA 1.711 55.651 54.000 -0.099 0.000 0.833 213 D CB -0.382 40.365 40.800 -0.087 0.000 0.954 213 D HN 0.452 nan 8.370 nan 0.000 0.455 214 A N 0.471 123.073 122.820 -0.363 0.000 1.902 214 A HA -0.197 4.123 4.320 0.000 0.000 0.217 214 A C 2.576 179.679 177.584 -0.801 0.000 1.181 214 A CA 1.398 52.967 52.037 -0.779 0.000 0.623 214 A CB -0.973 17.176 19.000 -1.419 0.000 0.818 214 A HN 0.352 nan 8.150 nan 0.000 0.443 215 C N -0.746 118.244 119.300 -0.515 0.000 2.432 215 C HA -0.117 4.343 4.460 0.000 0.000 0.277 215 C C 2.923 177.896 174.990 -0.028 0.000 1.249 215 C CA 1.131 60.065 59.018 -0.141 0.000 1.725 215 C CB -1.167 26.598 27.740 0.042 0.000 2.028 215 C HN 0.617 nan 8.230 nan 0.000 0.477 216 Q N 0.731 120.518 119.800 -0.022 0.000 2.084 216 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 216 Q C 2.511 178.622 176.000 0.185 0.000 0.978 216 Q CA 1.917 57.762 55.803 0.071 0.000 0.844 216 Q CB -0.650 28.133 28.738 0.074 0.000 0.898 216 Q HN 0.755 nan 8.270 nan 0.000 0.426 217 A N 1.157 124.031 122.820 0.089 0.000 1.898 217 A HA 0.001 4.321 4.320 0.000 0.000 0.216 217 A C 2.299 180.079 177.584 0.326 0.000 1.181 217 A CA 1.598 53.743 52.037 0.180 0.000 0.620 217 A CB -0.551 18.459 19.000 0.018 0.000 0.819 217 A HN 0.358 nan 8.150 nan 0.000 0.442 218 A N -0.473 122.435 122.820 0.147 0.000 2.119 218 A HA 0.324 4.644 4.320 0.000 0.000 0.217 218 A C 2.186 179.892 177.584 0.202 0.000 1.153 218 A CA 1.441 53.597 52.037 0.199 0.000 0.692 218 A CB -0.624 18.530 19.000 0.257 0.000 0.799 218 A HN 0.973 nan 8.150 nan 0.000 0.458 219 A N -1.048 121.862 122.820 0.151 0.000 2.206 219 A HA 0.169 4.489 4.320 0.000 0.000 0.211 219 A C 0.732 178.285 177.584 -0.052 0.000 1.158 219 A CA 0.267 52.320 52.037 0.026 0.000 0.761 219 A CB -0.408 18.565 19.000 -0.045 0.000 0.801 219 A HN 0.621 nan 8.150 nan 0.000 0.473 220 H N -0.832 118.278 119.070 0.066 0.000 2.488 220 H HA 0.438 4.994 4.556 0.000 0.000 0.347 220 H C 0.553 175.851 175.328 -0.050 0.000 1.174 220 H CA 0.298 56.322 56.048 -0.040 0.000 1.307 220 H CB 1.072 30.740 29.762 -0.157 0.000 1.517 220 H HN 0.164 nan 8.280 nan 0.000 0.554 221 S N 1.790 117.505 115.700 0.025 0.000 2.549 221 S HA 0.077 4.547 4.470 0.000 0.000 0.283 221 S C -0.658 173.854 174.600 -0.147 0.000 1.320 221 S CA -0.377 57.818 58.200 -0.010 0.000 1.058 221 S CB -0.031 63.156 63.200 -0.022 0.000 0.882 221 S HN 0.555 nan 8.310 nan 0.000 0.498 222 H N 2.623 121.760 119.070 0.111 0.000 2.731 222 H HA 0.410 4.966 4.556 0.000 0.000 0.368 222 H C -0.683 174.676 175.328 0.053 0.000 1.168 222 H CA -0.670 55.502 56.048 0.208 0.000 1.181 222 H CB 1.480 31.444 29.762 0.337 0.000 1.743 222 H HN 0.715 nan 8.280 nan 0.000 0.547 223 H N 1.987 121.205 119.070 0.247 0.000 2.589 223 H HA 0.278 4.834 4.556 0.000 0.000 0.335 223 H C -0.805 174.635 175.328 0.186 0.000 1.019 223 H CA -0.421 55.657 56.048 0.049 0.000 1.213 223 H CB 1.325 31.096 29.762 0.015 0.000 1.472 223 H HN 0.448 nan 8.280 nan 0.000 0.508 224 F N -0.522 119.490 119.950 0.103 0.000 2.741 224 F HA 0.479 5.006 4.527 0.000 0.000 0.313 224 F C -1.122 174.694 175.800 0.026 0.000 1.153 224 F CA -1.431 56.604 58.000 0.058 0.000 0.931 224 F CB 1.197 40.213 39.000 0.026 0.000 1.335 224 F HN 0.174 nan 8.300 nan 0.000 0.460 225 M N 1.818 121.564 119.600 0.243 0.000 2.185 225 M HA 0.597 5.077 4.480 0.000 0.000 0.357 225 M C 0.166 176.589 176.300 0.204 0.000 1.260 225 M CA 0.144 55.517 55.300 0.122 0.000 1.124 225 M CB 0.915 33.571 32.600 0.093 0.000 1.600 225 M HN 0.966 nan 8.290 nan 0.000 0.467 226 G N 1.765 110.616 108.800 0.086 0.000 2.727 226 G HA2 0.644 4.604 3.960 0.000 0.000 0.289 226 G HA3 0.644 4.604 3.960 0.000 0.000 0.289 226 G C -1.730 173.192 174.900 0.037 0.000 1.418 226 G CA -0.576 44.594 45.100 0.116 0.000 0.818 226 G HN 0.492 nan 8.290 nan 0.000 0.486 227 V N 0.974 120.912 119.914 0.039 0.000 2.472 227 V HA 0.596 4.716 4.120 0.000 0.000 0.290 227 V C 0.946 177.029 176.094 -0.018 0.000 1.037 227 V CA -0.281 62.027 62.300 0.013 0.000 0.908 227 V CB 1.268 33.111 31.823 0.033 0.000 0.985 227 V HN 1.104 nan 8.190 nan 0.000 0.454 228 T N 1.538 116.071 114.554 -0.034 0.000 2.847 228 T HA 0.308 4.658 4.350 0.000 0.000 0.279 228 T C 1.042 175.695 174.700 -0.079 0.000 0.984 228 T CA -0.675 61.386 62.100 -0.065 0.000 0.988 228 T CB 0.841 69.663 68.868 -0.077 0.000 1.040 228 T HN 0.562 nan 8.240 nan 0.000 0.528 229 K N -0.228 120.105 120.400 -0.113 0.000 2.218 229 K HA -0.174 4.146 4.320 0.000 0.000 0.205 229 K C 1.431 178.039 176.600 0.012 0.000 1.046 229 K CA 1.378 57.597 56.287 -0.114 0.000 0.933 229 K CB -0.319 32.104 32.500 -0.129 0.000 0.728 229 K HN 0.590 nan 8.250 nan 0.000 0.454 230 H N -0.822 118.197 119.070 -0.085 0.000 2.539 230 H HA 0.108 4.664 4.556 0.000 0.000 0.267 230 H C 1.194 176.488 175.328 -0.056 0.000 0.982 230 H CA 0.456 56.466 56.048 -0.065 0.000 1.146 230 H CB 0.381 30.116 29.762 -0.044 0.000 1.382 230 H HN 0.467 nan 8.280 nan 0.000 0.577 231 G N 0.431 109.256 108.800 0.043 0.000 2.143 231 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 231 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 231 G C 0.317 175.232 174.900 0.025 0.000 0.981 231 G CA 0.457 45.572 45.100 0.024 0.000 0.665 231 G HN 0.449 nan 8.290 nan 0.000 0.528 232 V N -2.176 117.753 119.914 0.025 0.000 2.667 232 V HA 0.945 5.065 4.120 0.000 0.000 0.308 232 V C 0.674 176.768 176.094 -0.000 0.000 1.048 232 V CA -0.777 61.529 62.300 0.010 0.000 0.928 232 V CB 1.564 33.395 31.823 0.013 0.000 1.004 232 V HN 1.697 nan 8.190 nan 0.000 0.444 233 A N 2.607 125.425 122.820 -0.003 0.000 2.477 233 A HA 0.822 5.142 4.320 0.000 0.000 0.246 233 A C 0.434 178.010 177.584 -0.014 0.000 1.078 233 A CA 0.471 52.506 52.037 -0.003 0.000 0.770 233 A CB -0.056 18.945 19.000 0.001 0.000 1.011 233 A HN 2.365 nan 8.150 nan 0.000 0.494 234 A N 1.913 124.718 122.820 -0.025 0.000 2.588 234 A HA 0.676 4.996 4.320 0.000 0.000 0.290 234 A C -0.724 176.824 177.584 -0.060 0.000 1.136 234 A CA -0.666 51.347 52.037 -0.040 0.000 0.681 234 A CB 0.518 19.486 19.000 -0.053 0.000 1.282 234 A HN 0.756 nan 8.150 nan 0.000 0.421 235 I N 1.607 122.136 120.570 -0.067 0.000 2.396 235 I HA 0.296 4.466 4.170 0.000 0.000 0.289 235 I C 0.064 176.068 176.117 -0.188 0.000 1.056 235 I CA 0.261 61.503 61.300 -0.096 0.000 1.365 235 I CB 1.362 39.338 38.000 -0.039 0.000 1.407 235 I HN 0.533 nan 8.210 nan 0.000 0.509 236 T N 4.529 118.857 114.554 -0.376 0.000 2.829 236 T HA 0.346 4.696 4.350 0.000 0.000 0.282 236 T C -0.012 174.336 174.700 -0.588 0.000 0.990 236 T CA -0.431 61.356 62.100 -0.523 0.000 1.028 236 T CB 1.170 69.523 68.868 -0.858 0.000 0.951 236 T HN 0.493 nan 8.240 nan 0.000 0.460 237 T N 3.207 117.500 114.554 -0.434 0.000 2.779 237 T HA 0.569 4.920 4.350 0.000 0.000 0.280 237 T C 0.527 175.033 174.700 -0.323 0.000 0.987 237 T CA -0.823 60.979 62.100 -0.496 0.000 0.966 237 T CB 1.111 69.696 68.868 -0.472 0.000 0.933 237 T HN 0.760 nan 8.240 nan 0.000 0.442 238 T N 0.022 114.440 114.554 -0.226 0.000 2.936 238 T HA 0.493 4.843 4.350 0.000 0.000 0.282 238 T C 1.033 175.698 174.700 -0.059 0.000 1.003 238 T CA -0.900 61.157 62.100 -0.070 0.000 1.005 238 T CB 1.793 70.725 68.868 0.106 0.000 1.097 238 T HN 0.470 nan 8.240 nan 0.000 0.532 239 K N 0.090 120.472 120.400 -0.030 0.000 2.356 239 K HA 0.417 4.737 4.320 0.000 0.000 0.195 239 K C 0.789 177.383 176.600 -0.011 0.000 1.037 239 K CA 0.630 56.897 56.287 -0.033 0.000 1.014 239 K CB -0.486 31.991 32.500 -0.040 0.000 0.815 239 K HN 1.247 nan 8.250 nan 0.000 0.507 240 G N 0.940 109.760 108.800 0.033 0.000 2.785 240 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 240 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 240 G C -1.520 173.375 174.900 -0.008 0.000 1.155 240 G CA -0.453 44.673 45.100 0.043 0.000 0.760 240 G HN 0.294 nan 8.290 nan 0.000 0.624 241 N N 0.824 119.529 118.700 0.008 0.000 2.524 241 N HA 0.339 5.079 4.740 0.000 0.000 0.261 241 N C 0.780 176.264 175.510 -0.042 0.000 0.998 241 N CA -0.566 52.465 53.050 -0.031 0.000 0.915 241 N CB 1.393 39.885 38.487 0.008 0.000 1.187 241 N HN 0.632 nan 8.380 nan 0.000 0.507 242 E N 0.990 121.078 120.200 -0.187 0.000 2.494 242 E HA 0.007 4.357 4.350 0.000 0.000 0.193 242 E C -0.286 176.274 176.600 -0.067 0.000 1.074 242 E CA 0.354 56.656 56.400 -0.163 0.000 0.867 242 E CB 0.132 29.698 29.700 -0.223 0.000 0.924 242 E HN 0.644 nan 8.360 nan 0.000 0.502 243 H N -0.882 118.270 119.070 0.136 0.000 2.507 243 H HA 0.233 4.789 4.556 0.000 0.000 0.281 243 H C -0.482 175.029 175.328 0.305 0.000 1.160 243 H CA -0.945 55.226 56.048 0.206 0.000 0.981 243 H CB 0.125 29.997 29.762 0.183 0.000 1.665 243 H HN 0.050 nan 8.280 nan 0.000 0.554 244 C N 1.509 121.026 119.300 0.362 0.000 2.364 244 C HA 0.574 5.034 4.460 0.000 0.000 0.356 244 C C -0.151 175.097 174.990 0.430 0.000 1.201 244 C CA -0.645 58.572 59.018 0.333 0.000 2.227 244 C CB -0.513 27.442 27.740 0.358 0.000 2.387 244 C HN 0.606 nan 8.230 nan 0.000 0.546 245 F N -0.575 119.543 119.950 0.281 0.000 2.686 245 F HA 0.752 5.279 4.527 0.000 0.000 0.311 245 F C -1.124 174.827 175.800 0.252 0.000 1.128 245 F CA -1.279 56.856 58.000 0.226 0.000 0.946 245 F CB 0.396 39.507 39.000 0.185 0.000 1.336 245 F HN 0.234 nan 8.300 nan 0.000 0.457 246 V N 2.857 122.985 119.914 0.357 0.000 2.465 246 V HA 0.401 4.521 4.120 0.000 0.000 0.279 246 V C 0.012 176.287 176.094 0.301 0.000 1.045 246 V CA -0.496 61.951 62.300 0.244 0.000 0.938 246 V CB 1.343 33.286 31.823 0.200 0.000 0.986 246 V HN 0.623 nan 8.190 nan 0.000 0.467 247 I N 5.676 126.370 120.570 0.207 0.000 2.339 247 I HA 0.369 4.539 4.170 0.000 0.000 0.290 247 I C -0.389 175.835 176.117 0.179 0.000 0.994 247 I CA -0.365 61.070 61.300 0.224 0.000 1.191 247 I CB 1.454 39.574 38.000 0.200 0.000 1.343 247 I HN 0.358 nan 8.210 nan 0.000 0.458 248 L N 7.451 128.786 121.223 0.187 0.000 2.278 248 L HA 0.352 4.692 4.340 0.000 0.000 0.287 248 L C 0.558 177.540 176.870 0.187 0.000 1.072 248 L CA -0.328 54.613 54.840 0.169 0.000 0.819 248 L CB 0.367 42.528 42.059 0.170 0.000 1.176 248 L HN 0.683 nan 8.230 nan 0.000 0.435 249 R N 1.647 122.245 120.500 0.165 0.000 2.590 249 R HA 0.459 4.799 4.340 0.000 0.000 0.410 249 R C 0.358 176.760 176.300 0.170 0.000 1.010 249 R CA -0.130 56.079 56.100 0.182 0.000 1.155 249 R CB -0.048 30.343 30.300 0.152 0.000 1.455 249 R HN 0.606 nan 8.270 nan 0.000 0.567 250 G N -0.503 108.386 108.800 0.149 0.000 2.601 250 G HA2 0.206 4.166 3.960 0.000 0.000 0.252 250 G HA3 0.206 4.166 3.960 0.000 0.000 0.252 250 G C 0.262 175.218 174.900 0.094 0.000 1.294 250 G CA 0.028 45.202 45.100 0.122 0.000 0.912 250 G HN 1.263 nan 8.290 nan 0.000 0.574 251 G N -2.510 106.338 108.800 0.081 0.000 2.350 251 G HA2 0.478 4.438 3.960 0.000 0.000 0.276 251 G HA3 0.478 4.438 3.960 0.000 0.000 0.276 251 G C 0.476 175.405 174.900 0.049 0.000 1.313 251 G CA 0.489 45.628 45.100 0.065 0.000 0.903 251 G HN 1.039 nan 8.290 nan 0.000 0.490 252 K N 0.256 120.680 120.400 0.039 0.000 2.103 252 K HA -0.125 4.195 4.320 0.000 0.000 0.207 252 K C 2.317 178.931 176.600 0.023 0.000 1.048 252 K CA 1.872 58.177 56.287 0.030 0.000 0.930 252 K CB -0.156 32.359 32.500 0.025 0.000 0.716 252 K HN 0.486 nan 8.250 nan 0.000 0.444 253 K N 0.008 120.420 120.400 0.021 0.000 2.525 253 K HA 0.065 4.385 4.320 0.000 0.000 0.192 253 K C 0.395 177.000 176.600 0.008 0.000 1.029 253 K CA 0.643 56.938 56.287 0.013 0.000 1.029 253 K CB 0.489 32.994 32.500 0.010 0.000 0.814 253 K HN 0.158 nan 8.250 nan 0.000 0.503 254 G N -0.124 108.685 108.800 0.016 0.000 2.353 254 G HA2 -0.042 3.918 3.960 0.000 0.000 0.424 254 G HA3 -0.042 3.918 3.960 0.000 0.000 0.424 254 G C -0.753 174.156 174.900 0.014 0.000 1.320 254 G CA -0.576 44.529 45.100 0.008 0.000 0.995 254 G HN 0.342 nan 8.290 nan 0.000 0.580 255 T N -1.566 112.986 114.554 -0.003 0.000 2.868 255 T HA 0.531 4.881 4.350 0.000 0.000 0.292 255 T C 0.608 175.250 174.700 -0.097 0.000 1.028 255 T CA 0.351 62.457 62.100 0.009 0.000 1.059 255 T CB 1.421 70.317 68.868 0.047 0.000 0.991 255 T HN 1.704 nan 8.240 nan 0.000 0.531 256 N N -0.350 118.326 118.700 -0.040 0.000 2.598 256 N HA 0.085 4.825 4.740 0.000 0.000 0.295 256 N C -0.175 175.338 175.510 0.005 0.000 1.729 256 N CA -0.837 52.178 53.050 -0.058 0.000 0.877 256 N CB -0.627 37.873 38.487 0.022 0.000 1.405 256 N HN 0.840 nan 8.380 nan 0.000 0.491 257 Y N -1.131 119.197 120.300 0.047 0.000 2.458 257 Y HA 0.361 4.912 4.550 0.000 0.000 0.254 257 Y C 0.128 176.044 175.900 0.027 0.000 1.120 257 Y CA -1.147 56.983 58.100 0.050 0.000 1.282 257 Y CB -0.204 38.281 38.460 0.042 0.000 1.109 257 Y HN 0.047 nan 8.280 nan 0.000 0.526 258 D N 1.057 121.301 120.400 -0.259 0.000 2.377 258 D HA 0.160 4.800 4.640 0.000 0.000 0.245 258 D C 1.240 177.521 176.300 -0.031 0.000 1.196 258 D CA 0.326 54.253 54.000 -0.122 0.000 0.962 258 D CB 1.825 42.472 40.800 -0.254 0.000 1.127 258 D HN 0.225 nan 8.370 nan 0.000 0.471 259 A N 0.917 123.733 122.820 -0.007 0.000 1.972 259 A HA -0.197 4.124 4.320 0.000 0.000 0.219 259 A C 2.124 179.705 177.584 -0.004 0.000 1.169 259 A CA 1.280 53.321 52.037 0.007 0.000 0.635 259 A CB -0.436 18.570 19.000 0.011 0.000 0.810 259 A HN 0.639 nan 8.150 nan 0.000 0.446 260 K N -0.281 120.105 120.400 -0.023 0.000 2.044 260 K HA -0.026 4.294 4.320 0.000 0.000 0.204 260 K C 2.335 178.923 176.600 -0.019 0.000 1.049 260 K CA 1.328 57.602 56.287 -0.020 0.000 0.945 260 K CB -0.209 32.274 32.500 -0.029 0.000 0.724 260 K HN 0.401 nan 8.250 nan 0.000 0.440 261 S N 1.124 116.802 115.700 -0.038 0.000 2.370 261 S HA -0.135 4.335 4.470 0.000 0.000 0.226 261 S C 2.163 176.769 174.600 0.008 0.000 1.033 261 S CA 1.243 59.429 58.200 -0.023 0.000 1.011 261 S CB -0.326 62.843 63.200 -0.050 0.000 0.852 261 S HN 0.033 nan 8.310 nan 0.000 0.457 262 V N 2.071 121.996 119.914 0.018 0.000 2.287 262 V HA -0.248 3.872 4.120 0.000 0.000 0.248 262 V C 2.696 178.811 176.094 0.034 0.000 1.053 262 V CA 1.793 64.118 62.300 0.041 0.000 1.027 262 V CB -1.274 30.580 31.823 0.052 0.000 0.646 262 V HN 0.563 nan 8.190 nan 0.000 0.447 263 A N 0.223 123.057 122.820 0.023 0.000 1.908 263 A HA -0.305 4.015 4.320 0.000 0.000 0.218 263 A C 2.279 179.875 177.584 0.020 0.000 1.181 263 A CA 2.194 54.243 52.037 0.020 0.000 0.627 263 A CB -0.549 18.458 19.000 0.012 0.000 0.818 263 A HN 0.779 nan 8.150 nan 0.000 0.445 264 E N -0.100 120.110 120.200 0.016 0.000 2.152 264 E HA 0.010 4.360 4.350 0.000 0.000 0.192 264 E C 1.974 178.589 176.600 0.025 0.000 0.983 264 E CA 1.025 57.434 56.400 0.016 0.000 0.818 264 E CB -0.353 29.352 29.700 0.008 0.000 0.758 264 E HN 0.461 nan 8.360 nan 0.000 0.467 265 A N 1.579 124.419 122.820 0.033 0.000 1.877 265 A HA -0.177 4.144 4.320 0.000 0.000 0.216 265 A C 2.102 179.714 177.584 0.047 0.000 1.186 265 A CA 1.763 53.827 52.037 0.046 0.000 0.620 265 A CB -0.382 18.655 19.000 0.062 0.000 0.822 265 A HN 0.204 nan 8.150 nan 0.000 0.443 266 K N -0.073 120.353 120.400 0.044 0.000 2.057 266 K HA -0.052 4.268 4.320 0.000 0.000 0.207 266 K C 2.203 178.824 176.600 0.035 0.000 1.049 266 K CA 1.184 57.496 56.287 0.042 0.000 0.931 266 K CB -0.400 32.123 32.500 0.038 0.000 0.714 266 K HN 0.429 nan 8.250 nan 0.000 0.440 267 A N 1.770 124.607 122.820 0.028 0.000 2.032 267 A HA -0.251 4.069 4.320 0.000 0.000 0.221 267 A C 1.804 179.403 177.584 0.024 0.000 1.165 267 A CA 1.638 53.689 52.037 0.024 0.000 0.645 267 A CB -0.431 18.580 19.000 0.018 0.000 0.807 267 A HN 0.426 nan 8.150 nan 0.000 0.453 268 Q N -0.586 119.231 119.800 0.028 0.000 2.360 268 Q HA 0.295 4.635 4.340 0.000 0.000 0.202 268 Q C -0.184 175.836 176.000 0.033 0.000 0.915 268 Q CA -0.173 55.647 55.803 0.028 0.000 0.943 268 Q CB -0.044 28.710 28.738 0.027 0.000 1.064 268 Q HN 0.577 nan 8.270 nan 0.000 0.511 269 L N 4.131 125.378 121.223 0.040 0.000 2.367 269 L HA 0.245 4.585 4.340 0.000 0.000 0.275 269 L C -1.810 175.084 176.870 0.040 0.000 1.129 269 L CA -1.750 53.118 54.840 0.047 0.000 0.839 269 L CB -0.013 42.080 42.059 0.057 0.000 1.133 269 L HN -0.036 nan 8.230 nan 0.000 0.453 270 P HA 0.167 nan 4.420 nan 0.000 0.274 270 P C -0.618 176.703 177.300 0.036 0.000 1.256 270 P CA -0.593 62.528 63.100 0.034 0.000 0.795 270 P CB 0.704 32.424 31.700 0.034 0.000 1.038 271 A N 0.207 123.045 122.820 0.029 0.000 2.520 271 A HA 0.390 4.710 4.320 0.000 0.000 0.235 271 A C 1.461 179.064 177.584 0.031 0.000 1.065 271 A CA 0.834 52.888 52.037 0.028 0.000 0.764 271 A CB -1.459 17.554 19.000 0.022 0.000 1.002 271 A HN 0.956 nan 8.150 nan 0.000 0.502 272 G N 0.950 109.770 108.800 0.034 0.000 2.179 272 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 272 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 272 G C 0.563 175.498 174.900 0.058 0.000 0.977 272 G CA 0.467 45.591 45.100 0.039 0.000 0.641 272 G HN 1.232 nan 8.290 nan 0.000 0.533 273 S N 1.268 117.006 115.700 0.064 0.000 2.560 273 S HA 0.373 4.843 4.470 0.000 0.000 0.284 273 S C 0.777 175.437 174.600 0.100 0.000 1.327 273 S CA -0.364 57.889 58.200 0.088 0.000 1.055 273 S CB 0.616 63.866 63.200 0.083 0.000 0.868 273 S HN 0.478 nan 8.310 nan 0.000 0.506 274 N N 0.888 119.673 118.700 0.141 0.000 2.379 274 N HA 0.303 5.043 4.740 0.000 0.000 0.260 274 N C 0.634 176.212 175.510 0.113 0.000 1.254 274 N CA -0.149 52.986 53.050 0.140 0.000 0.958 274 N CB 0.282 38.903 38.487 0.223 0.000 1.208 274 N HN 0.678 nan 8.380 nan 0.000 0.532 275 G N -0.293 108.534 108.800 0.044 0.000 2.606 275 G HA2 0.385 4.346 3.960 0.000 0.000 0.252 275 G HA3 0.385 4.346 3.960 0.000 0.000 0.252 275 G C 0.048 174.983 174.900 0.059 0.000 1.206 275 G CA -0.446 44.668 45.100 0.022 0.000 0.861 275 G HN 0.367 nan 8.290 nan 0.000 0.561 276 L N 0.323 121.593 121.223 0.079 0.000 2.375 276 L HA 0.473 4.813 4.340 0.000 0.000 0.271 276 L C 0.487 177.431 176.870 0.124 0.000 1.107 276 L CA -0.420 54.510 54.840 0.150 0.000 0.806 276 L CB 1.539 43.676 42.059 0.130 0.000 1.146 276 L HN 0.461 nan 8.230 nan 0.000 0.447 277 M N 3.255 123.000 119.600 0.241 0.000 2.383 277 M HA 0.546 5.026 4.480 0.000 0.000 0.325 277 M C -1.364 175.054 176.300 0.197 0.000 1.092 277 M CA -0.405 55.012 55.300 0.194 0.000 0.961 277 M CB 1.790 34.586 32.600 0.328 0.000 1.672 277 M HN 0.439 nan 8.290 nan 0.000 0.438 278 I N 3.473 124.139 120.570 0.159 0.000 2.362 278 I HA 0.251 4.421 4.170 0.000 0.000 0.289 278 I C -0.755 175.476 176.117 0.190 0.000 0.994 278 I CA -0.701 60.728 61.300 0.215 0.000 1.158 278 I CB 1.568 39.737 38.000 0.281 0.000 1.315 278 I HN 0.610 nan 8.210 nan 0.000 0.451 279 D N 5.700 126.227 120.400 0.213 0.000 2.325 279 D HA 0.074 4.714 4.640 0.000 0.000 0.251 279 D C 0.561 177.044 176.300 0.306 0.000 1.196 279 D CA 0.080 54.197 54.000 0.195 0.000 0.866 279 D CB 0.725 41.661 40.800 0.227 0.000 1.101 279 D HN 0.272 nan 8.370 nan 0.000 0.476 280 Y N 1.738 122.051 120.300 0.023 0.000 2.373 280 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 280 Y C 1.839 177.714 175.900 -0.042 0.000 1.129 280 Y CA 0.149 58.215 58.100 -0.057 0.000 1.226 280 Y CB -0.675 37.737 38.460 -0.079 0.000 1.000 280 Y HN 0.268 nan 8.280 nan 0.000 0.549 281 S N -2.174 113.612 115.700 0.144 0.000 2.566 281 S HA 0.383 4.853 4.470 0.000 0.000 0.277 281 S C -0.224 174.399 174.600 0.039 0.000 1.150 281 S CA 0.222 58.413 58.200 -0.015 0.000 1.032 281 S CB 0.217 63.272 63.200 -0.241 0.000 1.157 281 S HN 0.543 nan 8.310 nan 0.000 0.507 282 H N -0.949 118.169 119.070 0.081 0.000 1.452 282 H HA -0.220 4.336 4.556 0.000 0.000 0.090 282 H C 1.414 176.792 175.328 0.084 0.000 0.789 282 H CA 1.137 57.231 56.048 0.077 0.000 1.901 282 H CB -1.561 28.245 29.762 0.074 0.000 2.257 282 H HN 0.706 nan 8.280 nan 0.000 0.961 283 G N -0.348 108.596 108.800 0.240 0.000 2.462 283 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 283 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 283 G C 1.227 176.226 174.900 0.164 0.000 1.121 283 G CA 1.275 46.471 45.100 0.161 0.000 0.758 283 G HN 0.526 nan 8.290 nan 0.000 0.559 284 N N 0.218 119.036 118.700 0.198 0.000 2.515 284 N HA 0.034 4.774 4.740 0.000 0.000 0.185 284 N C 1.881 177.485 175.510 0.156 0.000 1.109 284 N CA 0.382 53.578 53.050 0.244 0.000 0.903 284 N CB 0.281 38.950 38.487 0.303 0.000 0.969 284 N HN 0.147 nan 8.380 nan 0.000 0.450 285 S N -0.014 115.741 115.700 0.093 0.000 2.535 285 S HA 0.140 4.610 4.470 0.000 0.000 0.214 285 S C 0.162 174.783 174.600 0.035 0.000 0.980 285 S CA -0.308 57.913 58.200 0.035 0.000 0.907 285 S CB -0.063 63.147 63.200 0.016 0.000 0.790 285 S HN 0.382 nan 8.310 nan 0.000 0.510 286 N N 0.884 119.622 118.700 0.063 0.000 2.735 286 N HA -0.192 4.548 4.740 0.000 0.000 0.248 286 N C -0.195 175.332 175.510 0.029 0.000 1.083 286 N CA 0.431 53.510 53.050 0.048 0.000 0.703 286 N CB -0.567 37.944 38.487 0.039 0.000 1.005 286 N HN 0.178 nan 8.380 nan 0.000 0.550 287 K N -1.655 118.766 120.400 0.036 0.000 3.434 287 K HA -0.166 4.154 4.320 0.000 0.000 0.303 287 K C -1.430 175.180 176.600 0.018 0.000 1.351 287 K CA 1.245 57.552 56.287 0.033 0.000 0.900 287 K CB -0.885 31.632 32.500 0.028 0.000 1.385 287 K HN 0.537 nan 8.250 nan 0.000 0.477 288 D N -0.558 119.839 120.400 -0.005 0.000 2.478 288 D HA 0.188 4.828 4.640 0.000 0.000 0.240 288 D C 0.737 176.972 176.300 -0.108 0.000 1.364 288 D CA -0.666 53.285 54.000 -0.082 0.000 0.987 288 D CB 0.254 40.972 40.800 -0.137 0.000 1.328 288 D HN -0.051 nan 8.370 nan 0.000 0.584 289 F N 3.167 123.100 119.950 -0.028 0.000 2.250 289 F HA -0.024 4.503 4.527 0.000 0.000 0.301 289 F C 1.639 177.420 175.800 -0.032 0.000 1.077 289 F CA 0.719 58.697 58.000 -0.036 0.000 1.348 289 F CB -0.405 38.575 39.000 -0.033 0.000 1.040 289 F HN 0.183 nan 8.300 nan 0.000 0.509 290 R N 0.716 120.713 120.500 -0.838 0.000 2.249 290 R HA -0.123 4.217 4.340 0.000 0.000 0.230 290 R C 1.365 177.531 176.300 -0.224 0.000 1.121 290 R CA 1.181 56.979 56.100 -0.503 0.000 0.997 290 R CB -0.702 29.259 30.300 -0.565 0.000 0.867 290 R HN 0.362 nan 8.270 nan 0.000 0.465 291 N N 0.697 119.289 118.700 -0.179 0.000 2.457 291 N HA -0.087 4.653 4.740 0.000 0.000 0.180 291 N C 1.338 176.759 175.510 -0.149 0.000 1.050 291 N CA 0.695 53.662 53.050 -0.137 0.000 0.906 291 N CB 0.106 38.532 38.487 -0.101 0.000 0.968 291 N HN 0.389 nan 8.380 nan 0.000 0.445 292 Q N 0.280 120.034 119.800 -0.078 0.000 2.096 292 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 292 Q C -0.742 175.163 176.000 -0.159 0.000 0.982 292 Q CA 1.381 57.151 55.803 -0.055 0.000 0.850 292 Q CB -0.857 27.943 28.738 0.105 0.000 0.901 292 Q HN 0.368 nan 8.270 nan 0.000 0.422 293 P HA -0.122 nan 4.420 nan 0.000 0.223 293 P C 0.505 177.680 177.300 -0.209 0.000 1.151 293 P CA 1.216 64.237 63.100 -0.131 0.000 0.787 293 P CB 0.049 31.707 31.700 -0.070 0.000 0.788 294 K N -0.750 119.518 120.400 -0.221 0.000 2.167 294 K HA -0.013 4.307 4.320 0.000 0.000 0.203 294 K C 1.847 178.228 176.600 -0.364 0.000 1.052 294 K CA 0.904 57.060 56.287 -0.217 0.000 0.956 294 K CB -0.589 31.818 32.500 -0.156 0.000 0.735 294 K HN 0.003 nan 8.250 nan 0.000 0.451 295 V N 1.842 121.399 119.914 -0.595 0.000 2.358 295 V HA -0.234 3.886 4.120 0.000 0.000 0.246 295 V C 2.010 177.551 176.094 -0.922 0.000 1.047 295 V CA 1.772 63.467 62.300 -1.009 0.000 1.035 295 V CB -0.652 30.455 31.823 -1.193 0.000 0.658 295 V HN 0.356 nan 8.190 nan 0.000 0.452 296 N N 0.901 118.989 118.700 -1.020 0.000 2.037 296 N HA -0.236 4.504 4.740 0.000 0.000 0.196 296 N C 1.487 176.825 175.510 -0.286 0.000 1.034 296 N CA 2.134 54.786 53.050 -0.663 0.000 0.861 296 N CB -0.317 38.010 38.487 -0.267 0.000 1.039 296 N HN 0.455 nan 8.380 nan 0.000 0.427 297 D N -0.652 119.614 120.400 -0.224 0.000 2.123 297 D HA -0.117 4.523 4.640 0.000 0.000 0.196 297 D C 2.012 178.263 176.300 -0.082 0.000 0.992 297 D CA 0.926 54.855 54.000 -0.117 0.000 0.833 297 D CB -0.466 40.278 40.800 -0.093 0.000 0.954 297 D HN 0.148 nan 8.370 nan 0.000 0.455 298 V N 0.433 120.290 119.914 -0.095 0.000 2.427 298 V HA -0.159 3.961 4.120 0.000 0.000 0.248 298 V C 2.555 178.666 176.094 0.028 0.000 1.051 298 V CA 0.850 63.159 62.300 0.014 0.000 1.048 298 V CB -0.198 31.726 31.823 0.167 0.000 0.666 298 V HN 0.058 nan 8.190 nan 0.000 0.456 299 V N -1.322 118.574 119.914 -0.031 0.000 2.379 299 V HA -0.235 3.885 4.120 0.000 0.000 0.245 299 V C 2.523 178.643 176.094 0.043 0.000 1.044 299 V CA 1.988 64.312 62.300 0.039 0.000 1.036 299 V CB -0.563 31.303 31.823 0.072 0.000 0.664 299 V HN 0.617 nan 8.190 nan 0.000 0.453 300 C N -0.176 119.133 119.300 0.015 0.000 2.413 300 C HA -0.206 4.254 4.460 0.000 0.000 0.276 300 C C 2.766 177.765 174.990 0.014 0.000 1.248 300 C CA 1.615 60.644 59.018 0.019 0.000 1.742 300 C CB -0.880 26.860 27.740 0.000 0.000 2.017 300 C HN 0.681 nan 8.230 nan 0.000 0.481 301 E N 0.262 120.468 120.200 0.009 0.000 2.058 301 E HA -0.271 4.079 4.350 0.000 0.000 0.194 301 E C 2.181 178.793 176.600 0.019 0.000 0.997 301 E CA 1.446 57.852 56.400 0.011 0.000 0.801 301 E CB -0.153 29.553 29.700 0.010 0.000 0.746 301 E HN 0.685 nan 8.360 nan 0.000 0.450 302 Q N 0.156 119.975 119.800 0.031 0.000 2.050 302 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 302 Q C 2.365 178.382 176.000 0.029 0.000 0.980 302 Q CA 1.633 57.456 55.803 0.034 0.000 0.840 302 Q CB -0.113 28.654 28.738 0.048 0.000 0.898 302 Q HN 0.405 nan 8.270 nan 0.000 0.424 303 I N 0.561 121.150 120.570 0.032 0.000 2.179 303 I HA -0.276 3.894 4.170 0.000 0.000 0.242 303 I C 2.402 178.529 176.117 0.016 0.000 1.088 303 I CA 1.012 62.328 61.300 0.026 0.000 1.357 303 I CB -0.433 37.585 38.000 0.030 0.000 1.051 303 I HN 0.178 nan 8.210 nan 0.000 0.409 304 A N 0.651 123.479 122.820 0.014 0.000 1.972 304 A HA -0.205 4.115 4.320 0.000 0.000 0.219 304 A C 1.830 179.419 177.584 0.008 0.000 1.169 304 A CA 1.906 53.948 52.037 0.008 0.000 0.635 304 A CB -0.911 18.092 19.000 0.006 0.000 0.810 304 A HN 0.489 nan 8.150 nan 0.000 0.446 305 N N -1.287 117.419 118.700 0.010 0.000 2.449 305 N HA 0.298 5.038 4.740 0.000 0.000 0.191 305 N C 0.905 176.421 175.510 0.010 0.000 1.161 305 N CA 0.771 53.826 53.050 0.009 0.000 0.863 305 N CB 0.287 38.780 38.487 0.010 0.000 0.980 305 N HN 0.602 nan 8.380 nan 0.000 0.458 306 G N 0.521 109.327 108.800 0.011 0.000 2.192 306 G HA2 -0.258 3.702 3.960 0.000 0.000 0.193 306 G HA3 -0.258 3.702 3.960 0.000 0.000 0.193 306 G C -0.072 174.836 174.900 0.013 0.000 0.999 306 G CA -0.460 44.646 45.100 0.010 0.000 0.659 306 G HN 0.323 nan 8.290 nan 0.000 0.503 307 E N 1.631 121.841 120.200 0.017 0.000 2.341 307 E HA 0.265 4.615 4.350 0.000 0.000 0.256 307 E C 1.260 177.871 176.600 0.019 0.000 1.125 307 E CA 0.091 56.504 56.400 0.022 0.000 0.939 307 E CB -0.027 29.691 29.700 0.030 0.000 0.991 307 E HN 0.336 nan 8.360 nan 0.000 0.458 308 N N 3.613 122.323 118.700 0.016 0.000 2.353 308 N HA 0.015 4.755 4.740 0.000 0.000 0.185 308 N C 0.717 176.235 175.510 0.014 0.000 1.098 308 N CA 0.729 53.786 53.050 0.012 0.000 0.872 308 N CB 0.464 38.956 38.487 0.009 0.000 0.970 308 N HN 0.479 nan 8.380 nan 0.000 0.467 309 A N 0.585 123.419 122.820 0.023 0.000 2.167 309 A HA 0.140 4.460 4.320 0.000 0.000 0.214 309 A C 1.005 178.608 177.584 0.031 0.000 1.151 309 A CA 0.184 52.239 52.037 0.030 0.000 0.735 309 A CB -0.130 18.894 19.000 0.040 0.000 0.802 309 A HN 0.128 nan 8.150 nan 0.000 0.467 310 I N 1.278 121.867 120.570 0.031 0.000 2.291 310 I HA 0.115 4.285 4.170 0.000 0.000 0.290 310 I C 1.243 177.362 176.117 0.003 0.000 1.050 310 I CA 0.112 61.434 61.300 0.037 0.000 1.245 310 I CB 1.425 39.460 38.000 0.058 0.000 1.405 310 I HN 0.285 nan 8.210 nan 0.000 0.478 311 T N 0.715 115.250 114.554 -0.032 0.000 3.010 311 T HA 0.370 4.720 4.350 0.000 0.000 0.257 311 T C 0.524 175.150 174.700 -0.124 0.000 1.020 311 T CA -0.222 61.829 62.100 -0.082 0.000 0.938 311 T CB 0.570 69.366 68.868 -0.121 0.000 1.049 311 T HN 0.601 nan 8.240 nan 0.000 0.522 312 G N 0.818 109.557 108.800 -0.101 0.000 2.692 312 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 312 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 312 G C -1.464 173.393 174.900 -0.073 0.000 1.423 312 G CA -0.317 44.706 45.100 -0.129 0.000 0.843 312 G HN 0.931 nan 8.290 nan 0.000 0.486 313 V N -1.917 117.913 119.914 -0.140 0.000 3.114 313 V HA 0.904 5.024 4.120 0.000 0.000 0.308 313 V C -0.691 175.230 176.094 -0.288 0.000 1.168 313 V CA -1.133 61.030 62.300 -0.228 0.000 1.015 313 V CB 1.925 33.495 31.823 -0.421 0.000 1.050 313 V HN 1.065 nan 8.190 nan 0.000 0.433 314 M N 3.670 123.073 119.600 -0.328 0.000 2.395 314 M HA 0.778 5.258 4.480 0.000 0.000 0.307 314 M C -2.088 174.033 176.300 -0.299 0.000 1.091 314 M CA -0.620 54.545 55.300 -0.225 0.000 0.919 314 M CB 1.883 34.462 32.600 -0.035 0.000 1.662 314 M HN 0.805 nan 8.290 nan 0.000 0.440 315 I N 3.412 123.857 120.570 -0.208 0.000 2.499 315 I HA 0.324 4.494 4.170 0.000 0.000 0.288 315 I C -0.810 175.263 176.117 -0.073 0.000 1.048 315 I CA -0.588 60.627 61.300 -0.142 0.000 1.062 315 I CB 2.316 40.225 38.000 -0.151 0.000 1.238 315 I HN 0.665 nan 8.210 nan 0.000 0.426 316 E N 4.367 124.531 120.200 -0.061 0.000 2.089 316 E HA 0.398 4.748 4.350 0.000 0.000 0.284 316 E C -0.787 175.784 176.600 -0.048 0.000 1.023 316 E CA -0.222 56.123 56.400 -0.093 0.000 0.819 316 E CB 1.645 31.254 29.700 -0.151 0.000 1.076 316 E HN 0.463 nan 8.360 nan 0.000 0.396 317 S N 3.798 119.470 115.700 -0.047 0.000 2.547 317 S HA 0.489 4.959 4.470 0.000 0.000 0.281 317 S C -1.090 173.477 174.600 -0.056 0.000 1.118 317 S CA -0.761 57.469 58.200 0.051 0.000 0.947 317 S CB 1.284 64.616 63.200 0.221 0.000 1.053 317 S HN 0.479 nan 8.310 nan 0.000 0.482 318 N N 2.198 120.934 118.700 0.059 0.000 2.902 318 N HA 0.493 5.233 4.740 0.000 0.000 0.268 318 N C 0.952 176.633 175.510 0.285 0.000 1.450 318 N CA -0.652 52.382 53.050 -0.026 0.000 0.819 318 N CB 1.171 39.588 38.487 -0.115 0.000 1.540 318 N HN 0.586 nan 8.380 nan 0.000 0.545 319 I N 0.494 121.204 120.570 0.233 0.000 2.179 319 I HA -0.169 4.001 4.170 0.000 0.000 0.242 319 I C 0.484 176.711 176.117 0.184 0.000 1.088 319 I CA 1.072 62.520 61.300 0.246 0.000 1.357 319 I CB -0.137 37.920 38.000 0.096 0.000 1.051 319 I HN 0.323 nan 8.210 nan 0.000 0.409 320 N N 0.801 119.544 118.700 0.073 0.000 2.402 320 N HA 0.224 4.964 4.740 0.000 0.000 0.294 320 N C -0.675 174.804 175.510 -0.053 0.000 1.203 320 N CA -0.533 52.539 53.050 0.038 0.000 0.838 320 N CB 1.309 39.815 38.487 0.031 0.000 1.306 320 N HN 0.199 nan 8.380 nan 0.000 0.510 321 E N -0.284 119.853 120.200 -0.106 0.000 2.342 321 E HA 0.507 4.857 4.350 0.000 0.000 0.257 321 E C 0.592 176.912 176.600 -0.466 0.000 1.150 321 E CA -0.581 55.616 56.400 -0.339 0.000 0.926 321 E CB 0.483 30.003 29.700 -0.301 0.000 1.074 321 E HN 0.655 nan 8.360 nan 0.000 0.449 322 G N 1.095 109.322 108.800 -0.955 0.000 2.584 322 G HA2 -0.186 3.775 3.960 0.000 0.000 0.229 322 G HA3 -0.186 3.775 3.960 0.000 0.000 0.229 322 G C -0.689 174.018 174.900 -0.322 0.000 1.320 322 G CA -0.002 44.715 45.100 -0.639 0.000 0.891 322 G HN 1.209 nan 8.290 nan 0.000 0.573 323 N N -0.775 117.833 118.700 -0.153 0.000 3.243 323 N HA 0.653 5.393 4.740 0.000 0.000 0.280 323 N C -0.823 174.645 175.510 -0.069 0.000 1.545 323 N CA 0.089 53.079 53.050 -0.100 0.000 0.854 323 N CB 1.047 39.494 38.487 -0.067 0.000 1.612 323 N HN 1.626 nan 8.380 nan 0.000 0.577 324 Q N -1.267 118.487 119.800 -0.077 0.000 2.426 324 Q HA 0.625 4.965 4.340 0.000 0.000 0.278 324 Q C -0.755 175.189 176.000 -0.094 0.000 1.007 324 Q CA -1.239 54.518 55.803 -0.076 0.000 0.850 324 Q CB 1.442 30.127 28.738 -0.089 0.000 1.427 324 Q HN 0.755 nan 8.270 nan 0.000 0.391 325 G N 1.158 109.912 108.800 -0.077 0.000 2.616 325 G HA2 0.512 4.472 3.960 0.000 0.000 0.268 325 G HA3 0.512 4.472 3.960 0.000 0.000 0.268 325 G C -0.548 174.276 174.900 -0.126 0.000 1.213 325 G CA -0.916 44.132 45.100 -0.086 0.000 0.926 325 G HN 0.561 nan 8.290 nan 0.000 0.523 326 I N 2.314 122.805 120.570 -0.131 0.000 2.307 326 I HA 0.296 4.466 4.170 0.000 0.000 0.289 326 I C -1.539 174.510 176.117 -0.112 0.000 1.021 326 I CA -1.068 60.132 61.300 -0.168 0.000 1.224 326 I CB 1.401 39.281 38.000 -0.201 0.000 1.376 326 I HN 0.363 nan 8.210 nan 0.000 0.470 333 G N 0.553 109.326 108.800 -0.045 0.000 3.141 333 G HA2 0.460 4.420 3.960 0.000 0.000 0.218 333 G HA3 0.460 4.420 3.960 0.000 0.000 0.218 333 G C 0.147 175.022 174.900 -0.041 0.000 1.170 333 G CA 0.271 45.348 45.100 -0.038 0.000 0.769 333 G HN 0.354 nan 8.290 nan 0.000 0.546 334 L N 0.670 121.863 121.223 -0.049 0.000 2.380 334 L HA 0.346 4.686 4.340 0.000 0.000 0.273 334 L C 0.474 177.349 176.870 0.007 0.000 1.138 334 L CA -0.563 54.244 54.840 -0.055 0.000 0.832 334 L CB 0.526 42.521 42.059 -0.107 0.000 1.124 334 L HN -0.071 nan 8.230 nan 0.000 0.454 335 K N 1.679 122.083 120.400 0.007 0.000 2.382 335 K HA 0.089 4.409 4.320 0.000 0.000 0.275 335 K C -0.581 176.077 176.600 0.097 0.000 1.009 335 K CA -0.456 55.862 56.287 0.052 0.000 0.970 335 K CB 0.333 32.851 32.500 0.030 0.000 0.934 335 K HN 0.458 nan 8.250 nan 0.000 0.479 336 Y N 0.896 121.204 120.300 0.013 0.000 2.526 336 Y HA 0.085 4.635 4.550 0.000 0.000 0.330 336 Y C 1.217 177.129 175.900 0.020 0.000 1.156 336 Y CA 1.298 59.408 58.100 0.018 0.000 1.419 336 Y CB 0.417 38.879 38.460 0.003 0.000 1.250 336 Y HN 0.949 nan 8.280 nan 0.000 0.540 337 G N 3.899 112.322 108.800 -0.627 0.000 2.249 337 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 337 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 337 G C -0.859 173.945 174.900 -0.161 0.000 1.036 337 G CA 0.361 45.177 45.100 -0.474 0.000 0.824 337 G HN 0.724 nan 8.290 nan 0.000 0.504 338 V N 0.050 119.916 119.914 -0.080 0.000 2.495 338 V HA 0.680 4.800 4.120 0.000 0.000 0.298 338 V C 0.899 176.983 176.094 -0.018 0.000 1.031 338 V CA -0.212 62.055 62.300 -0.055 0.000 0.871 338 V CB 1.810 33.602 31.823 -0.050 0.000 0.988 338 V HN 0.582 nan 8.190 nan 0.000 0.432 339 S N 3.806 119.473 115.700 -0.054 0.000 2.549 339 S HA 0.173 4.643 4.470 0.000 0.000 0.286 339 S C 0.891 175.435 174.600 -0.093 0.000 1.314 339 S CA -0.185 57.994 58.200 -0.035 0.000 1.062 339 S CB 0.101 63.262 63.200 -0.065 0.000 0.865 339 S HN 0.715 nan 8.310 nan 0.000 0.498 340 I N 2.427 122.908 120.570 -0.148 0.000 3.928 340 I HA 0.251 4.421 4.170 0.000 0.000 0.335 340 I C 0.735 176.811 176.117 -0.068 0.000 1.325 340 I CA -0.299 60.860 61.300 -0.234 0.000 1.107 340 I CB -0.377 37.285 38.000 -0.562 0.000 1.014 340 I HN 0.636 nan 8.210 nan 0.000 0.400 341 T N -2.467 112.107 114.554 0.033 0.000 1.654 341 T HA 0.308 4.658 4.350 0.000 0.000 0.183 341 T C 0.052 174.783 174.700 0.052 0.000 0.710 341 T CA -0.425 61.735 62.100 0.099 0.000 1.182 341 T CB -0.283 68.704 68.868 0.198 0.000 3.311 341 T HN 0.008 nan 8.240 nan 0.000 0.424 342 D N 2.014 122.449 120.400 0.058 0.000 2.400 342 D HA 0.474 5.114 4.640 0.000 0.000 0.238 342 D C 0.155 176.437 176.300 -0.030 0.000 1.157 342 D CA 0.063 54.075 54.000 0.019 0.000 0.889 342 D CB 0.433 41.230 40.800 -0.005 0.000 1.199 342 D HN 0.816 nan 8.370 nan 0.000 0.436 343 A N 1.360 124.168 122.820 -0.021 0.000 2.440 343 A HA 0.347 4.667 4.320 0.000 0.000 0.251 343 A C -0.017 177.486 177.584 -0.135 0.000 1.089 343 A CA -0.330 51.654 52.037 -0.088 0.000 0.779 343 A CB 0.131 19.173 19.000 0.070 0.000 1.022 343 A HN 0.627 nan 8.150 nan 0.000 0.492 344 C N 1.817 120.935 119.300 -0.303 0.000 2.562 344 C HA 0.651 5.111 4.460 0.000 0.000 0.332 344 C C 0.546 175.330 174.990 -0.343 0.000 1.201 344 C CA -0.674 58.211 59.018 -0.221 0.000 1.803 344 C CB 0.789 28.429 27.740 -0.167 0.000 2.328 344 C HN 0.852 nan 8.230 nan 0.000 0.500 345 I N 1.114 121.658 120.570 -0.043 0.000 2.779 345 I HA 0.608 4.778 4.170 0.000 0.000 0.285 345 I C 0.711 176.830 176.117 0.003 0.000 1.134 345 I CA 0.261 61.593 61.300 0.054 0.000 1.398 345 I CB 0.028 38.117 38.000 0.147 0.000 1.404 345 I HN 0.710 nan 8.210 nan 0.000 0.587 346 G N 3.484 112.301 108.800 0.030 0.000 2.563 346 G HA2 0.039 3.999 3.960 0.000 0.000 0.283 346 G HA3 0.039 3.999 3.960 0.000 0.000 0.283 346 G C 0.158 175.150 174.900 0.154 0.000 1.309 346 G CA -0.651 44.502 45.100 0.089 0.000 1.022 346 G HN 1.054 nan 8.290 nan 0.000 0.501 347 W N -0.092 121.246 121.300 0.063 0.000 2.379 347 W HA -0.094 4.567 4.660 0.000 0.000 0.307 347 W C 2.023 178.557 176.519 0.026 0.000 1.200 347 W CA 1.640 59.016 57.345 0.051 0.000 1.297 347 W CB 0.079 29.553 29.460 0.024 0.000 1.140 347 W HN 0.648 nan 8.180 nan 0.000 0.507 348 E N 0.212 120.357 120.200 -0.092 0.000 2.058 348 E HA -0.208 4.142 4.350 0.000 0.000 0.194 348 E C 2.098 178.564 176.600 -0.223 0.000 0.997 348 E CA 2.814 59.107 56.400 -0.179 0.000 0.801 348 E CB -1.023 28.677 29.700 -0.001 0.000 0.746 348 E HN 0.072 nan 8.360 nan 0.000 0.450 349 T N 0.207 114.689 114.554 -0.120 0.000 2.788 349 T HA -0.146 4.204 4.350 0.000 0.000 0.268 349 T C 1.862 176.464 174.700 -0.164 0.000 1.044 349 T CA 1.742 63.788 62.100 -0.091 0.000 1.139 349 T CB -0.535 68.334 68.868 0.002 0.000 0.867 349 T HN 0.236 nan 8.240 nan 0.000 0.454 350 T N 2.194 116.597 114.554 -0.252 0.000 2.684 350 T HA -0.126 4.224 4.350 0.000 0.000 0.267 350 T C 1.913 176.341 174.700 -0.452 0.000 1.036 350 T CA 1.303 63.209 62.100 -0.324 0.000 1.148 350 T CB -0.327 68.324 68.868 -0.361 0.000 0.863 350 T HN 0.552 nan 8.240 nan 0.000 0.436 351 E N 0.857 120.621 120.200 -0.727 0.000 2.085 351 E HA -0.181 4.169 4.350 0.000 0.000 0.194 351 E C 2.094 178.530 176.600 -0.273 0.000 0.994 351 E CA 1.230 57.302 56.400 -0.547 0.000 0.801 351 E CB -0.176 29.220 29.700 -0.507 0.000 0.743 351 E HN 0.428 nan 8.360 nan 0.000 0.453 352 D N 0.273 120.540 120.400 -0.221 0.000 2.097 352 D HA -0.115 4.525 4.640 0.000 0.000 0.195 352 D C 2.117 178.361 176.300 -0.094 0.000 0.989 352 D CA 0.708 54.633 54.000 -0.126 0.000 0.827 352 D CB -0.251 40.490 40.800 -0.097 0.000 0.966 352 D HN -0.006 nan 8.370 nan 0.000 0.456 353 V N 1.041 120.900 119.914 -0.092 0.000 2.295 353 V HA -0.212 3.908 4.120 0.000 0.000 0.246 353 V C 2.612 178.690 176.094 -0.026 0.000 1.049 353 V CA 1.193 63.474 62.300 -0.031 0.000 1.024 353 V CB -0.387 31.446 31.823 0.016 0.000 0.648 353 V HN 0.203 nan 8.190 nan 0.000 0.447 354 L N -0.965 120.214 121.223 -0.073 0.000 2.141 354 L HA -0.133 4.207 4.340 0.000 0.000 0.209 354 L C 2.701 179.543 176.870 -0.047 0.000 1.094 354 L CA 1.135 55.939 54.840 -0.060 0.000 0.763 354 L CB -0.484 41.520 42.059 -0.093 0.000 0.908 354 L HN 0.208 nan 8.230 nan 0.000 0.437 355 R N 0.630 121.093 120.500 -0.061 0.000 2.081 355 R HA -0.179 4.161 4.340 0.000 0.000 0.235 355 R C 2.244 178.527 176.300 -0.029 0.000 1.131 355 R CA 1.490 57.563 56.100 -0.044 0.000 0.960 355 R CB -0.235 30.033 30.300 -0.053 0.000 0.856 355 R HN 0.153 nan 8.270 nan 0.000 0.436 356 K N -0.104 120.279 120.400 -0.028 0.000 2.057 356 K HA -0.039 4.281 4.320 0.000 0.000 0.206 356 K C 1.925 178.523 176.600 -0.004 0.000 1.050 356 K CA 1.078 57.354 56.287 -0.018 0.000 0.935 356 K CB -0.222 32.265 32.500 -0.021 0.000 0.715 356 K HN 0.162 nan 8.250 nan 0.000 0.439 357 L N 0.326 121.552 121.223 0.006 0.000 2.046 357 L HA -0.148 4.192 4.340 0.000 0.000 0.208 357 L C 2.330 179.201 176.870 0.003 0.000 1.077 357 L CA 1.581 56.433 54.840 0.020 0.000 0.747 357 L CB -0.600 41.477 42.059 0.030 0.000 0.896 357 L HN 0.378 nan 8.230 nan 0.000 0.432 358 A N -0.074 122.741 122.820 -0.009 0.000 1.917 358 A HA -0.276 4.044 4.320 0.000 0.000 0.219 358 A C 2.442 180.021 177.584 -0.008 0.000 1.182 358 A CA 2.001 54.031 52.037 -0.012 0.000 0.633 358 A CB -0.845 18.146 19.000 -0.016 0.000 0.819 358 A HN 0.570 nan 8.150 nan 0.000 0.448 359 A N -0.276 122.539 122.820 -0.008 0.000 1.883 359 A HA 0.122 4.442 4.320 0.000 0.000 0.217 359 A C 2.538 180.119 177.584 -0.004 0.000 1.186 359 A CA 2.314 54.347 52.037 -0.007 0.000 0.624 359 A CB -1.092 17.902 19.000 -0.009 0.000 0.822 359 A HN 1.150 nan 8.150 nan 0.000 0.444 360 A N -0.600 122.220 122.820 -0.000 0.000 1.902 360 A HA -0.015 4.305 4.320 0.000 0.000 0.217 360 A C 2.232 179.818 177.584 0.003 0.000 1.181 360 A CA 1.783 53.823 52.037 0.004 0.000 0.623 360 A CB -1.041 17.966 19.000 0.011 0.000 0.818 360 A HN 0.411 nan 8.150 nan 0.000 0.443 361 V N 0.285 120.200 119.914 0.001 0.000 2.282 361 V HA -0.343 3.777 4.120 0.000 0.000 0.249 361 V C 2.702 178.793 176.094 -0.004 0.000 1.057 361 V CA 2.460 64.758 62.300 -0.003 0.000 1.032 361 V CB -0.848 30.970 31.823 -0.008 0.000 0.645 361 V HN 0.555 nan 8.190 nan 0.000 0.447 362 R N -0.619 119.878 120.500 -0.005 0.000 2.073 362 R HA -0.220 4.120 4.340 0.000 0.000 0.234 362 R C 2.410 178.708 176.300 -0.003 0.000 1.134 362 R CA 1.663 57.761 56.100 -0.004 0.000 0.952 362 R CB -0.492 29.805 30.300 -0.005 0.000 0.850 362 R HN 0.385 nan 8.270 nan 0.000 0.433 363 Q N 1.164 120.963 119.800 -0.002 0.000 2.135 363 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 363 Q C 1.945 177.945 176.000 0.001 0.000 0.981 363 Q CA 1.658 57.461 55.803 -0.000 0.000 0.856 363 Q CB -0.243 28.495 28.738 0.000 0.000 0.902 363 Q HN 0.196 nan 8.270 nan 0.000 0.425 364 R N -0.464 120.037 120.500 0.001 0.000 2.081 364 R HA -0.071 4.269 4.340 0.000 0.000 0.235 364 R C 2.175 178.475 176.300 0.001 0.000 1.131 364 R CA 1.288 57.389 56.100 0.002 0.000 0.960 364 R CB -0.029 30.273 30.300 0.003 0.000 0.856 364 R HN 0.192 nan 8.270 nan 0.000 0.436 365 R N 0.187 120.686 120.500 -0.001 0.000 2.105 365 R HA -0.136 4.204 4.340 0.000 0.000 0.239 365 R C 1.991 178.290 176.300 -0.001 0.000 1.135 365 R CA 1.320 57.419 56.100 -0.002 0.000 0.967 365 R CB -0.201 30.097 30.300 -0.003 0.000 0.861 365 R HN 0.313 nan 8.270 nan 0.000 0.442 366 E N 0.415 120.615 120.200 -0.000 0.000 2.072 366 E HA -0.091 4.259 4.350 0.000 0.000 0.190 366 E C 2.210 178.810 176.600 0.001 0.000 0.982 366 E CA 0.797 57.197 56.400 -0.000 0.000 0.803 366 E CB -0.185 29.515 29.700 -0.000 0.000 0.755 366 E HN 0.111 nan 8.360 nan 0.000 0.453 367 V N 2.552 122.467 119.914 0.002 0.000 2.407 367 V HA -0.214 3.906 4.120 0.000 0.000 0.248 367 V C 1.798 177.893 176.094 0.003 0.000 1.055 367 V CA 1.502 63.804 62.300 0.003 0.000 1.049 367 V CB -0.471 31.355 31.823 0.004 0.000 0.662 367 V HN 0.203 nan 8.190 nan 0.000 0.455 368 N N -0.173 118.528 118.700 0.002 0.000 2.459 368 N HA -0.026 4.714 4.740 0.000 0.000 0.181 368 N C 0.894 176.405 175.510 0.002 0.000 1.046 368 N CA 0.645 53.696 53.050 0.002 0.000 0.904 368 N CB 0.009 38.497 38.487 0.002 0.000 0.964 368 N HN 0.572 nan 8.380 nan 0.000 0.444 369 K N 0.000 120.401 120.400 0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 0.000 0.000 0.191 369 K CA 0.000 56.288 56.287 0.001 0.000 0.838 369 K CB 0.000 32.500 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543