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 3a2b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGKLGEKIS QFKIVEELKA KGLYAYFRPI QSKQDTEVKI DGRRVLMFGS DATA SEQUENCE NSYLGLTTDT RIIKAAQDAL EKYGTGCAGS RFLNGTLDIH VELEEKLSAY DATA SEQUENCE VGKEAAILFS TGFQSNLGPL SCLMGRNDYI LLDERDHASI IDGSRLSFSK DATA SEQUENCE VIKYGHNNME DLRAKLSRLP EDSAKLICTD GIFSMEGDIV NLPELTSIAN DATA SEQUENCE EFDAAVMVDD AHSLGVIGHK GAGTASHFGL NDDVDLIMGT FSKSLASLGG DATA SEQUENCE FVAGDADVID FLKHNARSVM FSASMTPASV ASTLKALEII QNEPEHIEKL DATA SEQUENCE WKNTDYAKAQ LLDHGFDLGA TESPILPIFI RSNEKTFWVT KMLQDDGVFV DATA SEQUENCE NPVVSPAVPA EESLIRFSLM ATHTYDQIDE AIEKMVKVFK QA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 K N 2.732 123.127 120.400 -0.007 0.000 2.374 3 K HA 0.236 4.555 4.320 -0.002 0.000 0.196 3 K C 1.629 178.226 176.600 -0.005 0.000 1.023 3 K CA 0.633 56.916 56.287 -0.007 0.000 1.103 3 K CB -0.428 32.067 32.500 -0.008 0.000 0.848 3 K HN 0.729 nan 8.250 nan 0.000 0.528 4 G N 2.050 110.847 108.800 -0.004 0.000 2.701 4 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.215 4 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.215 4 G C 1.287 176.186 174.900 -0.002 0.000 1.297 4 G CA 0.596 45.694 45.100 -0.003 0.000 0.807 4 G HN 0.170 nan 8.290 nan 0.000 0.608 5 K N 0.013 120.412 120.400 -0.002 0.000 2.209 5 K HA 0.017 4.336 4.320 -0.002 0.000 0.204 5 K C 2.392 178.991 176.600 -0.002 0.000 1.048 5 K CA 0.461 56.747 56.287 -0.001 0.000 0.940 5 K CB -0.536 31.963 32.500 -0.002 0.000 0.729 5 K HN 0.309 nan 8.250 nan 0.000 0.451 6 L N 0.730 121.950 121.223 -0.005 0.000 2.056 6 L HA -0.023 4.316 4.340 -0.002 0.000 0.207 6 L C 2.098 178.965 176.870 -0.004 0.000 1.078 6 L CA 1.955 56.790 54.840 -0.007 0.000 0.749 6 L CB -1.044 41.008 42.059 -0.011 0.000 0.901 6 L HN 0.186 nan 8.230 nan 0.000 0.433 7 G N -1.192 107.607 108.800 -0.002 0.000 2.432 7 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 7 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 7 G C 1.436 176.342 174.900 0.009 0.000 1.135 7 G CA 0.816 45.918 45.100 0.003 0.000 0.767 7 G HN 0.536 nan 8.290 nan 0.000 0.550 8 E N 0.083 120.287 120.200 0.008 0.000 2.106 8 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 8 E C 2.488 179.097 176.600 0.016 0.000 0.984 8 E CA 0.811 57.218 56.400 0.012 0.000 0.806 8 E CB -0.012 29.694 29.700 0.009 0.000 0.750 8 E HN 0.147 nan 8.360 nan 0.000 0.458 9 K N 0.725 121.131 120.400 0.010 0.000 2.211 9 K HA -0.087 4.232 4.320 -0.002 0.000 0.203 9 K C 1.982 178.593 176.600 0.018 0.000 1.050 9 K CA 0.842 57.135 56.287 0.010 0.000 0.945 9 K CB -0.115 32.383 32.500 -0.003 0.000 0.732 9 K HN 0.348 nan 8.250 nan 0.000 0.451 10 I N -2.572 118.011 120.570 0.022 0.000 3.941 10 I HA 0.083 4.252 4.170 -0.002 0.000 0.321 10 I C 1.508 177.678 176.117 0.089 0.000 1.284 10 I CA 0.310 61.636 61.300 0.044 0.000 1.226 10 I CB 0.086 38.096 38.000 0.016 0.000 1.045 10 I HN -0.042 nan 8.210 nan 0.000 0.420 11 S N 1.202 116.938 115.700 0.060 0.000 2.419 11 S HA -0.214 4.255 4.470 -0.002 0.000 0.233 11 S C 1.846 176.486 174.600 0.068 0.000 1.016 11 S CA 1.307 59.539 58.200 0.054 0.000 0.974 11 S CB -0.659 62.560 63.200 0.032 0.000 0.786 11 S HN 0.684 nan 8.310 nan 0.000 0.492 12 Q N -0.347 119.504 119.800 0.085 0.000 2.297 12 Q HA 0.203 4.542 4.340 -0.002 0.000 0.204 12 Q C -0.021 176.055 176.000 0.126 0.000 0.962 12 Q CA 0.364 56.220 55.803 0.087 0.000 0.879 12 Q CB -0.136 28.652 28.738 0.083 0.000 0.947 12 Q HN 0.644 nan 8.270 nan 0.000 0.462 13 F N 2.696 122.649 119.950 0.005 0.000 2.464 13 F HA 0.062 4.588 4.527 -0.002 0.000 0.353 13 F C 0.725 176.527 175.800 0.004 0.000 1.191 13 F CA -0.071 57.934 58.000 0.008 0.000 1.147 13 F CB 0.190 39.194 39.000 0.006 0.000 1.294 13 F HN -0.112 nan 8.300 nan 0.000 0.583 14 K N 4.292 124.498 120.400 -0.324 0.000 2.438 14 K HA 0.116 4.435 4.320 -0.002 0.000 0.206 14 K C 1.387 177.777 176.600 -0.350 0.000 1.081 14 K CA -0.097 56.029 56.287 -0.268 0.000 1.053 14 K CB 0.367 32.795 32.500 -0.121 0.000 0.908 14 K HN 0.440 nan 8.250 nan 0.000 0.556 15 I N 2.071 122.306 120.570 -0.558 0.000 2.264 15 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 15 I C 1.887 177.832 176.117 -0.286 0.000 1.111 15 I CA 1.110 62.178 61.300 -0.388 0.000 1.382 15 I CB -0.125 37.662 38.000 -0.355 0.000 1.060 15 I HN -0.011 nan 8.210 nan 0.000 0.418 16 V N 0.632 120.355 119.914 -0.318 0.000 2.427 16 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 16 V C 2.508 178.532 176.094 -0.117 0.000 1.051 16 V CA 1.836 64.101 62.300 -0.058 0.000 1.048 16 V CB -0.637 31.231 31.823 0.075 0.000 0.666 16 V HN 0.467 nan 8.190 nan 0.000 0.456 17 E N 0.448 120.560 120.200 -0.147 0.000 2.051 17 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 17 E C 2.127 178.665 176.600 -0.104 0.000 0.991 17 E CA 1.765 58.094 56.400 -0.119 0.000 0.799 17 E CB -0.077 29.563 29.700 -0.100 0.000 0.748 17 E HN 0.722 nan 8.360 nan 0.000 0.449 18 E N 0.061 120.195 120.200 -0.111 0.000 2.152 18 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 18 E C 2.156 178.707 176.600 -0.081 0.000 0.983 18 E CA 0.417 56.765 56.400 -0.087 0.000 0.818 18 E CB 0.012 29.659 29.700 -0.089 0.000 0.758 18 E HN 0.194 nan 8.360 nan 0.000 0.467 19 L N 1.660 122.823 121.223 -0.100 0.000 2.046 19 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 19 L C 1.967 178.837 176.870 -0.001 0.000 1.077 19 L CA 1.797 56.586 54.840 -0.085 0.000 0.747 19 L CB -0.232 41.787 42.059 -0.066 0.000 0.896 19 L HN -0.048 nan 8.230 nan 0.000 0.432 20 K N -1.206 119.179 120.400 -0.026 0.000 2.025 20 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 20 K C 2.073 178.651 176.600 -0.035 0.000 1.049 20 K CA 1.233 57.490 56.287 -0.049 0.000 0.933 20 K CB -0.359 32.031 32.500 -0.184 0.000 0.714 20 K HN 0.340 nan 8.250 nan 0.000 0.438 21 A N 2.015 124.807 122.820 -0.046 0.000 1.940 21 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 21 A C 1.789 179.365 177.584 -0.014 0.000 1.176 21 A CA 1.560 53.578 52.037 -0.032 0.000 0.631 21 A CB -0.291 18.688 19.000 -0.036 0.000 0.814 21 A HN 0.204 nan 8.150 nan 0.000 0.446 22 K N -1.494 118.900 120.400 -0.010 0.000 2.486 22 K HA 0.165 4.484 4.320 -0.002 0.000 0.194 22 K C 1.023 177.633 176.600 0.016 0.000 1.033 22 K CA 0.463 56.756 56.287 0.011 0.000 1.004 22 K CB -0.161 32.349 32.500 0.018 0.000 0.798 22 K HN 0.693 nan 8.250 nan 0.000 0.495 23 G N 1.347 110.152 108.800 0.008 0.000 2.160 23 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.251 23 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.251 23 G C 0.519 175.416 174.900 -0.006 0.000 1.008 23 G CA 0.089 45.193 45.100 0.007 0.000 0.724 23 G HN 0.282 nan 8.290 nan 0.000 0.514 24 L N -1.264 119.958 121.223 -0.001 0.000 2.554 24 L HA 0.294 4.633 4.340 -0.002 0.000 0.225 24 L C 1.481 178.322 176.870 -0.049 0.000 1.104 24 L CA -0.553 54.264 54.840 -0.038 0.000 0.866 24 L CB 0.069 42.112 42.059 -0.026 0.000 1.047 24 L HN 0.310 nan 8.230 nan 0.000 0.468 25 Y N 1.687 121.916 120.300 -0.118 0.000 2.802 25 Y HA 0.038 4.587 4.550 -0.002 0.000 0.333 25 Y C 0.776 176.614 175.900 -0.103 0.000 1.244 25 Y CA 0.185 58.227 58.100 -0.097 0.000 1.558 25 Y CB 0.672 39.123 38.460 -0.015 0.000 1.233 25 Y HN 0.051 nan 8.280 nan 0.000 0.547 26 A N 5.778 128.187 122.820 -0.685 0.000 2.568 26 A HA 0.276 4.595 4.320 -0.002 0.000 0.287 26 A C -1.233 175.938 177.584 -0.688 0.000 0.967 26 A CA -0.323 51.372 52.037 -0.570 0.000 1.004 26 A CB -0.395 18.327 19.000 -0.463 0.000 1.233 26 A HN 0.635 nan 8.150 nan 0.000 0.513 27 Y N -1.601 118.194 120.300 -0.841 0.000 2.354 27 Y HA 0.519 5.068 4.550 -0.002 0.000 0.322 27 Y C 0.767 176.652 175.900 -0.024 0.000 1.253 27 Y CA -0.819 57.017 58.100 -0.442 0.000 1.272 27 Y CB 0.196 38.465 38.460 -0.318 0.000 1.255 27 Y HN 0.296 nan 8.280 nan 0.000 0.500 28 F N -0.973 119.093 119.950 0.194 0.000 3.100 28 F HA -0.296 4.230 4.527 -0.002 0.000 0.283 28 F C 0.515 176.413 175.800 0.164 0.000 0.900 28 F CA -0.028 58.084 58.000 0.187 0.000 1.010 28 F CB -1.523 37.611 39.000 0.225 0.000 1.029 28 F HN 0.377 nan 8.300 nan 0.000 0.637 29 R N 0.770 121.416 120.500 0.244 0.000 2.504 29 R HA 0.153 4.492 4.340 -0.002 0.000 0.291 29 R C -2.176 174.245 176.300 0.201 0.000 0.974 29 R CA -0.764 55.466 56.100 0.218 0.000 1.077 29 R CB -0.041 30.407 30.300 0.247 0.000 0.926 29 R HN -0.087 nan 8.270 nan 0.000 0.407 30 P HA 0.100 nan 4.420 nan 0.000 0.273 30 P C -0.483 176.868 177.300 0.083 0.000 1.428 30 P CA 0.049 63.221 63.100 0.119 0.000 0.995 30 P CB 0.315 32.076 31.700 0.102 0.000 1.286 31 I N 2.742 123.348 120.570 0.060 0.000 2.474 31 I HA 0.062 4.231 4.170 -0.002 0.000 0.287 31 I C 1.284 177.407 176.117 0.011 0.000 1.048 31 I CA 0.073 61.385 61.300 0.019 0.000 1.383 31 I CB 1.010 38.989 38.000 -0.035 0.000 1.412 31 I HN 0.311 nan 8.210 nan 0.000 0.531 32 Q N 3.698 123.501 119.800 0.004 0.000 2.219 32 Q HA 0.138 4.477 4.340 -0.002 0.000 0.209 32 Q C -0.111 175.882 176.000 -0.011 0.000 0.854 32 Q CA -0.180 55.624 55.803 0.002 0.000 0.960 32 Q CB 0.672 29.416 28.738 0.009 0.000 1.116 32 Q HN 0.812 nan 8.270 nan 0.000 0.500 33 S N -0.283 115.401 115.700 -0.026 0.000 2.697 33 S HA 0.462 4.931 4.470 -0.002 0.000 0.289 33 S C -0.721 173.846 174.600 -0.055 0.000 1.149 33 S CA -1.248 56.930 58.200 -0.037 0.000 0.850 33 S CB 1.335 64.513 63.200 -0.037 0.000 1.151 33 S HN 0.196 nan 8.310 nan 0.000 0.491 34 K N 0.146 120.510 120.400 -0.060 0.000 2.469 34 K HA 0.112 4.431 4.320 -0.002 0.000 0.274 34 K C -0.192 176.345 176.600 -0.106 0.000 0.983 34 K CA -0.285 55.957 56.287 -0.075 0.000 0.974 34 K CB 0.041 32.498 32.500 -0.071 0.000 0.913 34 K HN 0.577 nan 8.250 nan 0.000 0.493 35 Q N 1.803 121.530 119.800 -0.123 0.000 2.255 35 Q HA 0.007 4.346 4.340 -0.002 0.000 0.280 35 Q C -1.195 174.698 176.000 -0.179 0.000 1.068 35 Q CA 0.977 56.679 55.803 -0.168 0.000 0.911 35 Q CB 0.517 29.153 28.738 -0.170 0.000 1.157 35 Q HN 0.699 nan 8.270 nan 0.000 0.380 36 D N 0.432 120.708 120.400 -0.206 0.000 2.759 36 D HA 0.155 4.794 4.640 -0.002 0.000 0.321 36 D C 0.237 176.369 176.300 -0.279 0.000 1.267 36 D CA 0.394 54.264 54.000 -0.217 0.000 0.933 36 D CB 1.061 41.768 40.800 -0.155 0.000 1.431 36 D HN 0.491 nan 8.370 nan 0.000 0.504 37 T N -1.951 112.419 114.554 -0.307 0.000 2.977 37 T HA -0.018 4.331 4.350 -0.002 0.000 0.271 37 T C 0.664 175.257 174.700 -0.177 0.000 1.105 37 T CA 0.951 62.831 62.100 -0.366 0.000 1.116 37 T CB 0.193 68.861 68.868 -0.333 0.000 0.878 37 T HN 0.327 nan 8.240 nan 0.000 0.509 38 E N 0.450 120.570 120.200 -0.132 0.000 2.275 38 E HA 0.515 4.864 4.350 -0.002 0.000 0.270 38 E C -1.360 175.188 176.600 -0.086 0.000 0.882 38 E CA -1.062 55.296 56.400 -0.070 0.000 0.758 38 E CB 2.477 32.162 29.700 -0.026 0.000 1.195 38 E HN 0.257 nan 8.360 nan 0.000 0.419 39 V N 0.953 120.823 119.914 -0.073 0.000 2.876 39 V HA 0.588 4.707 4.120 -0.002 0.000 0.312 39 V C -0.722 175.356 176.094 -0.028 0.000 1.085 39 V CA -1.066 61.188 62.300 -0.076 0.000 0.945 39 V CB 1.781 33.522 31.823 -0.137 0.000 1.017 39 V HN 0.639 nan 8.190 nan 0.000 0.428 40 K N 3.518 123.905 120.400 -0.021 0.000 2.248 40 K HA 0.634 4.953 4.320 -0.002 0.000 0.281 40 K C -1.278 175.331 176.600 0.016 0.000 1.054 40 K CA -0.488 55.800 56.287 0.002 0.000 0.903 40 K CB 0.795 33.294 32.500 -0.001 0.000 1.077 40 K HN 0.825 nan 8.250 nan 0.000 0.474 41 I N 4.153 124.744 120.570 0.036 0.000 2.439 41 I HA 0.093 4.262 4.170 -0.002 0.000 0.285 41 I C -0.412 175.732 176.117 0.045 0.000 1.021 41 I CA -0.540 60.791 61.300 0.053 0.000 1.091 41 I CB 1.735 39.788 38.000 0.088 0.000 1.242 41 I HN 0.775 nan 8.210 nan 0.000 0.439 42 D N 5.165 125.589 120.400 0.041 0.000 2.870 42 D HA -0.191 4.448 4.640 -0.002 0.000 0.228 42 D C 1.145 177.461 176.300 0.025 0.000 1.147 42 D CA 1.513 55.533 54.000 0.033 0.000 0.757 42 D CB -0.673 40.148 40.800 0.035 0.000 1.091 42 D HN 1.184 nan 8.370 nan 0.000 0.429 43 G N 0.002 108.815 108.800 0.022 0.000 2.253 43 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.251 43 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.251 43 G C 0.373 175.284 174.900 0.018 0.000 0.998 43 G CA 0.700 45.811 45.100 0.017 0.000 0.621 43 G HN 0.654 nan 8.290 nan 0.000 0.524 44 R N 0.072 120.585 120.500 0.023 0.000 2.536 44 R HA 0.786 5.125 4.340 -0.002 0.000 0.279 44 R C -0.251 176.067 176.300 0.029 0.000 1.001 44 R CA -1.039 55.077 56.100 0.025 0.000 1.027 44 R CB 1.119 31.435 30.300 0.027 0.000 1.096 44 R HN 0.037 nan 8.270 nan 0.000 0.502 45 R N 1.174 121.691 120.500 0.029 0.000 2.390 45 R HA 0.364 4.703 4.340 -0.002 0.000 0.291 45 R C -0.642 175.687 176.300 0.049 0.000 1.070 45 R CA -0.697 55.422 56.100 0.031 0.000 1.014 45 R CB 1.369 31.686 30.300 0.028 0.000 1.007 45 R HN 0.445 nan 8.270 nan 0.000 0.466 46 V N 4.643 124.590 119.914 0.055 0.000 2.686 46 V HA 0.321 4.440 4.120 -0.002 0.000 0.306 46 V C 0.237 176.386 176.094 0.091 0.000 1.065 46 V CA -0.894 61.462 62.300 0.093 0.000 0.894 46 V CB 2.301 34.204 31.823 0.133 0.000 1.004 46 V HN 0.551 nan 8.190 nan 0.000 0.424 47 L N 4.703 126.014 121.223 0.146 0.000 2.410 47 L HA 0.313 4.652 4.340 -0.002 0.000 0.273 47 L C 0.134 177.090 176.870 0.144 0.000 1.144 47 L CA 0.008 54.949 54.840 0.168 0.000 0.863 47 L CB 0.591 42.860 42.059 0.350 0.000 1.140 47 L HN 0.628 nan 8.230 nan 0.000 0.463 48 M N 4.793 124.343 119.600 -0.084 0.000 2.111 48 M HA 0.256 4.735 4.480 -0.002 0.000 0.351 48 M C -0.847 175.222 176.300 -0.386 0.000 1.214 48 M CA 0.239 55.417 55.300 -0.204 0.000 1.120 48 M CB -0.165 32.237 32.600 -0.329 0.000 1.443 48 M HN 0.313 nan 8.290 nan 0.000 0.429 49 F N 2.562 122.478 119.950 -0.056 0.000 2.805 49 F HA 0.484 5.010 4.527 -0.002 0.000 0.317 49 F C 1.334 177.038 175.800 -0.161 0.000 1.146 49 F CA -0.388 57.444 58.000 -0.280 0.000 1.265 49 F CB 1.000 39.522 39.000 -0.797 0.000 0.992 49 F HN 0.741 nan 8.300 nan 0.000 0.511 50 G N -0.575 108.270 108.800 0.075 0.000 4.250 50 G HA2 0.260 4.219 3.960 -0.002 0.000 0.295 50 G HA3 0.260 4.219 3.960 -0.002 0.000 0.295 50 G C -0.275 174.605 174.900 -0.033 0.000 1.081 50 G CA -0.049 45.136 45.100 0.141 0.000 0.854 50 G HN 0.151 nan 8.290 nan 0.000 0.524 51 S N -0.488 115.120 115.700 -0.153 0.000 2.722 51 S HA 0.459 4.928 4.470 -0.002 0.000 0.292 51 S C 0.664 175.079 174.600 -0.307 0.000 1.135 51 S CA -0.740 57.318 58.200 -0.237 0.000 1.003 51 S CB 1.188 64.205 63.200 -0.306 0.000 1.067 51 S HN 0.126 nan 8.310 nan 0.000 0.546 52 N N 0.977 119.450 118.700 -0.378 0.000 2.184 52 N HA 0.114 4.853 4.740 -0.002 0.000 0.206 52 N C -0.209 174.801 175.510 -0.832 0.000 1.151 52 N CA 0.056 52.714 53.050 -0.652 0.000 0.878 52 N CB 0.621 38.932 38.487 -0.293 0.000 1.014 52 N HN 0.390 nan 8.380 nan 0.000 0.512 53 S N 1.118 116.512 115.700 -0.510 0.000 4.175 53 S HA 0.069 4.538 4.470 -0.002 0.000 0.193 53 S C 0.827 175.251 174.600 -0.293 0.000 1.373 53 S CA -0.441 57.556 58.200 -0.338 0.000 0.908 53 S CB -0.633 62.416 63.200 -0.251 0.000 1.547 53 S HN 0.118 nan 8.310 nan 0.000 0.440 54 Y N 1.765 122.025 120.300 -0.067 0.000 2.181 54 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 54 Y C 1.660 177.515 175.900 -0.075 0.000 1.179 54 Y CA 1.323 59.382 58.100 -0.068 0.000 1.179 54 Y CB -0.280 38.156 38.460 -0.040 0.000 0.973 54 Y HN 0.520 nan 8.280 nan 0.000 0.519 55 L N -1.309 119.949 121.223 0.058 0.000 2.667 55 L HA 0.297 4.636 4.340 -0.002 0.000 0.232 55 L C 1.572 178.393 176.870 -0.082 0.000 1.138 55 L CA 0.407 55.249 54.840 0.003 0.000 0.921 55 L CB -0.394 41.652 42.059 -0.021 0.000 1.180 55 L HN 0.351 nan 8.230 nan 0.000 0.487 56 G N 1.063 109.789 108.800 -0.124 0.000 2.296 56 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.282 56 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.282 56 G C 0.800 175.608 174.900 -0.154 0.000 1.014 56 G CA 0.458 45.458 45.100 -0.167 0.000 0.812 56 G HN 0.412 nan 8.290 nan 0.000 0.508 57 L N 0.401 121.530 121.223 -0.157 0.000 2.552 57 L HA 0.019 4.358 4.340 -0.002 0.000 0.227 57 L C 3.015 179.809 176.870 -0.128 0.000 1.146 57 L CA 1.425 56.168 54.840 -0.162 0.000 0.858 57 L CB -0.488 41.459 42.059 -0.187 0.000 0.969 57 L HN 0.526 nan 8.230 nan 0.000 0.451 58 T N -3.975 110.506 114.554 -0.122 0.000 2.929 58 T HA -0.169 4.180 4.350 -0.002 0.000 0.271 58 T C 1.682 176.326 174.700 -0.093 0.000 1.085 58 T CA 1.624 63.662 62.100 -0.103 0.000 1.125 58 T CB -0.539 68.264 68.868 -0.107 0.000 0.874 58 T HN 0.450 nan 8.240 nan 0.000 0.494 59 T N -1.824 112.671 114.554 -0.099 0.000 3.040 59 T HA 0.135 4.484 4.350 -0.002 0.000 0.250 59 T C 0.521 175.179 174.700 -0.071 0.000 1.058 59 T CA -0.322 61.729 62.100 -0.082 0.000 0.988 59 T CB -0.253 68.563 68.868 -0.086 0.000 0.993 59 T HN 0.295 nan 8.240 nan 0.000 0.519 60 D N 3.437 123.790 120.400 -0.079 0.000 2.451 60 D HA -0.021 4.618 4.640 -0.002 0.000 0.254 60 D C 1.592 177.859 176.300 -0.056 0.000 1.204 60 D CA 0.615 54.574 54.000 -0.068 0.000 0.896 60 D CB 1.445 42.191 40.800 -0.090 0.000 1.136 60 D HN 0.441 nan 8.370 nan 0.000 0.499 61 T N 2.346 116.875 114.554 -0.043 0.000 2.822 61 T HA -0.214 4.135 4.350 -0.002 0.000 0.270 61 T C 1.767 176.445 174.700 -0.037 0.000 1.064 61 T CA 0.985 63.063 62.100 -0.037 0.000 1.131 61 T CB -0.006 68.844 68.868 -0.029 0.000 0.858 61 T HN 0.425 nan 8.240 nan 0.000 0.483 62 R N 0.558 121.035 120.500 -0.038 0.000 2.090 62 R HA 0.254 4.593 4.340 -0.002 0.000 0.228 62 R C 2.560 178.831 176.300 -0.049 0.000 1.110 62 R CA 1.303 57.380 56.100 -0.039 0.000 0.973 62 R CB -0.438 29.841 30.300 -0.035 0.000 0.869 62 R HN 0.423 nan 8.270 nan 0.000 0.440 63 I N 0.571 121.105 120.570 -0.061 0.000 2.353 63 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 63 I C 2.178 178.259 176.117 -0.060 0.000 1.119 63 I CA 1.206 62.463 61.300 -0.071 0.000 1.417 63 I CB -0.184 37.764 38.000 -0.086 0.000 1.078 63 I HN 0.113 nan 8.210 nan 0.000 0.421 64 I N 0.783 121.321 120.570 -0.053 0.000 2.252 64 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 64 I C 2.601 178.696 176.117 -0.037 0.000 1.102 64 I CA 1.187 62.460 61.300 -0.044 0.000 1.385 64 I CB -0.225 37.750 38.000 -0.042 0.000 1.064 64 I HN 0.137 nan 8.210 nan 0.000 0.414 65 K N 1.642 122.021 120.400 -0.036 0.000 2.026 65 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 65 K C 2.065 178.648 176.600 -0.029 0.000 1.048 65 K CA 1.794 58.063 56.287 -0.030 0.000 0.929 65 K CB -0.435 32.048 32.500 -0.028 0.000 0.713 65 K HN 0.248 nan 8.250 nan 0.000 0.439 66 A N 0.445 123.244 122.820 -0.036 0.000 1.933 66 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 66 A C 2.346 179.912 177.584 -0.030 0.000 1.175 66 A CA 2.062 54.078 52.037 -0.035 0.000 0.628 66 A CB -1.011 17.959 19.000 -0.051 0.000 0.814 66 A HN 0.439 nan 8.150 nan 0.000 0.444 67 A N -0.716 122.082 122.820 -0.036 0.000 1.898 67 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 67 A C 2.110 179.686 177.584 -0.013 0.000 1.181 67 A CA 1.591 53.610 52.037 -0.031 0.000 0.620 67 A CB -0.535 18.443 19.000 -0.036 0.000 0.819 67 A HN 0.643 nan 8.150 nan 0.000 0.442 68 Q N -0.481 119.310 119.800 -0.015 0.000 2.119 68 Q HA -0.158 4.181 4.340 -0.002 0.000 0.201 68 Q C 1.356 177.353 176.000 -0.004 0.000 0.972 68 Q CA 1.356 57.153 55.803 -0.010 0.000 0.847 68 Q CB -0.155 28.574 28.738 -0.015 0.000 0.903 68 Q HN 0.574 nan 8.270 nan 0.000 0.433 69 D N 0.442 120.839 120.400 -0.005 0.000 2.117 69 D HA -0.093 4.546 4.640 -0.002 0.000 0.198 69 D C 1.814 178.128 176.300 0.024 0.000 0.982 69 D CA 1.213 55.212 54.000 -0.002 0.000 0.828 69 D CB -0.167 40.629 40.800 -0.008 0.000 0.967 69 D HN 0.231 nan 8.370 nan 0.000 0.464 70 A N 0.836 123.687 122.820 0.052 0.000 1.883 70 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 70 A C 2.391 180.066 177.584 0.151 0.000 1.186 70 A CA 1.088 53.212 52.037 0.145 0.000 0.624 70 A CB -0.915 18.125 19.000 0.067 0.000 0.822 70 A HN 0.212 nan 8.150 nan 0.000 0.444 71 L N -1.004 120.260 121.223 0.068 0.000 2.083 71 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 71 L C 2.641 179.530 176.870 0.032 0.000 1.083 71 L CA 1.781 56.653 54.840 0.052 0.000 0.752 71 L CB -0.333 41.740 42.059 0.023 0.000 0.899 71 L HN 0.499 nan 8.230 nan 0.000 0.433 72 E N 0.311 120.516 120.200 0.008 0.000 2.106 72 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 72 E C 2.114 178.680 176.600 -0.057 0.000 0.984 72 E CA 1.453 57.840 56.400 -0.021 0.000 0.806 72 E CB 0.060 29.744 29.700 -0.028 0.000 0.750 72 E HN 0.287 nan 8.360 nan 0.000 0.458 73 K N -1.520 118.824 120.400 -0.093 0.000 2.128 73 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 73 K C 1.178 177.578 176.600 -0.333 0.000 1.050 73 K CA 0.831 56.959 56.287 -0.265 0.000 0.966 73 K CB -0.030 32.210 32.500 -0.433 0.000 0.759 73 K HN 0.173 nan 8.250 nan 0.000 0.454 74 Y N 0.047 120.327 120.300 -0.032 0.000 2.458 74 Y HA 0.288 4.837 4.550 -0.002 0.000 0.254 74 Y C 0.940 176.829 175.900 -0.018 0.000 1.120 74 Y CA 0.281 58.364 58.100 -0.029 0.000 1.282 74 Y CB 1.080 39.512 38.460 -0.045 0.000 1.109 74 Y HN 0.337 nan 8.280 nan 0.000 0.526 75 G N 0.288 109.154 108.800 0.110 0.000 2.698 75 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.225 75 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.225 75 G C 0.772 175.711 174.900 0.065 0.000 1.345 75 G CA -0.071 45.070 45.100 0.069 0.000 0.871 75 G HN 0.303 nan 8.290 nan 0.000 0.540 76 T N -1.730 112.851 114.554 0.046 0.000 3.088 76 T HA 0.528 4.877 4.350 -0.002 0.000 0.259 76 T C 1.310 176.034 174.700 0.039 0.000 1.122 76 T CA 1.406 63.528 62.100 0.037 0.000 1.095 76 T CB 0.292 69.176 68.868 0.027 0.000 0.930 76 T HN 2.382 nan 8.240 nan 0.000 0.508 77 G N -1.257 107.572 108.800 0.048 0.000 2.466 77 G HA2 0.404 4.363 3.960 -0.002 0.000 0.291 77 G HA3 0.404 4.363 3.960 -0.002 0.000 0.291 77 G C -0.058 174.878 174.900 0.060 0.000 1.460 77 G CA -0.285 44.846 45.100 0.051 0.000 0.791 77 G HN 0.112 nan 8.290 nan 0.000 0.505 78 C N 0.607 119.947 119.300 0.067 0.000 2.673 78 C HA 0.534 4.993 4.460 -0.002 0.000 0.264 78 C C 2.045 177.067 174.990 0.054 0.000 1.304 78 C CA 0.771 59.832 59.018 0.072 0.000 1.727 78 C CB -0.858 26.943 27.740 0.101 0.000 1.932 78 C HN 2.171 nan 8.230 nan 0.000 0.563 79 A N 0.146 122.994 122.820 0.046 0.000 2.745 79 A HA 0.245 4.564 4.320 -0.002 0.000 0.296 79 A C 0.625 178.232 177.584 0.037 0.000 1.500 79 A CA 1.107 53.167 52.037 0.039 0.000 0.766 79 A CB -1.657 17.365 19.000 0.036 0.000 1.030 79 A HN 1.558 nan 8.150 nan 0.000 0.489 80 G N -1.876 106.945 108.800 0.035 0.000 2.355 80 G HA2 0.674 4.633 3.960 -0.002 0.000 0.296 80 G HA3 0.674 4.633 3.960 -0.002 0.000 0.296 80 G C -0.384 174.525 174.900 0.014 0.000 1.507 80 G CA 0.363 45.482 45.100 0.032 0.000 0.823 80 G HN 1.945 nan 8.290 nan 0.000 0.569 81 S N 0.165 115.875 115.700 0.017 0.000 2.600 81 S HA 0.373 4.842 4.470 -0.002 0.000 0.265 81 S C 1.445 176.018 174.600 -0.046 0.000 1.325 81 S CA -0.353 57.836 58.200 -0.018 0.000 1.002 81 S CB 1.504 64.697 63.200 -0.012 0.000 0.921 81 S HN 0.630 nan 8.310 nan 0.000 0.554 82 R N -0.022 120.409 120.500 -0.115 0.000 2.105 82 R HA -0.062 4.277 4.340 -0.002 0.000 0.239 82 R C 1.810 178.080 176.300 -0.049 0.000 1.135 82 R CA 1.103 57.112 56.100 -0.152 0.000 0.967 82 R CB -1.359 28.794 30.300 -0.245 0.000 0.861 82 R HN 0.768 nan 8.270 nan 0.000 0.442 83 F N 0.879 120.695 119.950 -0.224 0.000 2.087 83 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 83 F C 1.588 177.314 175.800 -0.123 0.000 1.100 83 F CA 1.486 59.362 58.000 -0.207 0.000 1.226 83 F CB -0.169 38.677 39.000 -0.256 0.000 0.983 83 F HN -0.118 nan 8.300 nan 0.000 0.479 84 L N -0.088 121.125 121.223 -0.016 0.000 2.575 84 L HA 0.040 4.379 4.340 -0.002 0.000 0.188 84 L C 1.890 178.729 176.870 -0.052 0.000 1.290 84 L CA 1.323 56.116 54.840 -0.078 0.000 2.165 84 L CB -1.514 40.538 42.059 -0.012 0.000 1.984 84 L HN 0.168 nan 8.230 nan 0.000 1.006 85 N N -0.433 118.257 118.700 -0.017 0.000 2.280 85 N HA 0.026 4.765 4.740 -0.002 0.000 0.192 85 N C 1.180 176.695 175.510 0.008 0.000 1.109 85 N CA 0.783 53.831 53.050 -0.003 0.000 0.855 85 N CB 0.028 38.520 38.487 0.009 0.000 0.974 85 N HN 0.416 nan 8.380 nan 0.000 0.482 86 G N -0.170 108.625 108.800 -0.008 0.000 2.985 86 G HA2 0.020 3.979 3.960 -0.002 0.000 0.209 86 G HA3 0.020 3.979 3.960 -0.002 0.000 0.209 86 G C 0.021 174.902 174.900 -0.031 0.000 1.165 86 G CA -0.022 45.072 45.100 -0.011 0.000 0.776 86 G HN 0.204 nan 8.290 nan 0.000 0.541 87 T N 1.224 115.767 114.554 -0.019 0.000 2.806 87 T HA 0.569 4.918 4.350 -0.002 0.000 0.290 87 T C -0.194 174.597 174.700 0.153 0.000 0.966 87 T CA -0.001 62.115 62.100 0.028 0.000 1.060 87 T CB 1.631 70.487 68.868 -0.021 0.000 0.927 87 T HN -0.053 nan 8.240 nan 0.000 0.485 88 L N 2.483 123.904 121.223 0.331 0.000 2.323 88 L HA 0.390 4.729 4.340 -0.002 0.000 0.265 88 L C 1.287 178.164 176.870 0.013 0.000 1.012 88 L CA -1.064 53.815 54.840 0.065 0.000 0.820 88 L CB 1.799 43.703 42.059 -0.258 0.000 1.334 88 L HN 0.623 nan 8.230 nan 0.000 0.427 89 D N 1.119 121.516 120.400 -0.005 0.000 2.149 89 D HA -0.235 4.404 4.640 -0.002 0.000 0.198 89 D C 1.695 177.959 176.300 -0.060 0.000 0.990 89 D CA 1.687 55.688 54.000 0.001 0.000 0.839 89 D CB -0.330 40.495 40.800 0.043 0.000 0.948 89 D HN 0.629 nan 8.370 nan 0.000 0.460 90 I N -1.836 118.621 120.570 -0.189 0.000 2.493 90 I HA -0.176 3.993 4.170 -0.002 0.000 0.254 90 I C 1.999 177.982 176.117 -0.223 0.000 1.160 90 I CA 1.055 62.206 61.300 -0.248 0.000 1.445 90 I CB -0.724 37.037 38.000 -0.397 0.000 1.086 90 I HN -0.098 nan 8.210 nan 0.000 0.433 91 H N 1.293 120.277 119.070 -0.143 0.000 2.299 91 H HA -0.075 4.480 4.556 -0.002 0.000 0.302 91 H C 2.477 177.764 175.328 -0.069 0.000 1.078 91 H CA 1.968 57.956 56.048 -0.100 0.000 1.323 91 H CB -0.133 29.580 29.762 -0.083 0.000 1.381 91 H HN 0.133 nan 8.280 nan 0.000 0.498 92 V N 0.854 120.815 119.914 0.078 0.000 2.332 92 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 92 V C 2.286 178.383 176.094 0.004 0.000 1.055 92 V CA 2.172 64.493 62.300 0.034 0.000 1.038 92 V CB -0.445 31.394 31.823 0.027 0.000 0.651 92 V HN 0.514 nan 8.190 nan 0.000 0.450 93 E N -0.062 120.125 120.200 -0.022 0.000 2.077 93 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 93 E C 2.201 178.763 176.600 -0.063 0.000 0.989 93 E CA 1.543 57.918 56.400 -0.041 0.000 0.800 93 E CB -0.129 29.537 29.700 -0.057 0.000 0.746 93 E HN 0.454 nan 8.360 nan 0.000 0.452 94 L N 1.638 122.810 121.223 -0.084 0.000 2.046 94 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 94 L C 1.895 178.709 176.870 -0.093 0.000 1.077 94 L CA 1.883 56.646 54.840 -0.128 0.000 0.747 94 L CB -0.364 41.597 42.059 -0.163 0.000 0.896 94 L HN 0.127 nan 8.230 nan 0.000 0.432 95 E N -0.309 119.876 120.200 -0.025 0.000 2.085 95 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 95 E C 1.930 178.529 176.600 -0.003 0.000 0.994 95 E CA 1.548 57.952 56.400 0.006 0.000 0.801 95 E CB -0.192 29.535 29.700 0.046 0.000 0.743 95 E HN 0.765 nan 8.360 nan 0.000 0.453 96 E N 0.880 121.077 120.200 -0.005 0.000 2.158 96 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 96 E C 1.921 178.517 176.600 -0.007 0.000 0.982 96 E CA 0.529 56.932 56.400 0.006 0.000 0.823 96 E CB -0.038 29.668 29.700 0.010 0.000 0.766 96 E HN -0.030 nan 8.360 nan 0.000 0.468 97 K N 1.083 121.458 120.400 -0.043 0.000 2.057 97 K HA -0.005 4.314 4.320 -0.002 0.000 0.206 97 K C 2.251 178.821 176.600 -0.050 0.000 1.050 97 K CA 0.712 56.964 56.287 -0.059 0.000 0.935 97 K CB -0.236 32.197 32.500 -0.112 0.000 0.715 97 K HN 0.237 nan 8.250 nan 0.000 0.439 98 L N 0.644 121.803 121.223 -0.106 0.000 2.093 98 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 98 L C 2.361 179.242 176.870 0.018 0.000 1.085 98 L CA 0.851 55.607 54.840 -0.141 0.000 0.755 98 L CB -0.305 41.461 42.059 -0.488 0.000 0.904 98 L HN 0.048 nan 8.230 nan 0.000 0.435 99 S N -0.016 115.705 115.700 0.035 0.000 2.356 99 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 99 S C 2.186 176.851 174.600 0.109 0.000 1.032 99 S CA 1.327 59.584 58.200 0.096 0.000 1.005 99 S CB -0.313 62.935 63.200 0.080 0.000 0.867 99 S HN 0.511 nan 8.310 nan 0.000 0.449 100 A N 0.361 123.239 122.820 0.095 0.000 1.930 100 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 100 A C 1.948 179.631 177.584 0.165 0.000 1.175 100 A CA 1.374 53.474 52.037 0.105 0.000 0.627 100 A CB -0.843 18.204 19.000 0.079 0.000 0.815 100 A HN 0.543 nan 8.150 nan 0.000 0.443 101 Y N 1.161 121.474 120.300 0.021 0.000 2.114 101 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 101 Y C 2.303 178.251 175.900 0.080 0.000 1.143 101 Y CA 2.140 60.262 58.100 0.036 0.000 1.135 101 Y CB -0.446 38.016 38.460 0.004 0.000 0.980 101 Y HN 0.226 nan 8.280 nan 0.000 0.499 102 V N -1.744 118.224 119.914 0.089 0.000 3.623 102 V HA 0.384 4.503 4.120 -0.002 0.000 0.271 102 V C 1.293 177.423 176.094 0.059 0.000 1.248 102 V CA 0.522 62.834 62.300 0.020 0.000 1.156 102 V CB -0.792 31.124 31.823 0.156 0.000 0.870 102 V HN 0.676 nan 8.190 nan 0.000 0.453 103 G N 0.629 109.476 108.800 0.077 0.000 2.298 103 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.287 103 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.287 103 G C -0.095 174.853 174.900 0.079 0.000 1.075 103 G CA 0.520 45.663 45.100 0.072 0.000 0.960 103 G HN 0.574 nan 8.290 nan 0.000 0.502 104 K N -0.870 119.588 120.400 0.096 0.000 2.400 104 K HA 0.432 4.751 4.320 -0.002 0.000 0.246 104 K C 1.234 177.889 176.600 0.091 0.000 0.995 104 K CA -0.768 55.577 56.287 0.098 0.000 0.840 104 K CB 1.323 33.899 32.500 0.125 0.000 1.293 104 K HN 0.218 nan 8.250 nan 0.000 0.445 105 E N 0.610 120.860 120.200 0.084 0.000 2.028 105 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 105 E C 0.307 176.956 176.600 0.083 0.000 0.988 105 E CA 1.156 57.602 56.400 0.076 0.000 0.799 105 E CB 0.192 29.933 29.700 0.069 0.000 0.755 105 E HN 0.568 nan 8.360 nan 0.000 0.447 106 A N -0.143 122.737 122.820 0.100 0.000 2.530 106 A HA 0.821 5.140 4.320 -0.002 0.000 0.288 106 A C -1.513 176.157 177.584 0.143 0.000 1.172 106 A CA -0.141 51.959 52.037 0.106 0.000 0.733 106 A CB 1.932 20.992 19.000 0.099 0.000 1.320 106 A HN 0.139 nan 8.150 nan 0.000 0.419 107 A N -0.499 122.407 122.820 0.143 0.000 2.594 107 A HA 0.717 5.036 4.320 -0.002 0.000 0.295 107 A C -1.746 175.937 177.584 0.165 0.000 1.071 107 A CA -0.246 51.916 52.037 0.209 0.000 0.685 107 A CB 1.206 20.347 19.000 0.235 0.000 1.285 107 A HN 1.973 nan 8.150 nan 0.000 0.405 108 I N 1.476 122.169 120.570 0.205 0.000 2.499 108 I HA 0.579 4.748 4.170 -0.002 0.000 0.288 108 I C -1.000 175.191 176.117 0.122 0.000 1.048 108 I CA -0.696 60.645 61.300 0.068 0.000 1.062 108 I CB 1.283 39.247 38.000 -0.059 0.000 1.238 108 I HN 0.624 nan 8.210 nan 0.000 0.426 109 L N 6.600 127.852 121.223 0.048 0.000 2.439 109 L HA 0.497 4.836 4.340 -0.002 0.000 0.261 109 L C -0.864 175.920 176.870 -0.142 0.000 1.153 109 L CA -0.320 54.620 54.840 0.167 0.000 0.808 109 L CB 0.490 42.685 42.059 0.226 0.000 1.126 109 L HN 0.445 nan 8.230 nan 0.000 0.460 110 F N -1.493 118.495 119.950 0.064 0.000 2.603 110 F HA 0.275 4.801 4.527 -0.002 0.000 0.317 110 F C 1.163 176.988 175.800 0.043 0.000 1.066 110 F CA -0.572 57.437 58.000 0.015 0.000 0.941 110 F CB 1.928 40.917 39.000 -0.018 0.000 1.291 110 F HN 0.386 nan 8.300 nan 0.000 0.472 111 S N -0.651 115.177 115.700 0.213 0.000 2.419 111 S HA -0.036 4.433 4.470 -0.002 0.000 0.233 111 S C 0.578 175.268 174.600 0.150 0.000 1.016 111 S CA 1.422 59.715 58.200 0.155 0.000 0.974 111 S CB -0.499 62.769 63.200 0.113 0.000 0.786 111 S HN 0.777 nan 8.310 nan 0.000 0.492 112 T N -3.230 111.413 114.554 0.148 0.000 2.864 112 T HA 0.630 4.979 4.350 -0.002 0.000 0.299 112 T C 1.052 175.771 174.700 0.031 0.000 1.166 112 T CA -0.280 61.876 62.100 0.093 0.000 1.007 112 T CB 1.448 70.378 68.868 0.104 0.000 1.219 112 T HN -0.028 nan 8.240 nan 0.000 0.506 113 G N -0.117 108.662 108.800 -0.035 0.000 2.422 113 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.218 113 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.218 113 G C 1.048 175.881 174.900 -0.111 0.000 1.140 113 G CA 0.353 45.365 45.100 -0.147 0.000 0.775 113 G HN 0.640 nan 8.290 nan 0.000 0.545 114 F N 1.273 121.148 119.950 -0.125 0.000 2.095 114 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 114 F C 2.947 178.666 175.800 -0.134 0.000 1.104 114 F CA 2.042 59.993 58.000 -0.081 0.000 1.232 114 F CB -0.073 38.919 39.000 -0.013 0.000 0.987 114 F HN 0.178 nan 8.300 nan 0.000 0.475 115 Q N -0.855 119.039 119.800 0.156 0.000 2.369 115 Q HA -0.111 4.228 4.340 -0.002 0.000 0.206 115 Q C 2.185 177.890 176.000 -0.492 0.000 0.963 115 Q CA 1.122 56.935 55.803 0.017 0.000 0.894 115 Q CB -0.101 28.751 28.738 0.190 0.000 0.965 115 Q HN 0.319 nan 8.270 nan 0.000 0.475 116 S N 0.783 116.104 115.700 -0.632 0.000 2.423 116 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 116 S C 1.431 175.509 174.600 -0.870 0.000 1.014 116 S CA 0.745 58.236 58.200 -1.182 0.000 0.965 116 S CB 0.003 62.840 63.200 -0.603 0.000 0.785 116 S HN 0.399 nan 8.310 nan 0.000 0.495 117 N N 1.082 119.454 118.700 -0.546 0.000 2.290 117 N HA 0.121 4.860 4.740 -0.002 0.000 0.179 117 N C 1.439 176.747 175.510 -0.337 0.000 1.016 117 N CA 0.442 53.249 53.050 -0.405 0.000 0.871 117 N CB -0.405 37.863 38.487 -0.365 0.000 0.987 117 N HN 0.169 nan 8.380 nan 0.000 0.431 118 L N 1.212 122.243 121.223 -0.321 0.000 2.042 118 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 118 L C 2.299 179.096 176.870 -0.121 0.000 1.076 118 L CA 1.524 56.258 54.840 -0.176 0.000 0.749 118 L CB -1.427 40.595 42.059 -0.062 0.000 0.893 118 L HN 0.143 nan 8.230 nan 0.000 0.432 119 G N 0.299 108.987 108.800 -0.186 0.000 2.552 119 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 119 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 119 G C -0.590 174.333 174.900 0.039 0.000 1.240 119 G CA 1.029 46.136 45.100 0.011 0.000 0.796 119 G HN 0.376 nan 8.290 nan 0.000 0.568 120 P HA -0.033 nan 4.420 nan 0.000 0.217 120 P C 2.069 179.381 177.300 0.020 0.000 1.150 120 P CA 0.928 64.054 63.100 0.042 0.000 0.832 120 P CB -0.130 31.570 31.700 0.001 0.000 0.787 121 L N 0.270 121.469 121.223 -0.040 0.000 2.201 121 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 121 L C 2.787 179.643 176.870 -0.023 0.000 1.105 121 L CA 1.779 56.595 54.840 -0.041 0.000 0.775 121 L CB -0.837 41.172 42.059 -0.084 0.000 0.913 121 L HN 0.133 nan 8.230 nan 0.000 0.440 122 S N -1.251 114.444 115.700 -0.009 0.000 2.458 122 S HA -0.111 4.358 4.470 -0.002 0.000 0.223 122 S C 1.796 176.442 174.600 0.077 0.000 1.019 122 S CA 0.373 58.571 58.200 -0.004 0.000 0.937 122 S CB -0.395 62.802 63.200 -0.005 0.000 0.788 122 S HN 0.586 nan 8.310 nan 0.000 0.511 123 C N -0.817 118.566 119.300 0.137 0.000 3.392 123 C HA 0.592 5.051 4.460 -0.002 0.000 0.301 123 C C 1.816 176.990 174.990 0.305 0.000 1.354 123 C CA -0.509 58.654 59.018 0.241 0.000 1.732 123 C CB -1.252 26.639 27.740 0.252 0.000 2.269 123 C HN 0.348 nan 8.230 nan 0.000 0.673 124 L N 0.993 122.328 121.223 0.188 0.000 2.034 124 L HA 0.257 4.596 4.340 -0.002 0.000 0.203 124 L C 1.536 178.422 176.870 0.028 0.000 1.074 124 L CA 1.534 56.418 54.840 0.073 0.000 0.748 124 L CB -0.580 41.498 42.059 0.031 0.000 0.905 124 L HN 0.237 nan 8.230 nan 0.000 0.439 125 M N 0.078 119.702 119.600 0.040 0.000 2.120 125 M HA 0.324 4.803 4.480 -0.002 0.000 0.354 125 M C 0.579 176.909 176.300 0.051 0.000 1.287 125 M CA 0.025 55.339 55.300 0.024 0.000 1.103 125 M CB 0.104 32.712 32.600 0.013 0.000 1.623 125 M HN 0.161 nan 8.290 nan 0.000 0.471 126 G N 2.597 111.421 108.800 0.040 0.000 2.606 126 G HA2 0.396 4.355 3.960 -0.002 0.000 0.262 126 G HA3 0.396 4.355 3.960 -0.002 0.000 0.262 126 G C 0.946 175.864 174.900 0.031 0.000 1.394 126 G CA -0.452 44.693 45.100 0.075 0.000 1.044 126 G HN 0.737 nan 8.290 nan 0.000 0.553 127 R N -0.554 119.970 120.500 0.041 0.000 2.162 127 R HA -0.142 4.197 4.340 -0.002 0.000 0.245 127 R C 1.329 177.580 176.300 -0.081 0.000 1.129 127 R CA 2.003 58.106 56.100 0.006 0.000 0.940 127 R CB -0.127 30.169 30.300 -0.008 0.000 0.875 127 R HN 0.403 nan 8.270 nan 0.000 0.437 128 N N 0.706 119.345 118.700 -0.103 0.000 2.295 128 N HA 0.041 4.780 4.740 -0.002 0.000 0.221 128 N C -0.789 174.523 175.510 -0.330 0.000 1.129 128 N CA 0.300 53.246 53.050 -0.172 0.000 0.836 128 N CB 0.433 38.882 38.487 -0.063 0.000 1.040 128 N HN 0.229 nan 8.380 nan 0.000 0.494 129 D N -0.195 119.991 120.400 -0.357 0.000 2.487 129 D HA 0.343 4.982 4.640 -0.002 0.000 0.262 129 D C -0.332 175.564 176.300 -0.673 0.000 1.130 129 D CA -0.063 53.724 54.000 -0.355 0.000 1.038 129 D CB 0.931 41.670 40.800 -0.101 0.000 1.142 129 D HN -0.039 nan 8.370 nan 0.000 0.575 130 Y N -0.712 119.599 120.300 0.018 0.000 2.504 130 Y HA 0.478 5.027 4.550 -0.001 0.000 0.344 130 Y C -0.253 175.655 175.900 0.014 0.000 1.023 130 Y CA -0.827 57.281 58.100 0.013 0.000 1.020 130 Y CB 1.779 40.240 38.460 0.002 0.000 1.282 130 Y HN 0.024 nan 8.280 nan 0.000 0.454 131 I N 4.372 125.036 120.570 0.157 0.000 2.389 131 I HA 0.292 4.461 4.170 -0.002 0.000 0.288 131 I C -1.217 174.973 176.117 0.122 0.000 0.999 131 I CA -0.809 60.552 61.300 0.103 0.000 1.129 131 I CB 1.293 39.322 38.000 0.047 0.000 1.288 131 I HN 0.302 nan 8.210 nan 0.000 0.444 132 L N 7.560 128.867 121.223 0.141 0.000 2.265 132 L HA 0.545 4.884 4.340 -0.002 0.000 0.289 132 L C -0.283 176.743 176.870 0.260 0.000 1.033 132 L CA -0.298 54.680 54.840 0.230 0.000 0.814 132 L CB 0.990 43.187 42.059 0.229 0.000 1.203 132 L HN 0.458 nan 8.230 nan 0.000 0.423 133 L N 2.679 123.954 121.223 0.085 0.000 2.346 133 L HA 0.448 4.787 4.340 -0.002 0.000 0.274 133 L C 0.291 176.750 176.870 -0.686 0.000 1.007 133 L CA -0.732 54.028 54.840 -0.134 0.000 0.818 133 L CB 2.603 44.609 42.059 -0.088 0.000 1.284 133 L HN 0.505 nan 8.230 nan 0.000 0.424 134 D N 2.465 122.498 120.400 -0.612 0.000 2.383 134 D HA -0.038 4.601 4.640 -0.002 0.000 0.252 134 D C 1.087 177.229 176.300 -0.265 0.000 1.166 134 D CA -0.054 53.549 54.000 -0.663 0.000 0.879 134 D CB 1.389 42.237 40.800 0.082 0.000 1.164 134 D HN 0.779 nan 8.370 nan 0.000 0.462 135 E N 3.638 123.684 120.200 -0.256 0.000 2.284 135 E HA -0.236 4.113 4.350 -0.002 0.000 0.200 135 E C 0.853 177.418 176.600 -0.059 0.000 1.008 135 E CA 1.010 57.339 56.400 -0.119 0.000 0.829 135 E CB -0.001 29.651 29.700 -0.080 0.000 0.744 135 E HN 0.421 nan 8.360 nan 0.000 0.491 136 R N 0.955 121.442 120.500 -0.021 0.000 2.388 136 R HA 0.114 4.453 4.340 -0.002 0.000 0.247 136 R C -0.341 176.099 176.300 0.234 0.000 0.931 136 R CA -0.259 55.844 56.100 0.005 0.000 1.082 136 R CB 0.228 30.343 30.300 -0.309 0.000 1.135 136 R HN 0.159 nan 8.270 nan 0.000 0.525 137 D N 1.134 121.657 120.400 0.205 0.000 2.419 137 D HA -0.093 4.546 4.640 -0.002 0.000 0.236 137 D C 0.245 176.594 176.300 0.082 0.000 1.165 137 D CA 0.641 54.726 54.000 0.142 0.000 0.882 137 D CB 0.445 41.267 40.800 0.037 0.000 1.201 137 D HN 0.124 nan 8.370 nan 0.000 0.443 138 H N 0.751 119.798 119.070 -0.038 0.000 2.929 138 H HA -0.008 4.547 4.556 -0.002 0.000 0.358 138 H C 0.906 176.184 175.328 -0.083 0.000 1.111 138 H CA 0.260 56.281 56.048 -0.046 0.000 1.409 138 H CB 0.927 30.642 29.762 -0.079 0.000 1.373 138 H HN 0.444 nan 8.280 nan 0.000 0.610 139 A N 3.306 125.754 122.820 -0.620 0.000 1.948 139 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 139 A C 2.540 179.931 177.584 -0.322 0.000 1.177 139 A CA 2.169 53.984 52.037 -0.371 0.000 0.636 139 A CB -0.943 17.871 19.000 -0.309 0.000 0.815 139 A HN 0.827 nan 8.150 nan 0.000 0.449 140 S N -0.126 115.321 115.700 -0.422 0.000 2.419 140 S HA -0.113 4.356 4.470 -0.002 0.000 0.233 140 S C 1.797 176.126 174.600 -0.452 0.000 1.016 140 S CA 1.448 59.144 58.200 -0.841 0.000 0.974 140 S CB -0.689 61.883 63.200 -1.047 0.000 0.786 140 S HN 0.517 nan 8.310 nan 0.000 0.492 141 I N 0.405 120.834 120.570 -0.235 0.000 2.286 141 I HA -0.052 4.117 4.170 -0.002 0.000 0.245 141 I C 2.132 178.165 176.117 -0.140 0.000 1.104 141 I CA 0.811 62.010 61.300 -0.169 0.000 1.397 141 I CB -0.297 37.642 38.000 -0.103 0.000 1.072 141 I HN 0.238 nan 8.210 nan 0.000 0.417 142 I N 0.953 121.446 120.570 -0.129 0.000 2.179 142 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 142 I C 2.004 178.063 176.117 -0.097 0.000 1.088 142 I CA 1.680 62.922 61.300 -0.096 0.000 1.357 142 I CB -0.545 37.407 38.000 -0.081 0.000 1.051 142 I HN 0.157 nan 8.210 nan 0.000 0.409 143 D N 0.320 120.649 120.400 -0.117 0.000 2.117 143 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 143 D C 2.339 178.579 176.300 -0.099 0.000 0.987 143 D CA 1.535 55.486 54.000 -0.082 0.000 0.829 143 D CB -0.799 39.985 40.800 -0.027 0.000 0.961 143 D HN 0.381 nan 8.370 nan 0.000 0.460 144 G N 0.143 108.852 108.800 -0.151 0.000 2.440 144 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 144 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 144 G C 1.830 176.666 174.900 -0.107 0.000 1.154 144 G CA 1.129 46.149 45.100 -0.134 0.000 0.767 144 G HN 0.248 nan 8.290 nan 0.000 0.552 145 S N -0.201 115.440 115.700 -0.099 0.000 2.402 145 S HA -0.062 4.407 4.470 -0.002 0.000 0.229 145 S C 2.201 176.745 174.600 -0.094 0.000 1.021 145 S CA 1.019 59.171 58.200 -0.079 0.000 0.974 145 S CB -0.141 63.024 63.200 -0.057 0.000 0.800 145 S HN 0.478 nan 8.310 nan 0.000 0.484 146 R N 0.918 121.360 120.500 -0.095 0.000 2.148 146 R HA 0.098 4.437 4.340 -0.002 0.000 0.227 146 R C 1.766 177.968 176.300 -0.164 0.000 1.103 146 R CA 0.762 56.800 56.100 -0.104 0.000 0.983 146 R CB -0.207 30.048 30.300 -0.074 0.000 0.874 146 R HN 0.358 nan 8.270 nan 0.000 0.451 147 L N 0.957 122.081 121.223 -0.166 0.000 2.395 147 L HA 0.010 4.349 4.340 -0.002 0.000 0.218 147 L C 1.232 177.865 176.870 -0.396 0.000 1.130 147 L CA 0.229 54.932 54.840 -0.228 0.000 0.826 147 L CB -0.207 41.777 42.059 -0.125 0.000 0.941 147 L HN 0.211 nan 8.230 nan 0.000 0.451 148 S N -0.893 114.626 115.700 -0.302 0.000 2.634 148 S HA 0.144 4.613 4.470 -0.002 0.000 0.261 148 S C 0.186 174.484 174.600 -0.504 0.000 1.271 148 S CA -0.318 57.706 58.200 -0.295 0.000 0.985 148 S CB 0.500 63.641 63.200 -0.098 0.000 0.968 148 S HN 0.111 nan 8.310 nan 0.000 0.568 149 F N 0.910 120.857 119.950 -0.006 0.000 2.647 149 F HA 0.306 4.832 4.527 -0.002 0.000 0.300 149 F C 1.415 177.187 175.800 -0.046 0.000 1.106 149 F CA -0.346 57.643 58.000 -0.018 0.000 1.313 149 F CB -0.105 38.890 39.000 -0.009 0.000 1.007 149 F HN 0.679 nan 8.300 nan 0.000 0.536 150 S N -0.482 115.232 115.700 0.023 0.000 2.730 150 S HA 0.490 4.958 4.470 -0.002 0.000 0.284 150 S C -0.315 174.245 174.600 -0.066 0.000 1.153 150 S CA -0.864 57.302 58.200 -0.056 0.000 0.995 150 S CB 1.630 64.789 63.200 -0.068 0.000 1.058 150 S HN 0.064 nan 8.310 nan 0.000 0.552 151 K N 1.157 121.485 120.400 -0.121 0.000 2.285 151 K HA 0.441 4.760 4.320 -0.002 0.000 0.286 151 K C -1.305 175.345 176.600 0.084 0.000 1.072 151 K CA -0.480 55.806 56.287 -0.002 0.000 0.913 151 K CB 0.280 32.813 32.500 0.056 0.000 1.067 151 K HN 0.511 nan 8.250 nan 0.000 0.479 152 V N 6.859 126.808 119.914 0.058 0.000 2.406 152 V HA 0.381 4.500 4.120 -0.002 0.000 0.272 152 V C 0.216 176.354 176.094 0.074 0.000 1.043 152 V CA -0.526 61.808 62.300 0.057 0.000 0.915 152 V CB 0.606 32.436 31.823 0.011 0.000 0.988 152 V HN 0.672 nan 8.190 nan 0.000 0.466 153 I N 5.470 126.096 120.570 0.092 0.000 2.418 153 I HA 0.434 4.603 4.170 -0.002 0.000 0.287 153 I C -0.020 176.142 176.117 0.075 0.000 1.008 153 I CA -0.661 60.688 61.300 0.083 0.000 1.104 153 I CB 1.762 39.815 38.000 0.087 0.000 1.264 153 I HN 0.531 nan 8.210 nan 0.000 0.438 154 K N 6.314 126.734 120.400 0.034 0.000 2.130 154 K HA 0.505 4.824 4.320 -0.002 0.000 0.268 154 K C -1.222 175.396 176.600 0.031 0.000 0.983 154 K CA -0.600 55.667 56.287 -0.034 0.000 0.893 154 K CB 1.485 33.951 32.500 -0.058 0.000 1.066 154 K HN 0.440 nan 8.250 nan 0.000 0.450 155 Y N -1.814 118.496 120.300 0.017 0.000 2.562 155 Y HA 0.568 5.117 4.550 -0.001 0.000 0.343 155 Y C 0.325 176.238 175.900 0.022 0.000 1.025 155 Y CA -1.699 56.405 58.100 0.006 0.000 1.082 155 Y CB 0.452 38.907 38.460 -0.010 0.000 1.264 155 Y HN 0.657 nan 8.280 nan 0.000 0.478 156 G N 0.822 109.744 108.800 0.204 0.000 2.368 156 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.233 156 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.233 156 G C -0.669 174.323 174.900 0.153 0.000 1.267 156 G CA -0.063 45.114 45.100 0.129 0.000 0.873 156 G HN 1.011 nan 8.290 nan 0.000 0.539 157 H N 1.677 120.729 119.070 -0.031 0.000 3.107 157 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 157 H C 1.383 176.684 175.328 -0.045 0.000 0.981 157 H CA 0.794 56.779 56.048 -0.105 0.000 1.443 157 H CB 0.167 29.820 29.762 -0.181 0.000 1.479 157 H HN 0.637 nan 8.280 nan 0.000 0.564 158 N N 2.455 120.905 118.700 -0.416 0.000 2.661 158 N HA -0.295 4.444 4.740 -0.002 0.000 0.249 158 N C -0.884 174.563 175.510 -0.104 0.000 1.142 158 N CA 0.997 53.867 53.050 -0.300 0.000 0.727 158 N CB -1.041 37.109 38.487 -0.562 0.000 1.099 158 N HN 0.707 nan 8.380 nan 0.000 0.558 159 N N 0.940 119.648 118.700 0.013 0.000 2.558 159 N HA 0.128 4.867 4.740 -0.002 0.000 0.233 159 N C 1.309 176.810 175.510 -0.014 0.000 1.038 159 N CA -0.329 52.730 53.050 0.015 0.000 0.934 159 N CB 0.326 38.845 38.487 0.055 0.000 1.175 159 N HN 0.056 nan 8.380 nan 0.000 0.512 160 M N 1.813 121.380 119.600 -0.055 0.000 2.229 160 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 160 M C 1.120 177.365 176.300 -0.091 0.000 1.063 160 M CA 1.155 56.397 55.300 -0.097 0.000 1.114 160 M CB -0.656 31.899 32.600 -0.074 0.000 1.387 160 M HN 0.430 nan 8.290 nan 0.000 0.420 161 E N 0.514 120.683 120.200 -0.053 0.000 2.077 161 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 161 E C 1.683 178.252 176.600 -0.051 0.000 0.989 161 E CA 1.331 57.707 56.400 -0.040 0.000 0.800 161 E CB -0.259 29.429 29.700 -0.021 0.000 0.746 161 E HN 0.426 nan 8.360 nan 0.000 0.452 162 D N -0.537 119.839 120.400 -0.040 0.000 2.178 162 D HA -0.111 4.528 4.640 -0.002 0.000 0.202 162 D C 1.684 177.928 176.300 -0.095 0.000 0.974 162 D CA 0.351 54.335 54.000 -0.025 0.000 0.841 162 D CB 0.057 40.884 40.800 0.046 0.000 0.953 162 D HN 0.091 nan 8.370 nan 0.000 0.478 163 L N 0.839 121.930 121.223 -0.221 0.000 1.988 163 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 163 L C 2.319 178.995 176.870 -0.323 0.000 1.071 163 L CA 1.761 56.328 54.840 -0.455 0.000 0.744 163 L CB -0.800 40.842 42.059 -0.695 0.000 0.893 163 L HN -0.086 nan 8.230 nan 0.000 0.433 164 R N -0.469 119.900 120.500 -0.218 0.000 2.091 164 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 164 R C 2.108 178.296 176.300 -0.186 0.000 1.136 164 R CA 1.513 57.519 56.100 -0.157 0.000 0.959 164 R CB -0.437 29.867 30.300 0.006 0.000 0.856 164 R HN 0.533 nan 8.270 nan 0.000 0.437 165 A N 1.195 123.940 122.820 -0.125 0.000 1.877 165 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 165 A C 1.994 179.491 177.584 -0.145 0.000 1.186 165 A CA 1.678 53.657 52.037 -0.096 0.000 0.620 165 A CB -0.330 18.636 19.000 -0.056 0.000 0.822 165 A HN 0.364 nan 8.150 nan 0.000 0.443 166 K N -0.604 119.698 120.400 -0.163 0.000 2.155 166 K HA 0.093 4.412 4.320 -0.002 0.000 0.203 166 K C 1.832 178.263 176.600 -0.281 0.000 1.052 166 K CA 0.864 57.050 56.287 -0.168 0.000 0.948 166 K CB -0.251 32.194 32.500 -0.093 0.000 0.728 166 K HN 0.432 nan 8.250 nan 0.000 0.448 167 L N 1.012 121.980 121.223 -0.425 0.000 2.109 167 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 167 L C 2.414 178.832 176.870 -0.752 0.000 1.086 167 L CA 1.262 55.698 54.840 -0.672 0.000 0.760 167 L CB -0.368 41.076 42.059 -1.025 0.000 0.910 167 L HN 0.247 nan 8.230 nan 0.000 0.437 168 S N -0.784 114.547 115.700 -0.614 0.000 2.474 168 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 168 S C 1.886 176.438 174.600 -0.080 0.000 0.997 168 S CA 0.412 58.513 58.200 -0.165 0.000 0.949 168 S CB -0.285 62.968 63.200 0.087 0.000 0.766 168 S HN 0.382 nan 8.310 nan 0.000 0.517 169 R N 0.567 120.973 120.500 -0.156 0.000 2.240 169 R HA 0.308 4.647 4.340 -0.002 0.000 0.203 169 R C 0.306 176.511 176.300 -0.159 0.000 1.011 169 R CA 0.093 56.120 56.100 -0.121 0.000 1.007 169 R CB -0.408 29.819 30.300 -0.122 0.000 0.911 169 R HN 0.447 nan 8.270 nan 0.000 0.468 170 L N 2.638 123.711 121.223 -0.250 0.000 2.397 170 L HA 0.234 4.573 4.340 -0.002 0.000 0.271 170 L C -1.986 174.808 176.870 -0.126 0.000 1.148 170 L CA -2.057 52.582 54.840 -0.335 0.000 0.825 170 L CB 0.049 41.768 42.059 -0.566 0.000 1.117 170 L HN -0.258 nan 8.230 nan 0.000 0.456 171 P HA -0.046 nan 4.420 nan 0.000 0.265 171 P C 0.341 177.682 177.300 0.068 0.000 1.187 171 P CA -0.027 63.099 63.100 0.044 0.000 0.766 171 P CB 0.717 32.477 31.700 0.101 0.000 0.820 172 E N 1.971 122.211 120.200 0.067 0.000 2.038 172 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 172 E C 0.050 176.696 176.600 0.077 0.000 1.000 172 E CA 1.598 58.042 56.400 0.073 0.000 0.803 172 E CB -0.469 29.263 29.700 0.053 0.000 0.750 172 E HN 0.362 nan 8.360 nan 0.000 0.448 173 D N 0.715 121.157 120.400 0.070 0.000 2.508 173 D HA 0.192 4.831 4.640 -0.002 0.000 0.224 173 D C -0.919 175.433 176.300 0.087 0.000 1.171 173 D CA 0.259 54.298 54.000 0.066 0.000 1.006 173 D CB -0.060 40.769 40.800 0.049 0.000 1.073 173 D HN 0.160 nan 8.370 nan 0.000 0.513 174 S N -0.828 114.936 115.700 0.106 0.000 2.580 174 S HA 0.631 5.100 4.470 -0.002 0.000 0.281 174 S C -0.772 173.909 174.600 0.135 0.000 1.129 174 S CA -1.192 57.088 58.200 0.134 0.000 0.862 174 S CB 1.126 64.485 63.200 0.264 0.000 1.090 174 S HN 0.227 nan 8.310 nan 0.000 0.451 175 A N 2.431 125.311 122.820 0.099 0.000 2.302 175 A HA 0.819 5.138 4.320 -0.002 0.000 0.285 175 A C -0.283 177.382 177.584 0.134 0.000 1.105 175 A CA -0.602 51.486 52.037 0.086 0.000 0.816 175 A CB 0.461 19.481 19.000 0.034 0.000 1.067 175 A HN 0.759 nan 8.150 nan 0.000 0.489 176 K N 1.403 121.870 120.400 0.112 0.000 2.426 176 K HA 0.614 4.933 4.320 -0.002 0.000 0.251 176 K C -1.670 174.975 176.600 0.075 0.000 0.941 176 K CA -0.380 55.979 56.287 0.121 0.000 0.808 176 K CB 2.293 34.847 32.500 0.090 0.000 1.265 176 K HN 0.596 nan 8.250 nan 0.000 0.432 177 L N 3.324 124.592 121.223 0.074 0.000 2.441 177 L HA 0.499 4.838 4.340 -0.002 0.000 0.270 177 L C -1.212 175.699 176.870 0.067 0.000 0.973 177 L CA -0.826 54.047 54.840 0.054 0.000 0.842 177 L CB 1.200 43.282 42.059 0.040 0.000 1.239 177 L HN 0.610 nan 8.230 nan 0.000 0.406 178 I N 4.297 124.905 120.570 0.065 0.000 2.331 178 I HA 0.265 4.433 4.170 -0.002 0.000 0.292 178 I C -0.276 175.896 176.117 0.091 0.000 0.998 178 I CA -0.283 61.077 61.300 0.100 0.000 1.267 178 I CB 1.484 39.528 38.000 0.073 0.000 1.386 178 I HN 0.524 nan 8.210 nan 0.000 0.476 179 C N 5.446 124.810 119.300 0.108 0.000 2.369 179 C HA 0.783 5.242 4.460 -0.002 0.000 0.322 179 C C 0.005 175.039 174.990 0.073 0.000 1.258 179 C CA 0.012 59.062 59.018 0.053 0.000 1.487 179 C CB 1.039 28.781 27.740 0.003 0.000 2.165 179 C HN 0.887 nan 8.230 nan 0.000 0.483 180 T N 3.540 118.119 114.554 0.042 0.000 2.900 180 T HA 0.432 4.781 4.350 -0.002 0.000 0.303 180 T C -1.106 173.509 174.700 -0.141 0.000 1.142 180 T CA -0.307 61.815 62.100 0.037 0.000 1.007 180 T CB 1.303 70.281 68.868 0.183 0.000 1.156 180 T HN 0.720 nan 8.240 nan 0.000 0.490 181 D N 1.479 121.623 120.400 -0.425 0.000 2.362 181 D HA 0.437 5.076 4.640 -0.002 0.000 0.242 181 D C 1.342 177.333 176.300 -0.516 0.000 1.132 181 D CA 0.660 54.281 54.000 -0.632 0.000 0.907 181 D CB 0.950 40.995 40.800 -1.258 0.000 1.195 181 D HN 0.635 nan 8.370 nan 0.000 0.429 182 G N 1.128 109.771 108.800 -0.262 0.000 2.499 182 G HA2 0.003 3.962 3.960 -0.002 0.000 0.213 182 G HA3 0.003 3.962 3.960 -0.002 0.000 0.213 182 G C 0.496 175.375 174.900 -0.035 0.000 1.230 182 G CA 0.070 45.129 45.100 -0.068 0.000 0.813 182 G HN 0.481 nan 8.290 nan 0.000 0.542 183 I N 0.992 121.538 120.570 -0.041 0.000 2.339 183 I HA 0.318 4.487 4.170 -0.002 0.000 0.290 183 I C -0.928 175.186 176.117 -0.005 0.000 0.994 183 I CA -0.799 60.539 61.300 0.062 0.000 1.191 183 I CB 1.832 39.865 38.000 0.056 0.000 1.343 183 I HN -0.070 nan 8.210 nan 0.000 0.458 184 F N 4.303 124.304 119.950 0.085 0.000 2.467 184 F HA 0.056 4.582 4.527 -0.002 0.000 0.362 184 F C 1.830 177.607 175.800 -0.039 0.000 1.090 184 F CA -0.049 57.988 58.000 0.062 0.000 1.202 184 F CB 1.072 40.126 39.000 0.089 0.000 1.113 184 F HN 0.569 nan 8.300 nan 0.000 0.541 185 S N 3.351 119.078 115.700 0.045 0.000 2.399 185 S HA -0.218 4.251 4.470 -0.002 0.000 0.231 185 S C 1.976 176.550 174.600 -0.043 0.000 1.022 185 S CA 0.836 58.942 58.200 -0.157 0.000 0.983 185 S CB -0.288 62.871 63.200 -0.068 0.000 0.803 185 S HN 0.751 nan 8.310 nan 0.000 0.480 186 M N 1.574 121.198 119.600 0.041 0.000 2.074 186 M HA 0.026 4.505 4.480 -0.002 0.000 0.259 186 M C 2.184 178.467 176.300 -0.028 0.000 1.079 186 M CA 2.098 57.401 55.300 0.004 0.000 1.119 186 M CB -0.679 31.923 32.600 0.004 0.000 1.297 186 M HN 0.479 nan 8.290 nan 0.000 0.416 187 E N -1.239 118.962 120.200 0.001 0.000 2.479 187 E HA 0.132 4.481 4.350 -0.002 0.000 0.193 187 E C 0.723 177.345 176.600 0.038 0.000 1.049 187 E CA 0.529 56.928 56.400 -0.002 0.000 0.870 187 E CB 0.044 29.770 29.700 0.044 0.000 0.944 187 E HN 0.817 nan 8.360 nan 0.000 0.492 188 G N 2.445 111.281 108.800 0.059 0.000 2.168 188 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 188 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 188 G C -0.144 174.832 174.900 0.127 0.000 0.997 188 G CA 0.614 45.750 45.100 0.060 0.000 0.708 188 G HN 0.515 nan 8.290 nan 0.000 0.520 189 D N -0.313 120.206 120.400 0.198 0.000 2.387 189 D HA 0.544 5.183 4.640 -0.002 0.000 0.251 189 D C 0.677 177.176 176.300 0.331 0.000 1.141 189 D CA -0.735 53.402 54.000 0.229 0.000 0.987 189 D CB 1.198 42.121 40.800 0.205 0.000 1.116 189 D HN 0.291 nan 8.370 nan 0.000 0.491 190 I N 0.339 121.083 120.570 0.290 0.000 2.460 190 I HA 0.145 4.314 4.170 -0.002 0.000 0.298 190 I C 0.554 176.903 176.117 0.387 0.000 0.989 190 I CA -1.468 60.033 61.300 0.335 0.000 1.173 190 I CB 2.097 40.253 38.000 0.259 0.000 1.338 190 I HN 0.176 nan 8.210 nan 0.000 0.456 191 V N 5.565 125.760 119.914 0.468 0.000 2.843 191 V HA 0.005 4.124 4.120 -0.002 0.000 0.305 191 V C 0.654 176.873 176.094 0.208 0.000 1.065 191 V CA -0.018 62.525 62.300 0.405 0.000 1.116 191 V CB 1.029 33.088 31.823 0.393 0.000 0.968 191 V HN 0.830 nan 8.190 nan 0.000 0.487 192 N N 5.138 123.879 118.700 0.069 0.000 3.050 192 N HA 0.034 4.773 4.740 -0.002 0.000 0.289 192 N C 0.606 175.987 175.510 -0.216 0.000 1.209 192 N CA -0.006 52.995 53.050 -0.082 0.000 1.154 192 N CB -0.102 38.350 38.487 -0.058 0.000 1.444 192 N HN 0.737 nan 8.380 nan 0.000 0.529 193 L N 3.735 124.712 121.223 -0.410 0.000 2.013 193 L HA -0.010 4.329 4.340 -0.002 0.000 0.212 193 L C -0.864 175.782 176.870 -0.373 0.000 1.073 193 L CA 1.987 56.601 54.840 -0.376 0.000 0.753 193 L CB -0.991 40.848 42.059 -0.367 0.000 0.890 193 L HN 0.333 nan 8.230 nan 0.000 0.432 194 P HA -0.215 nan 4.420 nan 0.000 0.215 194 P C 1.447 178.649 177.300 -0.164 0.000 1.163 194 P CA 1.575 64.499 63.100 -0.293 0.000 0.894 194 P CB 0.088 31.620 31.700 -0.280 0.000 0.791 195 E N -0.723 119.385 120.200 -0.153 0.000 2.152 195 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 195 E C 1.868 178.419 176.600 -0.081 0.000 0.983 195 E CA 0.608 56.952 56.400 -0.094 0.000 0.818 195 E CB -1.129 28.523 29.700 -0.080 0.000 0.758 195 E HN 0.085 nan 8.360 nan 0.000 0.467 196 L N 0.331 121.498 121.223 -0.094 0.000 2.017 196 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 196 L C 2.296 179.136 176.870 -0.049 0.000 1.073 196 L CA 2.170 56.966 54.840 -0.074 0.000 0.745 196 L CB -0.710 41.322 42.059 -0.045 0.000 0.894 196 L HN 0.368 nan 8.230 nan 0.000 0.432 197 T N -4.097 110.426 114.554 -0.052 0.000 2.867 197 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 197 T C 1.915 176.605 174.700 -0.017 0.000 1.057 197 T CA 1.345 63.429 62.100 -0.027 0.000 1.136 197 T CB -0.509 68.341 68.868 -0.030 0.000 0.874 197 T HN 0.340 nan 8.240 nan 0.000 0.466 198 S N 1.484 117.166 115.700 -0.030 0.000 2.368 198 S HA 0.086 4.555 4.470 -0.002 0.000 0.225 198 S C 1.968 176.570 174.600 0.004 0.000 1.030 198 S CA 1.186 59.373 58.200 -0.021 0.000 0.999 198 S CB -0.471 62.710 63.200 -0.031 0.000 0.844 198 S HN 0.498 nan 8.310 nan 0.000 0.459 199 I N 1.460 122.041 120.570 0.019 0.000 2.315 199 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 199 I C 2.648 178.863 176.117 0.164 0.000 1.117 199 I CA 0.901 62.258 61.300 0.096 0.000 1.404 199 I CB -0.491 37.535 38.000 0.043 0.000 1.071 199 I HN 0.259 nan 8.210 nan 0.000 0.419 200 A N 2.284 125.148 122.820 0.074 0.000 1.845 200 A HA -0.254 4.065 4.320 -0.002 0.000 0.215 200 A C 1.846 179.482 177.584 0.087 0.000 1.195 200 A CA 2.360 54.444 52.037 0.078 0.000 0.616 200 A CB -1.093 17.926 19.000 0.033 0.000 0.832 200 A HN 0.618 nan 8.150 nan 0.000 0.443 201 N N -0.116 118.609 118.700 0.042 0.000 2.571 201 N HA -0.078 4.660 4.740 -0.002 0.000 0.189 201 N C 1.139 176.644 175.510 -0.007 0.000 1.154 201 N CA 1.228 54.290 53.050 0.021 0.000 0.907 201 N CB -0.247 38.244 38.487 0.006 0.000 0.977 201 N HN 0.763 nan 8.380 nan 0.000 0.449 202 E N -0.565 119.627 120.200 -0.013 0.000 2.140 202 E HA 0.021 4.370 4.350 -0.002 0.000 0.191 202 E C 0.253 176.698 176.600 -0.258 0.000 0.973 202 E CA 0.527 56.839 56.400 -0.146 0.000 0.829 202 E CB -0.017 29.576 29.700 -0.179 0.000 0.781 202 E HN 0.395 nan 8.360 nan 0.000 0.466 203 F N 0.577 120.509 119.950 -0.030 0.000 2.695 203 F HA 0.171 4.697 4.527 -0.002 0.000 0.303 203 F C 0.146 175.937 175.800 -0.015 0.000 1.091 203 F CA 0.362 58.346 58.000 -0.026 0.000 1.300 203 F CB 0.620 39.597 39.000 -0.037 0.000 1.071 203 F HN -0.066 nan 8.300 nan 0.000 0.578 204 D N 0.819 121.291 120.400 0.120 0.000 2.746 204 D HA -0.179 4.460 4.640 -0.002 0.000 0.236 204 D C -0.180 176.171 176.300 0.085 0.000 1.129 204 D CA 0.601 54.647 54.000 0.076 0.000 0.691 204 D CB -0.854 39.978 40.800 0.053 0.000 1.077 204 D HN 0.270 nan 8.370 nan 0.000 0.432 205 A N 0.058 122.935 122.820 0.094 0.000 2.312 205 A HA 0.814 5.133 4.320 -0.002 0.000 0.326 205 A C 0.650 178.263 177.584 0.048 0.000 1.172 205 A CA 0.030 52.109 52.037 0.070 0.000 0.821 205 A CB 1.343 20.379 19.000 0.060 0.000 1.166 205 A HN 0.829 nan 8.150 nan 0.000 0.493 206 A N 1.394 124.238 122.820 0.039 0.000 2.407 206 A HA 0.544 4.863 4.320 -0.002 0.000 0.248 206 A C -0.155 177.448 177.584 0.031 0.000 1.082 206 A CA -0.106 51.949 52.037 0.029 0.000 0.785 206 A CB 0.135 19.147 19.000 0.020 0.000 1.020 206 A HN 1.133 nan 8.150 nan 0.000 0.489 207 V N 3.374 123.304 119.914 0.028 0.000 2.487 207 V HA 0.548 4.667 4.120 -0.002 0.000 0.298 207 V C -0.103 176.003 176.094 0.021 0.000 1.028 207 V CA -0.284 62.033 62.300 0.028 0.000 0.860 207 V CB 1.447 33.286 31.823 0.027 0.000 0.991 207 V HN 0.977 nan 8.190 nan 0.000 0.427 208 M N 5.540 125.149 119.600 0.016 0.000 2.326 208 M HA 0.745 5.224 4.480 -0.002 0.000 0.306 208 M C -1.979 174.311 176.300 -0.017 0.000 1.054 208 M CA -0.481 54.814 55.300 -0.009 0.000 0.922 208 M CB 1.983 34.568 32.600 -0.025 0.000 1.632 208 M HN 0.438 nan 8.290 nan 0.000 0.436 209 V N 3.561 123.454 119.914 -0.036 0.000 2.487 209 V HA 0.339 4.458 4.120 -0.002 0.000 0.298 209 V C -0.745 175.285 176.094 -0.107 0.000 1.028 209 V CA -0.723 61.548 62.300 -0.048 0.000 0.860 209 V CB 1.769 33.589 31.823 -0.005 0.000 0.991 209 V HN 0.782 nan 8.190 nan 0.000 0.427 210 D N 3.181 123.495 120.400 -0.143 0.000 2.411 210 D HA 0.187 4.826 4.640 -0.002 0.000 0.225 210 D C -0.150 176.047 176.300 -0.171 0.000 1.156 210 D CA -0.199 53.685 54.000 -0.194 0.000 0.874 210 D CB 1.358 42.030 40.800 -0.213 0.000 1.034 210 D HN 0.469 nan 8.370 nan 0.000 0.502 211 D N 3.068 123.374 120.400 -0.156 0.000 2.561 211 D HA 0.178 4.817 4.640 -0.002 0.000 0.232 211 D C 1.610 177.855 176.300 -0.092 0.000 1.198 211 D CA -0.084 53.863 54.000 -0.089 0.000 0.826 211 D CB 0.494 41.276 40.800 -0.030 0.000 0.992 211 D HN 0.502 nan 8.370 nan 0.000 0.490 212 A N 0.167 122.879 122.820 -0.180 0.000 1.903 212 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 212 A C 1.595 179.026 177.584 -0.255 0.000 1.191 212 A CA 1.376 53.250 52.037 -0.271 0.000 0.638 212 A CB -0.459 18.274 19.000 -0.445 0.000 0.823 212 A HN 0.406 nan 8.150 nan 0.000 0.451 213 H N -1.305 117.766 119.070 0.002 0.000 2.551 213 H HA 0.239 4.794 4.556 -0.002 0.000 0.271 213 H C 1.636 176.917 175.328 -0.078 0.000 0.984 213 H CA 0.811 56.874 56.048 0.026 0.000 1.164 213 H CB 0.413 30.182 29.762 0.012 0.000 1.437 213 H HN 0.498 nan 8.280 nan 0.000 0.550 214 S N 0.219 115.946 115.700 0.044 0.000 2.441 214 S HA 0.127 4.596 4.470 -0.002 0.000 0.224 214 S C 1.050 175.688 174.600 0.064 0.000 1.043 214 S CA -0.226 57.990 58.200 0.026 0.000 0.948 214 S CB 0.422 63.633 63.200 0.019 0.000 0.810 214 S HN 0.188 nan 8.310 nan 0.000 0.504 215 L N 2.153 123.440 121.223 0.106 0.000 2.513 215 L HA 0.228 4.567 4.340 -0.002 0.000 0.272 215 L C 1.491 178.480 176.870 0.199 0.000 1.187 215 L CA 0.463 55.418 54.840 0.191 0.000 0.895 215 L CB -0.271 41.959 42.059 0.285 0.000 1.147 215 L HN 0.528 nan 8.230 nan 0.000 0.483 216 G N 2.623 111.558 108.800 0.224 0.000 2.159 216 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.256 216 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.256 216 G C 0.438 175.435 174.900 0.162 0.000 0.977 216 G CA 0.314 45.534 45.100 0.200 0.000 0.652 216 G HN 0.478 nan 8.290 nan 0.000 0.531 217 V N 0.307 120.303 119.914 0.137 0.000 3.054 217 V HA 0.455 4.574 4.120 -0.002 0.000 0.227 217 V C 1.321 177.613 176.094 0.330 0.000 1.252 217 V CA 1.423 63.812 62.300 0.148 0.000 1.279 217 V CB 0.042 31.815 31.823 -0.082 0.000 1.118 217 V HN 0.682 nan 8.190 nan 0.000 0.504 218 I N -1.200 119.471 120.570 0.170 0.000 3.023 218 I HA 0.927 5.096 4.170 -0.002 0.000 0.312 218 I C 0.187 176.352 176.117 0.080 0.000 1.056 218 I CA -0.438 60.917 61.300 0.091 0.000 1.033 218 I CB 1.605 39.509 38.000 -0.160 0.000 1.233 218 I HN 0.455 nan 8.210 nan 0.000 0.462 219 G N 1.323 110.192 108.800 0.117 0.000 2.690 219 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.686 219 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 219 G C -0.777 174.187 174.900 0.107 0.000 1.277 219 G CA -0.360 44.805 45.100 0.108 0.000 0.799 219 G HN 1.344 nan 8.290 nan 0.000 0.613 220 H N 1.675 120.749 119.070 0.007 0.000 3.145 220 H HA 0.321 4.876 4.556 -0.001 0.000 0.288 220 H C 1.509 176.865 175.328 0.048 0.000 0.969 220 H CA 1.648 57.706 56.048 0.017 0.000 1.444 220 H CB 0.075 29.839 29.762 0.003 0.000 1.500 220 H HN 0.803 nan 8.280 nan 0.000 0.552 221 K N 3.491 123.708 120.400 -0.305 0.000 3.088 221 K HA -0.233 4.086 4.320 -0.002 0.000 0.273 221 K C 0.892 177.554 176.600 0.104 0.000 1.111 221 K CA 0.809 57.006 56.287 -0.150 0.000 0.803 221 K CB -1.601 30.757 32.500 -0.237 0.000 1.226 221 K HN 1.132 nan 8.250 nan 0.000 0.485 222 G N -1.336 107.522 108.800 0.098 0.000 2.143 222 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.249 222 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.249 222 G C 0.785 175.729 174.900 0.074 0.000 0.981 222 G CA 0.563 45.764 45.100 0.167 0.000 0.665 222 G HN 0.741 nan 8.290 nan 0.000 0.528 223 A N -0.443 122.264 122.820 -0.188 0.000 2.225 223 A HA 0.531 4.850 4.320 -0.002 0.000 0.215 223 A C 2.268 179.729 177.584 -0.205 0.000 1.164 223 A CA 2.115 53.818 52.037 -0.556 0.000 0.710 223 A CB -0.386 18.308 19.000 -0.509 0.000 0.780 223 A HN 2.708 nan 8.150 nan 0.000 0.473 224 G N -2.930 105.848 108.800 -0.037 0.000 2.422 224 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.607 224 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.607 224 G C 0.437 175.372 174.900 0.057 0.000 1.270 224 G CA 0.036 45.150 45.100 0.023 0.000 0.992 224 G HN 0.380 nan 8.290 nan 0.000 0.499 225 T N 0.884 115.485 114.554 0.080 0.000 2.777 225 T HA 0.162 4.511 4.350 -0.002 0.000 0.266 225 T C 2.826 177.687 174.700 0.268 0.000 1.040 225 T CA 2.779 64.975 62.100 0.160 0.000 1.141 225 T CB -0.508 68.467 68.868 0.179 0.000 0.868 225 T HN 1.529 nan 8.240 nan 0.000 0.444 226 A N 1.245 124.177 122.820 0.187 0.000 1.902 226 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 226 A C 2.573 180.251 177.584 0.156 0.000 1.181 226 A CA 2.026 54.172 52.037 0.183 0.000 0.623 226 A CB -1.081 17.986 19.000 0.111 0.000 0.818 226 A HN 0.447 nan 8.150 nan 0.000 0.443 227 S N -1.212 114.548 115.700 0.101 0.000 2.368 227 S HA -0.260 4.209 4.470 -0.002 0.000 0.225 227 S C 1.994 176.634 174.600 0.067 0.000 1.030 227 S CA 1.864 60.105 58.200 0.069 0.000 0.999 227 S CB -0.553 62.668 63.200 0.035 0.000 0.844 227 S HN 0.792 nan 8.310 nan 0.000 0.459 228 H N -0.294 118.746 119.070 -0.050 0.000 2.352 228 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 228 H C 1.206 176.370 175.328 -0.273 0.000 1.097 228 H CA 2.355 58.280 56.048 -0.205 0.000 1.311 228 H CB -0.382 29.175 29.762 -0.341 0.000 1.377 228 H HN 0.528 nan 8.280 nan 0.000 0.504 229 F N -0.774 119.181 119.950 0.007 0.000 2.749 229 F HA 0.263 4.788 4.527 -0.002 0.000 0.300 229 F C 1.945 177.721 175.800 -0.039 0.000 1.103 229 F CA 0.618 58.587 58.000 -0.051 0.000 1.342 229 F CB 0.288 39.310 39.000 0.037 0.000 1.098 229 F HN 0.377 nan 8.300 nan 0.000 0.586 230 G N 1.057 109.929 108.800 0.120 0.000 2.198 230 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 230 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 230 G C 0.590 175.541 174.900 0.085 0.000 1.025 230 G CA 0.350 45.492 45.100 0.069 0.000 0.769 230 G HN 0.420 nan 8.290 nan 0.000 0.507 231 L N 0.255 121.553 121.223 0.125 0.000 2.848 231 L HA 0.205 4.544 4.340 -0.002 0.000 0.240 231 L C 2.152 179.065 176.870 0.073 0.000 1.232 231 L CA 0.221 55.115 54.840 0.090 0.000 1.031 231 L CB -0.212 41.900 42.059 0.090 0.000 1.338 231 L HN 0.412 nan 8.230 nan 0.000 0.509 232 N N 1.328 120.069 118.700 0.069 0.000 2.069 232 N HA -0.300 4.439 4.740 -0.002 0.000 0.196 232 N C 1.291 176.831 175.510 0.050 0.000 1.024 232 N CA 2.200 55.285 53.050 0.059 0.000 0.869 232 N CB 0.185 38.702 38.487 0.050 0.000 1.035 232 N HN 0.371 nan 8.380 nan 0.000 0.434 233 D N 0.171 120.596 120.400 0.041 0.000 2.264 233 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 233 D C 0.647 176.965 176.300 0.030 0.000 0.966 233 D CA 0.862 54.882 54.000 0.034 0.000 0.864 233 D CB -0.107 40.709 40.800 0.026 0.000 0.933 233 D HN 0.306 nan 8.370 nan 0.000 0.499 234 D N -0.625 119.794 120.400 0.031 0.000 2.369 234 D HA 0.043 4.682 4.640 -0.002 0.000 0.211 234 D C -0.286 176.031 176.300 0.028 0.000 1.077 234 D CA 0.101 54.115 54.000 0.025 0.000 0.842 234 D CB 1.449 42.258 40.800 0.016 0.000 0.947 234 D HN 0.035 nan 8.370 nan 0.000 0.509 235 V N 2.332 122.268 119.914 0.037 0.000 2.328 235 V HA 0.062 4.181 4.120 -0.002 0.000 0.278 235 V C 0.973 177.090 176.094 0.038 0.000 1.021 235 V CA -0.522 61.801 62.300 0.038 0.000 0.838 235 V CB 2.016 33.868 31.823 0.048 0.000 0.999 235 V HN -0.045 nan 8.190 nan 0.000 0.447 236 D N 3.902 124.322 120.400 0.032 0.000 2.117 236 D HA 0.005 4.644 4.640 -0.002 0.000 0.198 236 D C 0.313 176.636 176.300 0.039 0.000 0.982 236 D CA 1.359 55.379 54.000 0.034 0.000 0.828 236 D CB 0.589 41.405 40.800 0.027 0.000 0.967 236 D HN 0.312 nan 8.370 nan 0.000 0.464 237 L N 1.207 122.446 121.223 0.028 0.000 2.406 237 L HA 0.430 4.769 4.340 -0.002 0.000 0.272 237 L C -0.641 176.225 176.870 -0.006 0.000 0.980 237 L CA -0.445 54.407 54.840 0.020 0.000 0.831 237 L CB 2.805 44.869 42.059 0.008 0.000 1.253 237 L HN -0.211 nan 8.230 nan 0.000 0.406 238 I N 4.484 125.052 120.570 -0.002 0.000 2.330 238 I HA 0.383 4.552 4.170 -0.002 0.000 0.289 238 I C -0.120 175.873 176.117 -0.206 0.000 1.001 238 I CA -0.234 61.039 61.300 -0.044 0.000 1.193 238 I CB 1.647 39.675 38.000 0.046 0.000 1.345 238 I HN 0.542 nan 8.210 nan 0.000 0.461 239 M N 6.099 125.515 119.600 -0.307 0.000 2.472 239 M HA 0.750 5.229 4.480 -0.002 0.000 0.331 239 M C -0.560 175.358 176.300 -0.638 0.000 1.170 239 M CA -0.172 54.805 55.300 -0.539 0.000 1.009 239 M CB 1.668 34.042 32.600 -0.377 0.000 1.672 239 M HN 0.646 nan 8.290 nan 0.000 0.453 240 G N 1.747 109.951 108.800 -0.993 0.000 2.708 240 G HA2 0.711 4.670 3.960 -0.002 0.000 0.289 240 G HA3 0.711 4.670 3.960 -0.002 0.000 0.289 240 G C -1.385 173.254 174.900 -0.434 0.000 1.416 240 G CA -0.423 44.342 45.100 -0.559 0.000 0.829 240 G HN 0.881 nan 8.290 nan 0.000 0.480 241 T N -2.543 111.885 114.554 -0.210 0.000 2.916 241 T HA 0.618 4.967 4.350 -0.002 0.000 0.292 241 T C -0.414 174.263 174.700 -0.038 0.000 1.055 241 T CA -0.660 61.280 62.100 -0.267 0.000 1.009 241 T CB 1.700 70.441 68.868 -0.212 0.000 1.118 241 T HN 0.212 nan 8.240 nan 0.000 0.497 242 F N 0.602 120.606 119.950 0.091 0.000 2.678 242 F HA 0.253 4.779 4.527 -0.002 0.000 0.305 242 F C 2.419 178.226 175.800 0.011 0.000 1.090 242 F CA -0.591 57.448 58.000 0.065 0.000 1.272 242 F CB -0.308 38.732 39.000 0.067 0.000 1.060 242 F HN 0.734 nan 8.300 nan 0.000 0.576 243 S N -1.254 114.517 115.700 0.119 0.000 2.603 243 S HA 0.102 4.571 4.470 -0.002 0.000 0.220 243 S C 1.133 175.719 174.600 -0.024 0.000 0.967 243 S CA 0.122 58.344 58.200 0.037 0.000 0.920 243 S CB -0.049 63.151 63.200 0.001 0.000 0.773 243 S HN 0.331 nan 8.310 nan 0.000 0.529 244 K N 0.763 121.155 120.400 -0.013 0.000 3.934 244 K HA 0.369 4.688 4.320 -0.002 0.000 0.239 244 K C 2.002 178.592 176.600 -0.016 0.000 1.230 244 K CA 0.329 56.575 56.287 -0.067 0.000 1.588 244 K CB -0.537 31.933 32.500 -0.052 0.000 2.333 244 K HN 0.076 nan 8.250 nan 0.000 0.482 245 S N 1.789 117.559 115.700 0.118 0.000 2.368 245 S HA -0.047 4.422 4.470 -0.002 0.000 0.225 245 S C 1.804 176.433 174.600 0.048 0.000 1.030 245 S CA 1.240 59.514 58.200 0.123 0.000 0.999 245 S CB -0.258 63.060 63.200 0.198 0.000 0.844 245 S HN 0.189 nan 8.310 nan 0.000 0.459 246 L N 1.365 122.637 121.223 0.080 0.000 2.675 246 L HA 0.111 4.450 4.340 -0.002 0.000 0.238 246 L C 1.400 178.270 176.870 -0.000 0.000 1.155 246 L CA 0.289 55.155 54.840 0.044 0.000 0.881 246 L CB -0.785 41.351 42.059 0.128 0.000 1.008 246 L HN 0.358 nan 8.230 nan 0.000 0.443 247 A N -1.147 121.665 122.820 -0.014 0.000 2.774 247 A HA -0.263 4.056 4.320 -0.002 0.000 0.290 247 A C 1.070 178.640 177.584 -0.024 0.000 1.484 247 A CA 1.296 53.307 52.037 -0.044 0.000 0.863 247 A CB -1.704 17.249 19.000 -0.078 0.000 0.989 247 A HN 0.492 nan 8.150 nan 0.000 0.554 248 S N -1.931 113.786 115.700 0.028 0.000 4.341 248 S HA 0.897 5.366 4.470 -0.002 0.000 0.223 248 S C -0.330 174.324 174.600 0.089 0.000 1.085 248 S CA -0.196 58.031 58.200 0.046 0.000 1.732 248 S CB 0.772 63.995 63.200 0.038 0.000 0.999 248 S HN 0.986 nan 8.310 nan 0.000 0.742 249 L N 0.698 122.014 121.223 0.154 0.000 2.565 249 L HA 0.621 4.960 4.340 -0.002 0.000 0.261 249 L C -0.480 176.549 176.870 0.266 0.000 0.932 249 L CA 0.451 55.384 54.840 0.154 0.000 0.878 249 L CB 0.886 43.002 42.059 0.094 0.000 1.333 249 L HN 1.020 nan 8.230 nan 0.000 0.409 250 G N 2.494 111.416 108.800 0.203 0.000 2.343 250 G HA2 0.418 4.377 3.960 -0.002 0.000 0.465 250 G HA3 0.418 4.377 3.960 -0.002 0.000 0.465 250 G C -0.872 173.884 174.900 -0.241 0.000 1.282 250 G CA -0.049 45.166 45.100 0.192 0.000 0.996 250 G HN 1.238 nan 8.290 nan 0.000 0.521 251 G N -1.720 106.820 108.800 -0.434 0.000 2.682 251 G HA2 1.084 5.043 3.960 -0.002 0.000 0.303 251 G HA3 1.084 5.043 3.960 -0.002 0.000 0.303 251 G C -1.083 173.655 174.900 -0.270 0.000 1.341 251 G CA 0.458 45.104 45.100 -0.756 0.000 0.784 251 G HN 2.246 nan 8.290 nan 0.000 0.497 252 F N -2.154 117.635 119.950 -0.269 0.000 2.741 252 F HA 0.779 5.305 4.527 -0.002 0.000 0.311 252 F C -1.783 174.070 175.800 0.090 0.000 1.149 252 F CA -1.416 56.640 58.000 0.093 0.000 0.930 252 F CB 1.475 40.579 39.000 0.173 0.000 1.312 252 F HN 0.525 nan 8.300 nan 0.000 0.450 253 V N 1.950 121.992 119.914 0.213 0.000 2.525 253 V HA 0.851 4.970 4.120 -0.002 0.000 0.299 253 V C -0.423 175.834 176.094 0.272 0.000 1.034 253 V CA -0.386 61.942 62.300 0.046 0.000 0.863 253 V CB 1.142 33.038 31.823 0.121 0.000 0.999 253 V HN 1.253 nan 8.190 nan 0.000 0.423 254 A N 3.291 126.257 122.820 0.242 0.000 2.340 254 A HA 1.061 5.380 4.320 -0.002 0.000 0.331 254 A C 0.296 177.982 177.584 0.171 0.000 1.140 254 A CA 0.185 52.401 52.037 0.298 0.000 0.801 254 A CB 1.833 21.092 19.000 0.433 0.000 1.234 254 A HN 1.482 nan 8.150 nan 0.000 0.469 255 G N 0.225 109.116 108.800 0.152 0.000 2.435 255 G HA2 0.459 4.418 3.960 -0.002 0.000 0.296 255 G HA3 0.459 4.418 3.960 -0.002 0.000 0.296 255 G C -1.814 173.147 174.900 0.101 0.000 1.240 255 G CA -0.687 44.479 45.100 0.111 0.000 0.872 255 G HN 0.577 nan 8.290 nan 0.000 0.480 256 D N 0.654 121.104 120.400 0.084 0.000 2.372 256 D HA 0.471 5.110 4.640 -0.002 0.000 0.243 256 D C 1.561 177.914 176.300 0.088 0.000 1.121 256 D CA 0.490 54.535 54.000 0.076 0.000 0.898 256 D CB 1.593 42.429 40.800 0.060 0.000 1.202 256 D HN 0.579 nan 8.370 nan 0.000 0.428 257 A N 2.807 125.677 122.820 0.082 0.000 1.917 257 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 257 A C 1.655 179.301 177.584 0.102 0.000 1.182 257 A CA 2.140 54.230 52.037 0.088 0.000 0.633 257 A CB -0.453 18.591 19.000 0.073 0.000 0.819 257 A HN 0.712 nan 8.150 nan 0.000 0.448 258 D N -0.150 120.304 120.400 0.091 0.000 2.144 258 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 258 D C 1.743 178.127 176.300 0.140 0.000 0.978 258 D CA 1.583 55.645 54.000 0.104 0.000 0.833 258 D CB -0.964 39.880 40.800 0.073 0.000 0.961 258 D HN 0.267 nan 8.370 nan 0.000 0.470 259 V N 0.956 120.940 119.914 0.118 0.000 2.323 259 V HA -0.161 3.958 4.120 -0.002 0.000 0.244 259 V C 2.618 178.838 176.094 0.210 0.000 1.041 259 V CA 0.875 63.255 62.300 0.134 0.000 1.025 259 V CB -0.310 31.561 31.823 0.081 0.000 0.656 259 V HN 0.139 nan 8.190 nan 0.000 0.451 260 I N 0.542 121.215 120.570 0.172 0.000 2.286 260 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 260 I C 2.291 178.516 176.117 0.180 0.000 1.115 260 I CA 1.801 63.203 61.300 0.171 0.000 1.392 260 I CB -1.244 36.842 38.000 0.143 0.000 1.065 260 I HN 0.384 nan 8.210 nan 0.000 0.418 261 D N 0.340 120.860 120.400 0.200 0.000 2.178 261 D HA -0.241 4.398 4.640 -0.002 0.000 0.201 261 D C 2.132 178.633 176.300 0.334 0.000 0.980 261 D CA 0.872 55.022 54.000 0.251 0.000 0.842 261 D CB -0.108 40.816 40.800 0.208 0.000 0.948 261 D HN 0.254 nan 8.370 nan 0.000 0.472 262 F N 0.395 120.437 119.950 0.152 0.000 2.146 262 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 262 F C 1.881 177.757 175.800 0.127 0.000 1.096 262 F CA 0.994 59.077 58.000 0.137 0.000 1.275 262 F CB -0.163 38.891 39.000 0.090 0.000 1.008 262 F HN -0.047 nan 8.300 nan 0.000 0.480 263 L N 0.342 121.737 121.223 0.287 0.000 1.994 263 L HA -0.269 4.070 4.340 -0.002 0.000 0.208 263 L C 2.561 179.409 176.870 -0.038 0.000 1.071 263 L CA 1.706 56.644 54.840 0.163 0.000 0.745 263 L CB -0.679 41.510 42.059 0.218 0.000 0.892 263 L HN 0.083 nan 8.230 nan 0.000 0.431 264 K N -0.696 119.659 120.400 -0.074 0.000 2.127 264 K HA -0.232 4.087 4.320 -0.002 0.000 0.208 264 K C 1.476 177.778 176.600 -0.495 0.000 1.047 264 K CA 1.790 57.894 56.287 -0.305 0.000 0.927 264 K CB -0.130 32.157 32.500 -0.354 0.000 0.716 264 K HN 0.485 nan 8.250 nan 0.000 0.450 265 H N -2.083 116.895 119.070 -0.154 0.000 2.594 265 H HA 0.162 4.717 4.556 -0.002 0.000 0.279 265 H C 0.418 175.516 175.328 -0.383 0.000 1.042 265 H CA 0.131 56.065 56.048 -0.191 0.000 1.177 265 H CB 0.573 30.328 29.762 -0.012 0.000 1.524 265 H HN 0.217 nan 8.280 nan 0.000 0.537 266 N N -0.124 118.359 118.700 -0.361 0.000 2.218 266 N HA 0.198 4.937 4.740 -0.002 0.000 0.224 266 N C 0.103 175.499 175.510 -0.190 0.000 1.248 266 N CA 0.231 53.062 53.050 -0.366 0.000 0.875 266 N CB 1.007 39.056 38.487 -0.730 0.000 1.165 266 N HN 0.131 nan 8.380 nan 0.000 0.485 267 A N 1.545 124.281 122.820 -0.141 0.000 2.396 267 A HA 0.206 4.525 4.320 -0.002 0.000 0.279 267 A C 1.078 178.626 177.584 -0.058 0.000 1.165 267 A CA -0.321 51.715 52.037 -0.002 0.000 0.824 267 A CB 0.229 19.318 19.000 0.148 0.000 1.100 267 A HN 0.185 nan 8.150 nan 0.000 0.516 268 R N 2.235 122.760 120.500 0.041 0.000 2.127 268 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 268 R C 2.078 178.459 176.300 0.134 0.000 1.134 268 R CA 1.674 57.859 56.100 0.141 0.000 0.975 268 R CB -0.602 29.872 30.300 0.291 0.000 0.865 268 R HN 0.881 nan 8.270 nan 0.000 0.447 269 S N 0.327 116.124 115.700 0.161 0.000 2.474 269 S HA -0.063 4.406 4.470 -0.002 0.000 0.235 269 S C 1.916 176.626 174.600 0.183 0.000 0.997 269 S CA 1.047 59.375 58.200 0.213 0.000 0.949 269 S CB 0.030 63.381 63.200 0.252 0.000 0.766 269 S HN 0.192 nan 8.310 nan 0.000 0.517 270 V N 0.292 120.213 119.914 0.012 0.000 3.379 270 V HA 0.305 4.424 4.120 -0.002 0.000 0.249 270 V C 1.931 177.824 176.094 -0.336 0.000 1.184 270 V CA 0.577 62.725 62.300 -0.254 0.000 1.106 270 V CB -0.129 31.320 31.823 -0.625 0.000 0.826 270 V HN 0.474 nan 8.190 nan 0.000 0.465 271 M N -0.526 118.766 119.600 -0.512 0.000 2.236 271 M HA 0.076 4.555 4.480 -0.002 0.000 0.266 271 M C 0.647 176.442 176.300 -0.841 0.000 1.070 271 M CA 1.782 56.511 55.300 -0.952 0.000 1.137 271 M CB -0.031 31.612 32.600 -1.595 0.000 1.378 271 M HN 0.382 nan 8.290 nan 0.000 0.426 272 F N -0.582 119.308 119.950 -0.100 0.000 2.850 272 F HA 0.366 4.892 4.527 -0.002 0.000 0.306 272 F C 0.326 176.122 175.800 -0.006 0.000 1.162 272 F CA -0.483 57.496 58.000 -0.034 0.000 1.327 272 F CB 0.353 39.336 39.000 -0.028 0.000 0.953 272 F HN -0.189 nan 8.300 nan 0.000 0.507 273 S N 0.507 116.257 115.700 0.084 0.000 2.546 273 S HA 0.783 5.252 4.470 -0.002 0.000 0.272 273 S C -0.375 174.244 174.600 0.030 0.000 1.140 273 S CA -0.659 57.586 58.200 0.075 0.000 0.920 273 S CB 0.949 64.202 63.200 0.088 0.000 1.083 273 S HN 0.265 nan 8.310 nan 0.000 0.476 274 A N 3.296 126.140 122.820 0.040 0.000 2.561 274 A HA 0.472 4.791 4.320 -0.002 0.000 0.234 274 A C 0.861 178.449 177.584 0.007 0.000 1.055 274 A CA 0.349 52.400 52.037 0.025 0.000 0.756 274 A CB -0.365 18.658 19.000 0.038 0.000 0.986 274 A HN 1.467 nan 8.150 nan 0.000 0.505 275 S N 3.341 119.025 115.700 -0.026 0.000 2.589 275 S HA 0.420 4.889 4.470 -0.002 0.000 0.265 275 S C 0.499 175.130 174.600 0.052 0.000 1.342 275 S CA -0.119 58.038 58.200 -0.072 0.000 1.005 275 S CB 0.140 63.189 63.200 -0.252 0.000 0.909 275 S HN 0.873 nan 8.310 nan 0.000 0.555 276 M N 1.492 121.162 119.600 0.117 0.000 2.245 276 M HA 0.245 4.724 4.480 -0.002 0.000 0.344 276 M C 0.542 176.962 176.300 0.201 0.000 1.170 276 M CA -0.602 54.809 55.300 0.184 0.000 1.135 276 M CB -0.597 32.138 32.600 0.223 0.000 1.574 276 M HN 0.801 nan 8.290 nan 0.000 0.452 277 T N 0.281 114.896 114.554 0.101 0.000 2.937 277 T HA 0.151 4.500 4.350 -0.002 0.000 0.316 277 T C -2.048 172.637 174.700 -0.026 0.000 1.079 277 T CA -1.045 61.083 62.100 0.047 0.000 1.131 277 T CB 0.176 69.064 68.868 0.032 0.000 1.000 277 T HN 0.529 nan 8.240 nan 0.000 0.549 278 P HA -0.094 nan 4.420 nan 0.000 0.216 278 P C 1.745 178.972 177.300 -0.121 0.000 1.150 278 P CA 1.625 64.605 63.100 -0.200 0.000 0.843 278 P CB -0.281 31.349 31.700 -0.117 0.000 0.787 279 A N -0.805 121.986 122.820 -0.048 0.000 1.908 279 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 279 A C 2.359 179.910 177.584 -0.055 0.000 1.181 279 A CA 2.326 54.342 52.037 -0.035 0.000 0.627 279 A CB -1.532 17.461 19.000 -0.013 0.000 0.818 279 A HN 0.136 nan 8.150 nan 0.000 0.445 280 S N -0.707 114.968 115.700 -0.042 0.000 2.406 280 S HA -0.069 4.400 4.470 -0.002 0.000 0.228 280 S C 1.852 176.391 174.600 -0.100 0.000 1.020 280 S CA 1.186 59.364 58.200 -0.037 0.000 0.965 280 S CB -0.286 62.932 63.200 0.030 0.000 0.798 280 S HN 0.347 nan 8.310 nan 0.000 0.488 281 V N 1.938 121.771 119.914 -0.136 0.000 2.307 281 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 281 V C 2.647 178.605 176.094 -0.228 0.000 1.045 281 V CA 1.712 63.883 62.300 -0.216 0.000 1.024 281 V CB -1.146 30.485 31.823 -0.320 0.000 0.651 281 V HN 0.528 nan 8.190 nan 0.000 0.449 282 A N -0.483 122.228 122.820 -0.182 0.000 1.898 282 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 282 A C 2.569 180.070 177.584 -0.139 0.000 1.181 282 A CA 2.138 54.090 52.037 -0.142 0.000 0.620 282 A CB -0.793 18.155 19.000 -0.087 0.000 0.819 282 A HN 0.499 nan 8.150 nan 0.000 0.442 283 S N -0.766 114.857 115.700 -0.128 0.000 2.359 283 S HA -0.171 4.298 4.470 -0.002 0.000 0.224 283 S C 2.047 176.548 174.600 -0.166 0.000 1.035 283 S CA 2.411 60.538 58.200 -0.120 0.000 1.018 283 S CB -0.679 62.467 63.200 -0.090 0.000 0.876 283 S HN 0.586 nan 8.310 nan 0.000 0.448 284 T N 2.495 116.906 114.554 -0.238 0.000 2.821 284 T HA 0.084 4.433 4.350 -0.002 0.000 0.267 284 T C 1.764 176.263 174.700 -0.336 0.000 1.046 284 T CA 1.297 63.181 62.100 -0.362 0.000 1.139 284 T CB -0.364 68.070 68.868 -0.723 0.000 0.871 284 T HN 0.298 nan 8.240 nan 0.000 0.454 285 L N 0.426 121.476 121.223 -0.289 0.000 2.017 285 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 285 L C 2.667 179.423 176.870 -0.189 0.000 1.073 285 L CA 1.221 55.919 54.840 -0.237 0.000 0.745 285 L CB -0.328 41.616 42.059 -0.192 0.000 0.894 285 L HN 0.121 nan 8.230 nan 0.000 0.432 286 K N 0.224 120.530 120.400 -0.157 0.000 2.057 286 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 286 K C 1.999 178.518 176.600 -0.134 0.000 1.050 286 K CA 1.482 57.694 56.287 -0.125 0.000 0.935 286 K CB -0.349 32.090 32.500 -0.101 0.000 0.715 286 K HN 0.247 nan 8.250 nan 0.000 0.439 287 A N 0.777 123.506 122.820 -0.152 0.000 1.902 287 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 287 A C 2.242 179.725 177.584 -0.167 0.000 1.181 287 A CA 1.469 53.415 52.037 -0.151 0.000 0.623 287 A CB -0.733 18.183 19.000 -0.139 0.000 0.818 287 A HN 0.363 nan 8.150 nan 0.000 0.443 288 L N -0.569 120.524 121.223 -0.215 0.000 2.012 288 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 288 L C 2.692 179.410 176.870 -0.252 0.000 1.073 288 L CA 2.353 57.015 54.840 -0.296 0.000 0.748 288 L CB -0.411 41.425 42.059 -0.372 0.000 0.891 288 L HN 0.679 nan 8.230 nan 0.000 0.431 289 E N 0.247 120.334 120.200 -0.188 0.000 2.058 289 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 289 E C 2.219 178.769 176.600 -0.083 0.000 0.997 289 E CA 1.736 58.060 56.400 -0.128 0.000 0.801 289 E CB -0.139 29.501 29.700 -0.100 0.000 0.746 289 E HN 0.567 nan 8.360 nan 0.000 0.450 290 I N 0.840 121.363 120.570 -0.078 0.000 2.226 290 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 290 I C 2.424 178.553 176.117 0.021 0.000 1.100 290 I CA 0.879 62.163 61.300 -0.027 0.000 1.374 290 I CB -0.209 37.749 38.000 -0.069 0.000 1.057 290 I HN 0.216 nan 8.210 nan 0.000 0.413 291 I N 0.313 120.862 120.570 -0.035 0.000 2.264 291 I HA -0.325 3.844 4.170 -0.002 0.000 0.248 291 I C 2.508 178.656 176.117 0.052 0.000 1.111 291 I CA 1.566 62.880 61.300 0.024 0.000 1.382 291 I CB -0.354 37.639 38.000 -0.012 0.000 1.060 291 I HN 0.373 nan 8.210 nan 0.000 0.418 292 Q N 0.226 120.023 119.800 -0.006 0.000 2.089 292 Q HA -0.071 4.268 4.340 -0.002 0.000 0.195 292 Q C 1.705 177.716 176.000 0.017 0.000 0.963 292 Q CA 1.014 56.824 55.803 0.012 0.000 0.834 292 Q CB -0.040 28.687 28.738 -0.018 0.000 0.906 292 Q HN 0.448 nan 8.270 nan 0.000 0.452 293 N N 0.835 119.542 118.700 0.012 0.000 2.515 293 N HA -0.024 4.715 4.740 -0.002 0.000 0.185 293 N C -0.466 175.060 175.510 0.027 0.000 1.109 293 N CA 0.671 53.731 53.050 0.016 0.000 0.903 293 N CB 0.385 38.875 38.487 0.005 0.000 0.969 293 N HN 0.280 nan 8.380 nan 0.000 0.450 294 E N 0.554 120.789 120.200 0.058 0.000 2.675 294 E HA 0.140 4.489 4.350 -0.002 0.000 0.236 294 E C -1.909 174.708 176.600 0.028 0.000 1.059 294 E CA -1.482 54.941 56.400 0.037 0.000 0.775 294 E CB 1.700 31.453 29.700 0.088 0.000 1.356 294 E HN 0.078 nan 8.360 nan 0.000 0.403 295 P HA -0.164 nan 4.420 nan 0.000 0.228 295 P C 0.440 177.728 177.300 -0.019 0.000 1.151 295 P CA 0.908 64.016 63.100 0.014 0.000 0.770 295 P CB 0.474 32.181 31.700 0.012 0.000 0.786 296 E N -0.653 119.465 120.200 -0.136 0.000 2.160 296 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 296 E C 2.103 178.607 176.600 -0.161 0.000 0.991 296 E CA 1.147 57.435 56.400 -0.186 0.000 0.810 296 E CB -0.848 28.672 29.700 -0.300 0.000 0.742 296 E HN 0.507 nan 8.360 nan 0.000 0.466 297 H N 0.261 119.354 119.070 0.039 0.000 2.276 297 H HA -0.029 4.526 4.556 -0.002 0.000 0.301 297 H C 2.332 177.708 175.328 0.081 0.000 1.073 297 H CA 1.342 57.416 56.048 0.044 0.000 1.311 297 H CB -0.486 29.294 29.762 0.030 0.000 1.379 297 H HN 0.175 nan 8.280 nan 0.000 0.494 298 I N 0.864 121.575 120.570 0.235 0.000 2.264 298 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 298 I C 2.678 178.975 176.117 0.300 0.000 1.111 298 I CA 1.224 62.676 61.300 0.253 0.000 1.382 298 I CB -0.271 37.875 38.000 0.244 0.000 1.060 298 I HN 0.310 nan 8.210 nan 0.000 0.418 299 E N 1.298 121.621 120.200 0.204 0.000 2.031 299 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 299 E C 2.255 178.974 176.600 0.199 0.000 0.994 299 E CA 1.122 57.637 56.400 0.191 0.000 0.800 299 E CB 0.117 29.875 29.700 0.098 0.000 0.752 299 E HN 0.177 nan 8.360 nan 0.000 0.447 300 K N 0.669 121.148 120.400 0.133 0.000 2.063 300 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 300 K C 2.298 178.984 176.600 0.144 0.000 1.048 300 K CA 0.823 57.176 56.287 0.111 0.000 0.928 300 K CB -0.531 32.007 32.500 0.063 0.000 0.713 300 K HN 0.193 nan 8.250 nan 0.000 0.442 301 L N -0.199 121.101 121.223 0.129 0.000 2.012 301 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 301 L C 1.951 178.810 176.870 -0.018 0.000 1.073 301 L CA 1.825 56.686 54.840 0.035 0.000 0.748 301 L CB -0.713 41.319 42.059 -0.045 0.000 0.891 301 L HN 0.212 nan 8.230 nan 0.000 0.431 302 W N 0.086 121.459 121.300 0.121 0.000 2.467 302 W HA -0.067 4.592 4.660 -0.001 0.000 0.275 302 W C 2.490 179.098 176.519 0.148 0.000 1.239 302 W CA 0.900 58.314 57.345 0.116 0.000 1.266 302 W CB -0.041 29.470 29.460 0.084 0.000 1.112 302 W HN 0.071 nan 8.180 nan 0.000 0.576 303 K N -0.089 120.521 120.400 0.351 0.000 2.103 303 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 303 K C 1.661 178.495 176.600 0.390 0.000 1.052 303 K CA 1.104 57.591 56.287 0.334 0.000 0.945 303 K CB -0.282 32.387 32.500 0.282 0.000 0.722 303 K HN 0.072 nan 8.250 nan 0.000 0.443 304 N N 0.306 119.221 118.700 0.358 0.000 2.171 304 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 304 N C 1.736 177.441 175.510 0.326 0.000 1.021 304 N CA 1.325 54.625 53.050 0.416 0.000 0.854 304 N CB -0.426 38.270 38.487 0.349 0.000 0.994 304 N HN 0.097 nan 8.380 nan 0.000 0.426 305 T N 1.653 116.328 114.554 0.201 0.000 2.708 305 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 305 T C 1.144 175.957 174.700 0.187 0.000 1.037 305 T CA 1.229 63.401 62.100 0.120 0.000 1.146 305 T CB -0.263 68.528 68.868 -0.128 0.000 0.865 305 T HN 0.187 nan 8.240 nan 0.000 0.435 306 D N -0.041 120.517 120.400 0.265 0.000 2.117 306 D HA -0.067 4.572 4.640 -0.002 0.000 0.197 306 D C 1.746 178.151 176.300 0.176 0.000 0.987 306 D CA 0.929 55.070 54.000 0.236 0.000 0.829 306 D CB -0.436 40.521 40.800 0.262 0.000 0.961 306 D HN 0.407 nan 8.370 nan 0.000 0.460 307 Y N 1.626 121.963 120.300 0.062 0.000 2.145 307 Y HA -0.144 4.405 4.550 -0.002 0.000 0.286 307 Y C 2.249 178.126 175.900 -0.038 0.000 1.145 307 Y CA 1.698 59.765 58.100 -0.056 0.000 1.148 307 Y CB -0.483 37.840 38.460 -0.228 0.000 0.981 307 Y HN -0.056 nan 8.280 nan 0.000 0.507 308 A N 0.322 123.122 122.820 -0.033 0.000 1.898 308 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 308 A C 2.326 179.808 177.584 -0.170 0.000 1.181 308 A CA 1.829 53.784 52.037 -0.137 0.000 0.620 308 A CB -0.771 18.299 19.000 0.117 0.000 0.819 308 A HN 0.514 nan 8.150 nan 0.000 0.442 309 K N -0.291 120.077 120.400 -0.054 0.000 2.057 309 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 309 K C 2.136 178.696 176.600 -0.066 0.000 1.049 309 K CA 1.253 57.514 56.287 -0.043 0.000 0.931 309 K CB -0.314 32.209 32.500 0.037 0.000 0.714 309 K HN 0.368 nan 8.250 nan 0.000 0.440 310 A N 0.712 123.485 122.820 -0.078 0.000 1.873 310 A HA -0.196 4.123 4.320 -0.002 0.000 0.215 310 A C 2.075 179.578 177.584 -0.135 0.000 1.186 310 A CA 1.543 53.529 52.037 -0.085 0.000 0.616 310 A CB -0.642 18.316 19.000 -0.069 0.000 0.823 310 A HN 0.402 nan 8.150 nan 0.000 0.442 311 Q N -0.159 119.491 119.800 -0.251 0.000 2.096 311 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 311 Q C 1.892 177.883 176.000 -0.016 0.000 0.982 311 Q CA 1.641 57.310 55.803 -0.223 0.000 0.850 311 Q CB -0.459 28.007 28.738 -0.453 0.000 0.901 311 Q HN 0.688 nan 8.270 nan 0.000 0.422 312 L N -0.770 120.398 121.223 -0.093 0.000 2.056 312 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 312 L C 2.145 179.095 176.870 0.134 0.000 1.078 312 L CA 0.800 55.643 54.840 0.006 0.000 0.749 312 L CB -0.356 41.565 42.059 -0.231 0.000 0.901 312 L HN 0.267 nan 8.230 nan 0.000 0.433 313 L N -0.626 120.613 121.223 0.026 0.000 2.141 313 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 313 L C 2.001 178.858 176.870 -0.021 0.000 1.094 313 L CA 0.814 55.665 54.840 0.018 0.000 0.763 313 L CB -0.523 41.536 42.059 -0.001 0.000 0.908 313 L HN 0.270 nan 8.230 nan 0.000 0.437 314 D N -0.915 119.450 120.400 -0.057 0.000 2.224 314 D HA -0.136 4.503 4.640 -0.002 0.000 0.205 314 D C 1.675 177.839 176.300 -0.227 0.000 0.965 314 D CA 1.178 55.089 54.000 -0.149 0.000 0.852 314 D CB -0.075 40.600 40.800 -0.208 0.000 0.947 314 D HN 0.422 nan 8.370 nan 0.000 0.494 315 H N -0.965 118.040 119.070 -0.109 0.000 2.547 315 H HA 0.260 4.815 4.556 -0.002 0.000 0.266 315 H C 1.447 176.546 175.328 -0.382 0.000 0.988 315 H CA 0.596 56.519 56.048 -0.209 0.000 1.147 315 H CB 0.363 30.030 29.762 -0.157 0.000 1.365 315 H HN 0.174 nan 8.280 nan 0.000 0.589 316 G N -0.180 108.518 108.800 -0.171 0.000 2.176 316 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.253 316 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.253 316 G C -0.007 174.767 174.900 -0.210 0.000 0.979 316 G CA -0.221 44.760 45.100 -0.198 0.000 0.641 316 G HN 0.215 nan 8.290 nan 0.000 0.530 317 F N 1.399 121.288 119.950 -0.102 0.000 2.518 317 F HA 0.408 4.934 4.527 -0.002 0.000 0.359 317 F C 0.919 176.691 175.800 -0.046 0.000 1.118 317 F CA -0.089 57.829 58.000 -0.137 0.000 1.287 317 F CB 0.703 39.547 39.000 -0.259 0.000 1.132 317 F HN 0.063 nan 8.300 nan 0.000 0.587 318 D N 4.160 124.697 120.400 0.228 0.000 2.441 318 D HA 0.174 4.813 4.640 -0.002 0.000 0.221 318 D C -0.699 175.760 176.300 0.265 0.000 1.156 318 D CA -0.242 53.886 54.000 0.213 0.000 0.896 318 D CB 0.161 41.090 40.800 0.214 0.000 1.028 318 D HN 0.168 nan 8.370 nan 0.000 0.509 319 L N 2.701 124.030 121.223 0.176 0.000 2.418 319 L HA 0.512 4.851 4.340 -0.002 0.000 0.265 319 L C 1.480 178.469 176.870 0.199 0.000 1.143 319 L CA -0.412 54.497 54.840 0.116 0.000 0.809 319 L CB 1.113 43.201 42.059 0.048 0.000 1.124 319 L HN 0.432 nan 8.230 nan 0.000 0.456 320 G N 0.893 109.761 108.800 0.114 0.000 2.580 320 G HA2 0.364 4.323 3.960 -0.002 0.000 0.278 320 G HA3 0.364 4.323 3.960 -0.002 0.000 0.278 320 G C 0.213 175.205 174.900 0.153 0.000 1.212 320 G CA -0.116 45.119 45.100 0.225 0.000 0.939 320 G HN 0.786 nan 8.290 nan 0.000 0.513 321 A N 0.229 123.148 122.820 0.165 0.000 2.900 321 A HA 0.407 4.726 4.320 -0.002 0.000 0.246 321 A C 1.137 178.791 177.584 0.117 0.000 1.725 321 A CA 0.414 52.528 52.037 0.128 0.000 1.400 321 A CB -1.147 17.927 19.000 0.123 0.000 0.973 321 A HN 0.688 nan 8.150 nan 0.000 0.635 322 T N -0.327 114.288 114.554 0.101 0.000 2.913 322 T HA 0.290 4.639 4.350 -0.002 0.000 0.297 322 T C 0.410 175.186 174.700 0.127 0.000 1.029 322 T CA 0.072 62.232 62.100 0.100 0.000 1.104 322 T CB 0.374 69.282 68.868 0.067 0.000 0.964 322 T HN 0.578 nan 8.240 nan 0.000 0.532 323 E N 1.889 122.177 120.200 0.148 0.000 3.191 323 E HA 0.259 4.608 4.350 -0.002 0.000 0.192 323 E C -0.471 176.301 176.600 0.288 0.000 0.972 323 E CA -0.438 56.082 56.400 0.201 0.000 1.266 323 E CB 0.711 30.510 29.700 0.165 0.000 1.076 323 E HN 0.683 nan 8.360 nan 0.000 0.462 324 S N -1.515 114.290 115.700 0.175 0.000 2.752 324 S HA 0.414 4.883 4.470 -0.002 0.000 0.284 324 S C -2.650 171.816 174.600 -0.224 0.000 1.189 324 S CA -1.182 57.014 58.200 -0.005 0.000 0.835 324 S CB 1.473 64.642 63.200 -0.052 0.000 1.192 324 S HN -0.239 nan 8.310 nan 0.000 0.506 325 P HA 0.328 nan 4.420 nan 0.000 0.247 325 P C -0.506 176.774 177.300 -0.033 0.000 1.225 325 P CA 0.542 63.472 63.100 -0.283 0.000 0.768 325 P CB -0.287 31.202 31.700 -0.352 0.000 1.020 326 I N 0.666 121.216 120.570 -0.033 0.000 2.287 326 I HA 0.129 4.298 4.170 -0.002 0.000 0.290 326 I C 0.050 176.188 176.117 0.035 0.000 1.069 326 I CA -0.387 60.933 61.300 0.032 0.000 1.237 326 I CB 0.556 38.546 38.000 -0.016 0.000 1.418 326 I HN -0.252 nan 8.210 nan 0.000 0.481 327 L N 9.074 130.348 121.223 0.085 0.000 2.287 327 L HA 0.388 4.727 4.340 -0.002 0.000 0.280 327 L C -2.223 174.644 176.870 -0.004 0.000 1.055 327 L CA -1.748 53.123 54.840 0.052 0.000 0.863 327 L CB 0.523 42.637 42.059 0.092 0.000 1.245 327 L HN 0.310 nan 8.230 nan 0.000 0.432 328 P HA 0.218 nan 4.420 nan 0.000 0.286 328 P C -0.409 176.723 177.300 -0.280 0.000 1.321 328 P CA -0.059 62.911 63.100 -0.216 0.000 0.790 328 P CB 0.918 32.425 31.700 -0.322 0.000 0.897 329 I N 4.893 125.338 120.570 -0.208 0.000 2.291 329 I HA 0.209 4.378 4.170 -0.002 0.000 0.290 329 I C 0.692 176.795 176.117 -0.023 0.000 1.050 329 I CA -0.818 60.409 61.300 -0.121 0.000 1.245 329 I CB -0.009 37.882 38.000 -0.182 0.000 1.405 329 I HN 0.147 nan 8.210 nan 0.000 0.478 330 F N 6.198 126.218 119.950 0.116 0.000 2.518 330 F HA 0.156 4.682 4.527 -0.002 0.000 0.359 330 F C 1.236 177.148 175.800 0.186 0.000 1.118 330 F CA 0.486 58.557 58.000 0.118 0.000 1.287 330 F CB 0.584 39.635 39.000 0.084 0.000 1.132 330 F HN 0.384 nan 8.300 nan 0.000 0.587 331 I N 0.586 121.362 120.570 0.343 0.000 4.398 331 I HA 0.093 4.262 4.170 -0.002 0.000 0.310 331 I C 0.387 176.575 176.117 0.120 0.000 1.232 331 I CA -0.141 61.273 61.300 0.190 0.000 1.312 331 I CB 0.101 38.126 38.000 0.042 0.000 1.347 331 I HN 0.444 nan 8.210 nan 0.000 0.454 332 R N 1.663 122.242 120.500 0.130 0.000 3.332 332 R HA -0.137 4.202 4.340 -0.002 0.000 0.263 332 R C -0.220 176.091 176.300 0.017 0.000 1.053 332 R CA 0.646 56.782 56.100 0.061 0.000 0.705 332 R CB -2.078 28.238 30.300 0.027 0.000 1.166 332 R HN 0.363 nan 8.270 nan 0.000 0.427 333 S N -0.873 114.828 115.700 0.002 0.000 2.546 333 S HA 0.209 4.678 4.470 -0.002 0.000 0.303 333 S C 0.528 175.103 174.600 -0.042 0.000 1.067 333 S CA -0.818 57.372 58.200 -0.017 0.000 0.944 333 S CB 0.882 64.066 63.200 -0.027 0.000 1.155 333 S HN 0.248 nan 8.310 nan 0.000 0.449 334 N N 3.300 121.980 118.700 -0.033 0.000 2.043 334 N HA -0.139 4.600 4.740 -0.002 0.000 0.193 334 N C 1.635 177.138 175.510 -0.012 0.000 1.037 334 N CA 1.797 54.795 53.050 -0.086 0.000 0.851 334 N CB -0.323 38.180 38.487 0.028 0.000 1.027 334 N HN 0.909 nan 8.380 nan 0.000 0.422 335 E N 1.138 121.412 120.200 0.122 0.000 2.058 335 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 335 E C 1.900 178.601 176.600 0.168 0.000 0.997 335 E CA 1.233 57.759 56.400 0.210 0.000 0.801 335 E CB 0.021 29.788 29.700 0.111 0.000 0.746 335 E HN 0.222 nan 8.360 nan 0.000 0.450 336 K N -0.405 120.021 120.400 0.042 0.000 2.097 336 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 336 K C 2.094 178.709 176.600 0.024 0.000 1.050 336 K CA 1.756 58.050 56.287 0.010 0.000 0.938 336 K CB -0.043 32.406 32.500 -0.085 0.000 0.718 336 K HN 0.093 nan 8.250 nan 0.000 0.442 337 T N 0.628 115.141 114.554 -0.069 0.000 2.720 337 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 337 T C 1.430 176.063 174.700 -0.113 0.000 1.037 337 T CA 1.459 63.468 62.100 -0.152 0.000 1.144 337 T CB -0.298 68.405 68.868 -0.276 0.000 0.864 337 T HN 0.119 nan 8.240 nan 0.000 0.444 338 F N -0.430 119.529 119.950 0.015 0.000 2.146 338 F HA 0.066 4.592 4.527 -0.001 0.000 0.298 338 F C 2.132 177.934 175.800 0.003 0.000 1.096 338 F CA 0.082 58.069 58.000 -0.021 0.000 1.275 338 F CB -0.842 38.165 39.000 0.012 0.000 1.008 338 F HN 0.224 nan 8.300 nan 0.000 0.480 339 W N 0.421 121.776 121.300 0.092 0.000 2.355 339 W HA -0.183 4.476 4.660 -0.002 0.000 0.309 339 W C 2.312 178.804 176.519 -0.044 0.000 1.206 339 W CA 1.962 59.313 57.345 0.010 0.000 1.284 339 W CB -0.461 28.993 29.460 -0.010 0.000 1.145 339 W HN -0.238 nan 8.180 nan 0.000 0.502 340 V N 0.186 120.214 119.914 0.189 0.000 2.295 340 V HA -0.366 3.753 4.120 -0.002 0.000 0.246 340 V C 2.194 178.237 176.094 -0.086 0.000 1.049 340 V CA 2.465 64.777 62.300 0.021 0.000 1.024 340 V CB -1.489 30.272 31.823 -0.104 0.000 0.648 340 V HN 0.204 nan 8.190 nan 0.000 0.447 341 T N -0.324 114.178 114.554 -0.087 0.000 2.652 341 T HA -0.260 4.089 4.350 -0.002 0.000 0.267 341 T C 2.027 176.605 174.700 -0.203 0.000 1.039 341 T CA 1.995 64.008 62.100 -0.144 0.000 1.153 341 T CB -0.260 68.512 68.868 -0.160 0.000 0.863 341 T HN 0.291 nan 8.240 nan 0.000 0.428 342 K N 0.923 121.193 120.400 -0.217 0.000 2.057 342 K HA 0.066 4.385 4.320 -0.002 0.000 0.206 342 K C 2.187 178.605 176.600 -0.302 0.000 1.050 342 K CA 1.217 57.350 56.287 -0.257 0.000 0.935 342 K CB -0.430 31.920 32.500 -0.250 0.000 0.715 342 K HN 0.159 nan 8.250 nan 0.000 0.439 343 M N 0.202 119.541 119.600 -0.434 0.000 2.159 343 M HA -0.086 4.393 4.480 -0.002 0.000 0.263 343 M C 2.152 178.321 176.300 -0.219 0.000 1.063 343 M CA 1.397 56.431 55.300 -0.444 0.000 1.110 343 M CB -0.827 31.339 32.600 -0.725 0.000 1.374 343 M HN 0.142 nan 8.290 nan 0.000 0.411 344 L N -0.208 120.923 121.223 -0.153 0.000 2.093 344 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 344 L C 2.670 179.506 176.870 -0.057 0.000 1.085 344 L CA 1.112 55.916 54.840 -0.060 0.000 0.755 344 L CB -0.577 41.472 42.059 -0.016 0.000 0.904 344 L HN 0.294 nan 8.230 nan 0.000 0.435 345 Q N 0.431 120.164 119.800 -0.113 0.000 2.084 345 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 345 Q C 1.661 177.628 176.000 -0.056 0.000 0.978 345 Q CA 1.952 57.697 55.803 -0.097 0.000 0.844 345 Q CB -0.210 28.424 28.738 -0.173 0.000 0.898 345 Q HN 0.373 nan 8.270 nan 0.000 0.426 346 D N 0.067 120.412 120.400 -0.091 0.000 2.178 346 D HA -0.112 4.527 4.640 -0.002 0.000 0.202 346 D C 0.616 176.894 176.300 -0.037 0.000 0.974 346 D CA 1.182 55.140 54.000 -0.070 0.000 0.841 346 D CB -0.220 40.514 40.800 -0.110 0.000 0.953 346 D HN 0.335 nan 8.370 nan 0.000 0.478 347 D N -0.786 119.594 120.400 -0.034 0.000 2.336 347 D HA 0.138 4.777 4.640 -0.002 0.000 0.228 347 D C 1.001 177.318 176.300 0.029 0.000 1.120 347 D CA 0.228 54.227 54.000 -0.002 0.000 0.839 347 D CB -0.102 40.696 40.800 -0.003 0.000 0.932 347 D HN 0.206 nan 8.370 nan 0.000 0.509 348 G N 0.033 108.856 108.800 0.038 0.000 2.147 348 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.244 348 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.244 348 G C 0.060 175.031 174.900 0.117 0.000 1.005 348 G CA 0.375 45.518 45.100 0.073 0.000 0.713 348 G HN 0.280 nan 8.290 nan 0.000 0.515 349 V N 0.309 120.293 119.914 0.116 0.000 2.483 349 V HA 0.632 4.751 4.120 -0.002 0.000 0.297 349 V C -0.451 175.759 176.094 0.193 0.000 1.027 349 V CA -0.993 61.416 62.300 0.183 0.000 0.855 349 V CB 1.715 33.623 31.823 0.142 0.000 0.995 349 V HN 0.340 nan 8.190 nan 0.000 0.424 350 F N 7.039 127.051 119.950 0.103 0.000 2.371 350 F HA 0.713 5.239 4.527 -0.002 0.000 0.363 350 F C -0.015 175.824 175.800 0.065 0.000 1.122 350 F CA -0.540 57.490 58.000 0.051 0.000 1.129 350 F CB 1.217 40.227 39.000 0.016 0.000 1.173 350 F HN 0.394 nan 8.300 nan 0.000 0.489 351 V N 3.140 123.071 119.914 0.028 0.000 3.040 351 V HA 0.622 4.741 4.120 -0.002 0.000 0.312 351 V C -0.995 175.060 176.094 -0.065 0.000 1.115 351 V CA -1.061 61.295 62.300 0.094 0.000 0.998 351 V CB 2.013 33.903 31.823 0.110 0.000 1.042 351 V HN 0.634 nan 8.190 nan 0.000 0.433 352 N N 3.450 122.171 118.700 0.036 0.000 2.426 352 N HA 0.563 5.302 4.740 -0.002 0.000 0.275 352 N C -2.806 172.684 175.510 -0.034 0.000 1.019 352 N CA -1.328 51.721 53.050 -0.001 0.000 0.941 352 N CB 1.882 40.416 38.487 0.078 0.000 1.123 352 N HN 0.659 nan 8.380 nan 0.000 0.486 353 P HA 0.256 nan 4.420 nan 0.000 0.288 353 P C -0.799 176.472 177.300 -0.048 0.000 1.267 353 P CA -0.463 62.577 63.100 -0.100 0.000 0.815 353 P CB 1.516 33.108 31.700 -0.181 0.000 0.989 354 V N 4.204 124.072 119.914 -0.077 0.000 2.380 354 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 354 V C 0.685 176.733 176.094 -0.077 0.000 1.015 354 V CA -0.448 61.828 62.300 -0.039 0.000 0.834 354 V CB 1.451 33.255 31.823 -0.032 0.000 1.009 354 V HN 0.543 nan 8.190 nan 0.000 0.428 355 V N 1.889 121.764 119.914 -0.066 0.000 3.119 355 V HA 0.750 4.869 4.120 -0.002 0.000 0.311 355 V C 0.091 176.193 176.094 0.013 0.000 1.259 355 V CA -0.867 61.378 62.300 -0.093 0.000 1.067 355 V CB 1.930 33.576 31.823 -0.294 0.000 1.123 355 V HN 0.545 nan 8.190 nan 0.000 0.463 356 S N 2.075 117.795 115.700 0.033 0.000 2.576 356 S HA 0.409 4.878 4.470 -0.002 0.000 0.276 356 S C -1.669 173.005 174.600 0.123 0.000 1.339 356 S CA -0.159 58.084 58.200 0.072 0.000 1.039 356 S CB 0.726 63.968 63.200 0.069 0.000 0.902 356 S HN 0.922 nan 8.310 nan 0.000 0.516 357 P HA 0.249 nan 4.420 nan 0.000 0.253 357 P C 0.454 177.788 177.300 0.057 0.000 1.459 357 P CA 0.003 63.150 63.100 0.079 0.000 0.908 357 P CB -0.072 31.679 31.700 0.084 0.000 1.470 358 A N 0.398 123.252 122.820 0.056 0.000 2.016 358 A HA 0.216 4.535 4.320 -0.002 0.000 0.217 358 A C 1.135 178.734 177.584 0.025 0.000 1.162 358 A CA 1.209 53.267 52.037 0.036 0.000 0.662 358 A CB -0.278 18.746 19.000 0.039 0.000 0.812 358 A HN 0.251 nan 8.150 nan 0.000 0.450 359 V N -5.034 114.898 119.914 0.030 0.000 3.120 359 V HA 0.551 4.670 4.120 -0.002 0.000 0.303 359 V C -3.305 172.808 176.094 0.032 0.000 1.238 359 V CA -2.572 59.745 62.300 0.029 0.000 1.008 359 V CB 1.842 33.689 31.823 0.041 0.000 1.064 359 V HN 0.068 nan 8.190 nan 0.000 0.434 360 P HA 0.187 nan 4.420 nan 0.000 0.269 360 P C 0.913 178.229 177.300 0.026 0.000 1.209 360 P CA 0.681 63.796 63.100 0.024 0.000 0.776 360 P CB 1.296 33.005 31.700 0.015 0.000 0.876 361 A N 3.100 125.933 122.820 0.021 0.000 1.997 361 A HA -0.240 4.079 4.320 -0.002 0.000 0.221 361 A C 1.731 179.325 177.584 0.017 0.000 1.172 361 A CA 1.945 53.992 52.037 0.016 0.000 0.645 361 A CB -1.061 17.948 19.000 0.015 0.000 0.813 361 A HN 0.596 nan 8.150 nan 0.000 0.454 362 E N -0.109 120.096 120.200 0.008 0.000 2.427 362 E HA -0.013 4.336 4.350 -0.002 0.000 0.196 362 E C 1.140 177.738 176.600 -0.004 0.000 1.028 362 E CA 0.898 57.293 56.400 -0.009 0.000 0.864 362 E CB 0.017 29.697 29.700 -0.034 0.000 0.813 362 E HN 0.763 nan 8.360 nan 0.000 0.514 363 E N 0.541 120.772 120.200 0.052 0.000 2.558 363 E HA 0.088 4.437 4.350 -0.002 0.000 0.205 363 E C -0.390 176.378 176.600 0.280 0.000 1.006 363 E CA -0.158 56.342 56.400 0.168 0.000 0.961 363 E CB 0.597 30.377 29.700 0.133 0.000 1.044 363 E HN 0.113 nan 8.360 nan 0.000 0.465 364 S N 1.824 117.624 115.700 0.167 0.000 2.565 364 S HA 0.437 4.906 4.470 -0.002 0.000 0.276 364 S C 0.120 174.796 174.600 0.126 0.000 1.326 364 S CA -0.571 57.681 58.200 0.087 0.000 1.045 364 S CB 0.944 64.138 63.200 -0.011 0.000 0.918 364 S HN 0.220 nan 8.310 nan 0.000 0.505 365 L N -0.085 121.143 121.223 0.007 0.000 2.801 365 L HA 0.705 5.044 4.340 -0.002 0.000 0.264 365 L C -1.001 175.828 176.870 -0.068 0.000 1.086 365 L CA -1.265 53.550 54.840 -0.042 0.000 0.920 365 L CB 0.755 42.651 42.059 -0.273 0.000 1.529 365 L HN 0.885 nan 8.230 nan 0.000 0.399 366 I N -0.790 119.756 120.570 -0.040 0.000 2.441 366 I HA 0.624 4.793 4.170 -0.002 0.000 0.295 366 I C -0.238 175.871 176.117 -0.013 0.000 0.994 366 I CA -0.735 60.556 61.300 -0.015 0.000 1.144 366 I CB 1.886 39.910 38.000 0.041 0.000 1.314 366 I HN 0.545 nan 8.210 nan 0.000 0.445 367 R N 4.787 125.295 120.500 0.013 0.000 2.207 367 R HA 0.387 4.726 4.340 -0.002 0.000 0.334 367 R C -1.435 174.943 176.300 0.130 0.000 1.013 367 R CA -0.491 55.634 56.100 0.041 0.000 0.858 367 R CB 1.415 31.732 30.300 0.027 0.000 1.094 367 R HN 0.616 nan 8.270 nan 0.000 0.457 368 F N 1.987 121.921 119.950 -0.026 0.000 2.385 368 F HA 0.282 4.808 4.527 -0.002 0.000 0.360 368 F C -0.476 175.375 175.800 0.085 0.000 1.122 368 F CA -0.178 57.829 58.000 0.012 0.000 1.090 368 F CB 1.301 40.226 39.000 -0.125 0.000 1.150 368 F HN 0.301 nan 8.300 nan 0.000 0.472 369 S N 6.283 121.932 115.700 -0.086 0.000 2.482 369 S HA 0.604 5.073 4.470 -0.002 0.000 0.303 369 S C -0.952 173.674 174.600 0.043 0.000 1.091 369 S CA -0.730 57.492 58.200 0.037 0.000 1.057 369 S CB 1.486 64.726 63.200 0.067 0.000 1.031 369 S HN 0.369 nan 8.310 nan 0.000 0.485 370 L N 2.975 124.294 121.223 0.159 0.000 2.379 370 L HA 0.583 4.922 4.340 -0.002 0.000 0.269 370 L C -0.081 176.918 176.870 0.214 0.000 1.084 370 L CA 0.011 54.999 54.840 0.247 0.000 0.802 370 L CB 0.842 43.034 42.059 0.222 0.000 1.175 370 L HN 0.635 nan 8.230 nan 0.000 0.448 371 M N 0.574 120.314 119.600 0.233 0.000 2.530 371 M HA 0.411 4.890 4.480 -0.002 0.000 0.307 371 M C 0.879 177.177 176.300 -0.004 0.000 1.161 371 M CA -0.554 54.712 55.300 -0.057 0.000 0.903 371 M CB 2.160 34.484 32.600 -0.459 0.000 1.711 371 M HN 0.681 nan 8.290 nan 0.000 0.451 372 A N 0.485 123.309 122.820 0.006 0.000 1.940 372 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 372 A C 1.860 179.455 177.584 0.019 0.000 1.176 372 A CA 2.457 54.525 52.037 0.051 0.000 0.631 372 A CB -1.160 17.900 19.000 0.099 0.000 0.814 372 A HN 0.945 nan 8.150 nan 0.000 0.446 373 T N -3.117 111.395 114.554 -0.069 0.000 3.113 373 T HA 0.005 4.354 4.350 -0.002 0.000 0.263 373 T C 0.775 175.422 174.700 -0.088 0.000 1.143 373 T CA 0.179 62.223 62.100 -0.093 0.000 1.090 373 T CB -0.512 68.269 68.868 -0.144 0.000 0.922 373 T HN 0.484 nan 8.240 nan 0.000 0.521 374 H N 2.879 121.927 119.070 -0.037 0.000 2.771 374 H HA 0.326 4.881 4.556 -0.002 0.000 0.364 374 H C 0.925 176.279 175.328 0.043 0.000 1.133 374 H CA 0.626 56.670 56.048 -0.007 0.000 1.423 374 H CB 0.813 30.602 29.762 0.046 0.000 1.425 374 H HN 0.460 nan 8.280 nan 0.000 0.606 375 T N -0.480 114.220 114.554 0.244 0.000 2.940 375 T HA 0.168 4.517 4.350 -0.002 0.000 0.288 375 T C 1.050 175.915 174.700 0.275 0.000 1.033 375 T CA -0.797 61.378 62.100 0.126 0.000 1.033 375 T CB 0.805 69.721 68.868 0.079 0.000 1.079 375 T HN 0.319 nan 8.240 nan 0.000 0.496 376 Y N 0.664 121.004 120.300 0.067 0.000 2.274 376 Y HA -0.053 4.496 4.550 -0.002 0.000 0.290 376 Y C 2.140 178.140 175.900 0.166 0.000 1.145 376 Y CA 0.782 58.910 58.100 0.047 0.000 1.203 376 Y CB -0.948 37.363 38.460 -0.248 0.000 0.984 376 Y HN 0.669 nan 8.280 nan 0.000 0.533 377 D N -0.306 120.258 120.400 0.274 0.000 2.097 377 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 377 D C 2.140 178.572 176.300 0.219 0.000 0.989 377 D CA 1.256 55.381 54.000 0.208 0.000 0.827 377 D CB -0.334 40.552 40.800 0.142 0.000 0.966 377 D HN 0.409 nan 8.370 nan 0.000 0.456 378 Q N 0.027 119.977 119.800 0.251 0.000 2.096 378 Q HA -0.103 4.236 4.340 -0.002 0.000 0.204 378 Q C 2.477 178.684 176.000 0.344 0.000 0.982 378 Q CA 0.830 56.816 55.803 0.305 0.000 0.850 378 Q CB -0.047 28.900 28.738 0.348 0.000 0.901 378 Q HN 0.356 nan 8.270 nan 0.000 0.422 379 I N 0.941 121.728 120.570 0.361 0.000 2.179 379 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 379 I C 1.677 177.840 176.117 0.077 0.000 1.088 379 I CA 1.037 62.471 61.300 0.223 0.000 1.357 379 I CB -0.313 37.912 38.000 0.375 0.000 1.051 379 I HN 0.172 nan 8.210 nan 0.000 0.409 380 D N 0.579 121.081 120.400 0.170 0.000 2.097 380 D HA -0.237 4.402 4.640 -0.002 0.000 0.195 380 D C 2.017 178.336 176.300 0.032 0.000 0.989 380 D CA 1.306 55.363 54.000 0.095 0.000 0.827 380 D CB -0.275 40.625 40.800 0.167 0.000 0.966 380 D HN 0.404 nan 8.370 nan 0.000 0.456 381 E N 0.449 120.694 120.200 0.075 0.000 2.085 381 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 381 E C 1.960 178.569 176.600 0.016 0.000 0.994 381 E CA 1.108 57.544 56.400 0.059 0.000 0.801 381 E CB 0.031 29.792 29.700 0.102 0.000 0.743 381 E HN 0.169 nan 8.360 nan 0.000 0.453 382 A N 1.211 124.023 122.820 -0.014 0.000 1.858 382 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 382 A C 2.192 179.669 177.584 -0.179 0.000 1.190 382 A CA 1.434 53.415 52.037 -0.094 0.000 0.617 382 A CB -0.680 18.114 19.000 -0.344 0.000 0.827 382 A HN 0.332 nan 8.150 nan 0.000 0.443 383 I N -0.607 119.791 120.570 -0.287 0.000 2.286 383 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 383 I C 2.564 178.513 176.117 -0.280 0.000 1.115 383 I CA 1.770 62.833 61.300 -0.396 0.000 1.392 383 I CB -0.400 37.335 38.000 -0.442 0.000 1.065 383 I HN 0.544 nan 8.210 nan 0.000 0.418 384 E N 1.516 121.607 120.200 -0.181 0.000 2.077 384 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 384 E C 2.083 178.649 176.600 -0.057 0.000 0.989 384 E CA 1.350 57.681 56.400 -0.115 0.000 0.800 384 E CB 0.136 29.814 29.700 -0.038 0.000 0.746 384 E HN 0.428 nan 8.360 nan 0.000 0.452 385 K N -0.363 120.017 120.400 -0.033 0.000 2.228 385 K HA -0.017 4.302 4.320 -0.002 0.000 0.202 385 K C 2.154 178.781 176.600 0.045 0.000 1.051 385 K CA 0.949 57.244 56.287 0.013 0.000 0.960 385 K CB 0.011 32.525 32.500 0.024 0.000 0.743 385 K HN 0.236 nan 8.250 nan 0.000 0.458 386 M N 0.411 120.011 119.600 0.000 0.000 2.175 386 M HA -0.131 4.348 4.480 -0.002 0.000 0.264 386 M C 2.127 178.572 176.300 0.241 0.000 1.063 386 M CA 1.168 56.513 55.300 0.075 0.000 1.119 386 M CB -0.171 32.298 32.600 -0.219 0.000 1.377 386 M HN -0.070 nan 8.290 nan 0.000 0.415 387 V N 0.663 120.658 119.914 0.134 0.000 2.295 387 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 387 V C 2.408 178.589 176.094 0.145 0.000 1.049 387 V CA 1.764 64.128 62.300 0.107 0.000 1.024 387 V CB -0.739 31.046 31.823 -0.064 0.000 0.648 387 V HN 0.462 nan 8.190 nan 0.000 0.447 388 K N -0.030 120.438 120.400 0.114 0.000 2.032 388 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 388 K C 2.091 178.801 176.600 0.183 0.000 1.048 388 K CA 1.814 58.172 56.287 0.118 0.000 0.927 388 K CB -0.229 32.320 32.500 0.082 0.000 0.712 388 K HN 0.340 nan 8.250 nan 0.000 0.441 389 V N 0.867 120.916 119.914 0.225 0.000 2.427 389 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 389 V C 2.074 178.382 176.094 0.357 0.000 1.051 389 V CA 1.568 64.031 62.300 0.273 0.000 1.048 389 V CB -0.544 31.402 31.823 0.204 0.000 0.666 389 V HN 0.228 nan 8.190 nan 0.000 0.456 390 F N 0.386 120.442 119.950 0.177 0.000 2.293 390 F HA -0.098 4.428 4.527 -0.002 0.000 0.300 390 F C 2.254 178.110 175.800 0.093 0.000 1.086 390 F CA 1.421 59.518 58.000 0.162 0.000 1.375 390 F CB -0.306 38.810 39.000 0.194 0.000 1.045 390 F HN 0.046 nan 8.300 nan 0.000 0.516 391 K N 0.180 120.730 120.400 0.250 0.000 2.025 391 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 391 K C 2.009 178.666 176.600 0.095 0.000 1.049 391 K CA 1.265 57.631 56.287 0.131 0.000 0.933 391 K CB -0.389 32.172 32.500 0.102 0.000 0.714 391 K HN 0.237 nan 8.250 nan 0.000 0.438 392 Q N -0.039 119.850 119.800 0.148 0.000 2.181 392 Q HA -0.047 4.292 4.340 -0.002 0.000 0.205 392 Q C 0.619 176.587 176.000 -0.052 0.000 0.980 392 Q CA 0.954 56.841 55.803 0.140 0.000 0.862 392 Q CB -0.168 28.779 28.738 0.349 0.000 0.905 392 Q HN 0.279 nan 8.270 nan 0.000 0.429 393 A N 0.000 122.774 122.820 -0.076 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 51.824 52.037 -0.356 0.000 0.836 393 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486