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 3lx4_1_A DATA FIRST_RESID 25 DATA SEQUENCE LSHVQQALAE LAKPKDDPTR KHVCVQVAPA VRVAIAETLG LAPGATTPKQ DATA SEQUENCE LAEGLRRLGF DEVFDTLFGA DLTIMEEGSE LLHRLTEHLE AXXXXXEPLP DATA SEQUENCE MFTSCCPGWI AMLEKSYPDL IPYVSSCKSP QMMLAAMVKS YLAEKKGIAP DATA SEQUENCE KDMVMVSIMP CTRKQSEADR DWFCVDXXXT LRQLDHVITT VELGNIFKER DATA SEQUENCE GINLAELPEG EWDNPMGVGS GAGVLFGTTG GVMEAALRTA YELFTGTPLP DATA SEQUENCE RLSLSEVRGM DGIKETNITM VPAPGSKFEE LLKHRAAXXX XXXXXXXXGP DATA SEQUENCE LAWDGGAGFT SEDGRGGITL RVAVANGLGN AKKLITKMQA GEAKYDFVEI DATA SEQUENCE MACPAGCVGG GGQPRSTDKA ITQKRQAALY NLDEKSTLRR SHENPSIREL DATA SEQUENCE YDTYLGEPLG HKAHELLHTH YVAGGV 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.799 176.870 -0.119 0.000 1.165 25 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 25 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 26 S N 0.201 115.845 115.700 -0.094 0.000 2.596 26 S HA 0.196 4.666 4.470 -0.000 0.000 0.260 26 S C 1.033 175.550 174.600 -0.137 0.000 1.336 26 S CA -0.337 57.812 58.200 -0.085 0.000 0.993 26 S CB 0.708 63.892 63.200 -0.027 0.000 0.923 26 S HN 0.673 nan 8.310 nan 0.000 0.567 27 H N 0.419 119.477 119.070 -0.020 0.000 2.421 27 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 27 H C 2.088 177.314 175.328 -0.170 0.000 1.087 27 H CA 1.568 57.588 56.048 -0.046 0.000 1.330 27 H CB -0.334 29.491 29.762 0.105 0.000 1.388 27 H HN 0.429 nan 8.280 nan 0.000 0.526 28 V N 1.228 121.150 119.914 0.014 0.000 2.287 28 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 28 V C 2.421 178.454 176.094 -0.101 0.000 1.053 28 V CA 1.781 64.057 62.300 -0.039 0.000 1.027 28 V CB -0.434 31.376 31.823 -0.022 0.000 0.646 28 V HN 0.419 nan 8.190 nan 0.000 0.447 29 Q N -0.709 119.030 119.800 -0.102 0.000 2.084 29 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 29 Q C 2.380 178.288 176.000 -0.154 0.000 0.978 29 Q CA 1.820 57.557 55.803 -0.110 0.000 0.844 29 Q CB -0.209 28.477 28.738 -0.087 0.000 0.898 29 Q HN 0.698 nan 8.270 nan 0.000 0.426 30 Q N 0.143 119.809 119.800 -0.225 0.000 2.061 30 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 30 Q C 2.192 178.001 176.000 -0.318 0.000 0.984 30 Q CA 1.389 57.029 55.803 -0.272 0.000 0.846 30 Q CB -0.298 28.239 28.738 -0.335 0.000 0.902 30 Q HN 0.390 nan 8.270 nan 0.000 0.421 31 A N 1.065 123.603 122.820 -0.471 0.000 1.883 31 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 31 A C 2.100 179.588 177.584 -0.160 0.000 1.186 31 A CA 1.292 53.180 52.037 -0.247 0.000 0.624 31 A CB -0.774 18.155 19.000 -0.118 0.000 0.822 31 A HN 0.301 nan 8.150 nan 0.000 0.444 32 L N -0.975 120.156 121.223 -0.153 0.000 2.141 32 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 32 L C 3.073 179.868 176.870 -0.126 0.000 1.094 32 L CA 0.883 55.638 54.840 -0.141 0.000 0.763 32 L CB -0.558 41.434 42.059 -0.112 0.000 0.908 32 L HN 0.462 nan 8.230 nan 0.000 0.437 33 A N -0.208 122.546 122.820 -0.110 0.000 1.902 33 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 33 A C 2.201 179.738 177.584 -0.079 0.000 1.181 33 A CA 1.345 53.331 52.037 -0.085 0.000 0.623 33 A CB -0.291 18.666 19.000 -0.071 0.000 0.818 33 A HN 0.353 nan 8.150 nan 0.000 0.443 34 E N 0.109 120.263 120.200 -0.078 0.000 2.077 34 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 34 E C 1.958 178.496 176.600 -0.104 0.000 0.989 34 E CA 1.013 57.377 56.400 -0.060 0.000 0.800 34 E CB -0.394 29.299 29.700 -0.011 0.000 0.746 34 E HN 0.684 nan 8.360 nan 0.000 0.452 35 L N 0.371 121.495 121.223 -0.165 0.000 2.291 35 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 35 L C 2.383 179.162 176.870 -0.152 0.000 1.120 35 L CA 0.614 55.322 54.840 -0.220 0.000 0.799 35 L CB -0.335 41.513 42.059 -0.353 0.000 0.925 35 L HN 0.031 nan 8.230 nan 0.000 0.446 36 A N -0.310 122.440 122.820 -0.117 0.000 2.066 36 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 36 A C 1.053 178.593 177.584 -0.072 0.000 1.157 36 A CA 0.450 52.434 52.037 -0.087 0.000 0.670 36 A CB -0.195 18.761 19.000 -0.074 0.000 0.804 36 A HN 0.226 nan 8.150 nan 0.000 0.453 37 K N 1.177 121.534 120.400 -0.072 0.000 2.412 37 K HA 0.246 4.566 4.320 -0.000 0.000 0.281 37 K C -2.618 173.944 176.600 -0.065 0.000 1.027 37 K CA -1.623 54.627 56.287 -0.061 0.000 0.989 37 K CB 0.134 32.600 32.500 -0.056 0.000 0.935 37 K HN 0.112 nan 8.250 nan 0.000 0.475 38 P HA -0.025 nan 4.420 nan 0.000 0.267 38 P C 0.020 177.284 177.300 -0.060 0.000 1.200 38 P CA 0.029 63.097 63.100 -0.052 0.000 0.772 38 P CB 0.555 32.230 31.700 -0.041 0.000 0.855 39 K N 1.448 121.811 120.400 -0.061 0.000 2.280 39 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 39 K C 1.063 177.622 176.600 -0.069 0.000 1.047 39 K CA 1.508 57.752 56.287 -0.072 0.000 0.942 39 K CB -0.197 32.265 32.500 -0.064 0.000 0.739 39 K HN 0.611 nan 8.250 nan 0.000 0.457 40 D N 0.018 120.387 120.400 -0.051 0.000 2.339 40 D HA -0.083 4.557 4.640 -0.000 0.000 0.217 40 D C 0.141 176.417 176.300 -0.040 0.000 1.050 40 D CA 0.004 53.979 54.000 -0.042 0.000 0.856 40 D CB -0.170 40.611 40.800 -0.031 0.000 0.922 40 D HN -0.085 nan 8.370 nan 0.000 0.518 41 D N 1.929 122.302 120.400 -0.044 0.000 2.458 41 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 41 D C -1.181 175.097 176.300 -0.038 0.000 1.146 41 D CA -1.310 52.667 54.000 -0.038 0.000 0.877 41 D CB 1.805 42.581 40.800 -0.041 0.000 1.176 41 D HN -0.011 nan 8.370 nan 0.000 0.461 42 P HA -0.110 nan 4.420 nan 0.000 0.222 42 P C 0.957 178.245 177.300 -0.020 0.000 1.147 42 P CA 1.089 64.176 63.100 -0.022 0.000 0.790 42 P CB -0.024 31.668 31.700 -0.014 0.000 0.780 43 T N -4.087 110.454 114.554 -0.022 0.000 3.122 43 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 43 T C 0.818 175.503 174.700 -0.025 0.000 1.067 43 T CA -0.513 61.577 62.100 -0.017 0.000 0.966 43 T CB -0.415 68.446 68.868 -0.012 0.000 1.002 43 T HN -0.103 nan 8.240 nan 0.000 0.542 44 R N 2.298 122.772 120.500 -0.045 0.000 2.489 44 R HA 0.318 4.657 4.340 -0.000 0.000 0.287 44 R C -0.273 175.979 176.300 -0.079 0.000 1.053 44 R CA 0.074 56.134 56.100 -0.066 0.000 1.036 44 R CB 0.203 30.449 30.300 -0.090 0.000 0.966 44 R HN 0.277 nan 8.270 nan 0.000 0.432 45 K N 2.759 123.127 120.400 -0.054 0.000 2.106 45 K HA 0.241 4.561 4.320 -0.000 0.000 0.246 45 K C -0.438 176.122 176.600 -0.067 0.000 0.987 45 K CA -0.863 55.411 56.287 -0.021 0.000 0.904 45 K CB 0.844 33.374 32.500 0.050 0.000 1.071 45 K HN 0.622 nan 8.250 nan 0.000 0.453 46 H N 0.914 120.005 119.070 0.035 0.000 2.848 46 H HA 0.114 4.670 4.556 -0.000 0.000 0.317 46 H C -0.578 174.794 175.328 0.073 0.000 1.046 46 H CA 0.012 56.087 56.048 0.046 0.000 1.470 46 H CB 0.538 30.330 29.762 0.050 0.000 1.483 46 H HN 0.077 nan 8.280 nan 0.000 0.548 47 V N 4.608 124.626 119.914 0.173 0.000 2.444 47 V HA 0.190 4.310 4.120 -0.000 0.000 0.294 47 V C 0.473 176.764 176.094 0.329 0.000 1.022 47 V CA -0.762 61.665 62.300 0.213 0.000 0.850 47 V CB 1.187 33.065 31.823 0.092 0.000 0.992 47 V HN 0.950 nan 8.190 nan 0.000 0.426 48 C N 3.688 123.181 119.300 0.322 0.000 2.719 48 C HA 0.961 5.421 4.460 -0.000 0.000 0.327 48 C C -0.400 174.611 174.990 0.035 0.000 1.238 48 C CA -0.837 58.284 59.018 0.172 0.000 1.727 48 C CB 1.478 29.284 27.740 0.110 0.000 2.256 48 C HN 0.785 nan 8.230 nan 0.000 0.489 49 V N 2.348 122.065 119.914 -0.329 0.000 2.876 49 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 49 V C -1.125 174.891 176.094 -0.130 0.000 1.085 49 V CA -0.075 61.940 62.300 -0.474 0.000 0.945 49 V CB 2.169 33.178 31.823 -1.356 0.000 1.017 49 V HN 1.199 nan 8.190 nan 0.000 0.428 50 Q N 4.119 123.920 119.800 0.001 0.000 2.394 50 Q HA 0.870 5.210 4.340 -0.000 0.000 0.273 50 Q C -1.948 174.102 176.000 0.084 0.000 1.089 50 Q CA -0.884 55.000 55.803 0.134 0.000 0.812 50 Q CB 2.535 31.371 28.738 0.164 0.000 1.353 50 Q HN 0.469 nan 8.270 nan 0.000 0.438 51 V N 0.976 120.977 119.914 0.145 0.000 2.588 51 V HA 0.744 4.863 4.120 -0.000 0.000 0.304 51 V C -0.284 175.859 176.094 0.081 0.000 1.042 51 V CA -0.826 61.552 62.300 0.131 0.000 0.877 51 V CB 1.470 33.447 31.823 0.256 0.000 0.996 51 V HN 0.978 nan 8.190 nan 0.000 0.425 52 A N 5.720 128.573 122.820 0.054 0.000 2.371 52 A HA 0.633 4.953 4.320 -0.000 0.000 0.257 52 A C -1.531 176.063 177.584 0.018 0.000 1.089 52 A CA -1.227 50.827 52.037 0.027 0.000 0.794 52 A CB 0.372 19.385 19.000 0.021 0.000 1.029 52 A HN 0.688 nan 8.150 nan 0.000 0.488 53 P HA -0.202 nan 4.420 nan 0.000 0.216 53 P C 1.603 178.865 177.300 -0.064 0.000 1.150 53 P CA 2.357 65.424 63.100 -0.054 0.000 0.843 53 P CB 0.137 31.799 31.700 -0.063 0.000 0.787 54 A N -0.756 122.042 122.820 -0.037 0.000 1.972 54 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 54 A C 2.291 179.869 177.584 -0.010 0.000 1.169 54 A CA 1.731 53.749 52.037 -0.031 0.000 0.635 54 A CB -1.678 17.314 19.000 -0.015 0.000 0.810 54 A HN 0.051 nan 8.150 nan 0.000 0.446 55 V N 0.079 120.000 119.914 0.012 0.000 2.307 55 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 55 V C 2.593 178.715 176.094 0.047 0.000 1.045 55 V CA 2.093 64.414 62.300 0.035 0.000 1.024 55 V CB -0.841 31.014 31.823 0.054 0.000 0.651 55 V HN 0.525 nan 8.190 nan 0.000 0.449 56 R N -0.385 120.145 120.500 0.050 0.000 2.091 56 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 56 R C 2.313 178.627 176.300 0.023 0.000 1.136 56 R CA 1.642 57.782 56.100 0.066 0.000 0.959 56 R CB -0.744 29.601 30.300 0.076 0.000 0.856 56 R HN 0.453 nan 8.270 nan 0.000 0.437 57 V N 0.437 120.338 119.914 -0.021 0.000 2.591 57 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 57 V C 1.907 177.993 176.094 -0.012 0.000 1.053 57 V CA 1.783 64.061 62.300 -0.038 0.000 1.068 57 V CB 0.111 31.882 31.823 -0.086 0.000 0.689 57 V HN 0.380 nan 8.190 nan 0.000 0.462 58 A N -0.686 122.135 122.820 0.001 0.000 2.095 58 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 58 A C 1.920 179.521 177.584 0.029 0.000 1.162 58 A CA 0.870 52.913 52.037 0.010 0.000 0.753 58 A CB -0.416 18.590 19.000 0.009 0.000 0.840 58 A HN 0.493 nan 8.150 nan 0.000 0.468 59 I N 0.315 120.913 120.570 0.047 0.000 2.335 59 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 59 I C 2.494 178.650 176.117 0.065 0.000 1.129 59 I CA 1.263 62.609 61.300 0.077 0.000 1.402 59 I CB -0.188 37.887 38.000 0.125 0.000 1.069 59 I HN 0.299 nan 8.210 nan 0.000 0.424 60 A N -0.188 122.655 122.820 0.038 0.000 1.978 60 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 60 A C 2.162 179.760 177.584 0.024 0.000 1.170 60 A CA 1.977 54.028 52.037 0.023 0.000 0.636 60 A CB -0.788 18.218 19.000 0.010 0.000 0.810 60 A HN 0.607 nan 8.150 nan 0.000 0.448 61 E N -0.486 119.729 120.200 0.024 0.000 2.204 61 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 61 E C 2.031 178.647 176.600 0.027 0.000 0.990 61 E CA 1.481 57.894 56.400 0.021 0.000 0.821 61 E CB -0.408 29.302 29.700 0.016 0.000 0.750 61 E HN 0.877 nan 8.360 nan 0.000 0.477 62 T N -0.948 113.630 114.554 0.041 0.000 3.051 62 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 62 T C 1.543 176.271 174.700 0.046 0.000 1.127 62 T CA 0.621 62.751 62.100 0.049 0.000 1.107 62 T CB -0.090 68.822 68.868 0.074 0.000 0.898 62 T HN 0.085 nan 8.240 nan 0.000 0.517 63 L N 0.393 121.639 121.223 0.038 0.000 2.667 63 L HA 0.459 4.799 4.340 -0.000 0.000 0.232 63 L C 1.751 178.631 176.870 0.017 0.000 1.138 63 L CA 0.102 54.958 54.840 0.027 0.000 0.921 63 L CB -0.135 41.935 42.059 0.018 0.000 1.180 63 L HN 0.494 nan 8.230 nan 0.000 0.487 64 G N 0.693 109.503 108.800 0.017 0.000 2.147 64 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 64 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 64 G C 0.023 174.928 174.900 0.008 0.000 1.005 64 G CA 0.192 45.299 45.100 0.011 0.000 0.713 64 G HN 0.254 nan 8.290 nan 0.000 0.515 65 L N -0.577 120.651 121.223 0.008 0.000 2.347 65 L HA 0.868 5.207 4.340 -0.000 0.000 0.268 65 L C 1.129 178.002 176.870 0.005 0.000 1.019 65 L CA -0.861 53.982 54.840 0.005 0.000 0.806 65 L CB 1.194 43.254 42.059 0.003 0.000 1.339 65 L HN 0.250 nan 8.230 nan 0.000 0.463 66 A N 0.381 123.202 122.820 0.002 0.000 2.386 66 A HA 0.483 4.803 4.320 -0.000 0.000 0.248 66 A C -2.367 175.217 177.584 -0.000 0.000 1.082 66 A CA -1.188 50.850 52.037 0.001 0.000 0.789 66 A CB -0.518 18.482 19.000 -0.000 0.000 1.025 66 A HN 0.383 nan 8.150 nan 0.000 0.490 67 P HA 0.197 nan 4.420 nan 0.000 0.262 67 P C 0.971 178.264 177.300 -0.011 0.000 1.182 67 P CA 2.046 65.142 63.100 -0.008 0.000 0.761 67 P CB 0.473 32.165 31.700 -0.013 0.000 0.795 68 G N 2.810 111.603 108.800 -0.012 0.000 2.162 68 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 68 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 68 G C 1.060 175.959 174.900 -0.003 0.000 0.976 68 G CA 0.314 45.406 45.100 -0.013 0.000 0.655 68 G HN 0.689 nan 8.290 nan 0.000 0.533 69 A N -0.530 122.290 122.820 -0.001 0.000 2.119 69 A HA 0.459 4.779 4.320 -0.000 0.000 0.217 69 A C 1.608 179.191 177.584 -0.002 0.000 1.153 69 A CA 2.155 54.192 52.037 -0.000 0.000 0.692 69 A CB -0.242 18.758 19.000 -0.001 0.000 0.799 69 A HN 1.721 nan 8.150 nan 0.000 0.458 70 T N -1.633 112.920 114.554 -0.001 0.000 2.855 70 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 70 T C 0.008 174.714 174.700 0.009 0.000 1.007 70 T CA 0.009 62.105 62.100 -0.006 0.000 1.009 70 T CB 1.346 70.202 68.868 -0.020 0.000 0.983 70 T HN 0.346 nan 8.240 nan 0.000 0.455 71 T N 0.121 114.682 114.554 0.012 0.000 2.899 71 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 71 T C -1.751 172.994 174.700 0.075 0.000 1.004 71 T CA -1.742 60.383 62.100 0.043 0.000 1.043 71 T CB 0.584 69.478 68.868 0.044 0.000 1.013 71 T HN 0.291 nan 8.240 nan 0.000 0.518 72 P HA -0.088 nan 4.420 nan 0.000 0.216 72 P C 1.263 178.688 177.300 0.209 0.000 1.153 72 P CA 1.398 64.682 63.100 0.306 0.000 0.858 72 P CB 0.061 32.013 31.700 0.419 0.000 0.789 73 K N -0.773 119.697 120.400 0.115 0.000 2.217 73 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 73 K C 2.287 178.793 176.600 -0.158 0.000 1.051 73 K CA 0.864 57.099 56.287 -0.087 0.000 0.952 73 K CB -0.209 32.288 32.500 -0.005 0.000 0.736 73 K HN 0.229 nan 8.250 nan 0.000 0.453 74 Q N 0.541 120.286 119.800 -0.091 0.000 2.084 74 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 74 Q C 2.092 177.986 176.000 -0.176 0.000 0.978 74 Q CA 1.088 56.818 55.803 -0.123 0.000 0.844 74 Q CB -0.092 28.592 28.738 -0.090 0.000 0.898 74 Q HN 0.169 nan 8.270 nan 0.000 0.426 75 L N 0.614 121.755 121.223 -0.137 0.000 2.046 75 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 75 L C 2.150 178.883 176.870 -0.228 0.000 1.077 75 L CA 2.077 56.844 54.840 -0.122 0.000 0.747 75 L CB -0.877 41.195 42.059 0.020 0.000 0.896 75 L HN 0.119 nan 8.230 nan 0.000 0.432 76 A N -0.706 121.829 122.820 -0.475 0.000 1.908 76 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 76 A C 2.251 179.614 177.584 -0.368 0.000 1.181 76 A CA 1.845 53.461 52.037 -0.701 0.000 0.627 76 A CB -0.769 17.460 19.000 -1.286 0.000 0.818 76 A HN 0.558 nan 8.150 nan 0.000 0.445 77 E N -0.005 120.024 120.200 -0.284 0.000 2.058 77 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 77 E C 2.033 178.551 176.600 -0.137 0.000 0.997 77 E CA 1.767 58.057 56.400 -0.183 0.000 0.801 77 E CB -0.949 28.656 29.700 -0.158 0.000 0.746 77 E HN 0.389 nan 8.360 nan 0.000 0.450 78 G N 0.734 109.420 108.800 -0.190 0.000 2.476 78 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 78 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 78 G C 1.652 176.635 174.900 0.139 0.000 1.164 78 G CA 1.173 46.140 45.100 -0.222 0.000 0.768 78 G HN 0.323 nan 8.290 nan 0.000 0.560 79 L N -0.539 120.792 121.223 0.181 0.000 2.056 79 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 79 L C 2.968 180.008 176.870 0.284 0.000 1.078 79 L CA 1.091 56.114 54.840 0.305 0.000 0.749 79 L CB -0.331 41.784 42.059 0.092 0.000 0.901 79 L HN 0.145 nan 8.230 nan 0.000 0.433 80 R N 0.089 120.645 120.500 0.093 0.000 2.096 80 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 80 R C 2.380 178.715 176.300 0.058 0.000 1.127 80 R CA 1.227 57.365 56.100 0.064 0.000 0.968 80 R CB -0.028 30.255 30.300 -0.028 0.000 0.861 80 R HN 0.285 nan 8.270 nan 0.000 0.440 81 R N 0.053 120.585 120.500 0.053 0.000 2.237 81 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 81 R C 1.906 178.239 176.300 0.055 0.000 1.080 81 R CA 0.723 56.845 56.100 0.037 0.000 0.995 81 R CB -0.059 30.252 30.300 0.017 0.000 0.875 81 R HN 0.292 nan 8.270 nan 0.000 0.462 82 L N -0.766 120.520 121.223 0.104 0.000 2.478 82 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 82 L C 1.236 178.023 176.870 -0.138 0.000 1.140 82 L CA 0.710 55.562 54.840 0.019 0.000 0.842 82 L CB 0.097 42.201 42.059 0.075 0.000 0.953 82 L HN 0.449 nan 8.230 nan 0.000 0.452 83 G N -1.001 107.742 108.800 -0.096 0.000 2.168 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.197 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.197 83 G C 0.033 174.835 174.900 -0.163 0.000 0.997 83 G CA -0.753 44.262 45.100 -0.143 0.000 0.658 83 G HN 0.067 nan 8.290 nan 0.000 0.513 84 F N 2.122 122.055 119.950 -0.029 0.000 2.538 84 F HA 0.291 4.818 4.527 -0.000 0.000 0.371 84 F C 1.573 177.337 175.800 -0.060 0.000 1.087 84 F CA 0.235 58.210 58.000 -0.042 0.000 1.250 84 F CB 0.681 39.649 39.000 -0.054 0.000 1.110 84 F HN 0.015 nan 8.300 nan 0.000 0.570 85 D N 1.737 122.225 120.400 0.147 0.000 2.162 85 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 85 D C 0.150 176.452 176.300 0.003 0.000 0.967 85 D CA 1.296 55.338 54.000 0.071 0.000 0.840 85 D CB 0.235 41.100 40.800 0.107 0.000 0.972 85 D HN 0.520 nan 8.370 nan 0.000 0.482 86 E N -0.498 119.653 120.200 -0.082 0.000 2.293 86 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 86 E C -1.162 175.101 176.600 -0.562 0.000 0.879 86 E CA -0.607 55.564 56.400 -0.383 0.000 0.756 86 E CB 3.298 32.626 29.700 -0.621 0.000 1.208 86 E HN -0.291 nan 8.360 nan 0.000 0.428 87 V N 3.638 123.214 119.914 -0.563 0.000 2.376 87 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 87 V C -1.131 174.882 176.094 -0.135 0.000 1.015 87 V CA -0.722 61.350 62.300 -0.380 0.000 0.834 87 V CB 0.196 31.855 31.823 -0.273 0.000 1.001 87 V HN 0.511 nan 8.190 nan 0.000 0.428 88 F N 1.738 121.826 119.950 0.230 0.000 2.507 88 F HA 0.549 5.076 4.527 -0.000 0.000 0.327 88 F C 0.327 176.253 175.800 0.209 0.000 1.068 88 F CA -1.404 56.724 58.000 0.213 0.000 0.965 88 F CB 1.234 40.252 39.000 0.030 0.000 1.192 88 F HN 0.377 nan 8.300 nan 0.000 0.476 89 D N 0.624 121.102 120.400 0.130 0.000 2.280 89 D HA 0.159 4.799 4.640 -0.000 0.000 0.243 89 D C 0.848 177.138 176.300 -0.017 0.000 1.129 89 D CA 0.041 53.900 54.000 -0.235 0.000 0.848 89 D CB 1.521 41.969 40.800 -0.587 0.000 1.107 89 D HN 0.542 nan 8.370 nan 0.000 0.471 90 T N 3.809 118.366 114.554 0.004 0.000 2.897 90 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 90 T C 1.978 176.691 174.700 0.021 0.000 1.084 90 T CA 0.581 62.700 62.100 0.032 0.000 1.123 90 T CB -0.030 68.854 68.868 0.026 0.000 0.865 90 T HN 0.447 nan 8.240 nan 0.000 0.496 91 L N -0.105 121.108 121.223 -0.017 0.000 2.261 91 L HA -0.078 4.262 4.340 -0.000 0.000 0.216 91 L C 2.081 178.946 176.870 -0.009 0.000 1.114 91 L CA 1.104 55.930 54.840 -0.023 0.000 0.777 91 L CB -0.518 41.509 42.059 -0.053 0.000 0.910 91 L HN 0.272 nan 8.230 nan 0.000 0.440 92 F N 0.576 120.466 119.950 -0.101 0.000 2.146 92 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 92 F C 2.282 178.029 175.800 -0.089 0.000 1.096 92 F CA 1.532 59.473 58.000 -0.098 0.000 1.275 92 F CB -0.385 38.542 39.000 -0.121 0.000 1.008 92 F HN -0.008 nan 8.300 nan 0.000 0.480 93 G N -0.246 108.644 108.800 0.150 0.000 2.418 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 93 G C 1.788 176.663 174.900 -0.040 0.000 1.158 93 G CA 0.738 45.866 45.100 0.047 0.000 0.771 93 G HN 0.576 nan 8.290 nan 0.000 0.545 94 A N 0.808 123.603 122.820 -0.041 0.000 1.972 94 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 94 A C 2.081 179.614 177.584 -0.085 0.000 1.169 94 A CA 2.072 54.079 52.037 -0.049 0.000 0.635 94 A CB -0.364 18.616 19.000 -0.033 0.000 0.810 94 A HN 0.276 nan 8.150 nan 0.000 0.446 95 D N 0.040 120.347 120.400 -0.155 0.000 2.117 95 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 95 D C 1.915 178.129 176.300 -0.143 0.000 0.987 95 D CA 0.937 54.822 54.000 -0.192 0.000 0.829 95 D CB -0.270 40.330 40.800 -0.334 0.000 0.961 95 D HN 0.460 nan 8.370 nan 0.000 0.460 96 L N 0.334 121.461 121.223 -0.159 0.000 2.046 96 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 96 L C 2.415 179.283 176.870 -0.002 0.000 1.077 96 L CA 1.291 56.106 54.840 -0.042 0.000 0.747 96 L CB -0.704 41.321 42.059 -0.057 0.000 0.896 96 L HN 0.048 nan 8.230 nan 0.000 0.432 97 T N 0.035 114.570 114.554 -0.031 0.000 2.821 97 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 97 T C 1.911 176.615 174.700 0.007 0.000 1.046 97 T CA 1.217 63.307 62.100 -0.018 0.000 1.139 97 T CB -0.202 68.658 68.868 -0.014 0.000 0.871 97 T HN 0.185 nan 8.240 nan 0.000 0.454 98 I N 0.744 121.312 120.570 -0.004 0.000 2.226 98 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 98 I C 2.576 178.699 176.117 0.010 0.000 1.100 98 I CA 0.984 62.287 61.300 0.005 0.000 1.374 98 I CB -0.352 37.638 38.000 -0.017 0.000 1.057 98 I HN 0.188 nan 8.210 nan 0.000 0.413 99 M N -0.024 119.578 119.600 0.004 0.000 2.065 99 M HA -0.198 4.281 4.480 -0.000 0.000 0.259 99 M C 2.307 178.619 176.300 0.021 0.000 1.069 99 M CA 1.830 57.121 55.300 -0.015 0.000 1.110 99 M CB -1.148 31.432 32.600 -0.033 0.000 1.328 99 M HN 0.206 nan 8.290 nan 0.000 0.405 100 E N -0.199 120.049 120.200 0.080 0.000 2.072 100 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 100 E C 1.922 178.595 176.600 0.122 0.000 0.982 100 E CA 1.006 57.489 56.400 0.138 0.000 0.803 100 E CB -0.309 29.457 29.700 0.110 0.000 0.755 100 E HN 0.600 nan 8.360 nan 0.000 0.453 101 E N 0.162 120.410 120.200 0.079 0.000 2.158 101 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 101 E C 2.070 178.693 176.600 0.038 0.000 0.982 101 E CA 0.766 57.221 56.400 0.092 0.000 0.823 101 E CB -0.102 29.668 29.700 0.115 0.000 0.766 101 E HN 0.232 nan 8.360 nan 0.000 0.468 102 G N 0.076 108.886 108.800 0.017 0.000 2.418 102 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 102 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 102 G C 1.690 176.582 174.900 -0.014 0.000 1.158 102 G CA 0.919 46.005 45.100 -0.023 0.000 0.771 102 G HN 0.212 nan 8.290 nan 0.000 0.545 103 S N -0.022 115.690 115.700 0.020 0.000 2.368 103 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 103 S C 2.091 176.739 174.600 0.079 0.000 1.029 103 S CA 1.273 59.497 58.200 0.041 0.000 0.988 103 S CB -0.150 63.070 63.200 0.033 0.000 0.838 103 S HN 0.660 nan 8.310 nan 0.000 0.462 104 E N 0.888 121.144 120.200 0.094 0.000 2.051 104 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 104 E C 2.119 178.772 176.600 0.087 0.000 0.991 104 E CA 1.059 57.534 56.400 0.124 0.000 0.799 104 E CB -0.195 29.612 29.700 0.177 0.000 0.748 104 E HN 0.318 nan 8.360 nan 0.000 0.449 105 L N 0.915 122.125 121.223 -0.023 0.000 2.012 105 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 105 L C 2.334 179.143 176.870 -0.101 0.000 1.073 105 L CA 1.546 56.291 54.840 -0.157 0.000 0.748 105 L CB -0.707 41.116 42.059 -0.392 0.000 0.891 105 L HN 0.304 nan 8.230 nan 0.000 0.431 106 L N -1.037 120.164 121.223 -0.036 0.000 2.093 106 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 106 L C 2.542 179.478 176.870 0.110 0.000 1.085 106 L CA 2.127 56.980 54.840 0.023 0.000 0.755 106 L CB -0.809 41.285 42.059 0.059 0.000 0.904 106 L HN 0.589 nan 8.230 nan 0.000 0.435 107 H N -0.576 118.517 119.070 0.039 0.000 2.321 107 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 107 H C 2.358 177.714 175.328 0.046 0.000 1.087 107 H CA 1.948 58.028 56.048 0.053 0.000 1.319 107 H CB 0.077 29.862 29.762 0.038 0.000 1.379 107 H HN 0.226 nan 8.280 nan 0.000 0.501 108 R N -0.483 120.046 120.500 0.048 0.000 2.096 108 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 108 R C 2.267 178.523 176.300 -0.074 0.000 1.127 108 R CA 1.230 57.323 56.100 -0.013 0.000 0.968 108 R CB -0.368 29.909 30.300 -0.037 0.000 0.861 108 R HN 0.306 nan 8.270 nan 0.000 0.440 109 L N 0.662 121.819 121.223 -0.109 0.000 2.027 109 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 109 L C 1.997 178.892 176.870 0.043 0.000 1.074 109 L CA 1.917 56.695 54.840 -0.103 0.000 0.745 109 L CB -0.623 41.377 42.059 -0.098 0.000 0.898 109 L HN 0.064 nan 8.230 nan 0.000 0.433 110 T N -0.471 114.133 114.554 0.085 0.000 2.684 110 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 110 T C 1.703 176.404 174.700 0.001 0.000 1.036 110 T CA 1.549 63.719 62.100 0.117 0.000 1.148 110 T CB -0.244 68.684 68.868 0.101 0.000 0.863 110 T HN 0.380 nan 8.240 nan 0.000 0.436 111 E N 0.732 120.861 120.200 -0.118 0.000 2.118 111 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 111 E C 2.114 178.646 176.600 -0.113 0.000 0.992 111 E CA 1.335 57.640 56.400 -0.159 0.000 0.804 111 E CB -0.378 29.172 29.700 -0.250 0.000 0.741 111 E HN 0.640 nan 8.360 nan 0.000 0.458 112 H N 0.233 119.224 119.070 -0.131 0.000 2.428 112 H HA 0.082 4.638 4.556 -0.000 0.000 0.296 112 H C 2.146 177.538 175.328 0.107 0.000 1.062 112 H CA 0.715 56.710 56.048 -0.089 0.000 1.350 112 H CB -0.042 29.422 29.762 -0.497 0.000 1.403 112 H HN 0.028 nan 8.280 nan 0.000 0.533 113 L N 0.574 121.920 121.223 0.205 0.000 2.156 113 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 113 L C 1.916 178.866 176.870 0.133 0.000 1.095 113 L CA 1.276 56.246 54.840 0.218 0.000 0.770 113 L CB -0.235 41.968 42.059 0.240 0.000 0.914 113 L HN 0.511 nan 8.230 nan 0.000 0.439 114 E N 0.493 120.735 120.200 0.069 0.000 2.489 114 E HA 0.268 4.617 4.350 -0.000 0.000 0.193 114 E C 0.770 177.380 176.600 0.017 0.000 1.057 114 E CA 0.431 56.847 56.400 0.027 0.000 0.866 114 E CB 0.202 29.892 29.700 -0.017 0.000 0.916 114 E HN 0.257 nan 8.360 nan 0.000 0.500 122 P HA 0.361 nan 4.420 nan 0.000 0.279 122 P C -0.161 177.128 177.300 -0.017 0.000 1.276 122 P CA -0.533 62.627 63.100 0.099 0.000 0.801 122 P CB 1.420 33.057 31.700 -0.104 0.000 1.127 123 L N 0.866 121.921 121.223 -0.279 0.000 2.334 123 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 123 L C -2.008 174.938 176.870 0.127 0.000 1.020 123 L CA -2.448 52.177 54.840 -0.359 0.000 0.812 123 L CB 1.775 43.083 42.059 -1.251 0.000 1.264 123 L HN 0.272 nan 8.230 nan 0.000 0.439 124 P HA 0.071 nan 4.420 nan 0.000 0.272 124 P C -1.082 176.264 177.300 0.077 0.000 1.230 124 P CA -0.408 62.702 63.100 0.016 0.000 0.788 124 P CB 0.963 32.605 31.700 -0.097 0.000 0.949 125 M N 1.755 121.370 119.600 0.025 0.000 2.300 125 M HA 0.462 4.942 4.480 -0.000 0.000 0.348 125 M C -1.422 174.902 176.300 0.040 0.000 1.151 125 M CA -0.626 54.782 55.300 0.181 0.000 1.046 125 M CB 0.548 33.294 32.600 0.242 0.000 1.647 125 M HN 0.095 nan 8.290 nan 0.000 0.451 126 F N 1.723 121.805 119.950 0.221 0.000 2.450 126 F HA 0.458 4.985 4.527 -0.000 0.000 0.332 126 F C 0.883 176.768 175.800 0.140 0.000 1.093 126 F CA -0.485 57.562 58.000 0.079 0.000 1.003 126 F CB 1.860 40.958 39.000 0.163 0.000 1.151 126 F HN 0.624 nan 8.300 nan 0.000 0.474 127 T N -1.594 113.039 114.554 0.130 0.000 2.748 127 T HA 0.287 4.637 4.350 -0.000 0.000 0.304 127 T C 0.649 175.542 174.700 0.321 0.000 1.041 127 T CA -0.037 62.161 62.100 0.164 0.000 1.033 127 T CB 1.025 69.878 68.868 -0.025 0.000 0.995 127 T HN 0.679 nan 8.240 nan 0.000 0.536 128 S N -1.769 114.102 115.700 0.285 0.000 3.009 128 S HA 0.130 4.600 4.470 -0.000 0.000 0.254 128 S C 1.311 176.060 174.600 0.248 0.000 1.004 128 S CA -0.305 58.082 58.200 0.312 0.000 1.119 128 S CB -0.593 62.803 63.200 0.326 0.000 1.075 128 S HN 0.803 nan 8.310 nan 0.000 0.618 129 C N 0.913 120.330 119.300 0.194 0.000 2.485 129 C HA 0.364 4.824 4.460 -0.000 0.000 0.277 129 C C 1.433 176.499 174.990 0.128 0.000 1.376 129 C CA 0.213 59.309 59.018 0.130 0.000 1.759 129 C CB -1.340 26.449 27.740 0.082 0.000 1.970 129 C HN 0.803 nan 8.230 nan 0.000 0.509 130 C N 3.739 123.141 119.300 0.169 0.000 2.349 130 C HA 0.386 4.846 4.460 -0.000 0.000 0.348 130 C C -0.573 174.511 174.990 0.158 0.000 1.223 130 C CA -1.526 57.583 59.018 0.152 0.000 1.746 130 C CB 0.277 28.110 27.740 0.156 0.000 2.360 130 C HN 0.537 nan 8.230 nan 0.000 0.533 131 P HA 0.007 nan 4.420 nan 0.000 0.222 131 P C 1.483 178.813 177.300 0.050 0.000 1.147 131 P CA 1.668 64.807 63.100 0.064 0.000 0.790 131 P CB -0.004 31.725 31.700 0.047 0.000 0.780 132 G N -0.358 108.491 108.800 0.081 0.000 2.402 132 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 132 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 132 G C 1.575 176.554 174.900 0.132 0.000 1.162 132 G CA 0.375 45.527 45.100 0.087 0.000 0.777 132 G HN 0.320 nan 8.290 nan 0.000 0.539 133 W N 1.060 122.347 121.300 -0.021 0.000 2.379 133 W HA -0.120 4.540 4.660 0.000 0.000 0.307 133 W C 1.928 178.413 176.519 -0.057 0.000 1.200 133 W CA 0.646 57.961 57.345 -0.050 0.000 1.297 133 W CB -0.176 29.245 29.460 -0.066 0.000 1.140 133 W HN 0.079 nan 8.180 nan 0.000 0.507 134 I N 2.113 122.438 120.570 -0.409 0.000 2.264 134 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 134 I C 2.829 178.743 176.117 -0.339 0.000 1.111 134 I CA 1.729 62.704 61.300 -0.543 0.000 1.382 134 I CB -2.040 35.846 38.000 -0.189 0.000 1.060 134 I HN 0.059 nan 8.210 nan 0.000 0.418 135 A N 0.402 123.126 122.820 -0.160 0.000 1.877 135 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 135 A C 2.462 179.990 177.584 -0.093 0.000 1.186 135 A CA 1.836 53.821 52.037 -0.088 0.000 0.620 135 A CB -0.606 18.377 19.000 -0.028 0.000 0.822 135 A HN 0.427 nan 8.150 nan 0.000 0.443 136 M N -0.810 118.746 119.600 -0.073 0.000 2.132 136 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 136 M C 2.050 178.333 176.300 -0.029 0.000 1.065 136 M CA 1.876 57.187 55.300 0.018 0.000 1.122 136 M CB -0.228 32.470 32.600 0.163 0.000 1.365 136 M HN 0.412 nan 8.290 nan 0.000 0.411 137 L N 0.862 121.846 121.223 -0.398 0.000 1.990 137 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 137 L C 1.900 178.636 176.870 -0.224 0.000 1.072 137 L CA 2.174 56.683 54.840 -0.552 0.000 0.755 137 L CB -0.717 40.581 42.059 -1.268 0.000 0.889 137 L HN 0.387 nan 8.230 nan 0.000 0.432 138 E N -0.939 119.140 120.200 -0.201 0.000 2.107 138 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 138 E C 2.040 178.614 176.600 -0.045 0.000 0.982 138 E CA 1.019 57.370 56.400 -0.081 0.000 0.809 138 E CB 0.002 29.682 29.700 -0.033 0.000 0.756 138 E HN 0.280 nan 8.360 nan 0.000 0.459 139 K N 0.233 120.604 120.400 -0.049 0.000 2.067 139 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 139 K C 1.853 178.406 176.600 -0.078 0.000 1.048 139 K CA 1.175 57.435 56.287 -0.044 0.000 0.954 139 K CB 0.152 32.633 32.500 -0.031 0.000 0.737 139 K HN -0.126 nan 8.250 nan 0.000 0.444 140 S N -1.167 114.472 115.700 -0.101 0.000 2.497 140 S HA 0.171 4.641 4.470 -0.000 0.000 0.218 140 S C -0.352 173.899 174.600 -0.581 0.000 1.023 140 S CA -0.120 57.892 58.200 -0.313 0.000 0.913 140 S CB 0.294 63.295 63.200 -0.331 0.000 0.800 140 S HN 0.247 nan 8.310 nan 0.000 0.505 141 Y N 1.040 121.306 120.300 -0.057 0.000 2.555 141 Y HA 0.327 4.877 4.550 -0.000 0.000 0.317 141 Y C -2.177 173.690 175.900 -0.055 0.000 0.928 141 Y CA -2.011 56.062 58.100 -0.046 0.000 1.116 141 Y CB 0.566 38.999 38.460 -0.045 0.000 1.169 141 Y HN 0.102 nan 8.280 nan 0.000 0.627 142 P HA -0.159 nan 4.420 nan 0.000 0.225 142 P C 0.780 178.132 177.300 0.087 0.000 1.148 142 P CA 1.539 64.665 63.100 0.043 0.000 0.779 142 P CB 0.343 32.057 31.700 0.023 0.000 0.780 143 D N -0.198 120.273 120.400 0.117 0.000 2.347 143 D HA -0.086 4.553 4.640 -0.000 0.000 0.215 143 D C 1.665 178.120 176.300 0.259 0.000 0.976 143 D CA 0.501 54.599 54.000 0.162 0.000 0.884 143 D CB -1.007 39.884 40.800 0.152 0.000 0.915 143 D HN 0.250 nan 8.370 nan 0.000 0.526 144 L N 0.013 121.376 121.223 0.232 0.000 2.592 144 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 144 L C 2.258 179.313 176.870 0.307 0.000 1.127 144 L CA -0.151 54.876 54.840 0.311 0.000 0.884 144 L CB -0.082 42.010 42.059 0.055 0.000 1.065 144 L HN -0.091 nan 8.230 nan 0.000 0.457 145 I N 1.293 121.966 120.570 0.171 0.000 2.151 145 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 145 I C -0.254 175.975 176.117 0.186 0.000 1.080 145 I CA 1.678 63.049 61.300 0.118 0.000 1.339 145 I CB -1.115 36.962 38.000 0.128 0.000 1.039 145 I HN 0.248 nan 8.210 nan 0.000 0.409 146 P HA -0.163 nan 4.420 nan 0.000 0.222 146 P C 1.008 178.323 177.300 0.024 0.000 1.147 146 P CA 1.480 64.598 63.100 0.031 0.000 0.790 146 P CB -0.135 31.482 31.700 -0.138 0.000 0.780 147 Y N -1.559 118.882 120.300 0.235 0.000 2.519 147 Y HA 0.029 4.578 4.550 -0.000 0.000 0.287 147 Y C 1.178 177.316 175.900 0.397 0.000 1.128 147 Y CA -0.140 58.155 58.100 0.325 0.000 1.282 147 Y CB -0.525 38.217 38.460 0.469 0.000 1.027 147 Y HN -0.293 nan 8.280 nan 0.000 0.551 148 V N 0.638 120.817 119.914 0.442 0.000 2.583 148 V HA 0.044 4.164 4.120 -0.000 0.000 0.287 148 V C 0.658 176.974 176.094 0.369 0.000 1.051 148 V CA -0.965 61.558 62.300 0.372 0.000 1.010 148 V CB 1.355 33.183 31.823 0.008 0.000 0.988 148 V HN 0.213 nan 8.190 nan 0.000 0.478 149 S N 3.388 119.320 115.700 0.386 0.000 2.558 149 S HA -0.034 4.436 4.470 -0.000 0.000 0.293 149 S C 1.404 176.272 174.600 0.447 0.000 1.292 149 S CA 0.133 58.556 58.200 0.371 0.000 1.063 149 S CB 0.546 63.948 63.200 0.338 0.000 0.831 149 S HN 1.169 nan 8.310 nan 0.000 0.499 150 S N 3.493 119.447 115.700 0.424 0.000 2.603 150 S HA 0.097 4.566 4.470 -0.000 0.000 0.220 150 S C 0.661 175.439 174.600 0.296 0.000 0.967 150 S CA -0.435 58.020 58.200 0.425 0.000 0.920 150 S CB -0.938 62.513 63.200 0.419 0.000 0.773 150 S HN 0.651 nan 8.310 nan 0.000 0.529 151 C N 2.988 122.395 119.300 0.178 0.000 2.644 151 C HA 0.363 4.823 4.460 -0.000 0.000 0.417 151 C C 1.046 176.040 174.990 0.007 0.000 1.304 151 C CA -0.642 58.312 59.018 -0.105 0.000 2.035 151 C CB -0.228 27.477 27.740 -0.058 0.000 2.673 151 C HN 0.545 nan 8.230 nan 0.000 0.602 152 K N 1.704 122.038 120.400 -0.109 0.000 2.120 152 K HA 0.304 4.624 4.320 -0.000 0.000 0.245 152 K C 0.634 177.201 176.600 -0.054 0.000 1.024 152 K CA -0.118 56.123 56.287 -0.077 0.000 0.906 152 K CB 0.456 32.810 32.500 -0.244 0.000 1.051 152 K HN 0.855 nan 8.250 nan 0.000 0.491 153 S N 0.611 116.287 115.700 -0.041 0.000 2.600 153 S HA 0.106 4.576 4.470 -0.000 0.000 0.265 153 S C -1.904 172.665 174.600 -0.051 0.000 1.325 153 S CA -1.132 57.058 58.200 -0.017 0.000 1.002 153 S CB 0.826 64.028 63.200 0.002 0.000 0.921 153 S HN 0.314 nan 8.310 nan 0.000 0.554 154 P HA -0.236 nan 4.420 nan 0.000 0.216 154 P C 1.772 179.052 177.300 -0.033 0.000 1.157 154 P CA 2.037 65.121 63.100 -0.027 0.000 0.880 154 P CB -0.155 31.540 31.700 -0.009 0.000 0.791 155 Q N -1.756 118.025 119.800 -0.032 0.000 2.124 155 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 155 Q C 1.857 177.807 176.000 -0.082 0.000 0.977 155 Q CA 1.566 57.347 55.803 -0.036 0.000 0.850 155 Q CB -0.856 27.868 28.738 -0.022 0.000 0.901 155 Q HN 0.095 nan 8.270 nan 0.000 0.429 156 M N 0.068 119.585 119.600 -0.139 0.000 2.254 156 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 156 M C 2.114 178.272 176.300 -0.236 0.000 1.066 156 M CA 1.272 56.415 55.300 -0.261 0.000 1.123 156 M CB -0.647 31.672 32.600 -0.469 0.000 1.388 156 M HN 0.371 nan 8.290 nan 0.000 0.425 157 M N -0.567 118.933 119.600 -0.166 0.000 2.099 157 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 157 M C 2.120 178.379 176.300 -0.069 0.000 1.067 157 M CA 1.290 56.519 55.300 -0.118 0.000 1.124 157 M CB -0.621 31.926 32.600 -0.089 0.000 1.353 157 M HN 0.195 nan 8.290 nan 0.000 0.410 158 L N 0.793 121.990 121.223 -0.043 0.000 2.046 158 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 158 L C 2.510 179.330 176.870 -0.084 0.000 1.077 158 L CA 2.116 56.936 54.840 -0.035 0.000 0.747 158 L CB -0.993 41.058 42.059 -0.014 0.000 0.896 158 L HN 0.196 nan 8.230 nan 0.000 0.432 159 A N -0.532 122.242 122.820 -0.077 0.000 1.902 159 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 159 A C 2.457 180.002 177.584 -0.066 0.000 1.181 159 A CA 1.779 53.777 52.037 -0.065 0.000 0.623 159 A CB -1.155 17.802 19.000 -0.072 0.000 0.818 159 A HN 0.556 nan 8.150 nan 0.000 0.443 160 A N -0.801 121.966 122.820 -0.088 0.000 1.902 160 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 160 A C 2.222 179.797 177.584 -0.014 0.000 1.181 160 A CA 1.995 53.998 52.037 -0.056 0.000 0.623 160 A CB -0.526 18.424 19.000 -0.083 0.000 0.818 160 A HN 0.534 nan 8.150 nan 0.000 0.443 161 M N 0.848 120.430 119.600 -0.030 0.000 2.086 161 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 161 M C 2.158 178.432 176.300 -0.043 0.000 1.067 161 M CA 2.603 57.890 55.300 -0.022 0.000 1.116 161 M CB -0.790 31.786 32.600 -0.040 0.000 1.348 161 M HN 0.465 nan 8.290 nan 0.000 0.407 162 V N -1.375 118.484 119.914 -0.091 0.000 2.548 162 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 162 V C 1.924 177.997 176.094 -0.034 0.000 1.055 162 V CA 1.358 63.603 62.300 -0.093 0.000 1.065 162 V CB -1.131 30.625 31.823 -0.111 0.000 0.681 162 V HN 0.308 nan 8.190 nan 0.000 0.462 163 K N 1.429 121.821 120.400 -0.014 0.000 2.459 163 K HA 0.155 4.474 4.320 -0.000 0.000 0.193 163 K C 1.962 178.568 176.600 0.012 0.000 1.030 163 K CA 1.125 57.414 56.287 0.003 0.000 1.026 163 K CB 0.317 32.825 32.500 0.013 0.000 0.809 163 K HN 0.805 nan 8.250 nan 0.000 0.504 164 S N -0.761 114.951 115.700 0.021 0.000 3.036 164 S HA -0.023 4.447 4.470 -0.000 0.000 0.194 164 S C 1.959 176.535 174.600 -0.040 0.000 0.797 164 S CA -0.273 57.967 58.200 0.066 0.000 0.822 164 S CB -0.811 62.498 63.200 0.182 0.000 0.810 164 S HN 0.174 nan 8.310 nan 0.000 0.629 165 Y N 2.180 122.293 120.300 -0.312 0.000 2.053 165 Y HA -0.106 4.444 4.550 -0.000 0.000 0.277 165 Y C 2.358 178.039 175.900 -0.364 0.000 1.159 165 Y CA 2.061 59.753 58.100 -0.681 0.000 1.125 165 Y CB -0.649 37.313 38.460 -0.830 0.000 0.969 165 Y HN 0.344 nan 8.280 nan 0.000 0.492 166 L N 0.594 121.711 121.223 -0.176 0.000 2.056 166 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 166 L C 2.494 179.236 176.870 -0.214 0.000 1.078 166 L CA 2.020 56.743 54.840 -0.195 0.000 0.749 166 L CB -1.444 40.575 42.059 -0.066 0.000 0.901 166 L HN 0.341 nan 8.230 nan 0.000 0.433 167 A N -0.570 122.158 122.820 -0.154 0.000 1.892 167 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 167 A C 2.157 179.648 177.584 -0.156 0.000 1.188 167 A CA 2.130 54.088 52.037 -0.131 0.000 0.631 167 A CB -0.738 18.218 19.000 -0.073 0.000 0.822 167 A HN 0.619 nan 8.150 nan 0.000 0.447 168 E N -0.676 119.411 120.200 -0.189 0.000 2.051 168 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 168 E C 2.149 178.613 176.600 -0.228 0.000 0.991 168 E CA 1.396 57.689 56.400 -0.178 0.000 0.799 168 E CB -0.171 29.430 29.700 -0.164 0.000 0.748 168 E HN 0.660 nan 8.360 nan 0.000 0.449 169 K N 1.239 121.415 120.400 -0.373 0.000 2.057 169 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 169 K C 1.665 178.151 176.600 -0.189 0.000 1.049 169 K CA 1.259 57.344 56.287 -0.337 0.000 0.931 169 K CB 0.129 32.340 32.500 -0.483 0.000 0.714 169 K HN -0.074 nan 8.250 nan 0.000 0.440 170 K N -0.911 119.387 120.400 -0.171 0.000 2.444 170 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 170 K C 0.494 177.034 176.600 -0.100 0.000 1.024 170 K CA 0.538 56.752 56.287 -0.121 0.000 1.077 170 K CB 0.604 33.022 32.500 -0.136 0.000 0.833 170 K HN 0.422 nan 8.250 nan 0.000 0.517 171 G N 2.398 111.138 108.800 -0.099 0.000 2.246 171 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.273 171 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.273 171 G C -0.084 174.779 174.900 -0.061 0.000 1.055 171 G CA 0.032 45.093 45.100 -0.065 0.000 0.851 171 G HN 0.256 nan 8.290 nan 0.000 0.500 172 I N 0.642 121.154 120.570 -0.097 0.000 2.378 172 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 172 I C 0.856 176.941 176.117 -0.054 0.000 0.992 172 I CA -0.812 60.428 61.300 -0.100 0.000 1.154 172 I CB 1.860 39.703 38.000 -0.261 0.000 1.315 172 I HN 0.282 nan 8.210 nan 0.000 0.448 173 A N 7.910 130.724 122.820 -0.010 0.000 2.488 173 A HA 0.329 4.649 4.320 -0.000 0.000 0.249 173 A C -1.685 175.908 177.584 0.015 0.000 1.083 173 A CA -1.034 51.007 52.037 0.008 0.000 0.768 173 A CB -0.106 18.909 19.000 0.024 0.000 1.017 173 A HN 0.562 nan 8.150 nan 0.000 0.496 174 P HA -0.248 nan 4.420 nan 0.000 0.217 174 P C 1.259 178.582 177.300 0.039 0.000 1.148 174 P CA 1.959 65.073 63.100 0.024 0.000 0.828 174 P CB 0.052 31.768 31.700 0.026 0.000 0.783 175 K N -0.907 119.517 120.400 0.040 0.000 2.280 175 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 175 K C 0.558 177.194 176.600 0.060 0.000 1.047 175 K CA 1.494 57.809 56.287 0.046 0.000 0.942 175 K CB -0.572 31.952 32.500 0.040 0.000 0.739 175 K HN 0.082 nan 8.250 nan 0.000 0.457 176 D N 0.717 121.162 120.400 0.076 0.000 2.395 176 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 176 D C -0.219 176.179 176.300 0.163 0.000 1.146 176 D CA 0.333 54.403 54.000 0.116 0.000 0.830 176 D CB 0.221 41.110 40.800 0.148 0.000 0.958 176 D HN 0.293 nan 8.370 nan 0.000 0.501 177 M N 0.631 120.302 119.600 0.118 0.000 2.259 177 M HA 0.348 4.828 4.480 -0.000 0.000 0.304 177 M C -0.944 175.423 176.300 0.111 0.000 1.019 177 M CA -0.780 54.598 55.300 0.130 0.000 0.922 177 M CB 3.357 36.006 32.600 0.082 0.000 1.600 177 M HN -0.394 nan 8.290 nan 0.000 0.433 178 V N 3.997 123.995 119.914 0.140 0.000 2.448 178 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 178 V C -0.496 175.698 176.094 0.166 0.000 1.025 178 V CA -0.557 61.824 62.300 0.136 0.000 0.859 178 V CB 1.892 33.822 31.823 0.178 0.000 0.988 178 V HN 0.941 nan 8.190 nan 0.000 0.431 179 M N 5.731 125.401 119.600 0.116 0.000 2.364 179 M HA 0.737 5.217 4.480 -0.000 0.000 0.334 179 M C -1.590 174.793 176.300 0.138 0.000 1.107 179 M CA -0.366 55.016 55.300 0.138 0.000 0.988 179 M CB 1.751 34.411 32.600 0.099 0.000 1.673 179 M HN 0.449 nan 8.290 nan 0.000 0.441 180 V N 3.342 123.362 119.914 0.178 0.000 2.628 180 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 180 V C -0.412 175.714 176.094 0.053 0.000 1.045 180 V CA -0.628 61.775 62.300 0.172 0.000 0.905 180 V CB 2.018 34.024 31.823 0.306 0.000 0.997 180 V HN 0.953 nan 8.190 nan 0.000 0.436 181 S N 4.581 120.308 115.700 0.045 0.000 2.513 181 S HA 0.741 5.211 4.470 -0.000 0.000 0.299 181 S C -0.962 173.647 174.600 0.015 0.000 1.087 181 S CA -0.783 57.427 58.200 0.017 0.000 1.012 181 S CB 1.671 64.880 63.200 0.015 0.000 1.044 181 S HN 0.428 nan 8.310 nan 0.000 0.485 182 I N 3.617 124.191 120.570 0.007 0.000 2.321 182 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 182 I C -0.153 175.978 176.117 0.023 0.000 0.998 182 I CA -0.557 60.752 61.300 0.015 0.000 1.227 182 I CB 0.782 38.792 38.000 0.016 0.000 1.368 182 I HN 0.625 nan 8.210 nan 0.000 0.466 183 M N 8.205 127.816 119.600 0.018 0.000 2.572 183 M HA 0.390 4.870 4.480 -0.000 0.000 0.299 183 M C -2.124 174.185 176.300 0.016 0.000 1.205 183 M CA -1.781 53.529 55.300 0.017 0.000 0.876 183 M CB 2.691 35.298 32.600 0.012 0.000 1.728 183 M HN 0.167 nan 8.290 nan 0.000 0.458 184 P HA 0.105 nan 4.420 nan 0.000 0.255 184 P C 0.026 177.333 177.300 0.012 0.000 1.301 184 P CA 0.262 63.370 63.100 0.013 0.000 0.817 184 P CB 0.098 31.804 31.700 0.009 0.000 1.259 185 C N 0.641 119.948 119.300 0.013 0.000 2.482 185 C HA 0.455 4.915 4.460 -0.000 0.000 0.317 185 C C 1.898 176.896 174.990 0.013 0.000 1.197 185 C CA -0.024 59.003 59.018 0.014 0.000 1.432 185 C CB 0.959 28.709 27.740 0.016 0.000 2.062 185 C HN 0.280 nan 8.230 nan 0.000 0.471 186 T N 1.427 115.990 114.554 0.014 0.000 3.113 186 T HA 0.087 4.437 4.350 -0.000 0.000 0.256 186 T C 1.219 175.926 174.700 0.012 0.000 1.131 186 T CA 0.539 62.647 62.100 0.014 0.000 1.074 186 T CB -0.226 68.651 68.868 0.015 0.000 0.944 186 T HN 0.840 nan 8.240 nan 0.000 0.516 187 R N 0.198 120.706 120.500 0.013 0.000 2.362 187 R HA 0.314 4.654 4.340 -0.000 0.000 0.227 187 R C 1.903 178.207 176.300 0.006 0.000 0.905 187 R CA -0.288 55.819 56.100 0.012 0.000 1.067 187 R CB 0.159 30.472 30.300 0.021 0.000 1.078 187 R HN 0.134 nan 8.270 nan 0.000 0.516 188 K N 0.986 121.388 120.400 0.003 0.000 2.217 188 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 188 K C 1.868 178.453 176.600 -0.026 0.000 1.051 188 K CA 1.094 57.380 56.287 -0.003 0.000 0.952 188 K CB 0.220 32.720 32.500 -0.001 0.000 0.736 188 K HN 0.065 nan 8.250 nan 0.000 0.453 189 Q N 1.171 120.943 119.800 -0.046 0.000 2.084 189 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 189 Q C 1.916 177.873 176.000 -0.073 0.000 0.978 189 Q CA 2.225 57.970 55.803 -0.098 0.000 0.844 189 Q CB -0.201 28.462 28.738 -0.126 0.000 0.898 189 Q HN 0.293 nan 8.270 nan 0.000 0.426 190 S N -0.449 115.227 115.700 -0.040 0.000 2.382 190 S HA -0.225 4.245 4.470 -0.000 0.000 0.228 190 S C 1.910 176.475 174.600 -0.059 0.000 1.027 190 S CA 1.204 59.379 58.200 -0.043 0.000 0.991 190 S CB -0.506 62.678 63.200 -0.026 0.000 0.823 190 S HN 0.588 nan 8.310 nan 0.000 0.469 191 E N 1.888 122.075 120.200 -0.021 0.000 2.031 191 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 191 E C 2.200 178.842 176.600 0.070 0.000 0.994 191 E CA 1.140 57.555 56.400 0.026 0.000 0.800 191 E CB -0.587 29.150 29.700 0.062 0.000 0.752 191 E HN 0.660 nan 8.360 nan 0.000 0.447 192 A N 0.988 123.827 122.820 0.032 0.000 2.019 192 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 192 A C 1.621 179.211 177.584 0.011 0.000 1.164 192 A CA 1.775 53.840 52.037 0.047 0.000 0.644 192 A CB -0.342 18.631 19.000 -0.045 0.000 0.805 192 A HN 0.285 nan 8.150 nan 0.000 0.449 193 D N -0.312 120.040 120.400 -0.080 0.000 2.355 193 D HA 0.020 4.660 4.640 -0.000 0.000 0.218 193 D C 0.434 176.570 176.300 -0.274 0.000 1.004 193 D CA 0.120 54.045 54.000 -0.124 0.000 0.880 193 D CB -0.174 40.579 40.800 -0.078 0.000 0.911 193 D HN 0.400 nan 8.370 nan 0.000 0.528 194 R N 1.519 121.718 120.500 -0.501 0.000 2.504 194 R HA -0.049 4.291 4.340 -0.000 0.000 0.291 194 R C 0.736 176.423 176.300 -1.022 0.000 0.974 194 R CA 0.017 55.497 56.100 -1.034 0.000 1.077 194 R CB 0.551 29.744 30.300 -1.845 0.000 0.926 194 R HN 0.019 nan 8.270 nan 0.000 0.407 195 D N 2.800 122.802 120.400 -0.663 0.000 2.149 195 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 195 D C 1.664 177.895 176.300 -0.116 0.000 1.001 195 D CA 1.643 55.516 54.000 -0.211 0.000 0.849 195 D CB -0.067 40.773 40.800 0.066 0.000 0.939 195 D HN 0.760 nan 8.370 nan 0.000 0.449 196 W N -0.246 120.959 121.300 -0.158 0.000 3.180 196 W HA 0.220 4.879 4.660 -0.000 0.000 0.254 196 W C 0.641 177.238 176.519 0.130 0.000 1.318 196 W CA -0.516 56.816 57.345 -0.022 0.000 1.608 196 W CB -1.306 28.169 29.460 0.025 0.000 1.124 196 W HN -0.222 nan 8.180 nan 0.000 0.694 197 F N 2.982 122.742 119.950 -0.317 0.000 2.668 197 F HA 0.174 4.701 4.527 -0.000 0.000 0.365 197 F C 0.931 176.680 175.800 -0.084 0.000 1.165 197 F CA -1.009 56.868 58.000 -0.204 0.000 1.344 197 F CB -0.559 38.258 39.000 -0.306 0.000 1.658 197 F HN -0.027 nan 8.300 nan 0.000 0.620 198 C N -1.204 118.200 119.300 0.172 0.000 2.505 198 C HA 0.852 5.312 4.460 -0.000 0.000 0.358 198 C C -0.012 175.038 174.990 0.099 0.000 1.226 198 C CA -0.842 58.241 59.018 0.109 0.000 1.900 198 C CB 1.170 28.972 27.740 0.104 0.000 2.306 198 C HN 0.096 nan 8.230 nan 0.000 0.512 199 V N 3.276 123.234 119.914 0.073 0.000 2.394 199 V HA 0.421 4.541 4.120 -0.000 0.000 0.282 199 V C 0.113 176.248 176.094 0.068 0.000 1.031 199 V CA 0.326 62.666 62.300 0.066 0.000 0.881 199 V CB 0.612 32.465 31.823 0.049 0.000 0.982 199 V HN 1.141 nan 8.190 nan 0.000 0.451 205 L N 3.456 124.701 121.223 0.035 0.000 2.295 205 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 205 L C 0.489 177.378 176.870 0.031 0.000 1.079 205 L CA -0.797 54.063 54.840 0.033 0.000 0.830 205 L CB 0.434 42.516 42.059 0.039 0.000 1.200 205 L HN 0.374 nan 8.230 nan 0.000 0.438 206 R N 3.009 123.518 120.500 0.015 0.000 2.410 206 R HA 0.169 4.509 4.340 -0.000 0.000 0.288 206 R C 0.745 177.047 176.300 0.003 0.000 1.051 206 R CA -0.338 55.765 56.100 0.006 0.000 1.021 206 R CB 1.077 31.362 30.300 -0.025 0.000 1.032 206 R HN 0.614 nan 8.270 nan 0.000 0.481 207 Q N 0.473 120.278 119.800 0.010 0.000 2.050 207 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 207 Q C 0.157 176.138 176.000 -0.032 0.000 0.980 207 Q CA 1.246 57.040 55.803 -0.014 0.000 0.840 207 Q CB 0.089 28.800 28.738 -0.045 0.000 0.898 207 Q HN 0.165 nan 8.270 nan 0.000 0.424 208 L N 0.968 122.164 121.223 -0.046 0.000 2.342 208 L HA 0.213 4.553 4.340 -0.000 0.000 0.276 208 L C -0.322 176.487 176.870 -0.102 0.000 0.997 208 L CA 0.001 54.807 54.840 -0.058 0.000 0.838 208 L CB 1.385 43.408 42.059 -0.061 0.000 1.224 208 L HN -0.021 nan 8.230 nan 0.000 0.416 209 D N 2.792 123.095 120.400 -0.162 0.000 2.149 209 D HA 0.040 4.680 4.640 -0.000 0.000 0.206 209 D C -0.161 175.831 176.300 -0.513 0.000 0.967 209 D CA 1.197 54.960 54.000 -0.394 0.000 0.848 209 D CB 0.316 40.773 40.800 -0.572 0.000 0.998 209 D HN 0.497 nan 8.370 nan 0.000 0.474 210 H N -0.371 118.710 119.070 0.019 0.000 2.759 210 H HA 0.410 4.966 4.556 -0.000 0.000 0.354 210 H C -0.741 174.556 175.328 -0.052 0.000 1.074 210 H CA -0.540 55.495 56.048 -0.022 0.000 1.226 210 H CB 2.035 31.888 29.762 0.151 0.000 1.648 210 H HN -0.243 nan 8.280 nan 0.000 0.529 211 V N 4.852 124.759 119.914 -0.012 0.000 2.459 211 V HA 0.408 4.527 4.120 -0.000 0.000 0.295 211 V C 0.411 176.526 176.094 0.036 0.000 1.029 211 V CA -0.547 61.754 62.300 0.001 0.000 0.874 211 V CB 1.703 33.498 31.823 -0.046 0.000 0.985 211 V HN 0.546 nan 8.190 nan 0.000 0.438 212 I N 3.559 124.153 120.570 0.041 0.000 2.569 212 I HA 0.482 4.652 4.170 -0.000 0.000 0.296 212 I C 0.562 176.687 176.117 0.014 0.000 1.028 212 I CA -0.440 60.879 61.300 0.031 0.000 1.082 212 I CB 2.605 40.625 38.000 0.034 0.000 1.264 212 I HN 0.743 nan 8.210 nan 0.000 0.429 213 T N -0.089 114.470 114.554 0.008 0.000 2.847 213 T HA 0.193 4.543 4.350 -0.000 0.000 0.279 213 T C 1.088 175.790 174.700 0.003 0.000 0.984 213 T CA -0.474 61.630 62.100 0.007 0.000 0.988 213 T CB 1.337 70.211 68.868 0.009 0.000 1.040 213 T HN 0.625 nan 8.240 nan 0.000 0.528 214 T N 1.126 115.687 114.554 0.012 0.000 2.665 214 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 214 T C 2.157 176.865 174.700 0.014 0.000 1.035 214 T CA 2.024 64.136 62.100 0.020 0.000 1.151 214 T CB -0.781 68.103 68.868 0.027 0.000 0.862 214 T HN 0.741 nan 8.240 nan 0.000 0.438 215 V N 0.545 120.465 119.914 0.010 0.000 2.427 215 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 215 V C 2.147 178.235 176.094 -0.009 0.000 1.051 215 V CA 1.489 63.794 62.300 0.008 0.000 1.048 215 V CB -0.946 30.883 31.823 0.010 0.000 0.666 215 V HN 0.427 nan 8.190 nan 0.000 0.456 216 E N 0.641 120.831 120.200 -0.018 0.000 2.051 216 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 216 E C 2.100 178.649 176.600 -0.084 0.000 0.991 216 E CA 1.603 57.982 56.400 -0.036 0.000 0.799 216 E CB -0.310 29.376 29.700 -0.023 0.000 0.748 216 E HN 0.544 nan 8.360 nan 0.000 0.449 217 L N 0.783 121.941 121.223 -0.108 0.000 2.046 217 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 217 L C 2.206 178.893 176.870 -0.304 0.000 1.077 217 L CA 2.222 56.908 54.840 -0.256 0.000 0.747 217 L CB -0.927 41.005 42.059 -0.210 0.000 0.896 217 L HN 0.109 nan 8.230 nan 0.000 0.432 218 G N -0.566 108.194 108.800 -0.066 0.000 2.469 218 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 218 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 218 G C 1.444 176.372 174.900 0.046 0.000 1.150 218 G CA 0.971 46.116 45.100 0.074 0.000 0.763 218 G HN 0.474 nan 8.290 nan 0.000 0.561 219 N N 0.706 119.400 118.700 -0.011 0.000 2.120 219 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 219 N C 2.237 177.730 175.510 -0.028 0.000 1.024 219 N CA 0.873 53.918 53.050 -0.008 0.000 0.852 219 N CB -0.343 38.133 38.487 -0.018 0.000 1.003 219 N HN 0.382 nan 8.380 nan 0.000 0.424 220 I N 0.204 120.707 120.570 -0.111 0.000 2.163 220 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 220 I C 1.870 177.955 176.117 -0.054 0.000 1.085 220 I CA 1.205 62.421 61.300 -0.140 0.000 1.347 220 I CB -0.345 37.501 38.000 -0.257 0.000 1.044 220 I HN 0.036 nan 8.210 nan 0.000 0.408 221 F N 0.885 120.843 119.950 0.012 0.000 2.102 221 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 221 F C 2.601 178.401 175.800 0.001 0.000 1.105 221 F CA 1.149 59.153 58.000 0.007 0.000 1.239 221 F CB -0.340 38.665 39.000 0.008 0.000 0.991 221 F HN -0.093 nan 8.300 nan 0.000 0.474 222 K N 0.302 120.817 120.400 0.191 0.000 2.097 222 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 222 K C 1.704 178.344 176.600 0.067 0.000 1.049 222 K CA 1.557 57.906 56.287 0.104 0.000 0.933 222 K CB -0.258 32.287 32.500 0.074 0.000 0.717 222 K HN 0.341 nan 8.250 nan 0.000 0.442 223 E N 0.213 120.444 120.200 0.052 0.000 2.274 223 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 223 E C 1.345 177.963 176.600 0.031 0.000 0.996 223 E CA 0.638 57.054 56.400 0.028 0.000 0.840 223 E CB 0.184 29.889 29.700 0.008 0.000 0.772 223 E HN 0.191 nan 8.360 nan 0.000 0.491 224 R N -0.499 120.034 120.500 0.055 0.000 2.393 224 R HA 0.127 4.467 4.340 -0.000 0.000 0.244 224 R C 0.779 177.109 176.300 0.051 0.000 0.920 224 R CA 0.412 56.544 56.100 0.052 0.000 1.076 224 R CB 0.811 31.154 30.300 0.073 0.000 1.119 224 R HN 0.138 nan 8.270 nan 0.000 0.524 225 G N 2.068 110.899 108.800 0.050 0.000 2.225 225 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 225 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 225 G C 0.121 175.037 174.900 0.026 0.000 1.024 225 G CA 0.064 45.184 45.100 0.033 0.000 0.784 225 G HN 0.297 nan 8.290 nan 0.000 0.507 226 I N 0.788 121.390 120.570 0.053 0.000 2.312 226 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 226 I C 0.229 176.315 176.117 -0.053 0.000 1.031 226 I CA -0.691 60.606 61.300 -0.006 0.000 1.293 226 I CB 1.074 39.087 38.000 0.021 0.000 1.403 226 I HN 0.092 nan 8.210 nan 0.000 0.484 227 N N 7.619 126.268 118.700 -0.084 0.000 2.546 227 N HA 0.253 4.993 4.740 -0.000 0.000 0.238 227 N C 0.705 176.128 175.510 -0.145 0.000 0.984 227 N CA -0.272 52.727 53.050 -0.086 0.000 0.935 227 N CB 1.268 39.726 38.487 -0.048 0.000 1.122 227 N HN 0.607 nan 8.380 nan 0.000 0.510 228 L N 2.369 123.467 121.223 -0.207 0.000 2.079 228 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 228 L C 2.195 178.981 176.870 -0.140 0.000 1.081 228 L CA 1.527 56.219 54.840 -0.247 0.000 0.752 228 L CB -0.342 41.558 42.059 -0.265 0.000 0.896 228 L HN 0.561 nan 8.230 nan 0.000 0.433 229 A N -0.429 122.337 122.820 -0.090 0.000 2.070 229 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 229 A C 1.928 179.479 177.584 -0.055 0.000 1.159 229 A CA 1.366 53.368 52.037 -0.058 0.000 0.656 229 A CB -0.307 18.671 19.000 -0.037 0.000 0.800 229 A HN 0.510 nan 8.150 nan 0.000 0.453 230 E N -0.730 119.431 120.200 -0.065 0.000 2.481 230 E HA 0.249 4.599 4.350 -0.000 0.000 0.198 230 E C -0.397 176.164 176.600 -0.065 0.000 1.027 230 E CA -0.388 55.979 56.400 -0.055 0.000 0.900 230 E CB 0.188 29.860 29.700 -0.047 0.000 0.993 230 E HN 0.527 nan 8.360 nan 0.000 0.482 231 L N 2.816 123.987 121.223 -0.087 0.000 2.418 231 L HA 0.284 4.624 4.340 -0.000 0.000 0.265 231 L C -1.858 174.968 176.870 -0.073 0.000 1.143 231 L CA -2.036 52.748 54.840 -0.094 0.000 0.809 231 L CB 0.157 42.133 42.059 -0.138 0.000 1.124 231 L HN -0.105 nan 8.230 nan 0.000 0.456 232 P HA 0.066 nan 4.420 nan 0.000 0.274 232 P C -0.964 176.299 177.300 -0.062 0.000 1.256 232 P CA -0.514 62.554 63.100 -0.052 0.000 0.795 232 P CB 0.526 32.199 31.700 -0.046 0.000 1.038 233 E N 0.199 120.372 120.200 -0.046 0.000 2.324 233 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 233 E C 0.831 177.390 176.600 -0.069 0.000 1.028 233 E CA 0.270 56.641 56.400 -0.048 0.000 0.890 233 E CB 0.532 30.223 29.700 -0.015 0.000 1.004 233 E HN 0.537 nan 8.360 nan 0.000 0.431 234 G N 2.145 110.875 108.800 -0.117 0.000 2.574 234 G HA2 0.326 4.286 3.960 -0.000 0.000 0.248 234 G HA3 0.326 4.286 3.960 -0.000 0.000 0.248 234 G C -0.424 174.384 174.900 -0.153 0.000 1.422 234 G CA -0.096 44.915 45.100 -0.147 0.000 1.051 234 G HN 0.398 nan 8.290 nan 0.000 0.560 235 E N -2.082 117.999 120.200 -0.199 0.000 2.390 235 E HA 0.458 4.808 4.350 -0.000 0.000 0.277 235 E C -1.765 174.706 176.600 -0.215 0.000 0.939 235 E CA -0.858 55.463 56.400 -0.133 0.000 0.769 235 E CB 1.162 30.860 29.700 -0.004 0.000 1.251 235 E HN 0.411 nan 8.360 nan 0.000 0.450 236 W N 1.670 122.983 121.300 0.022 0.000 2.283 236 W HA 0.414 5.074 4.660 -0.000 0.000 0.341 236 W C 0.153 176.689 176.519 0.028 0.000 1.206 236 W CA -0.225 57.133 57.345 0.022 0.000 1.294 236 W CB 0.703 30.200 29.460 0.061 0.000 1.154 236 W HN 0.248 nan 8.180 nan 0.000 0.613 237 D N 1.234 121.806 120.400 0.288 0.000 2.217 237 D HA 0.058 4.698 4.640 -0.000 0.000 0.248 237 D C -0.740 175.784 176.300 0.373 0.000 1.008 237 D CA -0.521 53.616 54.000 0.227 0.000 0.914 237 D CB 1.323 42.145 40.800 0.037 0.000 1.182 237 D HN 0.193 nan 8.370 nan 0.000 0.451 238 N N 1.518 120.371 118.700 0.255 0.000 2.422 238 N HA 0.169 4.909 4.740 -0.000 0.000 0.266 238 N C -2.006 173.493 175.510 -0.018 0.000 1.007 238 N CA -1.851 51.258 53.050 0.098 0.000 0.941 238 N CB 1.814 40.340 38.487 0.066 0.000 1.115 238 N HN -0.049 nan 8.380 nan 0.000 0.492 239 P HA -0.048 nan 4.420 nan 0.000 0.225 239 P C 1.354 178.382 177.300 -0.454 0.000 1.148 239 P CA 0.928 63.493 63.100 -0.891 0.000 0.779 239 P CB 0.259 31.028 31.700 -1.552 0.000 0.780 240 M N -2.301 117.118 119.600 -0.302 0.000 2.394 240 M HA 0.141 4.621 4.480 -0.000 0.000 0.264 240 M C 1.616 177.978 176.300 0.104 0.000 1.073 240 M CA 1.387 56.675 55.300 -0.019 0.000 1.111 240 M CB -1.663 30.945 32.600 0.013 0.000 1.401 240 M HN 0.174 nan 8.290 nan 0.000 0.448 241 G N 0.899 109.728 108.800 0.048 0.000 2.157 241 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 241 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 241 G C 0.188 175.124 174.900 0.059 0.000 0.979 241 G CA 0.340 45.477 45.100 0.061 0.000 0.650 241 G HN 0.601 nan 8.290 nan 0.000 0.529 242 V N -3.407 116.547 119.914 0.066 0.000 3.007 242 V HA 1.014 5.134 4.120 -0.000 0.000 0.311 242 V C 0.913 177.047 176.094 0.067 0.000 1.120 242 V CA 0.058 62.395 62.300 0.062 0.000 0.980 242 V CB 1.384 33.245 31.823 0.063 0.000 1.033 242 V HN 2.266 nan 8.190 nan 0.000 0.429 243 G N 2.229 111.066 108.800 0.062 0.000 2.741 243 G HA2 0.232 4.192 3.960 -0.000 0.000 0.222 243 G HA3 0.232 4.192 3.960 -0.000 0.000 0.222 243 G C -0.179 174.767 174.900 0.075 0.000 1.364 243 G CA 0.110 45.250 45.100 0.066 0.000 0.866 243 G HN 2.502 nan 8.290 nan 0.000 0.555 244 S N -0.673 115.075 115.700 0.080 0.000 2.648 244 S HA 1.031 5.501 4.470 -0.000 0.000 0.305 244 S C 0.788 175.459 174.600 0.118 0.000 1.094 244 S CA 0.599 58.855 58.200 0.093 0.000 0.983 244 S CB 1.714 64.962 63.200 0.079 0.000 1.101 244 S HN 3.048 nan 8.310 nan 0.000 0.514 245 G N 0.300 109.192 108.800 0.153 0.000 2.728 245 G HA2 0.271 4.231 3.960 -0.000 0.000 0.294 245 G HA3 0.271 4.231 3.960 -0.000 0.000 0.294 245 G C 0.556 175.582 174.900 0.211 0.000 1.342 245 G CA -0.174 45.042 45.100 0.193 0.000 0.866 245 G HN 1.832 nan 8.290 nan 0.000 0.534 246 A N -0.521 122.405 122.820 0.177 0.000 2.206 246 A HA 0.548 4.868 4.320 -0.000 0.000 0.211 246 A C 2.655 180.316 177.584 0.129 0.000 1.158 246 A CA 1.968 54.075 52.037 0.116 0.000 0.761 246 A CB -0.762 18.130 19.000 -0.180 0.000 0.801 246 A HN 2.998 nan 8.150 nan 0.000 0.473 247 G N -1.640 107.250 108.800 0.149 0.000 2.143 247 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.248 247 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.248 247 G C 0.026 175.087 174.900 0.268 0.000 0.991 247 G CA 0.307 45.544 45.100 0.228 0.000 0.689 247 G HN 0.968 nan 8.290 nan 0.000 0.522 248 V N 0.998 120.992 119.914 0.133 0.000 2.680 248 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 248 V C 0.970 177.080 176.094 0.026 0.000 1.052 248 V CA -1.088 61.236 62.300 0.041 0.000 0.908 248 V CB 1.975 33.790 31.823 -0.013 0.000 1.001 248 V HN 0.290 nan 8.190 nan 0.000 0.431 249 L N 2.422 123.647 121.223 0.003 0.000 2.475 249 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 249 L C 0.030 176.934 176.870 0.057 0.000 1.198 249 L CA -0.282 54.582 54.840 0.041 0.000 0.814 249 L CB 0.520 42.591 42.059 0.021 0.000 1.134 249 L HN 0.618 nan 8.230 nan 0.000 0.478 250 F N 0.656 120.587 119.950 -0.032 0.000 2.529 250 F HA 0.463 4.990 4.527 -0.000 0.000 0.365 250 F C 0.660 176.424 175.800 -0.060 0.000 1.102 250 F CA 1.111 59.092 58.000 -0.032 0.000 1.271 250 F CB 0.428 39.420 39.000 -0.013 0.000 1.120 250 F HN 0.540 nan 8.300 nan 0.000 0.579 251 G N 2.848 111.178 108.800 -0.784 0.000 2.373 251 G HA2 0.223 4.183 3.960 -0.000 0.000 0.634 251 G HA3 0.223 4.183 3.960 -0.000 0.000 0.634 251 G C -1.049 173.554 174.900 -0.495 0.000 1.267 251 G CA -0.551 44.189 45.100 -0.599 0.000 1.008 251 G HN 0.992 nan 8.290 nan 0.000 0.497 252 T N -2.031 112.263 114.554 -0.432 0.000 2.907 252 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 252 T C 1.548 176.063 174.700 -0.309 0.000 1.043 252 T CA 1.135 62.932 62.100 -0.503 0.000 1.003 252 T CB 1.542 70.036 68.868 -0.623 0.000 1.084 252 T HN 1.888 nan 8.240 nan 0.000 0.483 253 T N -0.195 114.194 114.554 -0.275 0.000 3.037 253 T HA 0.377 4.727 4.350 -0.000 0.000 0.251 253 T C 1.678 176.300 174.700 -0.130 0.000 1.079 253 T CA 0.937 62.936 62.100 -0.168 0.000 1.067 253 T CB -0.163 68.625 68.868 -0.133 0.000 0.948 253 T HN 1.640 nan 8.240 nan 0.000 0.496 254 G N 0.789 109.501 108.800 -0.146 0.000 2.175 254 G HA2 0.295 4.255 3.960 -0.000 0.000 0.244 254 G HA3 0.295 4.255 3.960 -0.000 0.000 0.244 254 G C 0.803 175.673 174.900 -0.050 0.000 0.982 254 G CA 0.060 45.107 45.100 -0.088 0.000 0.641 254 G HN 1.900 nan 8.290 nan 0.000 0.527 255 G N -2.557 106.212 108.800 -0.051 0.000 2.662 255 G HA2 0.170 4.129 3.960 -0.000 0.000 0.686 255 G HA3 0.170 4.129 3.960 -0.000 0.000 0.686 255 G C 0.717 175.610 174.900 -0.011 0.000 1.271 255 G CA 0.080 45.170 45.100 -0.017 0.000 0.816 255 G HN 1.269 nan 8.290 nan 0.000 0.608 256 V N 1.454 121.370 119.914 0.003 0.000 2.332 256 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 256 V C 2.950 179.079 176.094 0.059 0.000 1.055 256 V CA 3.101 65.414 62.300 0.022 0.000 1.038 256 V CB -0.732 31.109 31.823 0.030 0.000 0.651 256 V HN 0.761 nan 8.190 nan 0.000 0.450 257 M N -0.213 119.420 119.600 0.055 0.000 2.077 257 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 257 M C 2.338 178.721 176.300 0.140 0.000 1.070 257 M CA 2.381 57.752 55.300 0.118 0.000 1.125 257 M CB -0.269 32.322 32.600 -0.014 0.000 1.339 257 M HN 0.485 nan 8.290 nan 0.000 0.409 258 E N -0.087 120.143 120.200 0.050 0.000 2.077 258 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 258 E C 1.726 178.336 176.600 0.016 0.000 0.989 258 E CA 1.430 57.843 56.400 0.022 0.000 0.800 258 E CB -0.085 29.602 29.700 -0.020 0.000 0.746 258 E HN 0.605 nan 8.360 nan 0.000 0.452 259 A N 1.009 123.836 122.820 0.011 0.000 1.929 259 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 259 A C 2.376 179.972 177.584 0.021 0.000 1.176 259 A CA 1.475 53.513 52.037 0.002 0.000 0.628 259 A CB -0.651 18.338 19.000 -0.019 0.000 0.816 259 A HN 0.418 nan 8.150 nan 0.000 0.444 260 A N -0.041 122.804 122.820 0.042 0.000 1.877 260 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 260 A C 2.156 179.721 177.584 -0.032 0.000 1.186 260 A CA 1.516 53.567 52.037 0.023 0.000 0.620 260 A CB -0.646 18.400 19.000 0.075 0.000 0.822 260 A HN 0.463 nan 8.150 nan 0.000 0.443 261 L N -1.067 120.153 121.223 -0.005 0.000 2.042 261 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 261 L C 2.812 179.682 176.870 -0.001 0.000 1.076 261 L CA 1.889 56.704 54.840 -0.042 0.000 0.749 261 L CB -0.414 41.660 42.059 0.025 0.000 0.893 261 L HN 0.500 nan 8.230 nan 0.000 0.432 262 R N -0.490 120.017 120.500 0.013 0.000 2.081 262 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 262 R C 2.217 178.571 176.300 0.091 0.000 1.131 262 R CA 1.933 58.063 56.100 0.050 0.000 0.960 262 R CB -0.296 30.017 30.300 0.022 0.000 0.856 262 R HN 0.218 nan 8.270 nan 0.000 0.436 263 T N 0.726 115.314 114.554 0.056 0.000 2.635 263 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 263 T C 1.823 176.532 174.700 0.015 0.000 1.040 263 T CA 1.697 63.825 62.100 0.046 0.000 1.156 263 T CB -0.432 68.452 68.868 0.026 0.000 0.863 263 T HN 0.507 nan 8.240 nan 0.000 0.430 264 A N 0.349 123.161 122.820 -0.013 0.000 1.877 264 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 264 A C 2.118 179.685 177.584 -0.028 0.000 1.186 264 A CA 1.796 53.801 52.037 -0.052 0.000 0.620 264 A CB -1.165 17.759 19.000 -0.125 0.000 0.822 264 A HN 0.613 nan 8.150 nan 0.000 0.443 265 Y N 0.807 121.044 120.300 -0.105 0.000 2.128 265 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 265 Y C 2.319 178.215 175.900 -0.006 0.000 1.154 265 Y CA 2.401 60.458 58.100 -0.073 0.000 1.149 265 Y CB -0.194 38.231 38.460 -0.059 0.000 0.976 265 Y HN 0.479 nan 8.280 nan 0.000 0.505 266 E N -0.064 120.220 120.200 0.140 0.000 2.107 266 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 266 E C 2.198 178.783 176.600 -0.026 0.000 0.982 266 E CA 1.250 57.693 56.400 0.070 0.000 0.809 266 E CB -0.208 29.576 29.700 0.140 0.000 0.756 266 E HN 0.495 nan 8.360 nan 0.000 0.459 267 L N 0.040 121.244 121.223 -0.033 0.000 2.046 267 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 267 L C 2.373 179.187 176.870 -0.094 0.000 1.077 267 L CA 0.978 55.800 54.840 -0.030 0.000 0.747 267 L CB -0.333 41.728 42.059 0.004 0.000 0.896 267 L HN 0.120 nan 8.230 nan 0.000 0.432 268 F N 0.775 120.447 119.950 -0.462 0.000 2.134 268 F HA -0.250 4.276 4.527 -0.000 0.000 0.299 268 F C 2.677 178.234 175.800 -0.405 0.000 1.097 268 F CA 2.030 59.570 58.000 -0.767 0.000 1.264 268 F CB -0.041 38.509 39.000 -0.750 0.000 1.001 268 F HN 0.144 nan 8.300 nan 0.000 0.479 269 T N -3.891 110.552 114.554 -0.186 0.000 3.015 269 T HA 0.315 4.665 4.350 -0.000 0.000 0.250 269 T C 1.683 176.304 174.700 -0.132 0.000 1.057 269 T CA 0.562 62.540 62.100 -0.203 0.000 1.066 269 T CB 0.084 68.681 68.868 -0.452 0.000 0.959 269 T HN 0.552 nan 8.240 nan 0.000 0.488 270 G N 1.794 110.535 108.800 -0.099 0.000 2.148 270 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 270 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 270 G C 0.229 175.125 174.900 -0.007 0.000 0.981 270 G CA 0.697 45.776 45.100 -0.037 0.000 0.670 270 G HN 1.335 nan 8.290 nan 0.000 0.528 271 T N -1.744 112.804 114.554 -0.009 0.000 2.893 271 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 271 T C -2.910 171.907 174.700 0.195 0.000 1.028 271 T CA -1.724 60.423 62.100 0.078 0.000 0.995 271 T CB 3.617 72.541 68.868 0.094 0.000 1.051 271 T HN 0.071 nan 8.240 nan 0.000 0.470 272 P HA 0.315 nan 4.420 nan 0.000 0.275 272 P C -0.855 176.572 177.300 0.212 0.000 1.228 272 P CA -0.691 62.517 63.100 0.180 0.000 0.786 272 P CB 0.590 32.347 31.700 0.095 0.000 0.927 273 L N 5.544 126.831 121.223 0.107 0.000 2.264 273 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 273 L C -2.145 174.656 176.870 -0.115 0.000 1.044 273 L CA -2.338 52.392 54.840 -0.184 0.000 0.807 273 L CB 0.533 42.386 42.059 -0.343 0.000 1.192 273 L HN 0.265 nan 8.230 nan 0.000 0.425 274 P HA 0.134 nan 4.420 nan 0.000 0.275 274 P C -0.733 176.513 177.300 -0.090 0.000 1.266 274 P CA -0.599 62.454 63.100 -0.078 0.000 0.793 274 P CB 0.456 32.117 31.700 -0.064 0.000 1.074 275 R N 0.308 120.767 120.500 -0.068 0.000 2.538 275 R HA 0.178 4.517 4.340 -0.000 0.000 0.282 275 R C 0.244 176.502 176.300 -0.070 0.000 1.009 275 R CA 0.015 56.075 56.100 -0.066 0.000 1.063 275 R CB -0.854 29.414 30.300 -0.054 0.000 0.945 275 R HN 0.484 nan 8.270 nan 0.000 0.414 276 L N 1.297 122.478 121.223 -0.071 0.000 2.417 276 L HA 0.166 4.506 4.340 -0.000 0.000 0.268 276 L C 0.569 177.407 176.870 -0.053 0.000 1.158 276 L CA 0.145 54.943 54.840 -0.069 0.000 0.819 276 L CB 0.776 42.795 42.059 -0.067 0.000 1.112 276 L HN 0.447 nan 8.230 nan 0.000 0.458 277 S N 3.343 119.013 115.700 -0.049 0.000 2.669 277 S HA 0.442 4.912 4.470 -0.000 0.000 0.315 277 S C -0.349 174.228 174.600 -0.039 0.000 1.106 277 S CA -0.644 57.532 58.200 -0.040 0.000 1.107 277 S CB 0.723 63.903 63.200 -0.034 0.000 0.990 277 S HN 0.236 nan 8.310 nan 0.000 0.471 278 L N 3.561 124.758 121.223 -0.042 0.000 2.397 278 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 278 L C 0.890 177.738 176.870 -0.037 0.000 1.148 278 L CA 0.074 54.887 54.840 -0.045 0.000 0.825 278 L CB 0.766 42.789 42.059 -0.060 0.000 1.117 278 L HN 0.704 nan 8.230 nan 0.000 0.456 279 S N 1.314 116.996 115.700 -0.031 0.000 2.503 279 S HA 0.477 4.947 4.470 -0.000 0.000 0.301 279 S C -0.343 174.244 174.600 -0.023 0.000 1.087 279 S CA -0.993 57.194 58.200 -0.023 0.000 1.042 279 S CB 1.967 65.159 63.200 -0.014 0.000 1.043 279 S HN 0.526 nan 8.310 nan 0.000 0.489 280 E N 1.306 121.493 120.200 -0.022 0.000 2.384 280 E HA 0.220 4.570 4.350 -0.000 0.000 0.266 280 E C -0.646 175.948 176.600 -0.009 0.000 1.012 280 E CA -0.281 56.106 56.400 -0.021 0.000 0.901 280 E CB 0.756 30.445 29.700 -0.020 0.000 0.967 280 E HN 0.453 nan 8.360 nan 0.000 0.435 281 V N 4.066 123.976 119.914 -0.007 0.000 2.461 281 V HA 0.121 4.241 4.120 -0.000 0.000 0.275 281 V C 0.563 176.661 176.094 0.008 0.000 1.047 281 V CA -0.338 61.970 62.300 0.014 0.000 0.955 281 V CB 1.050 32.894 31.823 0.035 0.000 0.988 281 V HN 0.592 nan 8.190 nan 0.000 0.471 282 R N 3.474 123.979 120.500 0.010 0.000 2.442 282 R HA 0.436 4.776 4.340 -0.000 0.000 0.291 282 R C 1.157 177.461 176.300 0.007 0.000 1.069 282 R CA 1.010 57.113 56.100 0.005 0.000 1.022 282 R CB 0.260 30.562 30.300 0.002 0.000 0.976 282 R HN 1.097 nan 8.270 nan 0.000 0.443 283 G N 3.505 112.308 108.800 0.004 0.000 2.159 283 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 283 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 283 G C -0.076 174.827 174.900 0.006 0.000 0.977 283 G CA 0.320 45.423 45.100 0.005 0.000 0.652 283 G HN 0.548 nan 8.290 nan 0.000 0.531 284 M N 1.487 121.089 119.600 0.004 0.000 2.122 284 M HA 0.236 4.716 4.480 -0.000 0.000 0.269 284 M C -1.262 175.032 176.300 -0.011 0.000 0.954 284 M CA -0.764 54.537 55.300 0.001 0.000 0.998 284 M CB 1.517 34.122 32.600 0.008 0.000 1.755 284 M HN 0.002 nan 8.290 nan 0.000 0.459 285 D N 1.730 122.123 120.400 -0.012 0.000 2.443 285 D HA 0.219 4.859 4.640 -0.000 0.000 0.239 285 D C 1.248 177.530 176.300 -0.030 0.000 1.136 285 D CA 1.260 55.249 54.000 -0.018 0.000 0.879 285 D CB 1.078 41.871 40.800 -0.013 0.000 1.195 285 D HN 0.988 nan 8.370 nan 0.000 0.443 286 G N 1.453 110.232 108.800 -0.036 0.000 2.166 286 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 286 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 286 G C 0.178 175.033 174.900 -0.075 0.000 0.986 286 G CA -0.128 44.941 45.100 -0.051 0.000 0.683 286 G HN 0.438 nan 8.290 nan 0.000 0.527 287 I N 0.022 120.548 120.570 -0.073 0.000 2.433 287 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 287 I C 0.249 176.309 176.117 -0.095 0.000 1.001 287 I CA -0.701 60.537 61.300 -0.104 0.000 1.119 287 I CB 1.611 39.555 38.000 -0.092 0.000 1.289 287 I HN 0.013 nan 8.210 nan 0.000 0.438 288 K N 5.047 125.369 120.400 -0.131 0.000 2.385 288 K HA 0.659 4.979 4.320 -0.000 0.000 0.248 288 K C -0.671 175.843 176.600 -0.143 0.000 0.955 288 K CA -0.767 55.457 56.287 -0.106 0.000 0.816 288 K CB 3.231 35.675 32.500 -0.093 0.000 1.250 288 K HN 0.724 nan 8.250 nan 0.000 0.434 289 E N -0.049 120.103 120.200 -0.081 0.000 2.446 289 E HA 0.551 4.901 4.350 -0.000 0.000 0.276 289 E C -1.387 175.205 176.600 -0.014 0.000 0.969 289 E CA -0.836 55.530 56.400 -0.056 0.000 0.800 289 E CB 2.495 32.242 29.700 0.078 0.000 1.341 289 E HN 0.371 nan 8.360 nan 0.000 0.460 290 T N 0.312 114.874 114.554 0.014 0.000 2.942 290 T HA 0.364 4.714 4.350 -0.000 0.000 0.327 290 T C -1.788 172.939 174.700 0.045 0.000 1.360 290 T CA -0.856 61.253 62.100 0.015 0.000 1.055 290 T CB 1.193 70.050 68.868 -0.018 0.000 1.261 290 T HN 0.482 nan 8.240 nan 0.000 0.485 291 N N 3.196 121.913 118.700 0.029 0.000 2.408 291 N HA 0.531 5.271 4.740 -0.000 0.000 0.280 291 N C -0.876 174.645 175.510 0.017 0.000 1.002 291 N CA -0.378 52.693 53.050 0.035 0.000 0.907 291 N CB 1.537 40.038 38.487 0.023 0.000 1.161 291 N HN 0.558 nan 8.380 nan 0.000 0.488 292 I N 1.508 122.099 120.570 0.036 0.000 2.390 292 I HA 0.148 4.318 4.170 -0.000 0.000 0.283 292 I C 0.414 176.604 176.117 0.121 0.000 1.016 292 I CA -0.749 60.572 61.300 0.037 0.000 1.151 292 I CB 1.300 39.299 38.000 -0.002 0.000 1.293 292 I HN 0.375 nan 8.210 nan 0.000 0.458 293 T N 4.299 118.941 114.554 0.146 0.000 2.832 293 T HA 0.629 4.978 4.350 -0.000 0.000 0.296 293 T C -0.261 174.651 174.700 0.354 0.000 0.968 293 T CA -0.608 61.639 62.100 0.245 0.000 1.107 293 T CB 0.971 69.876 68.868 0.061 0.000 0.916 293 T HN 0.454 nan 8.240 nan 0.000 0.517 294 M N 3.415 123.220 119.600 0.341 0.000 2.106 294 M HA 0.380 4.859 4.480 -0.000 0.000 0.288 294 M C -1.223 175.236 176.300 0.264 0.000 0.941 294 M CA -0.953 54.454 55.300 0.177 0.000 0.934 294 M CB 2.330 34.824 32.600 -0.177 0.000 1.551 294 M HN 0.375 nan 8.290 nan 0.000 0.437 295 V N 4.564 124.625 119.914 0.245 0.000 2.407 295 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 295 V C -2.143 174.016 176.094 0.110 0.000 1.037 295 V CA -1.724 60.686 62.300 0.184 0.000 0.900 295 V CB 1.183 33.104 31.823 0.163 0.000 0.983 295 V HN 0.582 nan 8.190 nan 0.000 0.459 296 P HA 0.176 nan 4.420 nan 0.000 0.269 296 P C -0.264 176.938 177.300 -0.165 0.000 1.209 296 P CA -0.033 62.864 63.100 -0.338 0.000 0.776 296 P CB 0.483 31.970 31.700 -0.354 0.000 0.876 297 A N 5.283 128.002 122.820 -0.169 0.000 2.511 297 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 297 A C -1.949 175.598 177.584 -0.061 0.000 1.069 297 A CA -1.001 50.987 52.037 -0.081 0.000 0.763 297 A CB -1.253 17.712 19.000 -0.058 0.000 1.001 297 A HN 0.415 nan 8.150 nan 0.000 0.498 298 P HA 0.161 nan 4.420 nan 0.000 0.264 298 P C 0.980 178.258 177.300 -0.036 0.000 1.193 298 P CA 1.616 64.698 63.100 -0.030 0.000 0.763 298 P CB 0.602 32.292 31.700 -0.016 0.000 0.810 299 G N 1.948 110.724 108.800 -0.040 0.000 2.179 299 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 299 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 299 G C 0.373 175.230 174.900 -0.072 0.000 0.977 299 G CA 0.409 45.481 45.100 -0.047 0.000 0.641 299 G HN 0.866 nan 8.290 nan 0.000 0.533 300 S N -0.109 115.542 115.700 -0.082 0.000 2.632 300 S HA 0.556 5.026 4.470 -0.000 0.000 0.267 300 S C 1.549 176.029 174.600 -0.199 0.000 1.276 300 S CA 0.418 58.546 58.200 -0.120 0.000 0.998 300 S CB 1.523 64.692 63.200 -0.052 0.000 0.953 300 S HN 0.897 nan 8.310 nan 0.000 0.547 301 K N -0.000 120.192 120.400 -0.347 0.000 2.148 301 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 301 K C 1.283 177.634 176.600 -0.415 0.000 1.050 301 K CA 1.299 57.337 56.287 -0.414 0.000 0.942 301 K CB -0.639 31.553 32.500 -0.514 0.000 0.724 301 K HN 0.536 nan 8.250 nan 0.000 0.446 302 F N 2.408 122.204 119.950 -0.257 0.000 2.134 302 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 302 F C 2.602 178.224 175.800 -0.297 0.000 1.097 302 F CA 1.511 59.289 58.000 -0.369 0.000 1.264 302 F CB -0.623 37.856 39.000 -0.867 0.000 1.001 302 F HN 0.210 nan 8.300 nan 0.000 0.479 303 E N 0.412 120.552 120.200 -0.100 0.000 2.077 303 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 303 E C 2.264 178.853 176.600 -0.018 0.000 0.989 303 E CA 1.265 57.625 56.400 -0.067 0.000 0.800 303 E CB -0.166 29.496 29.700 -0.064 0.000 0.746 303 E HN 0.545 nan 8.360 nan 0.000 0.452 304 E N 0.458 120.626 120.200 -0.053 0.000 2.031 304 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 304 E C 2.305 178.916 176.600 0.019 0.000 0.994 304 E CA 1.121 57.499 56.400 -0.037 0.000 0.800 304 E CB -0.118 29.450 29.700 -0.221 0.000 0.752 304 E HN 0.321 nan 8.360 nan 0.000 0.447 305 L N 0.746 121.950 121.223 -0.031 0.000 2.042 305 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 305 L C 2.740 179.663 176.870 0.088 0.000 1.076 305 L CA 0.926 55.782 54.840 0.026 0.000 0.749 305 L CB -0.433 41.646 42.059 0.034 0.000 0.893 305 L HN 0.290 nan 8.230 nan 0.000 0.432 306 L N -0.161 121.114 121.223 0.087 0.000 2.083 306 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 306 L C 2.763 179.670 176.870 0.061 0.000 1.083 306 L CA 1.447 56.335 54.840 0.080 0.000 0.752 306 L CB -0.372 41.722 42.059 0.060 0.000 0.899 306 L HN 0.325 nan 8.230 nan 0.000 0.433 307 K N -0.606 119.841 120.400 0.078 0.000 2.021 307 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 307 K C 2.005 178.629 176.600 0.040 0.000 1.047 307 K CA 1.157 57.475 56.287 0.051 0.000 0.943 307 K CB -0.058 32.477 32.500 0.058 0.000 0.725 307 K HN 0.252 nan 8.250 nan 0.000 0.439 308 H N 0.309 119.373 119.070 -0.011 0.000 2.545 308 H HA 0.007 4.563 4.556 -0.000 0.000 0.282 308 H C -0.108 175.218 175.328 -0.004 0.000 1.020 308 H CA 1.132 57.173 56.048 -0.011 0.000 1.243 308 H CB 0.147 29.898 29.762 -0.019 0.000 1.377 308 H HN 0.183 nan 8.280 nan 0.000 0.581 309 R N -0.936 119.624 120.500 0.100 0.000 2.921 309 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 309 R C -0.222 176.108 176.300 0.050 0.000 1.696 309 R CA -0.004 56.135 56.100 0.064 0.000 1.161 309 R CB 0.542 30.884 30.300 0.070 0.000 1.337 309 R HN 0.028 nan 8.270 nan 0.000 0.496 310 A N 1.710 124.545 122.820 0.026 0.000 2.072 310 A HA 0.359 4.679 4.320 -0.000 0.000 0.216 310 A C 0.975 178.569 177.584 0.016 0.000 1.156 310 A CA 1.153 53.200 52.037 0.017 0.000 0.701 310 A CB 0.146 19.146 19.000 0.000 0.000 0.816 310 A HN 0.775 nan 8.150 nan 0.000 0.458 324 P HA 0.034 nan 4.420 nan 0.000 0.225 324 P C 0.357 177.716 177.300 0.099 0.000 1.148 324 P CA 0.557 63.752 63.100 0.159 0.000 0.779 324 P CB 0.513 32.307 31.700 0.157 0.000 0.780 325 L N -0.188 121.092 121.223 0.094 0.000 2.454 325 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 325 L C -0.099 176.905 176.870 0.223 0.000 1.025 325 L CA -1.004 53.851 54.840 0.026 0.000 0.901 325 L CB 1.532 43.420 42.059 -0.284 0.000 1.210 325 L HN -0.218 nan 8.230 nan 0.000 0.457 326 A N 1.820 124.767 122.820 0.211 0.000 2.409 326 A HA 0.231 4.551 4.320 -0.000 0.000 0.267 326 A C -0.881 176.875 177.584 0.286 0.000 1.127 326 A CA -0.210 51.982 52.037 0.259 0.000 0.795 326 A CB 0.183 19.289 19.000 0.176 0.000 1.061 326 A HN 0.679 nan 8.150 nan 0.000 0.502 327 W N 3.814 125.209 121.300 0.158 0.000 2.381 327 W HA 0.255 4.915 4.660 -0.000 0.000 0.321 327 W C 0.219 176.789 176.519 0.086 0.000 1.407 327 W CA -0.091 57.322 57.345 0.113 0.000 1.274 327 W CB 0.634 30.177 29.460 0.139 0.000 1.310 327 W HN 0.808 nan 8.180 nan 0.000 0.551 328 D N 3.315 123.515 120.400 -0.334 0.000 2.348 328 D HA 0.052 4.692 4.640 -0.000 0.000 0.248 328 D C 1.685 177.651 176.300 -0.556 0.000 1.142 328 D CA 0.640 54.434 54.000 -0.343 0.000 0.904 328 D CB -0.559 40.080 40.800 -0.268 0.000 0.901 328 D HN 0.724 nan 8.370 nan 0.000 0.523 329 G N -1.001 107.250 108.800 -0.915 0.000 2.184 329 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.264 329 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.264 329 G C 0.786 174.796 174.900 -1.484 0.000 0.975 329 G CA 0.278 44.788 45.100 -0.983 0.000 0.642 329 G HN 1.463 nan 8.290 nan 0.000 0.536 330 G N -1.302 106.503 108.800 -1.659 0.000 2.712 330 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 330 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 330 G C 0.062 174.756 174.900 -0.343 0.000 1.321 330 G CA 0.760 45.361 45.100 -0.831 0.000 0.813 330 G HN 2.179 nan 8.290 nan 0.000 0.599 331 A N 0.880 123.618 122.820 -0.135 0.000 2.343 331 A HA 0.819 5.138 4.320 -0.000 0.000 0.305 331 A C 0.983 178.580 177.584 0.022 0.000 1.308 331 A CA 0.957 52.963 52.037 -0.052 0.000 0.949 331 A CB 0.392 19.385 19.000 -0.012 0.000 1.148 331 A HN 2.284 nan 8.150 nan 0.000 0.545 332 G N 1.034 109.839 108.800 0.008 0.000 2.471 332 G HA2 0.760 4.720 3.960 -0.000 0.000 0.332 332 G HA3 0.760 4.720 3.960 -0.000 0.000 0.332 332 G C -0.646 174.327 174.900 0.122 0.000 1.176 332 G CA -0.694 44.408 45.100 0.004 0.000 0.949 332 G HN 1.097 nan 8.290 nan 0.000 0.488 333 F N -1.621 118.339 119.950 0.016 0.000 2.626 333 F HA 0.866 5.393 4.527 -0.000 0.000 0.311 333 F C -0.498 175.317 175.800 0.024 0.000 1.088 333 F CA -1.166 56.842 58.000 0.014 0.000 0.949 333 F CB 2.045 41.053 39.000 0.014 0.000 1.322 333 F HN 0.664 nan 8.300 nan 0.000 0.461 334 T N 0.327 114.995 114.554 0.190 0.000 2.816 334 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 334 T C -1.197 173.594 174.700 0.151 0.000 1.230 334 T CA -0.171 61.984 62.100 0.091 0.000 1.007 334 T CB 1.586 70.466 68.868 0.021 0.000 1.289 334 T HN 1.233 nan 8.240 nan 0.000 0.508 335 S N 1.131 116.893 115.700 0.104 0.000 2.715 335 S HA 0.552 5.022 4.470 -0.000 0.000 0.307 335 S C 0.828 175.458 174.600 0.050 0.000 1.119 335 S CA -0.710 57.543 58.200 0.087 0.000 0.937 335 S CB 1.519 64.775 63.200 0.094 0.000 1.150 335 S HN 0.687 nan 8.310 nan 0.000 0.521 336 E N 1.293 121.516 120.200 0.040 0.000 2.160 336 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 336 E C 1.143 177.754 176.600 0.019 0.000 0.991 336 E CA 1.589 58.004 56.400 0.025 0.000 0.810 336 E CB -0.314 29.398 29.700 0.021 0.000 0.742 336 E HN 0.862 nan 8.360 nan 0.000 0.466 337 D N -1.198 119.215 120.400 0.023 0.000 2.340 337 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 337 D C 1.211 177.519 176.300 0.013 0.000 1.039 337 D CA 0.832 54.842 54.000 0.016 0.000 0.866 337 D CB 0.308 41.119 40.800 0.018 0.000 0.913 337 D HN 0.205 nan 8.370 nan 0.000 0.523 338 G N 1.111 109.920 108.800 0.016 0.000 2.159 338 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 338 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 338 G C 0.220 175.123 174.900 0.005 0.000 0.986 338 G CA -0.428 44.676 45.100 0.006 0.000 0.651 338 G HN 0.324 nan 8.290 nan 0.000 0.523 339 R N 1.373 121.886 120.500 0.021 0.000 2.459 339 R HA 0.363 4.703 4.340 -0.000 0.000 0.301 339 R C 1.198 177.496 176.300 -0.004 0.000 1.286 339 R CA 0.589 56.702 56.100 0.021 0.000 1.046 339 R CB 0.087 30.417 30.300 0.050 0.000 1.071 339 R HN 0.338 nan 8.270 nan 0.000 0.512 340 G N 0.657 109.419 108.800 -0.063 0.000 2.539 340 G HA2 0.484 4.444 3.960 -0.000 0.000 0.258 340 G HA3 0.484 4.444 3.960 -0.000 0.000 0.258 340 G C -0.173 174.512 174.900 -0.357 0.000 1.202 340 G CA -0.239 44.750 45.100 -0.186 0.000 0.851 340 G HN 0.561 nan 8.290 nan 0.000 0.556 341 G N -1.098 107.183 108.800 -0.866 0.000 2.695 341 G HA2 0.559 4.519 3.960 -0.000 0.000 0.290 341 G HA3 0.559 4.519 3.960 -0.000 0.000 0.290 341 G C -1.563 172.845 174.900 -0.820 0.000 1.410 341 G CA -0.691 43.800 45.100 -1.014 0.000 0.844 341 G HN 0.824 nan 8.290 nan 0.000 0.478 342 I N -0.135 120.266 120.570 -0.281 0.000 2.646 342 I HA 0.699 4.868 4.170 -0.000 0.000 0.299 342 I C -0.371 175.835 176.117 0.150 0.000 1.036 342 I CA -0.692 60.574 61.300 -0.057 0.000 1.074 342 I CB 2.540 40.524 38.000 -0.026 0.000 1.258 342 I HN 0.524 nan 8.210 nan 0.000 0.430 343 T N 7.251 121.928 114.554 0.205 0.000 2.756 343 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 343 T C -0.764 173.997 174.700 0.102 0.000 0.985 343 T CA -0.501 61.713 62.100 0.190 0.000 0.955 343 T CB 0.445 69.425 68.868 0.186 0.000 0.930 343 T HN 0.396 nan 8.240 nan 0.000 0.451 344 L N 6.205 127.471 121.223 0.072 0.000 2.313 344 L HA 0.466 4.805 4.340 -0.000 0.000 0.282 344 L C 0.383 177.309 176.870 0.095 0.000 1.092 344 L CA 0.245 55.123 54.840 0.063 0.000 0.831 344 L CB 0.423 42.489 42.059 0.011 0.000 1.159 344 L HN 0.637 nan 8.230 nan 0.000 0.442 345 R N 3.832 124.411 120.500 0.131 0.000 2.215 345 R HA 0.565 4.905 4.340 -0.000 0.000 0.336 345 R C -1.127 175.341 176.300 0.280 0.000 0.996 345 R CA -0.550 55.659 56.100 0.181 0.000 0.847 345 R CB 1.247 31.615 30.300 0.113 0.000 1.127 345 R HN 0.349 nan 8.270 nan 0.000 0.465 346 V N 2.398 122.439 119.914 0.210 0.000 2.495 346 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 346 V C -0.226 175.765 176.094 -0.172 0.000 1.031 346 V CA -0.725 61.609 62.300 0.057 0.000 0.871 346 V CB 1.727 33.587 31.823 0.061 0.000 0.988 346 V HN 0.891 nan 8.190 nan 0.000 0.432 347 A N 4.398 126.931 122.820 -0.478 0.000 2.380 347 A HA 0.945 5.265 4.320 -0.000 0.000 0.315 347 A C -1.147 176.147 177.584 -0.483 0.000 1.101 347 A CA -0.619 51.004 52.037 -0.690 0.000 0.771 347 A CB 2.040 20.209 19.000 -1.386 0.000 1.287 347 A HN 0.656 nan 8.150 nan 0.000 0.436 348 V N 0.902 120.592 119.914 -0.374 0.000 2.531 348 V HA 0.710 4.830 4.120 -0.000 0.000 0.301 348 V C 0.177 176.115 176.094 -0.260 0.000 1.034 348 V CA -0.292 61.828 62.300 -0.300 0.000 0.865 348 V CB 1.460 33.153 31.823 -0.216 0.000 0.995 348 V HN 1.313 nan 8.190 nan 0.000 0.424 349 A N 4.715 127.379 122.820 -0.259 0.000 2.318 349 A HA 0.817 5.137 4.320 -0.000 0.000 0.324 349 A C -0.429 177.058 177.584 -0.162 0.000 1.170 349 A CA -0.676 51.236 52.037 -0.208 0.000 0.810 349 A CB 0.751 19.610 19.000 -0.236 0.000 1.198 349 A HN 0.803 nan 8.150 nan 0.000 0.484 350 N N 1.656 120.287 118.700 -0.114 0.000 2.410 350 N HA 0.509 5.249 4.740 -0.000 0.000 0.287 350 N C 0.066 175.542 175.510 -0.057 0.000 1.044 350 N CA -0.238 52.765 53.050 -0.079 0.000 0.881 350 N CB 2.419 40.867 38.487 -0.065 0.000 1.405 350 N HN 0.758 nan 8.380 nan 0.000 0.490 351 G N 0.599 109.375 108.800 -0.039 0.000 3.341 351 G HA2 0.329 4.289 3.960 -0.000 0.000 0.177 351 G HA3 0.329 4.289 3.960 -0.000 0.000 0.177 351 G C 1.027 175.914 174.900 -0.021 0.000 1.236 351 G CA -0.334 44.748 45.100 -0.030 0.000 0.888 351 G HN 0.361 nan 8.290 nan 0.000 0.644 352 L N 0.704 121.935 121.223 0.014 0.000 2.109 352 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 352 L C 3.091 179.986 176.870 0.040 0.000 1.086 352 L CA 1.216 56.082 54.840 0.042 0.000 0.760 352 L CB -0.623 41.485 42.059 0.082 0.000 0.910 352 L HN 0.574 nan 8.230 nan 0.000 0.437 353 G N 0.150 108.969 108.800 0.031 0.000 2.421 353 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 353 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 353 G C 1.370 176.279 174.900 0.015 0.000 1.171 353 G CA 0.602 45.721 45.100 0.032 0.000 0.775 353 G HN 0.305 nan 8.290 nan 0.000 0.543 354 N N 1.357 120.053 118.700 -0.006 0.000 2.166 354 N HA -0.091 4.648 4.740 -0.000 0.000 0.186 354 N C 2.429 177.911 175.510 -0.047 0.000 1.019 354 N CA 1.278 54.313 53.050 -0.025 0.000 0.856 354 N CB -0.455 38.009 38.487 -0.039 0.000 0.993 354 N HN 0.328 nan 8.380 nan 0.000 0.426 355 A N 1.446 124.227 122.820 -0.066 0.000 1.930 355 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 355 A C 2.132 179.655 177.584 -0.101 0.000 1.175 355 A CA 1.165 53.128 52.037 -0.124 0.000 0.627 355 A CB -0.272 18.620 19.000 -0.180 0.000 0.815 355 A HN 0.244 nan 8.150 nan 0.000 0.443 356 K N 0.064 120.453 120.400 -0.019 0.000 2.097 356 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 356 K C 1.937 178.563 176.600 0.045 0.000 1.049 356 K CA 1.577 57.894 56.287 0.050 0.000 0.933 356 K CB -0.153 32.440 32.500 0.155 0.000 0.717 356 K HN 0.431 nan 8.250 nan 0.000 0.442 357 K N 0.633 121.048 120.400 0.025 0.000 2.148 357 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 357 K C 2.114 178.724 176.600 0.016 0.000 1.050 357 K CA 0.756 57.058 56.287 0.026 0.000 0.942 357 K CB -0.139 32.371 32.500 0.017 0.000 0.724 357 K HN 0.031 nan 8.250 nan 0.000 0.446 358 L N 1.684 122.901 121.223 -0.011 0.000 2.027 358 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 358 L C 1.951 178.831 176.870 0.015 0.000 1.074 358 L CA 1.487 56.325 54.840 -0.003 0.000 0.745 358 L CB -0.276 41.749 42.059 -0.057 0.000 0.898 358 L HN 0.088 nan 8.230 nan 0.000 0.433 359 I N -0.742 119.812 120.570 -0.027 0.000 2.163 359 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 359 I C 2.260 178.404 176.117 0.045 0.000 1.085 359 I CA 1.824 63.111 61.300 -0.022 0.000 1.347 359 I CB -0.797 37.087 38.000 -0.194 0.000 1.044 359 I HN 0.316 nan 8.210 nan 0.000 0.408 360 T N 0.656 115.249 114.554 0.065 0.000 2.684 360 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 360 T C 1.925 176.659 174.700 0.058 0.000 1.036 360 T CA 1.394 63.541 62.100 0.078 0.000 1.148 360 T CB -0.190 68.723 68.868 0.076 0.000 0.863 360 T HN 0.309 nan 8.240 nan 0.000 0.436 361 K N 0.427 120.857 120.400 0.049 0.000 2.057 361 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 361 K C 2.445 179.072 176.600 0.044 0.000 1.049 361 K CA 1.220 57.533 56.287 0.043 0.000 0.931 361 K CB -0.263 32.264 32.500 0.046 0.000 0.714 361 K HN 0.366 nan 8.250 nan 0.000 0.440 362 M N 0.663 120.299 119.600 0.061 0.000 2.086 362 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 362 M C 2.208 178.536 176.300 0.047 0.000 1.067 362 M CA 1.737 57.074 55.300 0.062 0.000 1.116 362 M CB -0.279 32.378 32.600 0.095 0.000 1.348 362 M HN 0.147 nan 8.290 nan 0.000 0.407 363 Q N -0.240 119.593 119.800 0.054 0.000 2.170 363 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 363 Q C 2.032 178.059 176.000 0.046 0.000 0.976 363 Q CA 1.536 57.373 55.803 0.055 0.000 0.858 363 Q CB -0.216 28.566 28.738 0.073 0.000 0.907 363 Q HN 0.584 nan 8.270 nan 0.000 0.433 364 A N -0.306 122.538 122.820 0.040 0.000 2.119 364 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 364 A C 1.634 179.228 177.584 0.017 0.000 1.152 364 A CA 0.991 53.045 52.037 0.029 0.000 0.708 364 A CB -0.328 18.687 19.000 0.026 0.000 0.805 364 A HN 0.483 nan 8.150 nan 0.000 0.460 365 G N -0.869 107.939 108.800 0.012 0.000 2.159 365 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 365 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 365 G C 0.555 175.439 174.900 -0.026 0.000 0.977 365 G CA 0.659 45.755 45.100 -0.007 0.000 0.652 365 G HN 0.594 nan 8.290 nan 0.000 0.531 366 E N -0.129 120.061 120.200 -0.017 0.000 2.230 366 E HA 0.369 4.718 4.350 -0.000 0.000 0.192 366 E C 1.360 177.930 176.600 -0.051 0.000 0.987 366 E CA 0.769 57.153 56.400 -0.026 0.000 0.841 366 E CB 0.247 29.944 29.700 -0.006 0.000 0.783 366 E HN 0.790 nan 8.360 nan 0.000 0.481 367 A N 1.765 124.556 122.820 -0.047 0.000 2.318 367 A HA 0.396 4.716 4.320 -0.000 0.000 0.317 367 A C -0.798 176.662 177.584 -0.207 0.000 1.159 367 A CA -0.689 51.285 52.037 -0.106 0.000 0.799 367 A CB 0.657 19.705 19.000 0.081 0.000 1.194 367 A HN -0.064 nan 8.150 nan 0.000 0.479 368 K N 2.661 122.771 120.400 -0.482 0.000 2.449 368 K HA 0.550 4.870 4.320 -0.000 0.000 0.257 368 K C -1.818 174.414 176.600 -0.613 0.000 0.989 368 K CA -0.074 55.982 56.287 -0.385 0.000 0.916 368 K CB 1.282 33.623 32.500 -0.265 0.000 1.136 368 K HN 0.694 nan 8.250 nan 0.000 0.439 369 Y N 0.239 120.529 120.300 -0.016 0.000 2.545 369 Y HA 0.203 4.753 4.550 -0.000 0.000 0.348 369 Y C 0.592 176.500 175.900 0.014 0.000 1.002 369 Y CA -0.863 57.222 58.100 -0.026 0.000 1.039 369 Y CB 2.114 40.516 38.460 -0.097 0.000 1.271 369 Y HN 0.502 nan 8.280 nan 0.000 0.467 370 D N 0.679 121.214 120.400 0.226 0.000 2.423 370 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 370 D C -0.879 175.499 176.300 0.129 0.000 1.060 370 D CA 0.940 55.051 54.000 0.184 0.000 0.872 370 D CB 1.067 41.994 40.800 0.211 0.000 1.012 370 D HN 0.191 nan 8.370 nan 0.000 0.503 371 F N 1.475 121.361 119.950 -0.107 0.000 2.607 371 F HA 0.357 4.884 4.527 -0.000 0.000 0.322 371 F C -1.675 173.967 175.800 -0.263 0.000 1.176 371 F CA -1.099 56.790 58.000 -0.185 0.000 0.977 371 F CB 1.493 40.425 39.000 -0.113 0.000 1.242 371 F HN -0.416 nan 8.300 nan 0.000 0.465 372 V N 5.051 124.534 119.914 -0.718 0.000 2.623 372 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 372 V C -0.868 174.822 176.094 -0.673 0.000 1.054 372 V CA -0.833 61.041 62.300 -0.711 0.000 0.882 372 V CB 1.864 33.229 31.823 -0.763 0.000 1.002 372 V HN 0.712 nan 8.190 nan 0.000 0.424 373 E N 4.830 124.675 120.200 -0.591 0.000 2.133 373 E HA 0.657 5.006 4.350 -0.000 0.000 0.274 373 E C -1.330 175.026 176.600 -0.406 0.000 0.930 373 E CA -0.476 55.647 56.400 -0.461 0.000 0.770 373 E CB 1.366 30.827 29.700 -0.398 0.000 1.104 373 E HN 0.668 nan 8.360 nan 0.000 0.403 374 I N 5.219 125.503 120.570 -0.476 0.000 2.389 374 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 374 I C -0.484 175.480 176.117 -0.256 0.000 0.999 374 I CA -0.732 60.271 61.300 -0.494 0.000 1.129 374 I CB 1.344 38.755 38.000 -0.981 0.000 1.288 374 I HN 0.456 nan 8.210 nan 0.000 0.444 375 M N 4.312 123.822 119.600 -0.149 0.000 2.311 375 M HA 0.402 4.882 4.480 -0.000 0.000 0.325 375 M C 0.817 177.106 176.300 -0.019 0.000 1.061 375 M CA -0.443 54.827 55.300 -0.050 0.000 0.957 375 M CB 1.702 34.269 32.600 -0.055 0.000 1.646 375 M HN 0.723 nan 8.290 nan 0.000 0.434 376 A N 1.998 124.838 122.820 0.034 0.000 1.969 376 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 376 A C 0.701 178.295 177.584 0.017 0.000 1.169 376 A CA 0.886 52.948 52.037 0.042 0.000 0.635 376 A CB -0.276 18.765 19.000 0.068 0.000 0.810 376 A HN 0.791 nan 8.150 nan 0.000 0.445 377 C N 0.201 119.506 119.300 0.009 0.000 2.435 377 C HA 0.375 4.835 4.460 -0.000 0.000 0.375 377 C C -0.817 174.166 174.990 -0.012 0.000 1.281 377 C CA -0.821 58.198 59.018 0.001 0.000 1.963 377 C CB 0.719 28.461 27.740 0.003 0.000 2.490 377 C HN 0.393 nan 8.230 nan 0.000 0.557 378 P HA -0.166 nan 4.420 nan 0.000 0.216 378 P C 1.053 178.339 177.300 -0.022 0.000 1.154 378 P CA 1.940 65.030 63.100 -0.018 0.000 0.865 378 P CB 0.157 31.850 31.700 -0.012 0.000 0.789 379 A N -1.981 120.829 122.820 -0.017 0.000 2.345 379 A HA 0.546 4.866 4.320 -0.000 0.000 0.225 379 A C 1.099 178.671 177.584 -0.019 0.000 1.243 379 A CA 0.514 52.540 52.037 -0.018 0.000 0.875 379 A CB -0.822 18.170 19.000 -0.013 0.000 0.929 379 A HN 0.329 nan 8.150 nan 0.000 0.502 380 G N -1.495 107.293 108.800 -0.020 0.000 2.693 380 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 380 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 380 G C 0.820 175.715 174.900 -0.009 0.000 1.354 380 G CA -0.335 44.754 45.100 -0.018 0.000 0.873 380 G HN 0.633 nan 8.290 nan 0.000 0.562 381 C N 0.079 119.375 119.300 -0.006 0.000 2.422 381 C HA 0.046 4.506 4.460 -0.000 0.000 0.279 381 C C 3.167 178.155 174.990 -0.004 0.000 1.305 381 C CA 1.959 60.977 59.018 -0.000 0.000 1.757 381 C CB -1.706 26.036 27.740 0.003 0.000 1.962 381 C HN 1.309 nan 8.230 nan 0.000 0.499 382 V N 0.007 119.915 119.914 -0.010 0.000 2.720 382 V HA 0.045 4.164 4.120 -0.000 0.000 0.256 382 V C 1.766 177.854 176.094 -0.009 0.000 1.082 382 V CA 2.308 64.600 62.300 -0.014 0.000 1.101 382 V CB -1.245 30.565 31.823 -0.021 0.000 0.693 382 V HN 0.472 nan 8.190 nan 0.000 0.479 383 G N 0.140 108.936 108.800 -0.006 0.000 3.605 383 G HA2 0.485 4.444 3.960 -0.000 0.000 0.277 383 G HA3 0.485 4.444 3.960 -0.000 0.000 0.277 383 G C 0.604 175.504 174.900 0.001 0.000 1.093 383 G CA 0.224 45.322 45.100 -0.004 0.000 0.821 383 G HN 0.833 nan 8.290 nan 0.000 0.532 384 G N -0.522 108.280 108.800 0.003 0.000 2.664 384 G HA2 0.376 4.336 3.960 -0.000 0.000 0.242 384 G HA3 0.376 4.336 3.960 -0.000 0.000 0.242 384 G C 1.235 176.140 174.900 0.009 0.000 1.225 384 G CA 0.131 45.235 45.100 0.007 0.000 0.849 384 G HN 0.261 nan 8.290 nan 0.000 0.581 385 G N -0.433 108.374 108.800 0.011 0.000 2.509 385 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 385 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 385 G C 1.359 176.265 174.900 0.011 0.000 1.124 385 G CA 1.065 46.171 45.100 0.011 0.000 0.776 385 G HN 0.951 nan 8.290 nan 0.000 0.547 386 G N -0.840 107.967 108.800 0.011 0.000 3.042 386 G HA2 0.207 4.167 3.960 -0.000 0.000 0.212 386 G HA3 0.207 4.167 3.960 -0.000 0.000 0.212 386 G C 0.715 175.622 174.900 0.011 0.000 1.166 386 G CA -0.254 44.853 45.100 0.011 0.000 0.767 386 G HN 0.270 nan 8.290 nan 0.000 0.546 387 Q N 0.550 120.357 119.800 0.010 0.000 2.312 387 Q HA 0.261 4.601 4.340 -0.000 0.000 0.236 387 Q C -2.386 173.621 176.000 0.011 0.000 0.965 387 Q CA -1.916 53.893 55.803 0.011 0.000 0.894 387 Q CB 0.985 29.727 28.738 0.007 0.000 1.225 387 Q HN 0.028 nan 8.270 nan 0.000 0.478 388 P HA 0.024 nan 4.420 nan 0.000 0.267 388 P C -0.520 176.786 177.300 0.010 0.000 1.200 388 P CA 0.172 63.280 63.100 0.013 0.000 0.772 388 P CB 0.556 32.266 31.700 0.016 0.000 0.855 389 R N 1.429 121.935 120.500 0.009 0.000 2.297 389 R HA 0.519 4.859 4.340 -0.000 0.000 0.308 389 R C 0.206 176.510 176.300 0.006 0.000 1.029 389 R CA -0.188 55.916 56.100 0.007 0.000 0.929 389 R CB 0.866 31.170 30.300 0.007 0.000 1.046 389 R HN 0.406 nan 8.270 nan 0.000 0.461 390 S N -0.052 115.651 115.700 0.005 0.000 2.568 390 S HA 0.271 4.740 4.470 -0.000 0.000 0.293 390 S C 0.933 175.535 174.600 0.003 0.000 1.089 390 S CA -0.517 57.685 58.200 0.004 0.000 0.945 390 S CB 1.370 64.572 63.200 0.003 0.000 1.077 390 S HN 0.641 nan 8.310 nan 0.000 0.485 391 T N -0.364 114.192 114.554 0.003 0.000 3.088 391 T HA 0.112 4.462 4.350 -0.000 0.000 0.259 391 T C 0.330 175.031 174.700 0.001 0.000 1.122 391 T CA 0.208 62.309 62.100 0.002 0.000 1.095 391 T CB -0.351 68.518 68.868 0.002 0.000 0.930 391 T HN 0.511 nan 8.240 nan 0.000 0.508 392 D N 1.715 122.115 120.400 0.001 0.000 2.338 392 D HA 0.177 4.817 4.640 -0.000 0.000 0.255 392 D C 0.928 177.227 176.300 -0.001 0.000 1.237 392 D CA -0.176 53.824 54.000 -0.000 0.000 0.883 392 D CB 1.070 41.869 40.800 -0.000 0.000 1.087 392 D HN 0.231 nan 8.370 nan 0.000 0.485 393 K N 2.483 122.882 120.400 -0.001 0.000 2.280 393 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 393 K C 1.108 177.706 176.600 -0.003 0.000 1.047 393 K CA 0.982 57.267 56.287 -0.002 0.000 0.942 393 K CB 0.203 32.702 32.500 -0.002 0.000 0.739 393 K HN 0.364 nan 8.250 nan 0.000 0.457 394 A N 0.683 123.500 122.820 -0.004 0.000 2.507 394 A HA 0.122 4.442 4.320 -0.000 0.000 0.270 394 A C 1.428 179.008 177.584 -0.005 0.000 1.318 394 A CA -0.251 51.783 52.037 -0.005 0.000 0.924 394 A CB -0.215 18.782 19.000 -0.005 0.000 1.061 394 A HN 0.147 nan 8.150 nan 0.000 0.516 395 I N 0.799 121.366 120.570 -0.005 0.000 2.286 395 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 395 I C 2.656 178.769 176.117 -0.008 0.000 1.115 395 I CA 2.579 63.876 61.300 -0.005 0.000 1.392 395 I CB -0.134 37.865 38.000 -0.003 0.000 1.065 395 I HN 0.493 nan 8.210 nan 0.000 0.418 396 T N -2.552 111.997 114.554 -0.008 0.000 2.867 396 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 396 T C 1.809 176.501 174.700 -0.013 0.000 1.057 396 T CA 1.167 63.261 62.100 -0.011 0.000 1.136 396 T CB -0.395 68.466 68.868 -0.011 0.000 0.874 396 T HN 0.302 nan 8.240 nan 0.000 0.466 397 Q N 1.236 121.029 119.800 -0.011 0.000 2.119 397 Q HA 0.109 4.448 4.340 -0.000 0.000 0.201 397 Q C 2.411 178.404 176.000 -0.011 0.000 0.972 397 Q CA 1.388 57.185 55.803 -0.010 0.000 0.847 397 Q CB -0.229 28.504 28.738 -0.008 0.000 0.903 397 Q HN 0.582 nan 8.270 nan 0.000 0.433 398 K N -0.076 120.317 120.400 -0.011 0.000 2.057 398 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 398 K C 2.116 178.705 176.600 -0.019 0.000 1.050 398 K CA 0.971 57.251 56.287 -0.012 0.000 0.935 398 K CB -0.062 32.433 32.500 -0.009 0.000 0.715 398 K HN 0.097 nan 8.250 nan 0.000 0.439 399 R N 0.731 121.218 120.500 -0.022 0.000 2.081 399 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 399 R C 2.447 178.718 176.300 -0.049 0.000 1.131 399 R CA 1.429 57.509 56.100 -0.034 0.000 0.960 399 R CB -0.184 30.099 30.300 -0.028 0.000 0.856 399 R HN 0.138 nan 8.270 nan 0.000 0.436 400 Q N 0.615 120.394 119.800 -0.034 0.000 2.050 400 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 400 Q C 1.975 177.960 176.000 -0.026 0.000 0.980 400 Q CA 2.006 57.790 55.803 -0.031 0.000 0.840 400 Q CB -0.218 28.512 28.738 -0.013 0.000 0.898 400 Q HN 0.355 nan 8.270 nan 0.000 0.424 401 A N -0.146 122.663 122.820 -0.017 0.000 1.972 401 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 401 A C 2.066 179.640 177.584 -0.016 0.000 1.169 401 A CA 1.659 53.692 52.037 -0.007 0.000 0.635 401 A CB -0.774 18.224 19.000 -0.004 0.000 0.810 401 A HN 0.461 nan 8.150 nan 0.000 0.446 402 A N -0.997 121.799 122.820 -0.041 0.000 2.275 402 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 402 A C 1.819 179.326 177.584 -0.128 0.000 1.201 402 A CA 0.163 52.167 52.037 -0.055 0.000 0.843 402 A CB -0.408 18.567 19.000 -0.042 0.000 0.873 402 A HN 0.439 nan 8.150 nan 0.000 0.492 403 L N -1.353 119.750 121.223 -0.200 0.000 2.043 403 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 403 L C 0.114 176.496 176.870 -0.813 0.000 1.075 403 L CA 1.226 55.760 54.840 -0.509 0.000 0.752 403 L CB -0.203 41.535 42.059 -0.535 0.000 0.891 403 L HN 0.515 nan 8.230 nan 0.000 0.432 404 Y N -2.008 118.270 120.300 -0.036 0.000 2.524 404 Y HA 0.304 4.854 4.550 -0.000 0.000 0.347 404 Y C -0.005 175.872 175.900 -0.038 0.000 1.005 404 Y CA -1.699 56.368 58.100 -0.054 0.000 1.025 404 Y CB 0.735 39.140 38.460 -0.091 0.000 1.275 404 Y HN -0.116 nan 8.280 nan 0.000 0.460 405 N N 1.285 120.056 118.700 0.117 0.000 2.399 405 N HA 0.119 4.859 4.740 -0.000 0.000 0.250 405 N C 0.821 176.373 175.510 0.069 0.000 1.272 405 N CA -0.370 52.727 53.050 0.078 0.000 0.928 405 N CB 0.540 39.077 38.487 0.084 0.000 1.158 405 N HN 0.524 nan 8.380 nan 0.000 0.463 406 L N 0.509 121.768 121.223 0.061 0.000 2.127 406 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 406 L C 1.218 178.128 176.870 0.065 0.000 1.089 406 L CA 1.587 56.458 54.840 0.052 0.000 0.757 406 L CB -1.089 40.998 42.059 0.046 0.000 0.899 406 L HN 0.517 nan 8.230 nan 0.000 0.434 407 D N 0.410 120.873 120.400 0.105 0.000 2.084 407 D HA -0.176 4.463 4.640 -0.000 0.000 0.194 407 D C 2.106 178.507 176.300 0.169 0.000 0.990 407 D CA 1.267 55.387 54.000 0.199 0.000 0.826 407 D CB -0.005 40.973 40.800 0.296 0.000 0.971 407 D HN 0.460 nan 8.370 nan 0.000 0.453 408 E N 0.595 120.754 120.200 -0.069 0.000 2.152 408 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 408 E C 2.001 178.427 176.600 -0.289 0.000 0.983 408 E CA 0.441 56.533 56.400 -0.513 0.000 0.818 408 E CB 0.081 29.457 29.700 -0.540 0.000 0.758 408 E HN 0.202 nan 8.360 nan 0.000 0.467 409 K N 0.705 121.036 120.400 -0.115 0.000 2.147 409 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 409 K C 2.315 178.875 176.600 -0.067 0.000 1.049 409 K CA 1.507 57.745 56.287 -0.081 0.000 0.936 409 K CB -0.050 32.448 32.500 -0.003 0.000 0.722 409 K HN 0.101 nan 8.250 nan 0.000 0.446 410 S N -0.487 115.199 115.700 -0.023 0.000 2.527 410 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 410 S C 0.679 175.284 174.600 0.009 0.000 0.985 410 S CA 0.045 58.248 58.200 0.005 0.000 0.921 410 S CB 0.252 63.476 63.200 0.041 0.000 0.772 410 S HN -0.061 nan 8.310 nan 0.000 0.529 411 T N 3.437 117.986 114.554 -0.008 0.000 2.756 411 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 411 T C -0.812 173.845 174.700 -0.071 0.000 0.985 411 T CA -0.519 61.590 62.100 0.015 0.000 0.955 411 T CB 1.265 70.227 68.868 0.155 0.000 0.930 411 T HN 0.255 nan 8.240 nan 0.000 0.451 412 L N 4.728 125.920 121.223 -0.051 0.000 2.319 412 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 412 L C 0.344 177.166 176.870 -0.080 0.000 1.099 412 L CA 0.118 54.910 54.840 -0.079 0.000 0.828 412 L CB 0.166 42.193 42.059 -0.054 0.000 1.150 412 L HN 0.466 nan 8.230 nan 0.000 0.442 413 R N 4.853 125.281 120.500 -0.121 0.000 2.428 413 R HA 0.522 4.862 4.340 -0.000 0.000 0.294 413 R C -0.717 175.503 176.300 -0.134 0.000 1.000 413 R CA -0.732 55.294 56.100 -0.123 0.000 0.960 413 R CB 1.210 31.416 30.300 -0.157 0.000 1.076 413 R HN 0.638 nan 8.270 nan 0.000 0.475 414 R N 0.844 121.241 120.500 -0.172 0.000 2.393 414 R HA 0.215 4.554 4.340 -0.000 0.000 0.315 414 R C 0.730 176.854 176.300 -0.294 0.000 0.952 414 R CA -0.391 55.565 56.100 -0.241 0.000 0.842 414 R CB 1.868 31.951 30.300 -0.363 0.000 1.163 414 R HN 0.634 nan 8.270 nan 0.000 0.450 415 S N 1.635 117.221 115.700 -0.191 0.000 2.383 415 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 415 S C 1.704 176.215 174.600 -0.147 0.000 1.030 415 S CA 1.538 59.646 58.200 -0.153 0.000 1.002 415 S CB -0.349 62.791 63.200 -0.099 0.000 0.829 415 S HN 0.755 nan 8.310 nan 0.000 0.467 416 H N 0.663 119.686 119.070 -0.078 0.000 2.545 416 H HA 0.142 4.698 4.556 -0.000 0.000 0.282 416 H C 1.102 176.398 175.328 -0.053 0.000 1.020 416 H CA 1.076 57.075 56.048 -0.082 0.000 1.243 416 H CB -0.230 29.482 29.762 -0.084 0.000 1.377 416 H HN 0.473 nan 8.280 nan 0.000 0.581 417 E N 0.728 120.710 120.200 -0.363 0.000 2.474 417 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 417 E C 0.190 176.736 176.600 -0.091 0.000 1.041 417 E CA -0.336 55.948 56.400 -0.192 0.000 0.874 417 E CB 0.224 29.767 29.700 -0.261 0.000 0.914 417 E HN 0.243 nan 8.360 nan 0.000 0.498 418 N N 1.818 120.462 118.700 -0.093 0.000 2.405 418 N HA 0.012 4.752 4.740 -0.000 0.000 0.260 418 N C -1.999 173.506 175.510 -0.010 0.000 1.152 418 N CA -1.933 51.084 53.050 -0.056 0.000 0.948 418 N CB 1.132 39.559 38.487 -0.100 0.000 1.111 418 N HN -0.189 nan 8.380 nan 0.000 0.485 419 P HA -0.085 nan 4.420 nan 0.000 0.218 419 P C 0.958 178.294 177.300 0.060 0.000 1.148 419 P CA 1.144 64.269 63.100 0.041 0.000 0.822 419 P CB 0.318 32.045 31.700 0.045 0.000 0.784 420 S N -0.865 114.882 115.700 0.079 0.000 2.383 420 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 420 S C 1.834 176.491 174.600 0.096 0.000 1.026 420 S CA 0.896 59.177 58.200 0.134 0.000 0.981 420 S CB -0.793 62.581 63.200 0.291 0.000 0.818 420 S HN 0.050 nan 8.310 nan 0.000 0.472 421 I N 1.818 122.393 120.570 0.008 0.000 2.202 421 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 421 I C 2.421 178.632 176.117 0.157 0.000 1.091 421 I CA 1.232 62.538 61.300 0.009 0.000 1.368 421 I CB -1.147 36.814 38.000 -0.065 0.000 1.058 421 I HN 0.257 nan 8.210 nan 0.000 0.410 422 R N 0.603 121.166 120.500 0.105 0.000 2.096 422 R HA -0.251 4.088 4.340 -0.000 0.000 0.240 422 R C 2.217 178.593 176.300 0.128 0.000 1.139 422 R CA 1.879 58.050 56.100 0.118 0.000 0.952 422 R CB -0.397 29.947 30.300 0.073 0.000 0.854 422 R HN 0.284 nan 8.270 nan 0.000 0.436 423 E N 0.948 121.201 120.200 0.088 0.000 2.058 423 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 423 E C 1.784 178.409 176.600 0.042 0.000 0.997 423 E CA 1.010 57.454 56.400 0.072 0.000 0.801 423 E CB -0.233 29.505 29.700 0.063 0.000 0.746 423 E HN 0.126 nan 8.360 nan 0.000 0.450 424 L N -0.348 120.856 121.223 -0.032 0.000 2.012 424 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 424 L C 1.957 178.776 176.870 -0.086 0.000 1.073 424 L CA 1.861 56.589 54.840 -0.187 0.000 0.748 424 L CB -0.769 41.124 42.059 -0.277 0.000 0.891 424 L HN 0.277 nan 8.230 nan 0.000 0.431 425 Y N -0.232 120.077 120.300 0.015 0.000 2.163 425 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 425 Y C 2.487 178.419 175.900 0.053 0.000 1.136 425 Y CA 1.615 59.739 58.100 0.039 0.000 1.147 425 Y CB -0.471 38.003 38.460 0.023 0.000 0.987 425 Y HN 0.241 nan 8.280 nan 0.000 0.509 426 D N -0.994 119.525 120.400 0.198 0.000 2.123 426 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 426 D C 2.061 178.435 176.300 0.124 0.000 0.992 426 D CA 2.123 56.205 54.000 0.137 0.000 0.833 426 D CB -0.502 40.363 40.800 0.108 0.000 0.954 426 D HN 0.446 nan 8.370 nan 0.000 0.455 427 T N -3.892 110.748 114.554 0.142 0.000 3.023 427 T HA 0.078 4.428 4.350 -0.000 0.000 0.253 427 T C 1.302 176.163 174.700 0.267 0.000 1.038 427 T CA -0.082 62.124 62.100 0.177 0.000 0.962 427 T CB 0.240 69.224 68.868 0.193 0.000 1.018 427 T HN 0.117 nan 8.240 nan 0.000 0.521 428 Y N 0.001 120.337 120.300 0.061 0.000 3.147 428 Y HA 0.471 5.021 4.550 -0.000 0.000 0.219 428 Y C 1.440 177.350 175.900 0.018 0.000 1.021 428 Y CA -0.330 57.813 58.100 0.072 0.000 1.440 428 Y CB 0.203 38.741 38.460 0.130 0.000 1.472 428 Y HN 0.023 nan 8.280 nan 0.000 0.408 429 L N -0.069 121.144 121.223 -0.016 0.000 2.179 429 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 429 L C 1.647 178.515 176.870 -0.004 0.000 1.096 429 L CA 1.212 55.979 54.840 -0.121 0.000 0.779 429 L CB -0.681 41.162 42.059 -0.361 0.000 0.922 429 L HN 0.614 nan 8.230 nan 0.000 0.443 430 G N 0.023 108.875 108.800 0.087 0.000 2.742 430 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 430 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 430 G C -0.217 174.822 174.900 0.232 0.000 1.322 430 G CA -0.319 44.856 45.100 0.125 0.000 0.967 430 G HN 0.274 nan 8.290 nan 0.000 0.556 431 E N 1.924 122.237 120.200 0.188 0.000 2.207 431 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 431 E C -2.580 174.148 176.600 0.213 0.000 0.927 431 E CA -1.897 54.599 56.400 0.159 0.000 0.799 431 E CB 2.105 31.843 29.700 0.063 0.000 1.172 431 E HN 0.217 nan 8.360 nan 0.000 0.404 432 P HA -0.086 nan 4.420 nan 0.000 0.264 432 P C -0.174 177.190 177.300 0.106 0.000 1.183 432 P CA 0.305 63.499 63.100 0.156 0.000 0.763 432 P CB 0.355 32.032 31.700 -0.039 0.000 0.807 433 L N 0.024 121.326 121.223 0.130 0.000 5.060 433 L HA -0.184 4.156 4.340 -0.000 0.000 0.408 433 L C 1.260 178.097 176.870 -0.054 0.000 0.917 433 L CA 1.944 56.760 54.840 -0.040 0.000 1.627 433 L CB -2.656 39.340 42.059 -0.105 0.000 1.732 433 L HN 0.605 nan 8.230 nan 0.000 0.611 434 G N -1.951 106.870 108.800 0.036 0.000 2.583 434 G HA2 0.144 4.104 3.960 -0.000 0.000 0.275 434 G HA3 0.144 4.104 3.960 -0.000 0.000 0.275 434 G C 1.015 175.952 174.900 0.061 0.000 1.342 434 G CA 0.474 45.600 45.100 0.043 0.000 1.030 434 G HN 0.419 nan 8.290 nan 0.000 0.520 435 H N -0.303 118.763 119.070 -0.006 0.000 2.326 435 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 435 H C 2.429 177.783 175.328 0.044 0.000 1.081 435 H CA 2.045 58.095 56.048 0.003 0.000 1.334 435 H CB 0.138 29.888 29.762 -0.021 0.000 1.385 435 H HN 0.430 nan 8.280 nan 0.000 0.504 436 K N 0.789 121.259 120.400 0.117 0.000 2.057 436 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 436 K C 2.302 178.919 176.600 0.028 0.000 1.050 436 K CA 1.385 57.693 56.287 0.035 0.000 0.935 436 K CB -0.525 31.948 32.500 -0.045 0.000 0.715 436 K HN 0.269 nan 8.250 nan 0.000 0.439 437 A N -0.399 122.465 122.820 0.074 0.000 1.902 437 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 437 A C 2.111 179.825 177.584 0.218 0.000 1.181 437 A CA 2.038 54.160 52.037 0.143 0.000 0.623 437 A CB -0.970 18.168 19.000 0.231 0.000 0.818 437 A HN 0.614 nan 8.150 nan 0.000 0.443 438 H N -0.401 118.674 119.070 0.009 0.000 2.353 438 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 438 H C 2.057 177.400 175.328 0.024 0.000 1.090 438 H CA 1.921 57.936 56.048 -0.055 0.000 1.327 438 H CB -0.047 29.573 29.762 -0.236 0.000 1.383 438 H HN 0.649 nan 8.280 nan 0.000 0.508 439 E N -0.125 120.078 120.200 0.004 0.000 2.077 439 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 439 E C 1.881 178.499 176.600 0.029 0.000 0.989 439 E CA 1.370 57.760 56.400 -0.015 0.000 0.800 439 E CB -0.002 29.668 29.700 -0.050 0.000 0.746 439 E HN 0.548 nan 8.360 nan 0.000 0.452 440 L N -0.106 121.140 121.223 0.038 0.000 2.253 440 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 440 L C 2.090 178.955 176.870 -0.010 0.000 1.078 440 L CA 0.333 55.193 54.840 0.033 0.000 0.805 440 L CB 0.175 42.267 42.059 0.055 0.000 0.963 440 L HN 0.172 nan 8.230 nan 0.000 0.459 441 L N -2.264 118.968 121.223 0.014 0.000 2.731 441 L HA 0.219 4.559 4.340 -0.000 0.000 0.240 441 L C 0.559 177.307 176.870 -0.204 0.000 1.120 441 L CA -0.189 54.606 54.840 -0.075 0.000 0.913 441 L CB 0.099 42.136 42.059 -0.037 0.000 1.213 441 L HN 0.206 nan 8.230 nan 0.000 0.515 442 H N -0.925 118.066 119.070 -0.132 0.000 2.676 442 H HA 0.571 5.127 4.556 -0.000 0.000 0.352 442 H C -0.690 174.571 175.328 -0.112 0.000 1.193 442 H CA -0.159 55.783 56.048 -0.176 0.000 1.243 442 H CB 2.760 32.280 29.762 -0.404 0.000 1.751 442 H HN -0.204 nan 8.280 nan 0.000 0.567 443 T N -0.603 113.994 114.554 0.072 0.000 2.645 443 T HA 0.275 4.625 4.350 -0.000 0.000 0.300 443 T C -1.417 173.237 174.700 -0.078 0.000 1.210 443 T CA -0.729 61.463 62.100 0.153 0.000 1.034 443 T CB 1.493 70.572 68.868 0.351 0.000 1.537 443 T HN 0.851 nan 8.240 nan 0.000 0.492 444 H N -0.761 118.101 119.070 -0.346 0.000 2.943 444 H HA 0.624 5.180 4.556 -0.000 0.000 0.323 444 H C -1.978 172.840 175.328 -0.850 0.000 1.296 444 H CA -0.695 55.006 56.048 -0.578 0.000 1.155 444 H CB 0.652 30.161 29.762 -0.422 0.000 1.882 444 H HN 0.610 nan 8.280 nan 0.000 0.553 445 Y N -0.694 119.662 120.300 0.092 0.000 2.536 445 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 445 Y C -0.331 175.612 175.900 0.071 0.000 1.000 445 Y CA -1.097 57.031 58.100 0.048 0.000 1.051 445 Y CB 2.473 40.950 38.460 0.030 0.000 1.259 445 Y HN 0.378 nan 8.280 nan 0.000 0.468 446 V N 2.323 122.358 119.914 0.202 0.000 2.349 446 V HA 0.597 4.717 4.120 -0.000 0.000 0.284 446 V C -0.003 176.146 176.094 0.092 0.000 1.014 446 V CA -1.249 61.126 62.300 0.125 0.000 0.826 446 V CB 0.859 32.757 31.823 0.125 0.000 1.009 446 V HN 0.932 nan 8.190 nan 0.000 0.431 447 A N 3.763 126.625 122.820 0.069 0.000 2.546 447 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 447 A C 1.584 179.185 177.584 0.028 0.000 1.063 447 A CA 0.999 53.061 52.037 0.042 0.000 0.757 447 A CB -0.369 18.653 19.000 0.037 0.000 0.991 447 A HN 2.161 nan 8.150 nan 0.000 0.503 448 G N 1.300 110.108 108.800 0.012 0.000 2.241 448 G HA2 0.267 4.227 3.960 -0.000 0.000 0.244 448 G HA3 0.267 4.227 3.960 -0.000 0.000 0.244 448 G C 1.645 176.551 174.900 0.010 0.000 0.998 448 G CA 0.682 45.785 45.100 0.006 0.000 0.621 448 G HN 3.181 nan 8.290 nan 0.000 0.519 449 G N -2.034 106.780 108.800 0.024 0.000 2.685 449 G HA2 0.419 4.379 3.960 -0.000 0.000 0.387 449 G HA3 0.419 4.379 3.960 -0.000 0.000 0.387 449 G C 0.237 175.163 174.900 0.045 0.000 1.324 449 G CA 0.847 45.963 45.100 0.028 0.000 0.878 449 G HN 2.084 nan 8.290 nan 0.000 0.527 450 V N 0.000 119.936 119.914 0.037 0.000 2.409 450 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 450 V CA 0.000 62.324 62.300 0.039 0.000 1.235 450 V CB 0.000 31.848 31.823 0.042 0.000 1.184 450 V HN 0.000 nan 8.190 nan 0.000 0.556