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 1zy8_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADQPIDADVT VIGSGPGGYV AAIKAAQLGF KTVCIEKNET LGGTCLNVGC DATA SEQUENCE IPSKALLNNS HYYHMAHGKD FASRGIEMSE VRLNLDKMME QKSTAVKALT DATA SEQUENCE GGIAHLFKQN KVVHVNGYGK ITGKNQVTAT KADGGTQVID TKNILIATGS DATA SEQUENCE EVTPFPGITI DEDTIVSSTG ALSLKKVPEK MVVIGAGVIG VELGSVWQRL DATA SEQUENCE GADVTAVEFL GHVGGVGIDM EISKNFQRIL QKQGFKFKLN TKVTGATKKS DATA SEQUENCE DGKIDVSIEA ASGGKAEVIT CDVLLVCIGR RPFTKNLGLE ELGIELDPRG DATA SEQUENCE RIPVNTRFQT KIPNIYAIGD VVAGPMLAHK AEDEGIICVE GMAGGAVHID DATA SEQUENCE YNCVPSVIYT HPEVAWVGKS EEQLKEEGIE YKVGKFPFAA NSRAKTNADT DATA SEQUENCE DGMVKILGQK STDRVLGAHI LGPGAGEMVN EAALALEYGA SCEDIARVCH DATA SEQUENCE AHPTLSEAFR EANLAASFGK SINF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N 2.343 122.746 120.400 0.005 0.000 2.426 2 D HA 0.162 4.802 4.640 0.000 0.000 0.261 2 D C -0.309 175.993 176.300 0.004 0.000 1.245 2 D CA 0.418 54.421 54.000 0.004 0.000 0.917 2 D CB 0.382 41.185 40.800 0.004 0.000 1.123 2 D HN 0.257 nan 8.370 nan 0.000 0.508 3 Q N 3.885 123.687 119.800 0.004 0.000 2.264 3 Q HA 0.038 4.378 4.340 0.000 0.000 0.296 3 Q C -2.005 173.997 176.000 0.003 0.000 1.103 3 Q CA -0.921 54.885 55.803 0.004 0.000 0.967 3 Q CB 0.159 28.899 28.738 0.004 0.000 1.090 3 Q HN 0.300 nan 8.270 nan 0.000 0.379 4 P HA -0.139 nan 4.420 nan 0.000 0.262 4 P C -0.339 176.963 177.300 0.002 0.000 1.151 4 P CA 0.922 64.024 63.100 0.003 0.000 0.757 4 P CB 0.250 31.952 31.700 0.004 0.000 0.754 5 I N 3.123 123.693 120.570 0.001 0.000 2.359 5 I HA 0.186 4.356 4.170 0.000 0.000 0.294 5 I C 0.631 176.749 176.117 0.001 0.000 0.987 5 I CA -0.444 60.856 61.300 -0.000 0.000 1.225 5 I CB 1.193 39.190 38.000 -0.004 0.000 1.366 5 I HN 0.201 nan 8.210 nan 0.000 0.466 6 D N 4.665 125.067 120.400 0.003 0.000 2.225 6 D HA 0.746 5.386 4.640 0.000 0.000 0.249 6 D C -0.519 175.784 176.300 0.005 0.000 1.052 6 D CA 0.130 54.133 54.000 0.005 0.000 0.909 6 D CB 1.743 42.548 40.800 0.008 0.000 1.186 6 D HN 0.664 nan 8.370 nan 0.000 0.431 7 A N 1.345 124.169 122.820 0.006 0.000 2.612 7 A HA 0.379 4.699 4.320 0.000 0.000 0.293 7 A C -0.259 177.332 177.584 0.011 0.000 1.075 7 A CA -0.635 51.406 52.037 0.007 0.000 0.680 7 A CB 1.269 20.264 19.000 -0.008 0.000 1.279 7 A HN 0.455 nan 8.150 nan 0.000 0.411 8 D N -0.501 119.914 120.400 0.025 0.000 2.240 8 D HA 0.174 4.814 4.640 0.000 0.000 0.206 8 D C 0.007 176.249 176.300 -0.095 0.000 0.963 8 D CA 1.516 55.525 54.000 0.015 0.000 0.863 8 D CB 0.640 41.528 40.800 0.147 0.000 0.973 8 D HN 0.227 nan 8.370 nan 0.000 0.501 9 V N 1.032 120.882 119.914 -0.106 0.000 2.567 9 V HA 0.200 4.320 4.120 0.000 0.000 0.298 9 V C -0.559 175.475 176.094 -0.101 0.000 1.047 9 V CA -0.610 61.586 62.300 -0.173 0.000 0.880 9 V CB 2.145 33.807 31.823 -0.268 0.000 1.009 9 V HN -0.167 nan 8.190 nan 0.000 0.429 10 T N 4.374 118.884 114.554 -0.073 0.000 2.801 10 T HA 0.439 4.789 4.350 0.000 0.000 0.306 10 T C -0.115 174.562 174.700 -0.038 0.000 1.020 10 T CA -0.315 61.757 62.100 -0.046 0.000 0.948 10 T CB 1.170 70.025 68.868 -0.022 0.000 0.962 10 T HN 0.349 nan 8.240 nan 0.000 0.465 11 V N 5.580 125.467 119.914 -0.045 0.000 2.432 11 V HA 0.378 4.498 4.120 0.000 0.000 0.271 11 V C 0.202 176.303 176.094 0.011 0.000 1.046 11 V CA -0.590 61.695 62.300 -0.024 0.000 0.945 11 V CB 0.539 32.342 31.823 -0.033 0.000 0.992 11 V HN 0.767 nan 8.190 nan 0.000 0.471 12 I N 4.507 125.091 120.570 0.025 0.000 2.339 12 I HA 0.749 4.919 4.170 0.000 0.000 0.290 12 I C 0.608 176.752 176.117 0.046 0.000 0.994 12 I CA 0.046 61.367 61.300 0.035 0.000 1.191 12 I CB 1.425 39.448 38.000 0.038 0.000 1.343 12 I HN 0.885 nan 8.210 nan 0.000 0.458 13 G N 3.769 112.601 108.800 0.054 0.000 3.067 13 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 13 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 13 G C -0.029 174.941 174.900 0.117 0.000 1.119 13 G CA -0.242 44.896 45.100 0.063 0.000 0.790 13 G HN 0.788 nan 8.290 nan 0.000 0.605 14 S N 1.233 117.018 115.700 0.142 0.000 2.602 14 S HA 0.587 5.057 4.470 0.000 0.000 0.240 14 S C 1.456 176.201 174.600 0.242 0.000 0.992 14 S CA 0.802 59.145 58.200 0.238 0.000 0.971 14 S CB 0.568 63.906 63.200 0.230 0.000 0.855 14 S HN 2.032 nan 8.310 nan 0.000 0.481 15 G N 2.685 111.582 108.800 0.162 0.000 2.593 15 G HA2 0.302 4.263 3.960 0.000 0.000 0.279 15 G HA3 0.302 4.263 3.960 0.000 0.000 0.279 15 G C -1.425 173.636 174.900 0.269 0.000 1.329 15 G CA -0.907 44.289 45.100 0.160 0.000 1.036 15 G HN 0.209 nan 8.290 nan 0.000 0.555 16 P HA -0.069 nan 4.420 nan 0.000 0.214 16 P C 1.371 178.597 177.300 -0.123 0.000 1.169 16 P CA 1.696 64.863 63.100 0.112 0.000 0.908 16 P CB -0.279 31.469 31.700 0.079 0.000 0.791 17 G N -2.849 105.910 108.800 -0.069 0.000 2.634 17 G HA2 0.366 4.326 3.960 0.000 0.000 0.255 17 G HA3 0.366 4.326 3.960 0.000 0.000 0.255 17 G C 1.026 175.884 174.900 -0.070 0.000 1.205 17 G CA 0.182 45.212 45.100 -0.116 0.000 0.884 17 G HN 0.479 nan 8.290 nan 0.000 0.549 18 G N 0.138 108.892 108.800 -0.077 0.000 4.526 18 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 18 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 18 G C 1.396 176.338 174.900 0.071 0.000 1.428 18 G CA 1.413 46.516 45.100 0.004 0.000 0.928 18 G HN 1.711 nan 8.290 nan 0.000 0.639 19 Y N 2.523 122.898 120.300 0.125 0.000 2.242 19 Y HA 0.183 4.733 4.550 0.000 0.000 0.291 19 Y C 2.819 178.844 175.900 0.209 0.000 1.137 19 Y CA 2.944 61.203 58.100 0.264 0.000 1.181 19 Y CB -0.976 37.600 38.460 0.193 0.000 0.989 19 Y HN 1.027 nan 8.280 nan 0.000 0.527 20 V N -0.037 119.431 119.914 -0.744 0.000 2.488 20 V HA 0.079 4.199 4.120 0.000 0.000 0.246 20 V C 2.466 178.450 176.094 -0.183 0.000 1.046 20 V CA 1.311 63.335 62.300 -0.459 0.000 1.053 20 V CB -1.466 30.063 31.823 -0.490 0.000 0.679 20 V HN 0.504 nan 8.190 nan 0.000 0.458 21 A N 1.280 123.998 122.820 -0.171 0.000 1.884 21 A HA -0.177 4.143 4.320 0.000 0.000 0.219 21 A C 2.596 180.126 177.584 -0.090 0.000 1.197 21 A CA 3.404 55.364 52.037 -0.128 0.000 0.637 21 A CB -1.447 17.474 19.000 -0.132 0.000 0.827 21 A HN 1.131 nan 8.150 nan 0.000 0.450 22 A N -0.265 122.511 122.820 -0.074 0.000 1.873 22 A HA -0.167 4.153 4.320 0.000 0.000 0.218 22 A C 2.169 179.701 177.584 -0.086 0.000 1.193 22 A CA 1.816 53.785 52.037 -0.112 0.000 0.629 22 A CB -0.727 18.149 19.000 -0.206 0.000 0.826 22 A HN 0.545 nan 8.150 nan 0.000 0.447 23 I N -1.036 119.529 120.570 -0.008 0.000 2.394 23 I HA -0.207 3.963 4.170 0.000 0.000 0.251 23 I C 2.500 178.626 176.117 0.016 0.000 1.136 23 I CA 1.752 63.078 61.300 0.042 0.000 1.425 23 I CB -0.168 37.937 38.000 0.176 0.000 1.079 23 I HN 0.275 nan 8.210 nan 0.000 0.425 24 K N 1.639 122.037 120.400 -0.003 0.000 2.062 24 K HA -0.010 4.310 4.320 0.000 0.000 0.205 24 K C 2.076 178.699 176.600 0.039 0.000 1.051 24 K CA 1.461 57.748 56.287 0.002 0.000 0.941 24 K CB -0.359 32.126 32.500 -0.024 0.000 0.719 24 K HN 0.203 nan 8.250 nan 0.000 0.440 25 A N 0.927 123.778 122.820 0.051 0.000 1.873 25 A HA -0.164 4.156 4.320 0.000 0.000 0.218 25 A C 2.422 180.133 177.584 0.211 0.000 1.193 25 A CA 2.458 54.615 52.037 0.200 0.000 0.629 25 A CB -1.342 17.699 19.000 0.069 0.000 0.826 25 A HN 0.431 nan 8.150 nan 0.000 0.447 26 A N -0.959 121.904 122.820 0.072 0.000 1.908 26 A HA -0.256 4.065 4.320 0.000 0.000 0.218 26 A C 2.073 179.652 177.584 -0.009 0.000 1.181 26 A CA 1.809 53.858 52.037 0.021 0.000 0.627 26 A CB -0.611 18.376 19.000 -0.021 0.000 0.818 26 A HN 0.685 nan 8.150 nan 0.000 0.445 27 Q N -0.847 118.951 119.800 -0.004 0.000 2.436 27 Q HA 0.070 4.410 4.340 0.000 0.000 0.209 27 Q C 1.743 177.709 176.000 -0.057 0.000 0.965 27 Q CA 0.695 56.485 55.803 -0.022 0.000 0.910 27 Q CB -0.148 28.585 28.738 -0.007 0.000 0.980 27 Q HN 0.717 nan 8.270 nan 0.000 0.491 28 L N -2.304 118.870 121.223 -0.083 0.000 2.221 28 L HA 0.161 4.501 4.340 0.000 0.000 0.202 28 L C 1.586 178.264 176.870 -0.320 0.000 1.074 28 L CA 1.045 55.776 54.840 -0.182 0.000 0.795 28 L CB 0.232 42.178 42.059 -0.188 0.000 0.960 28 L HN 0.343 nan 8.230 nan 0.000 0.458 29 G N -1.776 106.798 108.800 -0.376 0.000 3.743 29 G HA2 -0.069 3.891 3.960 0.000 0.000 0.220 29 G HA3 -0.069 3.891 3.960 0.000 0.000 0.220 29 G C -0.038 174.694 174.900 -0.279 0.000 0.914 29 G CA -0.655 44.242 45.100 -0.338 0.000 0.851 29 G HN -0.013 nan 8.290 nan 0.000 0.573 30 F N 2.190 122.114 119.950 -0.044 0.000 2.518 30 F HA 0.426 4.953 4.527 0.000 0.000 0.359 30 F C 1.032 176.802 175.800 -0.050 0.000 1.118 30 F CA -0.157 57.815 58.000 -0.047 0.000 1.287 30 F CB 0.812 39.777 39.000 -0.059 0.000 1.132 30 F HN -0.037 nan 8.300 nan 0.000 0.587 31 K N 2.519 123.004 120.400 0.142 0.000 2.349 31 K HA 0.218 4.538 4.320 0.000 0.000 0.289 31 K C -0.072 176.560 176.600 0.053 0.000 1.064 31 K CA -0.214 56.111 56.287 0.063 0.000 0.947 31 K CB 0.208 32.731 32.500 0.038 0.000 1.007 31 K HN 0.839 nan 8.250 nan 0.000 0.478 32 T N 0.133 114.693 114.554 0.009 0.000 2.949 32 T HA 0.596 4.946 4.350 0.000 0.000 0.287 32 T C -0.630 174.027 174.700 -0.072 0.000 1.034 32 T CA -0.876 61.201 62.100 -0.038 0.000 1.018 32 T CB 1.768 70.597 68.868 -0.065 0.000 1.135 32 T HN 0.404 nan 8.240 nan 0.000 0.532 33 V N -0.279 119.584 119.914 -0.085 0.000 2.752 33 V HA 0.613 4.733 4.120 0.000 0.000 0.302 33 V C -1.182 174.864 176.094 -0.079 0.000 1.133 33 V CA -0.911 61.341 62.300 -0.080 0.000 0.919 33 V CB 0.982 32.778 31.823 -0.045 0.000 1.026 33 V HN 1.359 nan 8.190 nan 0.000 0.429 34 C N 7.818 127.072 119.300 -0.077 0.000 2.322 34 C HA 0.705 5.165 4.460 0.000 0.000 0.324 34 C C -0.091 174.929 174.990 0.050 0.000 1.284 34 C CA -0.575 58.442 59.018 -0.002 0.000 1.606 34 C CB -0.204 27.550 27.740 0.024 0.000 2.251 34 C HN 0.835 nan 8.230 nan 0.000 0.502 35 I N 5.219 125.811 120.570 0.037 0.000 2.328 35 I HA 0.357 4.527 4.170 0.000 0.000 0.287 35 I C -0.356 175.784 176.117 0.039 0.000 1.012 35 I CA 0.031 61.334 61.300 0.005 0.000 1.195 35 I CB 1.211 39.211 38.000 0.000 0.000 1.350 35 I HN 0.623 nan 8.210 nan 0.000 0.464 36 E N 6.659 126.890 120.200 0.052 0.000 2.191 36 E HA 0.207 4.557 4.350 0.000 0.000 0.263 36 E C 0.566 177.184 176.600 0.031 0.000 0.881 36 E CA -0.787 55.659 56.400 0.077 0.000 0.757 36 E CB 1.454 31.262 29.700 0.180 0.000 1.147 36 E HN 0.572 nan 8.360 nan 0.000 0.414 37 K N 3.208 123.580 120.400 -0.046 0.000 2.283 37 K HA 0.019 4.340 4.320 0.000 0.000 0.202 37 K C 0.147 176.741 176.600 -0.010 0.000 1.048 37 K CA 0.457 56.708 56.287 -0.061 0.000 0.948 37 K CB 0.026 32.378 32.500 -0.248 0.000 0.742 37 K HN 0.231 nan 8.250 nan 0.000 0.458 38 N N 1.264 119.957 118.700 -0.011 0.000 2.413 38 N HA -0.005 4.735 4.740 0.000 0.000 0.266 38 N C 0.556 176.082 175.510 0.026 0.000 1.238 38 N CA -0.349 52.697 53.050 -0.005 0.000 0.972 38 N CB 1.195 39.663 38.487 -0.030 0.000 1.210 38 N HN 0.054 nan 8.380 nan 0.000 0.547 39 E N -0.579 119.627 120.200 0.010 0.000 2.204 39 E HA -0.053 4.297 4.350 0.000 0.000 0.195 39 E C 0.116 176.714 176.600 -0.004 0.000 0.990 39 E CA 0.948 57.356 56.400 0.013 0.000 0.821 39 E CB -0.015 29.686 29.700 0.001 0.000 0.750 39 E HN 0.771 nan 8.360 nan 0.000 0.477 40 T N -3.918 110.619 114.554 -0.029 0.000 2.778 40 T HA 0.600 4.950 4.350 0.000 0.000 0.293 40 T C 0.017 174.662 174.700 -0.092 0.000 1.144 40 T CA -0.992 61.060 62.100 -0.080 0.000 1.010 40 T CB 0.715 69.526 68.868 -0.095 0.000 1.325 40 T HN -0.053 nan 8.240 nan 0.000 0.515 41 L N 0.264 121.385 121.223 -0.170 0.000 2.431 41 L HA 0.683 5.023 4.340 0.000 0.000 0.260 41 L C 1.691 178.454 176.870 -0.179 0.000 1.098 41 L CA -0.022 54.708 54.840 -0.182 0.000 0.800 41 L CB 0.589 42.439 42.059 -0.348 0.000 1.210 41 L HN 1.221 nan 8.230 nan 0.000 0.465 42 G N -0.742 107.976 108.800 -0.137 0.000 2.284 42 G HA2 0.031 3.991 3.960 0.000 0.000 0.201 42 G HA3 0.031 3.991 3.960 0.000 0.000 0.201 42 G C 0.620 175.513 174.900 -0.011 0.000 0.998 42 G CA -0.080 44.948 45.100 -0.119 0.000 0.651 42 G HN 1.374 nan 8.290 nan 0.000 0.489 43 G N -0.473 108.319 108.800 -0.013 0.000 2.591 43 G HA2 0.014 3.974 3.960 0.000 0.000 0.278 43 G HA3 0.014 3.974 3.960 0.000 0.000 0.278 43 G C 1.444 176.334 174.900 -0.018 0.000 1.293 43 G CA 2.465 47.559 45.100 -0.009 0.000 0.930 43 G HN 2.011 nan 8.290 nan 0.000 0.562 44 T N -2.582 111.965 114.554 -0.013 0.000 2.951 44 T HA -0.067 4.283 4.350 0.000 0.000 0.268 44 T C 2.482 177.181 174.700 -0.003 0.000 1.073 44 T CA 2.304 64.396 62.100 -0.014 0.000 1.134 44 T CB -0.731 68.131 68.868 -0.010 0.000 0.884 44 T HN 1.315 nan 8.240 nan 0.000 0.479 45 C N 0.827 120.134 119.300 0.013 0.000 2.440 45 C HA -0.006 4.454 4.460 0.000 0.000 0.282 45 C C 2.513 177.496 174.990 -0.012 0.000 1.223 45 C CA 1.052 60.078 59.018 0.013 0.000 1.744 45 C CB -1.527 26.239 27.740 0.043 0.000 2.061 45 C HN 0.615 nan 8.230 nan 0.000 0.456 46 L N 1.974 123.186 121.223 -0.018 0.000 1.989 46 L HA -0.111 4.229 4.340 0.000 0.000 0.211 46 L C 2.324 179.162 176.870 -0.053 0.000 1.071 46 L CA 2.279 57.089 54.840 -0.051 0.000 0.749 46 L CB -1.045 40.963 42.059 -0.085 0.000 0.890 46 L HN 0.473 nan 8.230 nan 0.000 0.431 47 N N -0.819 117.852 118.700 -0.048 0.000 2.250 47 N HA -0.032 4.708 4.740 0.000 0.000 0.181 47 N C 0.860 176.351 175.510 -0.032 0.000 1.017 47 N CA 1.679 54.701 53.050 -0.046 0.000 0.866 47 N CB 0.380 38.838 38.487 -0.049 0.000 0.985 47 N HN 0.426 nan 8.380 nan 0.000 0.429 48 V N -3.967 115.933 119.914 -0.023 0.000 3.098 48 V HA 0.683 4.803 4.120 0.000 0.000 0.416 48 V C 0.231 176.325 176.094 -0.000 0.000 1.449 48 V CA -0.113 62.181 62.300 -0.010 0.000 1.486 48 V CB 0.623 32.441 31.823 -0.009 0.000 1.277 48 V HN 0.159 nan 8.190 nan 0.000 0.623 49 G N -0.737 108.059 108.800 -0.007 0.000 3.551 49 G HA2 0.146 4.106 3.960 0.000 0.000 0.174 49 G HA3 0.146 4.106 3.960 0.000 0.000 0.174 49 G C 0.837 175.727 174.900 -0.018 0.000 1.280 49 G CA 0.675 45.776 45.100 0.002 0.000 1.236 49 G HN 0.204 nan 8.290 nan 0.000 0.731 50 C N 0.457 119.740 119.300 -0.027 0.000 2.388 50 C HA -0.054 4.406 4.460 0.000 0.000 0.277 50 C C 2.799 177.722 174.990 -0.111 0.000 1.210 50 C CA 1.454 60.427 59.018 -0.074 0.000 1.743 50 C CB -1.128 26.575 27.740 -0.063 0.000 2.047 50 C HN 0.385 nan 8.230 nan 0.000 0.458 51 I N 1.761 122.281 120.570 -0.085 0.000 2.110 51 I HA -0.037 4.133 4.170 0.000 0.000 0.236 51 I C -0.114 175.952 176.117 -0.085 0.000 1.068 51 I CA 1.366 62.609 61.300 -0.093 0.000 1.333 51 I CB -2.884 35.072 38.000 -0.075 0.000 1.054 51 I HN 0.203 nan 8.210 nan 0.000 0.402 52 P HA -0.131 nan 4.420 nan 0.000 0.216 52 P C 2.038 179.297 177.300 -0.067 0.000 1.154 52 P CA 1.843 64.911 63.100 -0.053 0.000 0.865 52 P CB -0.050 31.633 31.700 -0.030 0.000 0.789 53 S N -0.493 115.168 115.700 -0.065 0.000 2.348 53 S HA -0.164 4.306 4.470 0.000 0.000 0.221 53 S C 1.792 176.331 174.600 -0.102 0.000 1.033 53 S CA 1.580 59.740 58.200 -0.067 0.000 1.010 53 S CB -0.724 62.451 63.200 -0.040 0.000 0.891 53 S HN 0.136 nan 8.310 nan 0.000 0.442 54 K N 1.763 122.070 120.400 -0.155 0.000 2.152 54 K HA 0.066 4.386 4.320 0.000 0.000 0.206 54 K C 2.053 178.578 176.600 -0.126 0.000 1.048 54 K CA 1.050 57.225 56.287 -0.188 0.000 0.933 54 K CB -0.568 31.741 32.500 -0.319 0.000 0.721 54 K HN 0.347 nan 8.250 nan 0.000 0.447 55 A N 0.395 123.151 122.820 -0.106 0.000 1.835 55 A HA -0.141 4.179 4.320 0.000 0.000 0.215 55 A C 1.925 179.452 177.584 -0.094 0.000 1.199 55 A CA 1.298 53.285 52.037 -0.082 0.000 0.615 55 A CB -0.704 18.255 19.000 -0.069 0.000 0.838 55 A HN 0.150 nan 8.150 nan 0.000 0.444 56 L N -0.283 120.866 121.223 -0.122 0.000 2.127 56 L HA -0.125 4.215 4.340 0.000 0.000 0.211 56 L C 2.446 179.212 176.870 -0.174 0.000 1.089 56 L CA 1.287 56.018 54.840 -0.182 0.000 0.757 56 L CB -0.810 41.095 42.059 -0.256 0.000 0.899 56 L HN 0.375 nan 8.230 nan 0.000 0.434 57 L N -1.123 120.023 121.223 -0.130 0.000 2.056 57 L HA -0.222 4.118 4.340 0.000 0.000 0.207 57 L C 2.396 179.210 176.870 -0.093 0.000 1.078 57 L CA 1.326 56.112 54.840 -0.090 0.000 0.749 57 L CB -0.483 41.556 42.059 -0.033 0.000 0.901 57 L HN 0.455 nan 8.230 nan 0.000 0.433 58 N N -0.068 118.563 118.700 -0.116 0.000 2.106 58 N HA -0.178 4.562 4.740 0.000 0.000 0.188 58 N C 1.568 176.964 175.510 -0.191 0.000 1.029 58 N CA 1.214 54.157 53.050 -0.178 0.000 0.848 58 N CB 0.112 38.526 38.487 -0.121 0.000 1.007 58 N HN 0.307 nan 8.380 nan 0.000 0.423 59 N N 0.755 119.410 118.700 -0.075 0.000 2.106 59 N HA -0.132 4.609 4.740 0.000 0.000 0.188 59 N C 1.932 177.447 175.510 0.009 0.000 1.029 59 N CA 1.467 54.523 53.050 0.010 0.000 0.848 59 N CB -0.712 37.769 38.487 -0.011 0.000 1.007 59 N HN 0.339 nan 8.380 nan 0.000 0.423 60 S N -0.087 115.569 115.700 -0.072 0.000 2.400 60 S HA -0.210 4.260 4.470 0.000 0.000 0.232 60 S C 1.920 176.540 174.600 0.034 0.000 1.025 60 S CA 1.371 59.534 58.200 -0.062 0.000 0.993 60 S CB -0.524 62.565 63.200 -0.185 0.000 0.808 60 S HN 0.512 nan 8.310 nan 0.000 0.478 61 H N 0.383 119.377 119.070 -0.127 0.000 2.333 61 H HA 0.037 4.593 4.556 0.000 0.000 0.302 61 H C 1.626 176.893 175.328 -0.102 0.000 1.075 61 H CA 1.805 57.758 56.048 -0.157 0.000 1.348 61 H CB -0.542 29.038 29.762 -0.305 0.000 1.393 61 H HN 0.452 nan 8.280 nan 0.000 0.509 62 Y N -0.904 119.316 120.300 -0.133 0.000 2.293 62 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 62 Y C 2.380 178.126 175.900 -0.257 0.000 1.137 62 Y CA 1.132 59.083 58.100 -0.248 0.000 1.202 62 Y CB -1.226 37.189 38.460 -0.075 0.000 0.990 62 Y HN 0.340 nan 8.280 nan 0.000 0.537 63 Y N 0.179 120.459 120.300 -0.033 0.000 2.165 63 Y HA -0.343 4.208 4.550 0.000 0.000 0.286 63 Y C 2.778 178.626 175.900 -0.086 0.000 1.155 63 Y CA 2.309 60.374 58.100 -0.057 0.000 1.164 63 Y CB -0.677 37.755 38.460 -0.046 0.000 0.978 63 Y HN 0.257 nan 8.280 nan 0.000 0.513 64 H N -0.590 118.363 119.070 -0.194 0.000 2.428 64 H HA -0.086 4.470 4.556 0.000 0.000 0.296 64 H C 1.867 176.983 175.328 -0.355 0.000 1.062 64 H CA 2.119 58.016 56.048 -0.252 0.000 1.350 64 H CB -0.157 29.521 29.762 -0.140 0.000 1.403 64 H HN 0.413 nan 8.280 nan 0.000 0.533 65 M N -0.696 118.563 119.600 -0.569 0.000 2.200 65 M HA 0.017 4.497 4.480 0.000 0.000 0.265 65 M C 2.648 178.435 176.300 -0.855 0.000 1.066 65 M CA 1.201 56.077 55.300 -0.706 0.000 1.127 65 M CB -0.018 32.153 32.600 -0.716 0.000 1.379 65 M HN 0.394 nan 8.290 nan 0.000 0.420 66 A N -0.336 121.906 122.820 -0.963 0.000 1.883 66 A HA -0.237 4.083 4.320 0.000 0.000 0.217 66 A C 2.126 179.466 177.584 -0.408 0.000 1.186 66 A CA 1.941 53.551 52.037 -0.711 0.000 0.624 66 A CB -1.063 17.652 19.000 -0.474 0.000 0.822 66 A HN 0.561 nan 8.150 nan 0.000 0.444 67 H N -0.261 118.449 119.070 -0.599 0.000 2.448 67 H HA 0.107 4.664 4.556 0.000 0.000 0.292 67 H C 1.548 176.654 175.328 -0.370 0.000 1.035 67 H CA 1.156 56.897 56.048 -0.511 0.000 1.349 67 H CB -0.373 28.896 29.762 -0.821 0.000 1.425 67 H HN 0.415 nan 8.280 nan 0.000 0.539 68 G N 0.649 109.256 108.800 -0.321 0.000 2.580 68 G HA2 0.005 3.965 3.960 0.000 0.000 0.225 68 G HA3 0.005 3.965 3.960 0.000 0.000 0.225 68 G C 0.763 175.532 174.900 -0.218 0.000 1.521 68 G CA 0.204 45.127 45.100 -0.295 0.000 1.068 68 G HN 0.383 nan 8.290 nan 0.000 0.564 69 K N -0.241 120.062 120.400 -0.163 0.000 2.399 69 K HA 0.135 4.455 4.320 0.000 0.000 0.204 69 K C 0.664 177.239 176.600 -0.043 0.000 1.023 69 K CA 0.143 56.381 56.287 -0.081 0.000 1.127 69 K CB 0.507 32.980 32.500 -0.044 0.000 0.856 69 K HN 0.408 nan 8.250 nan 0.000 0.514 70 D N 1.403 121.759 120.400 -0.073 0.000 2.083 70 D HA -0.140 4.500 4.640 0.000 0.000 0.199 70 D C 1.359 177.759 176.300 0.167 0.000 0.980 70 D CA 1.085 55.098 54.000 0.021 0.000 0.851 70 D CB -0.065 40.708 40.800 -0.046 0.000 0.997 70 D HN 0.078 nan 8.370 nan 0.000 0.449 71 F N 1.662 121.551 119.950 -0.101 0.000 2.115 71 F HA -0.187 4.340 4.527 0.000 0.000 0.300 71 F C 2.584 178.342 175.800 -0.071 0.000 1.092 71 F CA 0.947 58.897 58.000 -0.083 0.000 1.245 71 F CB -1.318 37.623 39.000 -0.099 0.000 0.995 71 F HN 0.030 nan 8.300 nan 0.000 0.481 72 A N -0.183 122.701 122.820 0.108 0.000 1.908 72 A HA -0.232 4.088 4.320 0.000 0.000 0.218 72 A C 2.358 179.950 177.584 0.014 0.000 1.181 72 A CA 2.327 54.381 52.037 0.028 0.000 0.627 72 A CB -1.229 17.770 19.000 -0.003 0.000 0.818 72 A HN 0.422 nan 8.150 nan 0.000 0.445 73 S N -0.030 115.685 115.700 0.026 0.000 2.507 73 S HA -0.108 4.362 4.470 0.000 0.000 0.235 73 S C 1.485 176.090 174.600 0.008 0.000 0.988 73 S CA 0.955 59.165 58.200 0.018 0.000 0.944 73 S CB -0.363 62.853 63.200 0.027 0.000 0.762 73 S HN 0.715 nan 8.310 nan 0.000 0.526 74 R N 0.078 120.575 120.500 -0.004 0.000 2.397 74 R HA 0.458 4.798 4.340 0.000 0.000 0.241 74 R C 1.361 177.613 176.300 -0.080 0.000 0.914 74 R CA 0.255 56.329 56.100 -0.044 0.000 1.071 74 R CB -0.068 30.191 30.300 -0.069 0.000 1.116 74 R HN 0.437 nan 8.270 nan 0.000 0.524 75 G N 1.794 110.555 108.800 -0.065 0.000 2.141 75 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 75 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 75 G C -0.011 174.833 174.900 -0.094 0.000 0.984 75 G CA -0.353 44.708 45.100 -0.065 0.000 0.660 75 G HN 0.248 nan 8.290 nan 0.000 0.525 76 I N 1.788 122.276 120.570 -0.137 0.000 2.297 76 I HA 0.338 4.508 4.170 0.000 0.000 0.291 76 I C -0.013 176.064 176.117 -0.065 0.000 1.033 76 I CA -0.301 60.902 61.300 -0.163 0.000 1.253 76 I CB 0.941 38.712 38.000 -0.382 0.000 1.396 76 I HN 0.135 nan 8.210 nan 0.000 0.476 77 E N 8.321 128.496 120.200 -0.042 0.000 2.255 77 E HA 0.329 4.679 4.350 0.000 0.000 0.245 77 E C -0.646 175.948 176.600 -0.011 0.000 0.909 77 E CA -0.769 55.621 56.400 -0.016 0.000 0.747 77 E CB 1.234 30.919 29.700 -0.024 0.000 1.215 77 E HN 0.463 nan 8.360 nan 0.000 0.424 78 M N 0.139 119.742 119.600 0.005 0.000 2.288 78 M HA 0.349 4.829 4.480 0.000 0.000 0.334 78 M C 0.651 176.935 176.300 -0.027 0.000 1.150 78 M CA -0.339 54.958 55.300 -0.005 0.000 1.118 78 M CB 1.314 33.921 32.600 0.011 0.000 1.501 78 M HN 0.212 nan 8.290 nan 0.000 0.462 79 S N 0.230 115.915 115.700 -0.024 0.000 2.387 79 S HA 0.093 4.563 4.470 0.000 0.000 0.221 79 S C 0.166 174.741 174.600 -0.042 0.000 1.041 79 S CA 0.629 58.810 58.200 -0.032 0.000 0.959 79 S CB 0.275 63.462 63.200 -0.021 0.000 0.843 79 S HN 0.782 nan 8.310 nan 0.000 0.488 80 E N 0.683 120.867 120.200 -0.027 0.000 2.224 80 E HA 0.487 4.837 4.350 0.000 0.000 0.265 80 E C -1.702 174.891 176.600 -0.012 0.000 0.878 80 E CA -0.414 55.973 56.400 -0.022 0.000 0.759 80 E CB 2.412 32.113 29.700 0.003 0.000 1.164 80 E HN 0.000 nan 8.360 nan 0.000 0.414 81 V N 3.911 123.810 119.914 -0.024 0.000 2.459 81 V HA 0.508 4.628 4.120 0.000 0.000 0.295 81 V C -0.219 175.969 176.094 0.157 0.000 1.029 81 V CA -0.687 61.628 62.300 0.025 0.000 0.874 81 V CB 1.487 33.263 31.823 -0.078 0.000 0.985 81 V HN 0.554 nan 8.190 nan 0.000 0.438 82 R N 2.923 123.545 120.500 0.203 0.000 2.837 82 R HA 0.635 4.975 4.340 0.000 0.000 0.271 82 R C -1.271 175.211 176.300 0.303 0.000 0.993 82 R CA -0.949 55.298 56.100 0.245 0.000 0.931 82 R CB 2.147 32.526 30.300 0.131 0.000 1.206 82 R HN 0.596 nan 8.270 nan 0.000 0.474 83 L N 0.694 122.032 121.223 0.192 0.000 2.309 83 L HA 0.498 4.838 4.340 0.000 0.000 0.282 83 L C -0.499 176.361 176.870 -0.016 0.000 1.036 83 L CA -0.016 54.817 54.840 -0.012 0.000 0.806 83 L CB 1.205 43.032 42.059 -0.385 0.000 1.220 83 L HN 0.673 nan 8.230 nan 0.000 0.429 84 N N 4.004 122.694 118.700 -0.018 0.000 2.696 84 N HA 0.213 4.953 4.740 0.000 0.000 0.246 84 N C 0.744 176.239 175.510 -0.026 0.000 1.057 84 N CA -0.343 52.703 53.050 -0.006 0.000 0.867 84 N CB 0.717 39.212 38.487 0.014 0.000 1.141 84 N HN 0.877 nan 8.380 nan 0.000 0.517 85 L N 2.472 123.678 121.223 -0.029 0.000 2.046 85 L HA -0.127 4.213 4.340 0.000 0.000 0.208 85 L C 0.980 177.846 176.870 -0.007 0.000 1.077 85 L CA 1.613 56.438 54.840 -0.025 0.000 0.747 85 L CB 0.018 42.087 42.059 0.017 0.000 0.896 85 L HN 0.579 nan 8.230 nan 0.000 0.432 86 D N -0.578 119.823 120.400 0.002 0.000 2.178 86 D HA -0.233 4.407 4.640 0.000 0.000 0.201 86 D C 2.026 178.325 176.300 -0.000 0.000 0.980 86 D CA 1.124 55.127 54.000 0.005 0.000 0.842 86 D CB 0.020 40.822 40.800 0.005 0.000 0.948 86 D HN 0.219 nan 8.370 nan 0.000 0.472 87 K N -0.331 120.068 120.400 -0.002 0.000 2.243 87 K HA 0.078 4.399 4.320 0.000 0.000 0.201 87 K C 1.923 178.520 176.600 -0.005 0.000 1.051 87 K CA 0.185 56.472 56.287 -0.001 0.000 0.970 87 K CB 0.055 32.558 32.500 0.005 0.000 0.755 87 K HN 0.034 nan 8.250 nan 0.000 0.465 88 M N 0.088 119.679 119.600 -0.016 0.000 2.117 88 M HA -0.134 4.346 4.480 0.000 0.000 0.262 88 M C 1.617 177.897 176.300 -0.034 0.000 1.065 88 M CA 1.367 56.649 55.300 -0.030 0.000 1.114 88 M CB 0.104 32.664 32.600 -0.067 0.000 1.361 88 M HN 0.147 nan 8.290 nan 0.000 0.408 89 M N 0.031 119.616 119.600 -0.026 0.000 2.296 89 M HA -0.163 4.318 4.480 0.000 0.000 0.265 89 M C 2.007 178.300 176.300 -0.012 0.000 1.064 89 M CA 1.540 56.831 55.300 -0.014 0.000 1.109 89 M CB -1.323 31.283 32.600 0.011 0.000 1.396 89 M HN 0.506 nan 8.290 nan 0.000 0.430 90 E N -0.462 119.732 120.200 -0.010 0.000 2.170 90 E HA -0.165 4.185 4.350 0.000 0.000 0.191 90 E C 1.933 178.526 176.600 -0.012 0.000 0.981 90 E CA 0.414 56.808 56.400 -0.010 0.000 0.830 90 E CB -0.034 29.662 29.700 -0.006 0.000 0.775 90 E HN 0.359 nan 8.360 nan 0.000 0.470 91 Q N 1.981 121.775 119.800 -0.010 0.000 2.014 91 Q HA -0.264 4.076 4.340 0.000 0.000 0.207 91 Q C 2.064 178.054 176.000 -0.017 0.000 0.993 91 Q CA 2.056 57.854 55.803 -0.008 0.000 0.850 91 Q CB -0.315 28.423 28.738 0.001 0.000 0.916 91 Q HN 0.262 nan 8.270 nan 0.000 0.417 92 K N -0.344 120.042 120.400 -0.025 0.000 1.990 92 K HA -0.198 4.122 4.320 0.000 0.000 0.225 92 K C 2.188 178.769 176.600 -0.031 0.000 1.053 92 K CA 2.308 58.575 56.287 -0.033 0.000 0.982 92 K CB -0.298 32.180 32.500 -0.036 0.000 0.734 92 K HN 0.155 nan 8.250 nan 0.000 0.448 93 S N -0.046 115.639 115.700 -0.026 0.000 2.387 93 S HA -0.173 4.298 4.470 0.000 0.000 0.230 93 S C 1.973 176.554 174.600 -0.031 0.000 1.035 93 S CA 1.902 60.086 58.200 -0.026 0.000 1.014 93 S CB -0.526 62.663 63.200 -0.019 0.000 0.836 93 S HN 0.477 nan 8.310 nan 0.000 0.466 94 T N 1.754 116.291 114.554 -0.028 0.000 2.720 94 T HA -0.096 4.254 4.350 0.000 0.000 0.268 94 T C 2.014 176.692 174.700 -0.037 0.000 1.037 94 T CA 1.352 63.435 62.100 -0.030 0.000 1.144 94 T CB -0.400 68.454 68.868 -0.023 0.000 0.864 94 T HN 0.490 nan 8.240 nan 0.000 0.444 95 A N 0.491 123.288 122.820 -0.037 0.000 1.872 95 A HA 0.015 4.335 4.320 0.000 0.000 0.214 95 A C 2.523 180.074 177.584 -0.056 0.000 1.187 95 A CA 1.259 53.270 52.037 -0.044 0.000 0.614 95 A CB -0.975 18.001 19.000 -0.041 0.000 0.826 95 A HN 0.344 nan 8.150 nan 0.000 0.442 96 V N 0.564 120.445 119.914 -0.055 0.000 2.278 96 V HA -0.335 3.785 4.120 0.000 0.000 0.251 96 V C 2.563 178.614 176.094 -0.073 0.000 1.062 96 V CA 2.560 64.822 62.300 -0.064 0.000 1.038 96 V CB -0.717 31.073 31.823 -0.055 0.000 0.646 96 V HN 0.440 nan 8.190 nan 0.000 0.447 97 K N 0.516 120.878 120.400 -0.063 0.000 2.147 97 K HA -0.020 4.301 4.320 0.000 0.000 0.205 97 K C 2.145 178.698 176.600 -0.079 0.000 1.049 97 K CA 1.519 57.765 56.287 -0.068 0.000 0.936 97 K CB -1.046 31.421 32.500 -0.055 0.000 0.722 97 K HN 0.516 nan 8.250 nan 0.000 0.446 98 A N 0.354 123.130 122.820 -0.073 0.000 1.929 98 A HA -0.075 4.245 4.320 0.000 0.000 0.216 98 A C 1.913 179.441 177.584 -0.095 0.000 1.176 98 A CA 0.980 52.971 52.037 -0.077 0.000 0.628 98 A CB -0.329 18.632 19.000 -0.064 0.000 0.816 98 A HN 0.095 nan 8.150 nan 0.000 0.444 99 L N 0.457 121.621 121.223 -0.100 0.000 2.005 99 L HA -0.113 4.227 4.340 0.000 0.000 0.207 99 L C 2.995 179.762 176.870 -0.172 0.000 1.072 99 L CA 2.632 57.398 54.840 -0.124 0.000 0.744 99 L CB -1.759 40.232 42.059 -0.114 0.000 0.895 99 L HN 0.619 nan 8.230 nan 0.000 0.433 100 T N -3.055 111.396 114.554 -0.171 0.000 2.737 100 T HA -0.165 4.185 4.350 0.000 0.000 0.269 100 T C 1.997 176.571 174.700 -0.211 0.000 1.040 100 T CA 1.144 63.115 62.100 -0.214 0.000 1.142 100 T CB -1.223 67.545 68.868 -0.167 0.000 0.861 100 T HN 0.339 nan 8.240 nan 0.000 0.456 101 G N 1.426 110.134 108.800 -0.153 0.000 2.440 101 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 101 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 101 G C 1.714 176.540 174.900 -0.124 0.000 1.154 101 G CA 0.721 45.745 45.100 -0.126 0.000 0.767 101 G HN 0.672 nan 8.290 nan 0.000 0.552 102 G N 0.684 109.403 108.800 -0.135 0.000 2.422 102 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 102 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 102 G C 1.754 176.568 174.900 -0.143 0.000 1.140 102 G CA 0.616 45.654 45.100 -0.102 0.000 0.775 102 G HN 0.441 nan 8.290 nan 0.000 0.545 103 I N 1.409 121.793 120.570 -0.311 0.000 2.163 103 I HA -0.224 3.946 4.170 0.000 0.000 0.243 103 I C 3.257 179.069 176.117 -0.508 0.000 1.085 103 I CA 1.193 62.176 61.300 -0.529 0.000 1.347 103 I CB -0.133 37.381 38.000 -0.811 0.000 1.044 103 I HN 0.240 nan 8.210 nan 0.000 0.408 104 A N -0.567 122.023 122.820 -0.383 0.000 2.019 104 A HA -0.276 4.045 4.320 0.000 0.000 0.219 104 A C 2.305 179.829 177.584 -0.100 0.000 1.164 104 A CA 1.726 53.586 52.037 -0.296 0.000 0.644 104 A CB -0.928 17.942 19.000 -0.218 0.000 0.805 104 A HN 0.580 nan 8.150 nan 0.000 0.449 105 H N -0.306 118.685 119.070 -0.131 0.000 2.403 105 H HA 0.098 4.654 4.556 0.000 0.000 0.298 105 H C 1.886 177.214 175.328 0.000 0.000 1.059 105 H CA 1.218 57.236 56.048 -0.051 0.000 1.363 105 H CB -0.155 29.575 29.762 -0.054 0.000 1.410 105 H HN 0.403 nan 8.280 nan 0.000 0.528 106 L N 0.102 121.338 121.223 0.022 0.000 2.081 106 L HA -0.224 4.116 4.340 0.000 0.000 0.212 106 L C 2.515 179.505 176.870 0.200 0.000 1.080 106 L CA 1.072 55.955 54.840 0.073 0.000 0.754 106 L CB -0.453 41.665 42.059 0.099 0.000 0.893 106 L HN 0.195 nan 8.230 nan 0.000 0.433 107 F N 0.283 120.211 119.950 -0.036 0.000 2.128 107 F HA -0.148 4.379 4.527 0.000 0.000 0.295 107 F C 2.520 178.293 175.800 -0.046 0.000 1.100 107 F CA 1.011 59.002 58.000 -0.014 0.000 1.260 107 F CB -0.807 38.195 39.000 0.004 0.000 1.009 107 F HN -0.048 nan 8.300 nan 0.000 0.476 108 K N 0.097 120.566 120.400 0.116 0.000 2.020 108 K HA -0.266 4.054 4.320 0.000 0.000 0.212 108 K C 2.136 178.693 176.600 -0.070 0.000 1.050 108 K CA 1.891 58.176 56.287 -0.004 0.000 0.929 108 K CB -0.449 32.016 32.500 -0.059 0.000 0.714 108 K HN 0.314 nan 8.250 nan 0.000 0.443 109 Q N 0.944 120.638 119.800 -0.178 0.000 2.170 109 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 109 Q C 0.610 176.581 176.000 -0.048 0.000 0.976 109 Q CA 1.719 57.427 55.803 -0.158 0.000 0.858 109 Q CB -0.002 28.582 28.738 -0.257 0.000 0.907 109 Q HN 0.286 nan 8.270 nan 0.000 0.433 110 N N 0.114 118.814 118.700 0.001 0.000 2.314 110 N HA 0.098 4.838 4.740 0.000 0.000 0.200 110 N C -0.760 174.746 175.510 -0.006 0.000 1.135 110 N CA -0.002 53.056 53.050 0.013 0.000 0.835 110 N CB 0.464 38.979 38.487 0.046 0.000 0.989 110 N HN 0.145 nan 8.380 nan 0.000 0.478 111 K N -0.476 119.919 120.400 -0.008 0.000 3.192 111 K HA -0.144 4.176 4.320 0.000 0.000 0.278 111 K C -0.963 175.616 176.600 -0.035 0.000 1.164 111 K CA 0.156 56.434 56.287 -0.015 0.000 0.816 111 K CB -1.720 30.770 32.500 -0.016 0.000 1.256 111 K HN 0.023 nan 8.250 nan 0.000 0.497 112 V N 1.395 121.273 119.914 -0.060 0.000 2.546 112 V HA 0.138 4.258 4.120 0.000 0.000 0.284 112 V C 0.794 176.835 176.094 -0.089 0.000 1.050 112 V CA -0.553 61.647 62.300 -0.168 0.000 0.981 112 V CB 1.772 33.306 31.823 -0.481 0.000 0.990 112 V HN 0.027 nan 8.190 nan 0.000 0.474 113 V N 5.302 125.167 119.914 -0.081 0.000 2.284 113 V HA 0.157 4.278 4.120 0.000 0.000 0.260 113 V C 0.500 176.617 176.094 0.038 0.000 1.084 113 V CA -0.490 61.809 62.300 -0.002 0.000 0.894 113 V CB -0.172 31.642 31.823 -0.016 0.000 1.119 113 V HN 0.911 nan 8.190 nan 0.000 0.484 114 H N 4.671 123.770 119.070 0.048 0.000 2.929 114 H HA 0.285 4.841 4.556 0.000 0.000 0.317 114 H C -1.142 174.228 175.328 0.070 0.000 1.031 114 H CA -0.084 56.033 56.048 0.114 0.000 1.466 114 H CB 1.367 31.273 29.762 0.240 0.000 1.482 114 H HN 0.391 nan 8.280 nan 0.000 0.561 115 V N 7.103 126.777 119.914 -0.400 0.000 2.350 115 V HA 0.051 4.171 4.120 0.000 0.000 0.285 115 V C 0.442 176.243 176.094 -0.488 0.000 1.014 115 V CA -0.800 61.260 62.300 -0.400 0.000 0.831 115 V CB 1.001 32.730 31.823 -0.156 0.000 1.000 115 V HN 0.833 nan 8.190 nan 0.000 0.433 116 N N 4.129 122.527 118.700 -0.504 0.000 2.420 116 N HA 0.548 5.288 4.740 0.000 0.000 0.262 116 N C 0.045 175.520 175.510 -0.058 0.000 1.144 116 N CA 0.397 53.332 53.050 -0.191 0.000 0.952 116 N CB 0.674 39.153 38.487 -0.013 0.000 1.081 116 N HN 0.911 nan 8.380 nan 0.000 0.480 117 G N 2.135 110.930 108.800 -0.009 0.000 2.328 117 G HA2 0.068 4.028 3.960 0.000 0.000 0.295 117 G HA3 0.068 4.028 3.960 0.000 0.000 0.295 117 G C -2.422 172.538 174.900 0.100 0.000 1.413 117 G CA -0.769 44.363 45.100 0.053 0.000 0.817 117 G HN 0.465 nan 8.290 nan 0.000 0.546 118 Y N 1.196 121.513 120.300 0.027 0.000 2.350 118 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 118 Y C 0.774 176.698 175.900 0.040 0.000 1.006 118 Y CA 0.084 58.212 58.100 0.047 0.000 1.166 118 Y CB 1.261 39.754 38.460 0.055 0.000 1.168 118 Y HN 0.720 nan 8.280 nan 0.000 0.502 119 G N 5.815 114.776 108.800 0.268 0.000 2.348 119 G HA2 0.472 4.432 3.960 0.000 0.000 0.312 119 G HA3 0.472 4.432 3.960 0.000 0.000 0.312 119 G C -1.431 173.595 174.900 0.211 0.000 1.126 119 G CA -0.780 44.427 45.100 0.178 0.000 0.865 119 G HN 0.584 nan 8.290 nan 0.000 0.474 120 K N 1.911 122.392 120.400 0.135 0.000 2.464 120 K HA 0.450 4.770 4.320 0.000 0.000 0.253 120 K C -0.925 175.711 176.600 0.061 0.000 0.933 120 K CA -0.867 55.481 56.287 0.103 0.000 0.801 120 K CB 1.981 34.525 32.500 0.073 0.000 1.271 120 K HN 0.385 nan 8.250 nan 0.000 0.430 121 I N 4.274 124.871 120.570 0.045 0.000 2.287 121 I HA 0.067 4.237 4.170 0.000 0.000 0.290 121 I C 1.209 177.337 176.117 0.020 0.000 1.069 121 I CA -0.305 61.013 61.300 0.030 0.000 1.237 121 I CB 1.200 39.216 38.000 0.026 0.000 1.418 121 I HN 0.749 nan 8.210 nan 0.000 0.481 122 T N 0.968 115.533 114.554 0.018 0.000 3.129 122 T HA 0.316 4.666 4.350 0.000 0.000 0.251 122 T C 0.720 175.425 174.700 0.007 0.000 1.117 122 T CA -0.040 62.066 62.100 0.011 0.000 1.034 122 T CB 0.291 69.165 68.868 0.010 0.000 0.968 122 T HN 0.673 nan 8.240 nan 0.000 0.526 123 G N 0.087 108.892 108.800 0.008 0.000 2.600 123 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 123 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 123 G C -0.280 174.624 174.900 0.006 0.000 1.408 123 G CA -0.852 44.251 45.100 0.005 0.000 0.782 123 G HN -0.127 nan 8.290 nan 0.000 0.482 124 K N -0.590 119.812 120.400 0.003 0.000 2.209 124 K HA 0.016 4.337 4.320 0.000 0.000 0.204 124 K C 1.064 177.669 176.600 0.009 0.000 1.048 124 K CA 1.518 57.806 56.287 0.003 0.000 0.940 124 K CB -0.052 32.448 32.500 0.000 0.000 0.729 124 K HN 0.432 nan 8.250 nan 0.000 0.451 125 N N -0.463 118.242 118.700 0.009 0.000 2.451 125 N HA 0.088 4.828 4.740 0.000 0.000 0.271 125 N C -1.355 174.161 175.510 0.010 0.000 1.410 125 N CA -0.249 52.808 53.050 0.011 0.000 0.884 125 N CB 1.091 39.584 38.487 0.011 0.000 1.332 125 N HN -0.013 nan 8.380 nan 0.000 0.498 126 Q N 0.905 120.712 119.800 0.011 0.000 2.281 126 Q HA 0.440 4.780 4.340 0.000 0.000 0.263 126 Q C -2.019 173.990 176.000 0.015 0.000 0.989 126 Q CA -0.593 55.216 55.803 0.011 0.000 0.852 126 Q CB 1.802 30.545 28.738 0.009 0.000 1.337 126 Q HN -0.025 nan 8.270 nan 0.000 0.418 127 V N 2.259 122.182 119.914 0.016 0.000 2.604 127 V HA 0.576 4.696 4.120 0.000 0.000 0.305 127 V C -0.385 175.723 176.094 0.024 0.000 1.043 127 V CA -0.641 61.673 62.300 0.024 0.000 0.888 127 V CB 1.998 33.835 31.823 0.024 0.000 0.995 127 V HN 0.817 nan 8.190 nan 0.000 0.429 128 T N 3.965 118.539 114.554 0.033 0.000 2.788 128 T HA 0.599 4.949 4.350 0.000 0.000 0.296 128 T C 0.175 174.906 174.700 0.052 0.000 1.009 128 T CA -0.155 61.964 62.100 0.032 0.000 0.949 128 T CB 1.162 70.045 68.868 0.026 0.000 0.946 128 T HN 0.970 nan 8.240 nan 0.000 0.453 129 A N 3.556 126.402 122.820 0.043 0.000 2.362 129 A HA 0.571 4.891 4.320 0.000 0.000 0.276 129 A C 0.520 178.137 177.584 0.055 0.000 1.153 129 A CA -0.261 51.810 52.037 0.057 0.000 0.813 129 A CB 0.153 19.166 19.000 0.022 0.000 1.081 129 A HN 0.660 nan 8.150 nan 0.000 0.507 130 T N 4.291 118.897 114.554 0.086 0.000 2.786 130 T HA 0.321 4.671 4.350 0.000 0.000 0.283 130 T C 0.154 174.899 174.700 0.075 0.000 0.992 130 T CA -0.585 61.553 62.100 0.063 0.000 0.954 130 T CB 0.697 69.592 68.868 0.045 0.000 0.934 130 T HN 0.585 nan 8.240 nan 0.000 0.440 131 K N 1.500 121.929 120.400 0.048 0.000 2.102 131 K HA 0.512 4.832 4.320 0.000 0.000 0.244 131 K C 1.385 178.014 176.600 0.048 0.000 1.021 131 K CA -0.521 55.796 56.287 0.049 0.000 0.913 131 K CB 0.621 33.140 32.500 0.032 0.000 1.062 131 K HN 0.590 nan 8.250 nan 0.000 0.485 132 A N 1.042 123.891 122.820 0.049 0.000 2.070 132 A HA -0.125 4.195 4.320 0.000 0.000 0.220 132 A C 0.665 178.266 177.584 0.028 0.000 1.159 132 A CA 1.825 53.889 52.037 0.044 0.000 0.656 132 A CB -0.306 18.721 19.000 0.045 0.000 0.800 132 A HN 0.708 nan 8.150 nan 0.000 0.453 133 D N -2.416 117.999 120.400 0.024 0.000 3.058 133 D HA 0.355 4.995 4.640 0.000 0.000 0.272 133 D C 1.022 177.330 176.300 0.014 0.000 1.350 133 D CA 0.424 54.434 54.000 0.017 0.000 0.863 133 D CB -0.298 40.512 40.800 0.017 0.000 1.064 133 D HN 0.517 nan 8.370 nan 0.000 0.488 134 G N 0.252 109.060 108.800 0.013 0.000 2.435 134 G HA2 -0.272 3.688 3.960 0.000 0.000 0.245 134 G HA3 -0.272 3.688 3.960 0.000 0.000 0.245 134 G C 0.757 175.663 174.900 0.009 0.000 1.073 134 G CA 0.049 45.154 45.100 0.008 0.000 0.638 134 G HN 0.809 nan 8.290 nan 0.000 0.521 135 G N 0.932 109.739 108.800 0.012 0.000 2.406 135 G HA2 0.589 4.549 3.960 0.000 0.000 0.251 135 G HA3 0.589 4.549 3.960 0.000 0.000 0.251 135 G C 0.358 175.266 174.900 0.013 0.000 1.271 135 G CA 1.215 46.322 45.100 0.011 0.000 0.859 135 G HN 1.354 nan 8.290 nan 0.000 0.540 136 T N -0.060 114.500 114.554 0.011 0.000 2.918 136 T HA 0.615 4.965 4.350 0.000 0.000 0.286 136 T C -0.518 174.188 174.700 0.009 0.000 1.026 136 T CA -0.923 61.185 62.100 0.013 0.000 1.031 136 T CB 2.393 71.268 68.868 0.011 0.000 1.046 136 T HN 0.352 nan 8.240 nan 0.000 0.479 137 Q N 1.559 121.365 119.800 0.010 0.000 2.333 137 Q HA 0.485 4.825 4.340 0.000 0.000 0.268 137 Q C -1.224 174.780 176.000 0.006 0.000 1.007 137 Q CA -0.616 55.190 55.803 0.004 0.000 0.810 137 Q CB 2.108 30.843 28.738 -0.005 0.000 1.264 137 Q HN 0.696 nan 8.270 nan 0.000 0.452 138 V N 5.136 125.053 119.914 0.005 0.000 2.407 138 V HA 0.364 4.484 4.120 0.000 0.000 0.278 138 V C -0.045 176.051 176.094 0.003 0.000 1.037 138 V CA -0.511 61.792 62.300 0.006 0.000 0.900 138 V CB 1.221 33.048 31.823 0.006 0.000 0.983 138 V HN 0.559 nan 8.190 nan 0.000 0.459 139 I N 4.496 125.069 120.570 0.004 0.000 2.330 139 I HA 0.333 4.504 4.170 0.000 0.000 0.289 139 I C 0.021 176.140 176.117 0.004 0.000 1.001 139 I CA -0.166 61.135 61.300 0.001 0.000 1.193 139 I CB 1.307 39.305 38.000 -0.003 0.000 1.345 139 I HN 0.488 nan 8.210 nan 0.000 0.461 140 D N 5.004 125.406 120.400 0.004 0.000 2.339 140 D HA 0.229 4.869 4.640 0.000 0.000 0.241 140 D C 0.063 176.366 176.300 0.005 0.000 1.183 140 D CA 0.199 54.203 54.000 0.005 0.000 0.859 140 D CB 1.493 42.297 40.800 0.006 0.000 1.067 140 D HN 0.405 nan 8.370 nan 0.000 0.484 141 T N 1.236 115.792 114.554 0.005 0.000 2.912 141 T HA 0.152 4.502 4.350 0.000 0.000 0.299 141 T C 0.997 175.699 174.700 0.004 0.000 1.052 141 T CA -0.738 61.362 62.100 0.001 0.000 0.996 141 T CB 1.421 70.285 68.868 -0.008 0.000 1.070 141 T HN 0.038 nan 8.240 nan 0.000 0.465 142 K N 2.696 123.096 120.400 -0.000 0.000 1.973 142 K HA 0.085 4.405 4.320 0.000 0.000 0.210 142 K C 0.624 177.230 176.600 0.010 0.000 1.045 142 K CA 1.079 57.370 56.287 0.007 0.000 0.937 142 K CB -0.201 32.304 32.500 0.008 0.000 0.721 142 K HN 0.540 nan 8.250 nan 0.000 0.438 143 N N 0.302 118.988 118.700 -0.023 0.000 2.459 143 N HA 0.386 5.126 4.740 0.000 0.000 0.288 143 N C -0.395 175.120 175.510 0.009 0.000 1.186 143 N CA -0.446 52.613 53.050 0.015 0.000 0.917 143 N CB 1.886 40.338 38.487 -0.059 0.000 1.219 143 N HN -0.022 nan 8.380 nan 0.000 0.525 144 I N 1.366 121.990 120.570 0.089 0.000 2.499 144 I HA 0.301 4.471 4.170 0.000 0.000 0.288 144 I C -0.759 175.430 176.117 0.120 0.000 1.048 144 I CA -0.570 60.770 61.300 0.067 0.000 1.062 144 I CB 2.341 40.380 38.000 0.066 0.000 1.238 144 I HN 0.159 nan 8.210 nan 0.000 0.426 145 L N 7.522 128.766 121.223 0.036 0.000 2.298 145 L HA 0.564 4.904 4.340 0.000 0.000 0.284 145 L C -0.710 176.188 176.870 0.047 0.000 1.013 145 L CA -0.674 54.192 54.840 0.044 0.000 0.824 145 L CB 1.480 43.498 42.059 -0.068 0.000 1.221 145 L HN 0.556 nan 8.230 nan 0.000 0.418 146 I N 5.086 125.703 120.570 0.078 0.000 2.312 146 I HA 0.243 4.413 4.170 0.000 0.000 0.291 146 I C 0.688 176.840 176.117 0.057 0.000 1.031 146 I CA 0.184 61.522 61.300 0.063 0.000 1.293 146 I CB 1.493 39.534 38.000 0.068 0.000 1.403 146 I HN 0.699 nan 8.210 nan 0.000 0.484 147 A N 3.652 126.501 122.820 0.050 0.000 2.812 147 A HA 0.214 4.534 4.320 0.000 0.000 0.294 147 A C 1.033 178.655 177.584 0.064 0.000 1.014 147 A CA -0.288 51.776 52.037 0.044 0.000 1.024 147 A CB -0.434 18.581 19.000 0.025 0.000 1.162 147 A HN 0.719 nan 8.150 nan 0.000 0.511 148 T N -3.234 111.373 114.554 0.089 0.000 3.194 148 T HA 0.416 4.766 4.350 0.000 0.000 0.251 148 T C 1.430 176.233 174.700 0.172 0.000 1.132 148 T CA 0.972 63.155 62.100 0.138 0.000 1.028 148 T CB -0.375 68.615 68.868 0.202 0.000 0.976 148 T HN 1.766 nan 8.240 nan 0.000 0.535 149 G N 1.974 110.845 108.800 0.118 0.000 2.611 149 G HA2 -0.205 3.755 3.960 0.000 0.000 0.301 149 G HA3 -0.205 3.755 3.960 0.000 0.000 0.301 149 G C 0.131 175.123 174.900 0.153 0.000 1.233 149 G CA 0.830 45.993 45.100 0.106 0.000 0.993 149 G HN 1.718 nan 8.290 nan 0.000 0.553 150 S N -0.730 115.044 115.700 0.124 0.000 2.705 150 S HA 0.777 5.247 4.470 0.000 0.000 0.280 150 S C -0.864 173.788 174.600 0.087 0.000 1.174 150 S CA 0.366 58.651 58.200 0.141 0.000 0.823 150 S CB 2.378 65.632 63.200 0.090 0.000 1.162 150 S HN 1.856 nan 8.310 nan 0.000 0.487 151 E N -0.494 119.773 120.200 0.111 0.000 2.433 151 E HA 0.630 4.980 4.350 0.000 0.000 0.278 151 E C -1.421 175.224 176.600 0.075 0.000 0.976 151 E CA -1.366 55.073 56.400 0.066 0.000 0.793 151 E CB 1.351 31.119 29.700 0.114 0.000 1.311 151 E HN 0.438 nan 8.360 nan 0.000 0.460 152 V N 1.644 121.593 119.914 0.058 0.000 2.599 152 V HA 0.054 4.174 4.120 0.000 0.000 0.300 152 V C 0.168 176.306 176.094 0.074 0.000 1.034 152 V CA 0.205 62.544 62.300 0.065 0.000 1.115 152 V CB 0.706 32.563 31.823 0.057 0.000 0.934 152 V HN 0.715 nan 8.190 nan 0.000 0.485 153 T N 8.479 123.077 114.554 0.072 0.000 2.738 153 T HA 0.204 4.554 4.350 0.000 0.000 0.293 153 T C -1.893 172.853 174.700 0.076 0.000 0.913 153 T CA -0.529 61.609 62.100 0.064 0.000 1.103 153 T CB 0.514 69.410 68.868 0.047 0.000 0.880 153 T HN 0.622 nan 8.240 nan 0.000 0.526 154 P HA 0.172 nan 4.420 nan 0.000 0.271 154 P C -0.649 176.725 177.300 0.124 0.000 1.216 154 P CA -0.561 62.599 63.100 0.100 0.000 0.776 154 P CB 0.543 32.289 31.700 0.078 0.000 0.881 155 F N 4.834 124.790 119.950 0.010 0.000 2.411 155 F HA 0.413 4.940 4.527 0.000 0.000 0.350 155 F C -2.200 173.600 175.800 0.000 0.000 1.114 155 F CA -2.974 55.027 58.000 0.002 0.000 1.135 155 F CB 0.378 39.380 39.000 0.004 0.000 1.120 155 F HN 0.163 nan 8.300 nan 0.000 0.495 156 P HA 0.311 nan 4.420 nan 0.000 0.276 156 P C 0.098 177.575 177.300 0.295 0.000 1.243 156 P CA 0.492 63.664 63.100 0.120 0.000 0.768 156 P CB 0.833 32.506 31.700 -0.046 0.000 0.856 157 G N 2.528 111.444 108.800 0.194 0.000 2.137 157 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 157 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 157 G C -0.083 174.885 174.900 0.113 0.000 1.002 157 G CA -0.403 44.787 45.100 0.151 0.000 0.702 157 G HN 0.513 nan 8.290 nan 0.000 0.515 158 I N 0.954 121.591 120.570 0.113 0.000 2.563 158 I HA 0.268 4.438 4.170 0.000 0.000 0.285 158 I C -0.351 175.787 176.117 0.036 0.000 1.123 158 I CA -0.576 60.725 61.300 0.002 0.000 1.059 158 I CB 2.220 40.122 38.000 -0.164 0.000 1.229 158 I HN 0.006 nan 8.210 nan 0.000 0.442 159 T N 6.603 121.167 114.554 0.016 0.000 2.733 159 T HA 0.392 4.742 4.350 0.000 0.000 0.294 159 T C 0.302 175.008 174.700 0.010 0.000 0.956 159 T CA -0.460 61.654 62.100 0.024 0.000 0.987 159 T CB 0.441 69.320 68.868 0.018 0.000 0.920 159 T HN 0.142 nan 8.240 nan 0.000 0.470 160 I N 4.909 125.491 120.570 0.021 0.000 2.741 160 I HA 0.044 4.214 4.170 0.000 0.000 0.288 160 I C 1.257 177.376 176.117 0.004 0.000 1.192 160 I CA -0.181 61.126 61.300 0.011 0.000 1.426 160 I CB 0.031 38.046 38.000 0.025 0.000 1.367 160 I HN 0.714 nan 8.210 nan 0.000 0.563 161 D N 3.818 124.214 120.400 -0.008 0.000 2.469 161 D HA 0.010 4.650 4.640 0.000 0.000 0.213 161 D C 0.504 176.796 176.300 -0.013 0.000 1.135 161 D CA -0.218 53.776 54.000 -0.009 0.000 0.834 161 D CB 0.013 40.804 40.800 -0.015 0.000 1.009 161 D HN 0.374 nan 8.370 nan 0.000 0.507 162 E N -0.055 120.136 120.200 -0.015 0.000 2.320 162 E HA -0.214 4.136 4.350 0.000 0.000 0.234 162 E C -0.320 176.262 176.600 -0.029 0.000 1.183 162 E CA 1.177 57.567 56.400 -0.018 0.000 0.713 162 E CB -1.229 28.466 29.700 -0.007 0.000 1.226 162 E HN 0.550 nan 8.360 nan 0.000 0.382 163 D N -3.448 116.926 120.400 -0.043 0.000 2.617 163 D HA 0.146 4.786 4.640 0.000 0.000 0.124 163 D C 1.202 177.456 176.300 -0.077 0.000 1.490 163 D CA 1.093 55.061 54.000 -0.054 0.000 1.487 163 D CB -0.145 40.630 40.800 -0.041 0.000 1.992 163 D HN 0.074 nan 8.370 nan 0.000 0.237 164 T N -0.290 114.220 114.554 -0.072 0.000 3.023 164 T HA 0.394 4.744 4.350 0.000 0.000 0.249 164 T C 0.884 175.531 174.700 -0.090 0.000 1.050 164 T CA 0.059 62.106 62.100 -0.089 0.000 1.088 164 T CB 1.049 69.874 68.868 -0.073 0.000 0.946 164 T HN 0.103 nan 8.240 nan 0.000 0.480 165 I N 3.501 124.029 120.570 -0.070 0.000 2.354 165 I HA 0.428 4.598 4.170 0.000 0.000 0.286 165 I C -0.428 175.660 176.117 -0.049 0.000 1.007 165 I CA -0.963 60.299 61.300 -0.064 0.000 1.167 165 I CB 1.446 39.413 38.000 -0.054 0.000 1.320 165 I HN 0.027 nan 8.210 nan 0.000 0.458 166 V N 2.752 122.636 119.914 -0.050 0.000 3.166 166 V HA 0.787 4.907 4.120 0.000 0.000 0.317 166 V C 0.051 176.143 176.094 -0.002 0.000 1.136 166 V CA -0.535 61.748 62.300 -0.029 0.000 1.035 166 V CB 1.687 33.484 31.823 -0.043 0.000 1.110 166 V HN 0.671 nan 8.190 nan 0.000 0.450 167 S N 0.126 115.835 115.700 0.015 0.000 2.768 167 S HA 0.408 4.878 4.470 0.000 0.000 0.300 167 S C 1.386 176.014 174.600 0.048 0.000 1.122 167 S CA 0.160 58.382 58.200 0.036 0.000 0.995 167 S CB 1.158 64.379 63.200 0.035 0.000 1.195 167 S HN 1.956 nan 8.310 nan 0.000 0.547 168 S N 0.057 115.794 115.700 0.061 0.000 2.400 168 S HA -0.172 4.298 4.470 0.000 0.000 0.232 168 S C 1.928 176.570 174.600 0.069 0.000 1.025 168 S CA 1.888 60.134 58.200 0.076 0.000 0.993 168 S CB -1.699 61.544 63.200 0.073 0.000 0.808 168 S HN 1.095 nan 8.310 nan 0.000 0.478 169 T N -0.382 114.200 114.554 0.047 0.000 3.014 169 T HA 0.191 4.541 4.350 0.000 0.000 0.263 169 T C 1.934 176.658 174.700 0.040 0.000 1.078 169 T CA 1.106 63.228 62.100 0.038 0.000 1.135 169 T CB -0.856 68.023 68.868 0.018 0.000 0.895 169 T HN 0.460 nan 8.240 nan 0.000 0.480 170 G N 0.699 109.517 108.800 0.030 0.000 2.403 170 G HA2 0.173 4.133 3.960 0.000 0.000 0.216 170 G HA3 0.173 4.133 3.960 0.000 0.000 0.216 170 G C 1.877 176.793 174.900 0.025 0.000 1.154 170 G CA 0.585 45.693 45.100 0.014 0.000 0.784 170 G HN 0.704 nan 8.290 nan 0.000 0.538 171 A N 0.300 123.152 122.820 0.054 0.000 2.067 171 A HA 0.219 4.539 4.320 0.000 0.000 0.219 171 A C 2.150 179.920 177.584 0.311 0.000 1.158 171 A CA 0.683 52.794 52.037 0.125 0.000 0.661 171 A CB -0.227 18.864 19.000 0.152 0.000 0.801 171 A HN 0.349 nan 8.150 nan 0.000 0.452 172 L N -0.886 120.461 121.223 0.206 0.000 2.591 172 L HA 0.111 4.451 4.340 0.000 0.000 0.228 172 L C 1.026 178.012 176.870 0.194 0.000 1.133 172 L CA 0.462 55.420 54.840 0.197 0.000 0.880 172 L CB 0.343 42.457 42.059 0.091 0.000 1.033 172 L HN 0.200 nan 8.230 nan 0.000 0.450 173 S N -0.633 115.180 115.700 0.188 0.000 3.031 173 S HA 0.334 4.804 4.470 0.000 0.000 0.253 173 S C 0.368 175.031 174.600 0.105 0.000 0.996 173 S CA -0.535 57.742 58.200 0.129 0.000 1.098 173 S CB 0.327 63.563 63.200 0.060 0.000 1.042 173 S HN 0.064 nan 8.310 nan 0.000 0.593 174 L N 1.740 123.032 121.223 0.114 0.000 2.516 174 L HA 0.088 4.428 4.340 0.000 0.000 0.288 174 L C 1.444 178.316 176.870 0.005 0.000 1.246 174 L CA 0.333 55.121 54.840 -0.087 0.000 0.844 174 L CB 0.349 42.089 42.059 -0.532 0.000 1.106 174 L HN 0.148 nan 8.230 nan 0.000 0.509 175 K N 0.801 121.169 120.400 -0.052 0.000 2.314 175 K HA 0.031 4.351 4.320 0.000 0.000 0.198 175 K C -0.373 176.222 176.600 -0.008 0.000 1.045 175 K CA 0.584 56.863 56.287 -0.013 0.000 0.988 175 K CB 0.156 32.639 32.500 -0.028 0.000 0.783 175 K HN 0.493 nan 8.250 nan 0.000 0.484 176 K N -0.702 119.665 120.400 -0.055 0.000 2.562 176 K HA 0.227 4.547 4.320 0.000 0.000 0.267 176 K C -0.746 175.801 176.600 -0.087 0.000 0.938 176 K CA -0.980 55.286 56.287 -0.034 0.000 0.840 176 K CB 1.575 34.047 32.500 -0.047 0.000 1.390 176 K HN -0.140 nan 8.250 nan 0.000 0.428 177 V N 1.571 121.492 119.914 0.011 0.000 2.585 177 V HA 0.387 4.507 4.120 0.000 0.000 0.296 177 V C -2.128 173.899 176.094 -0.112 0.000 1.035 177 V CA -0.816 61.492 62.300 0.013 0.000 1.084 177 V CB -0.034 31.891 31.823 0.170 0.000 0.953 177 V HN 0.846 nan 8.190 nan 0.000 0.483 178 P HA 0.192 nan 4.420 nan 0.000 0.275 178 P C 0.407 177.639 177.300 -0.113 0.000 1.228 178 P CA -0.113 62.871 63.100 -0.192 0.000 0.786 178 P CB 1.211 32.744 31.700 -0.278 0.000 0.927 179 E N 0.968 121.115 120.200 -0.089 0.000 2.072 179 E HA -0.119 4.231 4.350 0.000 0.000 0.191 179 E C 0.343 176.905 176.600 -0.064 0.000 0.985 179 E CA 1.161 57.524 56.400 -0.061 0.000 0.801 179 E CB 0.279 29.949 29.700 -0.050 0.000 0.750 179 E HN 0.199 nan 8.360 nan 0.000 0.452 180 K N 0.319 120.672 120.400 -0.079 0.000 2.468 180 K HA 0.356 4.676 4.320 0.000 0.000 0.252 180 K C -1.274 175.266 176.600 -0.100 0.000 0.932 180 K CA -0.660 55.580 56.287 -0.078 0.000 0.794 180 K CB 1.668 34.131 32.500 -0.061 0.000 1.241 180 K HN 0.063 nan 8.250 nan 0.000 0.428 181 M N 4.053 123.591 119.600 -0.104 0.000 2.324 181 M HA 0.405 4.885 4.480 0.000 0.000 0.288 181 M C -1.470 174.780 176.300 -0.085 0.000 1.097 181 M CA -0.883 54.347 55.300 -0.116 0.000 0.928 181 M CB 1.768 34.279 32.600 -0.148 0.000 1.648 181 M HN 0.285 nan 8.290 nan 0.000 0.460 182 V N 4.117 123.990 119.914 -0.068 0.000 2.667 182 V HA 0.894 5.014 4.120 0.000 0.000 0.308 182 V C -1.659 174.426 176.094 -0.014 0.000 1.048 182 V CA -0.381 61.899 62.300 -0.035 0.000 0.928 182 V CB 2.043 33.847 31.823 -0.031 0.000 1.004 182 V HN 0.742 nan 8.190 nan 0.000 0.444 183 V N 6.479 126.413 119.914 0.033 0.000 2.487 183 V HA 0.473 4.593 4.120 0.000 0.000 0.298 183 V C 0.041 176.181 176.094 0.076 0.000 1.028 183 V CA -0.460 61.879 62.300 0.065 0.000 0.860 183 V CB 1.636 33.542 31.823 0.137 0.000 0.991 183 V HN 0.848 nan 8.190 nan 0.000 0.427 184 I N 4.934 125.539 120.570 0.058 0.000 2.347 184 I HA 0.573 4.743 4.170 0.000 0.000 0.294 184 I C 0.863 177.058 176.117 0.129 0.000 1.090 184 I CA 0.450 61.799 61.300 0.082 0.000 1.314 184 I CB 0.536 38.558 38.000 0.037 0.000 1.423 184 I HN 0.893 nan 8.210 nan 0.000 0.503 185 G N 4.538 113.425 108.800 0.144 0.000 3.438 185 G HA2 0.094 4.054 3.960 0.000 0.000 0.684 185 G HA3 0.094 4.054 3.960 0.000 0.000 0.684 185 G C -0.199 174.791 174.900 0.150 0.000 1.192 185 G CA -0.392 44.794 45.100 0.144 0.000 1.013 185 G HN 0.879 nan 8.290 nan 0.000 0.530 186 A N 1.748 124.645 122.820 0.128 0.000 2.797 186 A HA 0.729 5.049 4.320 0.000 0.000 0.287 186 A C 1.503 179.151 177.584 0.108 0.000 1.369 186 A CA 1.153 53.276 52.037 0.144 0.000 0.968 186 A CB -0.287 18.775 19.000 0.104 0.000 1.069 186 A HN 2.050 nan 8.150 nan 0.000 0.571 187 G N -1.307 107.566 108.800 0.121 0.000 2.553 187 G HA2 0.345 4.305 3.960 0.000 0.000 0.278 187 G HA3 0.345 4.305 3.960 0.000 0.000 0.278 187 G C 1.105 176.115 174.900 0.182 0.000 1.349 187 G CA 0.167 45.345 45.100 0.130 0.000 1.037 187 G HN 0.111 nan 8.290 nan 0.000 0.508 188 V N 0.094 120.121 119.914 0.188 0.000 2.255 188 V HA -0.193 3.927 4.120 0.000 0.000 0.247 188 V C 2.848 179.064 176.094 0.204 0.000 1.051 188 V CA 1.827 64.252 62.300 0.208 0.000 1.018 188 V CB -0.696 31.237 31.823 0.184 0.000 0.641 188 V HN 0.575 nan 8.190 nan 0.000 0.445 189 I N 0.396 121.070 120.570 0.172 0.000 2.315 189 I HA -0.141 4.029 4.170 0.000 0.000 0.248 189 I C 2.582 178.811 176.117 0.187 0.000 1.117 189 I CA 1.448 62.846 61.300 0.162 0.000 1.404 189 I CB -0.941 37.137 38.000 0.131 0.000 1.071 189 I HN 0.410 nan 8.210 nan 0.000 0.419 190 G N 1.008 109.925 108.800 0.194 0.000 2.491 190 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 190 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 190 G C 1.670 176.754 174.900 0.308 0.000 1.180 190 G CA 1.530 46.765 45.100 0.224 0.000 0.774 190 G HN 0.409 nan 8.290 nan 0.000 0.562 191 V N -1.760 118.353 119.914 0.332 0.000 3.541 191 V HA 0.223 4.343 4.120 0.000 0.000 0.267 191 V C 1.927 178.282 176.094 0.436 0.000 1.213 191 V CA 1.651 64.227 62.300 0.459 0.000 1.149 191 V CB -0.027 32.004 31.823 0.347 0.000 0.822 191 V HN 0.449 nan 8.190 nan 0.000 0.462 192 E N 0.426 120.811 120.200 0.307 0.000 2.024 192 E HA -0.026 4.324 4.350 0.000 0.000 0.190 192 E C 2.074 178.775 176.600 0.167 0.000 0.974 192 E CA 1.060 57.598 56.400 0.231 0.000 0.810 192 E CB -0.209 29.607 29.700 0.193 0.000 0.775 192 E HN 0.449 nan 8.360 nan 0.000 0.453 193 L N 1.020 122.346 121.223 0.172 0.000 2.042 193 L HA -0.127 4.213 4.340 0.000 0.000 0.210 193 L C 2.406 179.418 176.870 0.236 0.000 1.076 193 L CA 2.025 56.973 54.840 0.181 0.000 0.749 193 L CB -1.185 41.004 42.059 0.216 0.000 0.893 193 L HN 0.220 nan 8.230 nan 0.000 0.432 194 G N -2.491 106.444 108.800 0.224 0.000 2.422 194 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 194 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 194 G C 1.848 176.648 174.900 -0.166 0.000 1.146 194 G CA 0.940 46.081 45.100 0.068 0.000 0.769 194 G HN 0.394 nan 8.290 nan 0.000 0.547 195 S N -0.634 115.089 115.700 0.037 0.000 2.419 195 S HA -0.060 4.410 4.470 0.000 0.000 0.233 195 S C 2.457 176.987 174.600 -0.118 0.000 1.016 195 S CA 1.099 59.282 58.200 -0.029 0.000 0.974 195 S CB -0.121 63.190 63.200 0.184 0.000 0.786 195 S HN 0.159 nan 8.310 nan 0.000 0.492 196 V N -0.322 119.496 119.914 -0.159 0.000 2.283 196 V HA -0.105 4.015 4.120 0.000 0.000 0.243 196 V C 1.804 177.656 176.094 -0.403 0.000 1.039 196 V CA 1.583 63.674 62.300 -0.349 0.000 1.016 196 V CB -0.741 30.730 31.823 -0.588 0.000 0.650 196 V HN 0.655 nan 8.190 nan 0.000 0.449 197 W N -0.542 120.675 121.300 -0.138 0.000 2.584 197 W HA -0.042 4.618 4.660 0.000 0.000 0.264 197 W C 2.581 178.984 176.519 -0.194 0.000 1.264 197 W CA 0.608 57.860 57.345 -0.155 0.000 1.306 197 W CB -0.255 29.119 29.460 -0.143 0.000 1.110 197 W HN 0.146 nan 8.180 nan 0.000 0.606 198 Q N 1.382 121.134 119.800 -0.081 0.000 2.050 198 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 198 Q C 1.967 177.881 176.000 -0.143 0.000 0.980 198 Q CA 1.635 57.321 55.803 -0.194 0.000 0.840 198 Q CB -0.327 28.167 28.738 -0.406 0.000 0.898 198 Q HN 0.326 nan 8.270 nan 0.000 0.424 199 R N -0.452 119.951 120.500 -0.162 0.000 2.237 199 R HA -0.074 4.266 4.340 0.000 0.000 0.219 199 R C 1.281 177.572 176.300 -0.015 0.000 1.080 199 R CA 0.420 56.431 56.100 -0.147 0.000 0.995 199 R CB 0.093 30.301 30.300 -0.154 0.000 0.875 199 R HN 0.121 nan 8.270 nan 0.000 0.462 200 L N -0.922 120.257 121.223 -0.073 0.000 2.700 200 L HA 0.275 4.615 4.340 0.000 0.000 0.234 200 L C 1.175 178.007 176.870 -0.064 0.000 1.156 200 L CA 0.801 55.557 54.840 -0.140 0.000 0.946 200 L CB 0.592 42.532 42.059 -0.197 0.000 1.216 200 L HN 0.384 nan 8.230 nan 0.000 0.493 201 G N -1.068 107.721 108.800 -0.018 0.000 2.981 201 G HA2 -0.160 3.800 3.960 0.000 0.000 0.199 201 G HA3 -0.160 3.800 3.960 0.000 0.000 0.199 201 G C 0.607 175.499 174.900 -0.014 0.000 1.586 201 G CA -0.057 45.035 45.100 -0.013 0.000 1.162 201 G HN 0.528 nan 8.290 nan 0.000 0.538 202 A N 1.069 123.890 122.820 0.002 0.000 2.622 202 A HA 0.306 4.627 4.320 0.000 0.000 0.236 202 A C 0.380 177.924 177.584 -0.066 0.000 1.003 202 A CA 1.450 53.471 52.037 -0.027 0.000 0.781 202 A CB -0.049 18.953 19.000 0.003 0.000 0.902 202 A HN 0.802 nan 8.150 nan 0.000 0.496 203 D N 2.134 122.492 120.400 -0.071 0.000 2.339 203 D HA 0.409 5.050 4.640 0.000 0.000 0.241 203 D C -0.664 175.567 176.300 -0.114 0.000 1.183 203 D CA 0.153 54.105 54.000 -0.080 0.000 0.859 203 D CB 0.658 41.425 40.800 -0.055 0.000 1.067 203 D HN 0.161 nan 8.370 nan 0.000 0.484 204 V N 3.412 123.222 119.914 -0.173 0.000 2.628 204 V HA 0.511 4.631 4.120 0.000 0.000 0.306 204 V C 0.210 176.216 176.094 -0.148 0.000 1.045 204 V CA -0.552 61.614 62.300 -0.224 0.000 0.905 204 V CB 2.288 33.816 31.823 -0.491 0.000 0.997 204 V HN 0.583 nan 8.190 nan 0.000 0.436 205 T N 3.311 117.824 114.554 -0.068 0.000 2.928 205 T HA 0.695 5.045 4.350 0.000 0.000 0.296 205 T C -0.387 174.339 174.700 0.042 0.000 1.000 205 T CA -0.330 61.761 62.100 -0.014 0.000 0.989 205 T CB 1.635 70.490 68.868 -0.021 0.000 1.005 205 T HN 0.924 nan 8.240 nan 0.000 0.442 206 A N 2.630 125.464 122.820 0.023 0.000 2.305 206 A HA 0.761 5.081 4.320 0.000 0.000 0.322 206 A C -0.375 177.281 177.584 0.121 0.000 1.187 206 A CA -0.625 51.469 52.037 0.096 0.000 0.825 206 A CB 0.724 19.797 19.000 0.122 0.000 1.164 206 A HN 0.688 nan 8.150 nan 0.000 0.498 207 V N 2.894 122.882 119.914 0.123 0.000 2.304 207 V HA 0.365 4.485 4.120 0.000 0.000 0.278 207 V C -0.273 175.908 176.094 0.144 0.000 1.018 207 V CA -0.363 62.009 62.300 0.120 0.000 0.814 207 V CB 0.812 32.688 31.823 0.089 0.000 1.021 207 V HN 0.969 nan 8.190 nan 0.000 0.440 208 E N 2.829 123.112 120.200 0.139 0.000 2.166 208 E HA 0.388 4.738 4.350 0.000 0.000 0.275 208 E C 0.257 176.943 176.600 0.145 0.000 0.941 208 E CA -0.628 55.852 56.400 0.132 0.000 0.784 208 E CB 1.316 31.052 29.700 0.059 0.000 1.115 208 E HN 0.364 nan 8.360 nan 0.000 0.399 209 F N 4.231 124.205 119.950 0.040 0.000 2.075 209 F HA -0.011 4.516 4.527 0.000 0.000 0.297 209 F C 0.475 176.286 175.800 0.017 0.000 1.113 209 F CA 0.987 59.009 58.000 0.036 0.000 1.218 209 F CB -0.028 38.996 39.000 0.041 0.000 0.984 209 F HN 0.461 nan 8.300 nan 0.000 0.472 210 L N -0.407 120.849 121.223 0.055 0.000 2.425 210 L HA 0.177 4.517 4.340 0.000 0.000 0.225 210 L C 1.964 178.792 176.870 -0.070 0.000 1.222 210 L CA 1.034 55.854 54.840 -0.034 0.000 0.832 210 L CB -0.510 41.547 42.059 -0.004 0.000 1.238 210 L HN 0.139 nan 8.230 nan 0.000 0.533 211 G N -1.306 107.505 108.800 0.020 0.000 3.434 211 G HA2 0.174 4.135 3.960 0.000 0.000 0.258 211 G HA3 0.174 4.135 3.960 0.000 0.000 0.258 211 G C -0.026 174.927 174.900 0.087 0.000 1.128 211 G CA 0.249 45.365 45.100 0.027 0.000 0.792 211 G HN 0.721 nan 8.290 nan 0.000 0.539 212 H N -2.599 116.424 119.070 -0.079 0.000 3.014 212 H HA 0.480 5.036 4.556 0.000 0.000 0.337 212 H C -1.838 173.424 175.328 -0.110 0.000 1.320 212 H CA -0.862 55.118 56.048 -0.113 0.000 1.128 212 H CB 0.985 30.686 29.762 -0.101 0.000 1.862 212 H HN -0.167 nan 8.280 nan 0.000 0.536 213 V N 0.547 120.343 119.914 -0.196 0.000 2.617 213 V HA 0.504 4.624 4.120 0.000 0.000 0.298 213 V C 1.296 177.403 176.094 0.022 0.000 1.048 213 V CA 0.815 62.990 62.300 -0.209 0.000 0.964 213 V CB 0.892 32.449 31.823 -0.443 0.000 1.004 213 V HN 1.244 nan 8.190 nan 0.000 0.466 214 G N 2.423 111.267 108.800 0.073 0.000 2.211 214 G HA2 0.247 4.207 3.960 0.000 0.000 0.201 214 G HA3 0.247 4.207 3.960 0.000 0.000 0.201 214 G C 0.730 175.737 174.900 0.179 0.000 0.997 214 G CA -0.044 45.168 45.100 0.185 0.000 0.652 214 G HN 2.257 nan 8.290 nan 0.000 0.500 215 G N -1.485 107.371 108.800 0.093 0.000 2.795 215 G HA2 0.285 4.245 3.960 0.000 0.000 0.664 215 G HA3 0.285 4.245 3.960 0.000 0.000 0.664 215 G C 0.669 175.707 174.900 0.231 0.000 1.381 215 G CA 0.652 45.840 45.100 0.146 0.000 0.853 215 G HN 2.051 nan 8.290 nan 0.000 0.545 216 V N -0.727 119.308 119.914 0.202 0.000 2.788 216 V HA 0.514 4.634 4.120 0.000 0.000 0.307 216 V C 1.804 178.011 176.094 0.187 0.000 1.069 216 V CA 1.378 63.789 62.300 0.184 0.000 1.173 216 V CB 0.722 32.628 31.823 0.138 0.000 0.925 216 V HN 3.049 nan 8.190 nan 0.000 0.492 217 G N 3.098 111.948 108.800 0.083 0.000 2.175 217 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 217 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 217 G C 0.125 174.881 174.900 -0.240 0.000 0.982 217 G CA 0.149 45.281 45.100 0.053 0.000 0.641 217 G HN 1.138 nan 8.290 nan 0.000 0.527 218 I N 1.252 121.546 120.570 -0.460 0.000 2.779 218 I HA 0.325 4.495 4.170 0.000 0.000 0.285 218 I C 0.489 176.171 176.117 -0.724 0.000 1.134 218 I CA -0.336 60.341 61.300 -1.039 0.000 1.398 218 I CB 0.634 38.172 38.000 -0.771 0.000 1.404 218 I HN 0.163 nan 8.210 nan 0.000 0.587 219 D N 5.343 125.245 120.400 -0.832 0.000 2.389 219 D HA 0.020 4.660 4.640 0.000 0.000 0.247 219 D C 0.919 176.952 176.300 -0.445 0.000 1.128 219 D CA -0.165 53.445 54.000 -0.649 0.000 0.884 219 D CB 1.010 41.290 40.800 -0.867 0.000 1.194 219 D HN 0.353 nan 8.370 nan 0.000 0.441 220 M N 2.441 121.830 119.600 -0.352 0.000 2.080 220 M HA -0.137 4.343 4.480 0.000 0.000 0.260 220 M C 1.784 177.966 176.300 -0.197 0.000 1.068 220 M CA 1.559 56.694 55.300 -0.276 0.000 1.109 220 M CB -1.027 31.436 32.600 -0.229 0.000 1.342 220 M HN 0.726 nan 8.290 nan 0.000 0.405 221 E N 0.343 120.435 120.200 -0.181 0.000 2.072 221 E HA -0.187 4.163 4.350 0.000 0.000 0.191 221 E C 2.062 178.601 176.600 -0.101 0.000 0.985 221 E CA 1.330 57.659 56.400 -0.117 0.000 0.801 221 E CB -0.259 29.383 29.700 -0.095 0.000 0.750 221 E HN 0.593 nan 8.360 nan 0.000 0.452 222 I N -0.203 120.279 120.570 -0.147 0.000 2.394 222 I HA -0.184 3.986 4.170 0.000 0.000 0.251 222 I C 2.419 178.507 176.117 -0.048 0.000 1.136 222 I CA 1.656 62.901 61.300 -0.092 0.000 1.425 222 I CB -0.431 37.512 38.000 -0.095 0.000 1.079 222 I HN 0.120 nan 8.210 nan 0.000 0.425 223 S N 1.633 117.271 115.700 -0.104 0.000 2.356 223 S HA -0.243 4.227 4.470 0.000 0.000 0.223 223 S C 2.015 176.643 174.600 0.047 0.000 1.032 223 S CA 1.801 60.005 58.200 0.008 0.000 1.005 223 S CB -0.216 62.965 63.200 -0.031 0.000 0.867 223 S HN 0.465 nan 8.310 nan 0.000 0.449 224 K N 1.933 122.317 120.400 -0.026 0.000 2.032 224 K HA 0.028 4.348 4.320 0.000 0.000 0.209 224 K C 2.047 178.642 176.600 -0.009 0.000 1.048 224 K CA 1.860 58.123 56.287 -0.040 0.000 0.927 224 K CB -0.561 31.910 32.500 -0.049 0.000 0.712 224 K HN 0.393 nan 8.250 nan 0.000 0.441 225 N N -0.095 118.620 118.700 0.025 0.000 2.166 225 N HA -0.154 4.586 4.740 0.000 0.000 0.186 225 N C 1.561 177.134 175.510 0.105 0.000 1.019 225 N CA 0.817 53.898 53.050 0.052 0.000 0.856 225 N CB -0.411 38.108 38.487 0.054 0.000 0.993 225 N HN 0.101 nan 8.380 nan 0.000 0.426 226 F N 2.241 122.168 119.950 -0.038 0.000 2.065 226 F HA -0.244 4.283 4.527 0.000 0.000 0.298 226 F C 2.535 178.302 175.800 -0.056 0.000 1.112 226 F CA 1.818 59.800 58.000 -0.031 0.000 1.212 226 F CB -0.762 38.212 39.000 -0.042 0.000 0.975 226 F HN 0.128 nan 8.300 nan 0.000 0.476 227 Q N -0.108 119.531 119.800 -0.270 0.000 2.170 227 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 227 Q C 2.413 178.280 176.000 -0.221 0.000 0.976 227 Q CA 1.495 57.008 55.803 -0.482 0.000 0.858 227 Q CB -0.186 28.259 28.738 -0.489 0.000 0.907 227 Q HN 0.424 nan 8.270 nan 0.000 0.433 228 R N -0.096 120.343 120.500 -0.102 0.000 2.092 228 R HA -0.058 4.282 4.340 0.000 0.000 0.231 228 R C 2.254 178.558 176.300 0.006 0.000 1.119 228 R CA 1.286 57.371 56.100 -0.025 0.000 0.970 228 R CB -0.007 30.292 30.300 -0.002 0.000 0.864 228 R HN 0.353 nan 8.270 nan 0.000 0.440 229 I N 0.226 120.798 120.570 0.004 0.000 2.233 229 I HA -0.217 3.953 4.170 0.000 0.000 0.243 229 I C 1.904 178.049 176.117 0.047 0.000 1.093 229 I CA 0.974 62.303 61.300 0.049 0.000 1.380 229 I CB -0.797 37.261 38.000 0.095 0.000 1.067 229 I HN 0.156 nan 8.210 nan 0.000 0.413 230 L N 0.748 121.954 121.223 -0.029 0.000 2.127 230 L HA -0.186 4.154 4.340 0.000 0.000 0.211 230 L C 2.626 179.615 176.870 0.198 0.000 1.089 230 L CA 1.661 56.545 54.840 0.072 0.000 0.757 230 L CB -1.195 40.829 42.059 -0.058 0.000 0.899 230 L HN 0.327 nan 8.230 nan 0.000 0.434 231 Q N -0.894 119.005 119.800 0.165 0.000 2.119 231 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 231 Q C 1.916 177.987 176.000 0.118 0.000 0.972 231 Q CA 1.175 57.081 55.803 0.171 0.000 0.847 231 Q CB 0.013 28.837 28.738 0.143 0.000 0.903 231 Q HN 0.446 nan 8.270 nan 0.000 0.433 232 K N 0.188 120.645 120.400 0.096 0.000 2.486 232 K HA -0.061 4.259 4.320 0.000 0.000 0.194 232 K C 1.324 177.978 176.600 0.091 0.000 1.033 232 K CA 0.482 56.820 56.287 0.084 0.000 1.004 232 K CB 0.266 32.813 32.500 0.077 0.000 0.798 232 K HN 0.234 nan 8.250 nan 0.000 0.495 233 Q N -0.761 119.100 119.800 0.101 0.000 2.360 233 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 233 Q C 0.797 176.829 176.000 0.054 0.000 0.915 233 Q CA 0.376 56.227 55.803 0.079 0.000 0.943 233 Q CB 0.995 29.776 28.738 0.071 0.000 1.064 233 Q HN 0.470 nan 8.270 nan 0.000 0.511 234 G N 0.494 109.339 108.800 0.075 0.000 2.231 234 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 234 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 234 G C -0.212 174.713 174.900 0.041 0.000 0.996 234 G CA -0.636 44.487 45.100 0.039 0.000 0.645 234 G HN 0.295 nan 8.290 nan 0.000 0.498 235 F N 3.253 123.146 119.950 -0.096 0.000 2.543 235 F HA 0.526 5.053 4.527 0.000 0.000 0.375 235 F C 0.833 176.441 175.800 -0.320 0.000 1.075 235 F CA -0.342 57.517 58.000 -0.234 0.000 1.225 235 F CB 0.549 39.419 39.000 -0.216 0.000 1.099 235 F HN 0.009 nan 8.300 nan 0.000 0.561 236 K N 5.829 126.248 120.400 0.032 0.000 2.164 236 K HA 0.478 4.798 4.320 0.000 0.000 0.258 236 K C -1.421 174.962 176.600 -0.362 0.000 0.951 236 K CA -0.569 55.661 56.287 -0.095 0.000 0.844 236 K CB 1.523 34.008 32.500 -0.025 0.000 1.099 236 K HN 0.362 nan 8.250 nan 0.000 0.435 237 F N 1.307 121.268 119.950 0.017 0.000 2.540 237 F HA 0.335 4.862 4.527 0.000 0.000 0.317 237 F C 0.035 175.827 175.800 -0.013 0.000 1.104 237 F CA -0.964 57.017 58.000 -0.032 0.000 0.913 237 F CB 1.782 40.710 39.000 -0.120 0.000 1.170 237 F HN 0.142 nan 8.300 nan 0.000 0.450 238 K N 3.993 124.502 120.400 0.180 0.000 2.419 238 K HA 0.500 4.820 4.320 0.000 0.000 0.244 238 K C -0.858 175.800 176.600 0.097 0.000 1.045 238 K CA -0.042 56.310 56.287 0.107 0.000 1.004 238 K CB 0.344 32.889 32.500 0.076 0.000 1.376 238 K HN 0.514 nan 8.250 nan 0.000 0.460 239 L N 1.593 122.853 121.223 0.063 0.000 2.479 239 L HA 0.280 4.621 4.340 0.000 0.000 0.249 239 L C 0.407 177.261 176.870 -0.026 0.000 1.178 239 L CA -0.744 54.102 54.840 0.010 0.000 0.811 239 L CB 0.225 42.266 42.059 -0.031 0.000 1.187 239 L HN 0.711 nan 8.230 nan 0.000 0.480 240 N N -1.368 117.281 118.700 -0.084 0.000 2.716 240 N HA -0.177 4.563 4.740 0.000 0.000 0.250 240 N C -0.741 174.680 175.510 -0.148 0.000 1.033 240 N CA 0.836 53.775 53.050 -0.186 0.000 0.727 240 N CB -1.128 37.267 38.487 -0.154 0.000 0.950 240 N HN 0.631 nan 8.380 nan 0.000 0.541 241 T N -0.197 114.325 114.554 -0.053 0.000 2.930 241 T HA 0.582 4.932 4.350 0.000 0.000 0.290 241 T C -0.290 174.504 174.700 0.156 0.000 1.052 241 T CA -0.829 61.290 62.100 0.032 0.000 1.017 241 T CB 2.392 71.294 68.868 0.056 0.000 1.137 241 T HN 0.234 nan 8.240 nan 0.000 0.511 242 K N 0.977 121.501 120.400 0.207 0.000 2.464 242 K HA 0.645 4.965 4.320 0.000 0.000 0.253 242 K C -1.183 175.548 176.600 0.218 0.000 0.933 242 K CA -0.803 55.685 56.287 0.336 0.000 0.801 242 K CB 2.123 34.870 32.500 0.413 0.000 1.271 242 K HN 0.444 nan 8.250 nan 0.000 0.430 243 V N 3.923 123.979 119.914 0.235 0.000 2.406 243 V HA 0.216 4.336 4.120 0.000 0.000 0.272 243 V C 0.412 176.625 176.094 0.198 0.000 1.043 243 V CA 0.275 62.663 62.300 0.146 0.000 0.915 243 V CB 1.021 32.839 31.823 -0.009 0.000 0.988 243 V HN 0.990 nan 8.190 nan 0.000 0.466 244 T N 5.147 119.774 114.554 0.122 0.000 2.896 244 T HA 0.358 4.708 4.350 0.000 0.000 0.263 244 T C 0.736 175.495 174.700 0.100 0.000 1.050 244 T CA 1.112 63.284 62.100 0.120 0.000 1.140 244 T CB -0.097 68.817 68.868 0.077 0.000 0.877 244 T HN 1.377 nan 8.240 nan 0.000 0.457 245 G N -0.270 108.544 108.800 0.023 0.000 2.443 245 G HA2 0.550 4.510 3.960 0.000 0.000 0.303 245 G HA3 0.550 4.510 3.960 0.000 0.000 0.303 245 G C -1.707 173.154 174.900 -0.065 0.000 1.613 245 G CA -0.317 44.772 45.100 -0.019 0.000 0.879 245 G HN 0.368 nan 8.290 nan 0.000 0.632 246 A N 0.308 123.067 122.820 -0.102 0.000 2.337 246 A HA 1.008 5.328 4.320 0.000 0.000 0.331 246 A C 0.205 177.754 177.584 -0.058 0.000 1.137 246 A CA -0.040 51.942 52.037 -0.092 0.000 0.807 246 A CB 2.154 21.074 19.000 -0.133 0.000 1.250 246 A HN 2.142 nan 8.150 nan 0.000 0.468 247 T N -0.358 114.168 114.554 -0.047 0.000 2.900 247 T HA 0.589 4.939 4.350 0.000 0.000 0.303 247 T C -1.134 173.544 174.700 -0.037 0.000 1.142 247 T CA -0.678 61.401 62.100 -0.035 0.000 1.007 247 T CB 1.505 70.360 68.868 -0.022 0.000 1.156 247 T HN 0.731 nan 8.240 nan 0.000 0.490 248 K N 2.954 123.335 120.400 -0.033 0.000 2.253 248 K HA 0.473 4.793 4.320 0.000 0.000 0.277 248 K C -0.074 176.510 176.600 -0.028 0.000 1.053 248 K CA -0.483 55.784 56.287 -0.034 0.000 0.892 248 K CB 0.595 33.074 32.500 -0.035 0.000 1.102 248 K HN 0.559 nan 8.250 nan 0.000 0.469 249 K N 1.698 122.081 120.400 -0.029 0.000 2.138 249 K HA 0.039 4.359 4.320 0.000 0.000 0.251 249 K C 1.043 177.629 176.600 -0.022 0.000 1.015 249 K CA 0.360 56.633 56.287 -0.024 0.000 0.917 249 K CB 0.993 33.479 32.500 -0.024 0.000 1.021 249 K HN 0.868 nan 8.250 nan 0.000 0.485 250 S N 0.088 115.776 115.700 -0.019 0.000 2.382 250 S HA -0.162 4.308 4.470 0.000 0.000 0.228 250 S C 0.566 175.154 174.600 -0.019 0.000 1.027 250 S CA 1.198 59.388 58.200 -0.017 0.000 0.991 250 S CB -0.521 62.670 63.200 -0.014 0.000 0.823 250 S HN 0.724 nan 8.310 nan 0.000 0.469 251 D N 0.650 121.037 120.400 -0.021 0.000 2.398 251 D HA 0.463 5.103 4.640 0.000 0.000 0.247 251 D C 1.433 177.715 176.300 -0.029 0.000 1.227 251 D CA -0.066 53.921 54.000 -0.023 0.000 0.980 251 D CB -0.126 40.660 40.800 -0.022 0.000 1.106 251 D HN 0.094 nan 8.370 nan 0.000 0.493 252 G N -0.970 107.811 108.800 -0.032 0.000 2.535 252 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 252 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 252 G C 0.628 175.501 174.900 -0.045 0.000 1.122 252 G CA 0.412 45.488 45.100 -0.040 0.000 0.769 252 G HN 0.298 nan 8.290 nan 0.000 0.549 253 K N -0.033 120.342 120.400 -0.041 0.000 2.319 253 K HA 0.439 4.759 4.320 0.000 0.000 0.265 253 K C -0.081 176.492 176.600 -0.045 0.000 1.000 253 K CA -0.343 55.917 56.287 -0.045 0.000 0.943 253 K CB 1.153 33.631 32.500 -0.038 0.000 0.950 253 K HN 0.248 nan 8.250 nan 0.000 0.485 254 I N -0.374 120.165 120.570 -0.051 0.000 2.509 254 I HA 0.385 4.555 4.170 0.000 0.000 0.293 254 I C -1.228 174.860 176.117 -0.048 0.000 1.020 254 I CA -0.510 60.759 61.300 -0.051 0.000 1.088 254 I CB 1.988 39.951 38.000 -0.062 0.000 1.267 254 I HN 0.373 nan 8.210 nan 0.000 0.430 255 D N 6.496 126.870 120.400 -0.043 0.000 2.303 255 D HA 0.448 5.088 4.640 0.000 0.000 0.236 255 D C -0.655 175.618 176.300 -0.044 0.000 1.068 255 D CA -0.002 53.975 54.000 -0.037 0.000 0.830 255 D CB 1.974 42.757 40.800 -0.027 0.000 1.109 255 D HN 0.507 nan 8.370 nan 0.000 0.496 256 V N 0.581 120.467 119.914 -0.047 0.000 2.547 256 V HA 0.710 4.830 4.120 0.000 0.000 0.299 256 V C -0.123 175.952 176.094 -0.031 0.000 1.040 256 V CA -0.553 61.714 62.300 -0.055 0.000 0.913 256 V CB 1.945 33.723 31.823 -0.074 0.000 0.992 256 V HN 0.373 nan 8.190 nan 0.000 0.449 257 S N 6.221 121.906 115.700 -0.024 0.000 2.422 257 S HA 0.676 5.146 4.470 0.000 0.000 0.308 257 S C -0.034 174.576 174.600 0.017 0.000 1.097 257 S CA -0.538 57.662 58.200 0.000 0.000 1.099 257 S CB 0.517 63.722 63.200 0.009 0.000 0.976 257 S HN 0.930 nan 8.310 nan 0.000 0.471 258 I N 0.490 121.075 120.570 0.025 0.000 3.076 258 I HA 0.846 5.016 4.170 0.000 0.000 0.313 258 I C -0.341 175.808 176.117 0.053 0.000 1.053 258 I CA -0.816 60.512 61.300 0.046 0.000 1.048 258 I CB 1.777 39.802 38.000 0.042 0.000 1.264 258 I HN 0.518 nan 8.210 nan 0.000 0.498 259 E N 1.309 121.550 120.200 0.068 0.000 2.388 259 E HA 0.556 4.906 4.350 0.000 0.000 0.282 259 E C -1.442 175.193 176.600 0.059 0.000 1.026 259 E CA -0.910 55.526 56.400 0.060 0.000 0.820 259 E CB 2.102 31.843 29.700 0.069 0.000 1.226 259 E HN 0.980 nan 8.360 nan 0.000 0.432 260 A N 2.100 124.941 122.820 0.034 0.000 2.546 260 A HA 0.397 4.717 4.320 0.000 0.000 0.243 260 A C 1.231 178.820 177.584 0.009 0.000 1.063 260 A CA 0.869 52.912 52.037 0.009 0.000 0.757 260 A CB 0.348 19.347 19.000 -0.001 0.000 0.991 260 A HN 0.798 nan 8.150 nan 0.000 0.503 261 A N 2.842 125.628 122.820 -0.056 0.000 1.927 261 A HA -0.141 4.179 4.320 0.000 0.000 0.220 261 A C 2.314 179.882 177.584 -0.027 0.000 1.185 261 A CA 2.710 54.680 52.037 -0.112 0.000 0.639 261 A CB -0.986 17.641 19.000 -0.622 0.000 0.820 261 A HN 1.375 nan 8.150 nan 0.000 0.451 262 S N -0.767 114.901 115.700 -0.052 0.000 2.349 262 S HA 0.396 4.866 4.470 0.000 0.000 0.167 262 S C 1.827 176.438 174.600 0.018 0.000 1.027 262 S CA 0.430 58.626 58.200 -0.007 0.000 1.284 262 S CB -1.602 61.583 63.200 -0.027 0.000 0.774 262 S HN 0.965 nan 8.310 nan 0.000 0.448 263 G N 1.250 110.053 108.800 0.007 0.000 1.858 263 G HA2 0.268 4.228 3.960 0.000 0.000 0.773 263 G HA3 0.268 4.228 3.960 0.000 0.000 0.773 263 G C 0.559 175.472 174.900 0.022 0.000 1.229 263 G CA 0.500 45.607 45.100 0.013 0.000 1.133 263 G HN 1.623 nan 8.290 nan 0.000 0.525 264 G N -1.785 107.026 108.800 0.019 0.000 5.114 264 G HA2 0.386 4.346 3.960 0.000 0.000 0.209 264 G HA3 0.386 4.346 3.960 0.000 0.000 0.209 264 G C -0.231 174.682 174.900 0.020 0.000 1.021 264 G CA -0.388 44.727 45.100 0.025 0.000 0.608 264 G HN 0.299 nan 8.290 nan 0.000 0.360 265 K N 1.826 122.236 120.400 0.018 0.000 2.127 265 K HA 0.493 4.813 4.320 0.000 0.000 0.261 265 K C 0.929 177.541 176.600 0.020 0.000 1.129 265 K CA -0.174 56.122 56.287 0.016 0.000 0.993 265 K CB 0.654 33.161 32.500 0.012 0.000 1.410 265 K HN 0.530 nan 8.250 nan 0.000 0.380 266 A N 2.315 125.148 122.820 0.021 0.000 2.448 266 A HA 0.201 4.521 4.320 0.000 0.000 0.239 266 A C 0.309 177.904 177.584 0.018 0.000 1.080 266 A CA 0.251 52.301 52.037 0.022 0.000 0.779 266 A CB 0.299 19.312 19.000 0.021 0.000 1.026 266 A HN 0.736 nan 8.150 nan 0.000 0.499 267 E N -0.372 119.838 120.200 0.017 0.000 2.389 267 E HA 0.448 4.798 4.350 0.000 0.000 0.281 267 E C -2.178 174.428 176.600 0.010 0.000 1.111 267 E CA -0.624 55.784 56.400 0.013 0.000 0.869 267 E CB 1.342 31.051 29.700 0.014 0.000 1.259 267 E HN 0.522 nan 8.360 nan 0.000 0.434 268 V N 3.496 123.413 119.914 0.004 0.000 2.604 268 V HA 0.508 4.628 4.120 0.000 0.000 0.305 268 V C -0.284 175.807 176.094 -0.005 0.000 1.043 268 V CA -0.796 61.503 62.300 -0.001 0.000 0.888 268 V CB 1.644 33.465 31.823 -0.004 0.000 0.995 268 V HN 0.513 nan 8.190 nan 0.000 0.429 269 I N 3.419 123.983 120.570 -0.010 0.000 2.378 269 I HA 0.424 4.595 4.170 0.000 0.000 0.291 269 I C 0.217 176.320 176.117 -0.025 0.000 0.992 269 I CA 0.058 61.349 61.300 -0.015 0.000 1.154 269 I CB 1.878 39.870 38.000 -0.014 0.000 1.315 269 I HN 0.698 nan 8.210 nan 0.000 0.448 270 T N 5.745 120.283 114.554 -0.026 0.000 2.888 270 T HA 0.752 5.103 4.350 0.000 0.000 0.284 270 T C -0.462 174.214 174.700 -0.041 0.000 1.017 270 T CA -0.292 61.788 62.100 -0.033 0.000 1.022 270 T CB 1.119 69.970 68.868 -0.028 0.000 1.013 270 T HN 0.925 nan 8.240 nan 0.000 0.465 271 C N 2.509 121.778 119.300 -0.050 0.000 3.295 271 C HA 0.637 5.097 4.460 0.000 0.000 0.341 271 C C 0.402 175.349 174.990 -0.072 0.000 1.418 271 C CA -0.667 58.313 59.018 -0.063 0.000 1.240 271 C CB 0.712 28.410 27.740 -0.070 0.000 1.562 271 C HN 0.774 nan 8.230 nan 0.000 0.457 272 D N 0.053 120.399 120.400 -0.089 0.000 2.323 272 D HA 0.213 4.853 4.640 0.000 0.000 0.218 272 D C 0.365 176.593 176.300 -0.120 0.000 0.973 272 D CA 1.232 55.173 54.000 -0.098 0.000 0.890 272 D CB 0.811 41.546 40.800 -0.109 0.000 1.011 272 D HN 0.492 nan 8.370 nan 0.000 0.499 273 V N 1.423 121.252 119.914 -0.143 0.000 2.823 273 V HA 0.397 4.517 4.120 0.000 0.000 0.312 273 V C -0.962 175.052 176.094 -0.133 0.000 1.072 273 V CA -0.930 61.273 62.300 -0.162 0.000 0.937 273 V CB 2.909 34.583 31.823 -0.249 0.000 1.013 273 V HN -0.073 nan 8.190 nan 0.000 0.430 274 L N 4.706 125.859 121.223 -0.116 0.000 2.377 274 L HA 0.567 4.907 4.340 0.000 0.000 0.270 274 L C -0.935 175.889 176.870 -0.076 0.000 0.991 274 L CA -0.030 54.754 54.840 -0.092 0.000 0.851 274 L CB 1.242 43.244 42.059 -0.094 0.000 1.218 274 L HN 0.660 nan 8.230 nan 0.000 0.420 275 L N 5.822 127.013 121.223 -0.053 0.000 2.276 275 L HA 0.490 4.830 4.340 0.000 0.000 0.286 275 L C -0.743 176.132 176.870 0.007 0.000 1.061 275 L CA -0.618 54.213 54.840 -0.015 0.000 0.807 275 L CB 1.479 43.550 42.059 0.019 0.000 1.177 275 L HN 0.406 nan 8.230 nan 0.000 0.429 276 V N 5.214 125.138 119.914 0.017 0.000 2.385 276 V HA 0.106 4.226 4.120 0.000 0.000 0.269 276 V C 0.320 176.466 176.094 0.087 0.000 1.043 276 V CA -0.250 62.078 62.300 0.048 0.000 0.906 276 V CB 1.011 32.863 31.823 0.048 0.000 0.995 276 V HN 0.914 nan 8.190 nan 0.000 0.467 277 C N 5.674 125.039 119.300 0.110 0.000 2.859 277 C HA 0.301 4.762 4.460 0.000 0.000 0.256 277 C C 1.939 177.004 174.990 0.126 0.000 1.660 277 C CA -0.300 58.789 59.018 0.117 0.000 1.755 277 C CB -0.904 26.911 27.740 0.125 0.000 3.127 277 C HN 0.852 nan 8.230 nan 0.000 0.494 278 I N 2.228 122.885 120.570 0.145 0.000 2.229 278 I HA 0.002 4.172 4.170 0.000 0.000 0.250 278 I C 1.615 177.785 176.117 0.087 0.000 1.096 278 I CA 2.248 63.628 61.300 0.133 0.000 1.358 278 I CB -0.804 37.290 38.000 0.157 0.000 1.047 278 I HN 0.643 nan 8.210 nan 0.000 0.422 279 G N -0.591 108.259 108.800 0.085 0.000 2.350 279 G HA2 0.215 4.175 3.960 0.000 0.000 0.282 279 G HA3 0.215 4.175 3.960 0.000 0.000 0.282 279 G C -0.975 173.966 174.900 0.069 0.000 1.314 279 G CA -1.010 44.133 45.100 0.072 0.000 0.915 279 G HN 0.063 nan 8.290 nan 0.000 0.499 280 R N 0.557 121.094 120.500 0.063 0.000 2.518 280 R HA 0.386 4.726 4.340 0.000 0.000 0.296 280 R C 0.100 176.438 176.300 0.062 0.000 1.080 280 R CA -0.885 55.254 56.100 0.065 0.000 0.922 280 R CB 2.092 32.432 30.300 0.066 0.000 1.184 280 R HN 0.788 nan 8.270 nan 0.000 0.445 281 R N 1.757 122.297 120.500 0.068 0.000 2.500 281 R HA 0.415 4.755 4.340 0.000 0.000 0.275 281 R C -2.531 173.827 176.300 0.096 0.000 1.051 281 R CA -2.057 54.083 56.100 0.067 0.000 1.088 281 R CB 0.186 30.522 30.300 0.060 0.000 1.063 281 R HN 0.103 nan 8.270 nan 0.000 0.511 282 P HA -0.087 nan 4.420 nan 0.000 0.265 282 P C -1.212 176.168 177.300 0.133 0.000 1.193 282 P CA 0.267 63.427 63.100 0.099 0.000 0.765 282 P CB 0.218 31.949 31.700 0.052 0.000 0.823 283 F N 3.635 123.599 119.950 0.024 0.000 2.404 283 F HA 0.402 4.929 4.527 0.000 0.000 0.354 283 F C 0.786 176.604 175.800 0.031 0.000 1.122 283 F CA 0.171 58.188 58.000 0.028 0.000 1.080 283 F CB 0.943 39.956 39.000 0.022 0.000 1.131 283 F HN 0.301 nan 8.300 nan 0.000 0.471 284 T N 1.078 115.251 114.554 -0.635 0.000 3.253 284 T HA 0.159 4.509 4.350 0.000 0.000 0.299 284 T C 0.154 174.583 174.700 -0.452 0.000 0.927 284 T CA -0.595 61.279 62.100 -0.377 0.000 0.926 284 T CB -0.421 68.352 68.868 -0.157 0.000 1.183 284 T HN 0.498 nan 8.240 nan 0.000 0.557 285 K N 2.161 122.046 120.400 -0.858 0.000 2.489 285 K HA 0.114 4.434 4.320 0.000 0.000 0.278 285 K C -0.010 176.546 176.600 -0.074 0.000 1.000 285 K CA 0.407 56.442 56.287 -0.420 0.000 1.012 285 K CB -0.125 32.119 32.500 -0.427 0.000 0.903 285 K HN 0.178 nan 8.250 nan 0.000 0.485 286 N N 1.862 120.539 118.700 -0.039 0.000 2.721 286 N HA -0.212 4.528 4.740 0.000 0.000 0.249 286 N C -0.249 175.311 175.510 0.084 0.000 1.072 286 N CA 0.841 53.892 53.050 0.001 0.000 0.710 286 N CB -0.870 37.566 38.487 -0.085 0.000 0.993 286 N HN 0.510 nan 8.380 nan 0.000 0.547 287 L N -1.367 119.890 121.223 0.057 0.000 2.513 287 L HA 0.398 4.738 4.340 0.000 0.000 0.222 287 L C 1.558 178.451 176.870 0.038 0.000 1.096 287 L CA 1.637 56.523 54.840 0.076 0.000 0.857 287 L CB -0.059 42.022 42.059 0.037 0.000 1.026 287 L HN 0.431 nan 8.230 nan 0.000 0.469 288 G N -0.901 107.906 108.800 0.011 0.000 2.134 288 G HA2 -0.241 3.719 3.960 0.000 0.000 0.209 288 G HA3 -0.241 3.719 3.960 0.000 0.000 0.209 288 G C 0.890 175.787 174.900 -0.005 0.000 0.993 288 G CA 0.388 45.489 45.100 0.002 0.000 0.669 288 G HN 0.324 nan 8.290 nan 0.000 0.519 289 L N -0.398 120.818 121.223 -0.012 0.000 2.201 289 L HA 0.034 4.374 4.340 0.000 0.000 0.212 289 L C 2.677 179.536 176.870 -0.018 0.000 1.105 289 L CA 1.775 56.606 54.840 -0.015 0.000 0.775 289 L CB -0.382 41.665 42.059 -0.020 0.000 0.913 289 L HN 0.300 nan 8.230 nan 0.000 0.440 290 E N 0.875 121.063 120.200 -0.021 0.000 2.028 290 E HA -0.202 4.149 4.350 0.000 0.000 0.191 290 E C 1.960 178.549 176.600 -0.017 0.000 0.988 290 E CA 1.192 57.579 56.400 -0.021 0.000 0.799 290 E CB -0.196 29.490 29.700 -0.024 0.000 0.755 290 E HN 0.452 nan 8.360 nan 0.000 0.447 291 E N 0.372 120.563 120.200 -0.015 0.000 2.338 291 E HA -0.076 4.274 4.350 0.000 0.000 0.197 291 E C 1.758 178.352 176.600 -0.011 0.000 1.007 291 E CA 0.525 56.917 56.400 -0.013 0.000 0.849 291 E CB -0.017 29.677 29.700 -0.011 0.000 0.774 291 E HN 0.205 nan 8.360 nan 0.000 0.506 292 L N -0.960 120.256 121.223 -0.011 0.000 2.249 292 L HA 0.149 4.489 4.340 0.000 0.000 0.207 292 L C 1.202 178.062 176.870 -0.015 0.000 1.090 292 L CA 0.622 55.455 54.840 -0.012 0.000 0.802 292 L CB 0.132 42.185 42.059 -0.011 0.000 0.947 292 L HN 0.363 nan 8.230 nan 0.000 0.453 293 G N 0.902 109.692 108.800 -0.017 0.000 2.237 293 G HA2 -0.180 3.780 3.960 0.000 0.000 0.153 293 G HA3 -0.180 3.780 3.960 0.000 0.000 0.153 293 G C -0.200 174.687 174.900 -0.021 0.000 1.039 293 G CA -0.628 44.461 45.100 -0.019 0.000 0.719 293 G HN 0.156 nan 8.290 nan 0.000 0.491 294 I N 1.221 121.779 120.570 -0.021 0.000 2.312 294 I HA 0.341 4.511 4.170 0.000 0.000 0.290 294 I C -0.038 176.065 176.117 -0.023 0.000 1.008 294 I CA -0.783 60.503 61.300 -0.023 0.000 1.226 294 I CB 1.083 39.070 38.000 -0.021 0.000 1.371 294 I HN -0.013 nan 8.210 nan 0.000 0.468 295 E N 6.491 126.678 120.200 -0.023 0.000 2.283 295 E HA 0.481 4.831 4.350 0.000 0.000 0.271 295 E C -0.379 176.208 176.600 -0.022 0.000 1.031 295 E CA -0.620 55.766 56.400 -0.023 0.000 0.868 295 E CB 1.777 31.464 29.700 -0.022 0.000 1.094 295 E HN 0.432 nan 8.360 nan 0.000 0.401 296 L N 2.007 123.217 121.223 -0.023 0.000 2.357 296 L HA 0.186 4.526 4.340 0.000 0.000 0.273 296 L C 0.698 177.556 176.870 -0.020 0.000 1.080 296 L CA -0.963 53.864 54.840 -0.022 0.000 0.803 296 L CB 0.679 42.723 42.059 -0.025 0.000 1.174 296 L HN 0.530 nan 8.230 nan 0.000 0.443 297 D N 2.585 122.974 120.400 -0.018 0.000 2.384 297 D HA 0.083 4.723 4.640 0.000 0.000 0.244 297 D C -1.865 174.424 176.300 -0.018 0.000 1.251 297 D CA -1.614 52.375 54.000 -0.019 0.000 0.961 297 D CB 0.046 40.835 40.800 -0.019 0.000 1.116 297 D HN 0.244 nan 8.370 nan 0.000 0.484 298 P HA -0.082 nan 4.420 nan 0.000 0.231 298 P C 0.738 178.028 177.300 -0.016 0.000 1.158 298 P CA 0.823 63.913 63.100 -0.017 0.000 0.763 298 P CB 0.185 31.875 31.700 -0.017 0.000 0.805 299 R N -1.281 119.211 120.500 -0.014 0.000 2.362 299 R HA 0.278 4.618 4.340 0.000 0.000 0.227 299 R C 1.075 177.371 176.300 -0.006 0.000 0.905 299 R CA 0.585 56.679 56.100 -0.010 0.000 1.067 299 R CB 0.053 30.349 30.300 -0.007 0.000 1.078 299 R HN 0.172 nan 8.270 nan 0.000 0.516 300 G N 1.430 110.223 108.800 -0.011 0.000 2.157 300 G HA2 -0.277 3.683 3.960 0.000 0.000 0.239 300 G HA3 -0.277 3.683 3.960 0.000 0.000 0.239 300 G C -0.034 174.862 174.900 -0.007 0.000 0.982 300 G CA -0.340 44.753 45.100 -0.012 0.000 0.650 300 G HN 0.228 nan 8.290 nan 0.000 0.527 301 R N -0.282 120.216 120.500 -0.004 0.000 2.404 301 R HA 0.601 4.941 4.340 0.000 0.000 0.291 301 R C 0.626 176.926 176.300 0.001 0.000 1.025 301 R CA -0.766 55.336 56.100 0.004 0.000 0.991 301 R CB 1.056 31.358 30.300 0.003 0.000 1.053 301 R HN 0.266 nan 8.270 nan 0.000 0.479 302 I N 5.306 125.883 120.570 0.011 0.000 2.517 302 I HA 0.077 4.247 4.170 0.000 0.000 0.285 302 I C -1.738 174.383 176.117 0.008 0.000 1.106 302 I CA -1.748 59.557 61.300 0.009 0.000 1.402 302 I CB 0.735 38.748 38.000 0.023 0.000 1.399 302 I HN 0.264 nan 8.210 nan 0.000 0.535 303 P HA 0.137 nan 4.420 nan 0.000 0.276 303 P C -0.706 176.580 177.300 -0.023 0.000 1.253 303 P CA -0.027 63.062 63.100 -0.019 0.000 0.766 303 P CB 0.857 32.541 31.700 -0.026 0.000 0.845 304 V N 1.599 121.496 119.914 -0.027 0.000 2.960 304 V HA 0.569 4.689 4.120 0.000 0.000 0.315 304 V C 0.386 176.420 176.094 -0.100 0.000 1.087 304 V CA -1.135 61.142 62.300 -0.039 0.000 0.982 304 V CB 1.681 33.523 31.823 0.031 0.000 1.039 304 V HN 0.633 nan 8.190 nan 0.000 0.437 305 N N 0.480 119.106 118.700 -0.123 0.000 2.547 305 N HA 0.207 4.947 4.740 0.000 0.000 0.301 305 N C 0.805 176.180 175.510 -0.225 0.000 1.328 305 N CA -0.027 52.940 53.050 -0.139 0.000 0.932 305 N CB 0.793 39.218 38.487 -0.104 0.000 1.104 305 N HN 0.563 nan 8.380 nan 0.000 0.548 306 T N -0.445 114.008 114.554 -0.167 0.000 2.821 306 T HA -0.029 4.321 4.350 0.000 0.000 0.267 306 T C 1.166 175.727 174.700 -0.233 0.000 1.046 306 T CA 1.041 63.024 62.100 -0.195 0.000 1.139 306 T CB -0.275 68.546 68.868 -0.079 0.000 0.871 306 T HN 0.384 nan 8.240 nan 0.000 0.454 307 R N 0.172 120.623 120.500 -0.082 0.000 2.480 307 R HA 0.265 4.605 4.340 0.000 0.000 0.277 307 R C -0.258 176.232 176.300 0.317 0.000 1.008 307 R CA -0.223 55.948 56.100 0.119 0.000 1.090 307 R CB -0.358 30.045 30.300 0.172 0.000 1.234 307 R HN 0.237 nan 8.270 nan 0.000 0.549 308 F N 1.419 121.443 119.950 0.124 0.000 3.074 308 F HA -0.295 4.232 4.527 0.000 0.000 0.289 308 F C 0.219 176.092 175.800 0.122 0.000 0.863 308 F CA 0.927 59.015 58.000 0.146 0.000 1.121 308 F CB -1.802 37.306 39.000 0.181 0.000 1.169 308 F HN 0.311 nan 8.300 nan 0.000 0.570 309 Q N -0.153 119.642 119.800 -0.008 0.000 2.312 309 Q HA 0.621 4.961 4.340 0.000 0.000 0.263 309 Q C 0.540 176.421 176.000 -0.199 0.000 0.995 309 Q CA -0.288 55.314 55.803 -0.336 0.000 0.853 309 Q CB 2.390 30.706 28.738 -0.703 0.000 1.300 309 Q HN 0.280 nan 8.270 nan 0.000 0.448 310 T N -0.622 113.819 114.554 -0.188 0.000 2.652 310 T HA -0.004 4.346 4.350 0.000 0.000 0.345 310 T C 1.021 175.652 174.700 -0.115 0.000 1.051 310 T CA 0.227 62.260 62.100 -0.110 0.000 1.021 310 T CB 0.479 69.304 68.868 -0.072 0.000 1.141 310 T HN 0.852 nan 8.240 nan 0.000 0.518 311 K N -0.617 119.737 120.400 -0.078 0.000 2.211 311 K HA 0.036 4.356 4.320 0.000 0.000 0.203 311 K C 0.934 177.491 176.600 -0.072 0.000 1.050 311 K CA 0.547 56.794 56.287 -0.067 0.000 0.945 311 K CB -0.183 32.288 32.500 -0.047 0.000 0.732 311 K HN 0.593 nan 8.250 nan 0.000 0.451 312 I N 2.488 123.012 120.570 -0.078 0.000 2.301 312 I HA 0.162 4.332 4.170 0.000 0.000 0.292 312 I C -2.031 174.012 176.117 -0.123 0.000 1.046 312 I CA -2.914 58.340 61.300 -0.076 0.000 1.282 312 I CB 1.083 39.053 38.000 -0.050 0.000 1.409 312 I HN 0.029 nan 8.210 nan 0.000 0.484 313 P HA -0.165 nan 4.420 nan 0.000 0.218 313 P C 0.518 177.679 177.300 -0.233 0.000 1.146 313 P CA 1.628 64.633 63.100 -0.158 0.000 0.820 313 P CB -0.035 31.616 31.700 -0.082 0.000 0.778 314 N N -1.961 116.658 118.700 -0.135 0.000 2.205 314 N HA 0.115 4.855 4.740 0.000 0.000 0.201 314 N C 0.213 175.744 175.510 0.035 0.000 1.128 314 N CA -0.182 52.864 53.050 -0.007 0.000 0.867 314 N CB -0.274 38.251 38.487 0.064 0.000 0.996 314 N HN 0.030 nan 8.380 nan 0.000 0.503 315 I N 1.756 122.257 120.570 -0.114 0.000 2.304 315 I HA 0.236 4.406 4.170 0.000 0.000 0.291 315 I C -0.794 175.222 176.117 -0.169 0.000 1.018 315 I CA -0.751 60.528 61.300 -0.034 0.000 1.260 315 I CB 0.329 38.314 38.000 -0.026 0.000 1.390 315 I HN 0.052 nan 8.210 nan 0.000 0.475 316 Y N 4.773 125.080 120.300 0.011 0.000 2.567 316 Y HA 0.801 5.351 4.550 0.000 0.000 0.333 316 Y C 0.257 176.185 175.900 0.047 0.000 1.106 316 Y CA -1.012 57.113 58.100 0.041 0.000 1.157 316 Y CB 1.714 40.194 38.460 0.033 0.000 1.277 316 Y HN 0.515 nan 8.280 nan 0.000 0.490 317 A N 1.716 124.693 122.820 0.263 0.000 2.520 317 A HA 0.866 5.186 4.320 0.000 0.000 0.298 317 A C -1.402 176.299 177.584 0.196 0.000 1.051 317 A CA -0.555 51.588 52.037 0.176 0.000 0.690 317 A CB 1.028 20.108 19.000 0.134 0.000 1.281 317 A HN 0.766 nan 8.150 nan 0.000 0.402 318 I N -1.463 119.160 120.570 0.089 0.000 3.195 318 I HA 0.960 5.130 4.170 0.000 0.000 0.313 318 I C 0.523 176.651 176.117 0.017 0.000 1.237 318 I CA 0.046 61.351 61.300 0.008 0.000 0.963 318 I CB 1.613 39.514 38.000 -0.165 0.000 1.278 318 I HN 2.207 nan 8.210 nan 0.000 0.460 319 G N 1.801 110.601 108.800 -0.001 0.000 2.601 319 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 319 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 319 G C 0.238 175.163 174.900 0.041 0.000 1.294 319 G CA 0.630 45.737 45.100 0.011 0.000 0.912 319 G HN 0.917 nan 8.290 nan 0.000 0.574 320 D N -0.767 119.657 120.400 0.040 0.000 2.228 320 D HA -0.078 4.562 4.640 0.000 0.000 0.203 320 D C 2.335 178.670 176.300 0.057 0.000 0.988 320 D CA 1.384 55.413 54.000 0.048 0.000 0.864 320 D CB -0.125 40.708 40.800 0.056 0.000 0.928 320 D HN 0.441 nan 8.370 nan 0.000 0.469 321 V N 0.122 120.076 119.914 0.066 0.000 3.592 321 V HA 0.012 4.132 4.120 0.000 0.000 0.272 321 V C 0.178 176.306 176.094 0.057 0.000 1.228 321 V CA 0.253 62.593 62.300 0.066 0.000 1.173 321 V CB 0.030 31.897 31.823 0.073 0.000 0.873 321 V HN -0.169 nan 8.190 nan 0.000 0.476 322 V N -0.250 119.700 119.914 0.061 0.000 3.049 322 V HA 0.687 4.807 4.120 0.000 0.000 0.309 322 V C 0.241 176.358 176.094 0.038 0.000 1.148 322 V CA -0.844 61.497 62.300 0.068 0.000 0.990 322 V CB 1.704 33.609 31.823 0.137 0.000 1.039 322 V HN 0.255 nan 8.190 nan 0.000 0.430 323 A N 1.918 124.739 122.820 0.002 0.000 2.609 323 A HA 0.511 4.831 4.320 0.000 0.000 0.232 323 A C 0.859 178.351 177.584 -0.154 0.000 1.041 323 A CA 1.341 53.336 52.037 -0.070 0.000 0.753 323 A CB -0.587 18.353 19.000 -0.099 0.000 0.966 323 A HN 2.573 nan 8.150 nan 0.000 0.510 324 G N 1.832 110.508 108.800 -0.207 0.000 2.392 324 G HA2 0.268 4.228 3.960 0.000 0.000 0.677 324 G HA3 0.268 4.228 3.960 0.000 0.000 0.677 324 G C -3.080 171.761 174.900 -0.098 0.000 1.334 324 G CA -0.531 44.395 45.100 -0.291 0.000 0.961 324 G HN 0.846 nan 8.290 nan 0.000 0.616 325 P HA 0.231 nan 4.420 nan 0.000 0.264 325 P C 0.277 177.575 177.300 -0.004 0.000 1.179 325 P CA 0.419 63.518 63.100 -0.002 0.000 0.763 325 P CB 0.235 31.939 31.700 0.008 0.000 0.806 326 M N 3.546 123.154 119.600 0.015 0.000 2.852 326 M HA 0.265 4.745 4.480 0.000 0.000 0.321 326 M C -0.520 175.789 176.300 0.015 0.000 1.337 326 M CA 0.235 55.545 55.300 0.018 0.000 1.406 326 M CB -0.343 32.278 32.600 0.036 0.000 1.152 326 M HN 0.136 nan 8.290 nan 0.000 0.508 327 L N 0.191 121.395 121.223 -0.031 0.000 2.408 327 L HA 0.612 4.952 4.340 0.000 0.000 0.268 327 L C 1.080 177.918 176.870 -0.053 0.000 0.986 327 L CA -0.640 54.178 54.840 -0.036 0.000 0.820 327 L CB 1.856 43.834 42.059 -0.135 0.000 1.303 327 L HN 0.591 nan 8.230 nan 0.000 0.411 328 A N 1.630 124.494 122.820 0.074 0.000 1.892 328 A HA -0.243 4.077 4.320 0.000 0.000 0.218 328 A C 1.999 179.625 177.584 0.070 0.000 1.188 328 A CA 2.207 54.292 52.037 0.080 0.000 0.631 328 A CB -0.891 18.177 19.000 0.113 0.000 0.822 328 A HN 0.967 nan 8.150 nan 0.000 0.447 329 H N -0.916 118.148 119.070 -0.010 0.000 2.491 329 H HA -0.014 4.542 4.556 0.000 0.000 0.290 329 H C 1.639 176.946 175.328 -0.035 0.000 1.050 329 H CA 1.392 57.423 56.048 -0.029 0.000 1.309 329 H CB -0.389 29.355 29.762 -0.030 0.000 1.392 329 H HN 0.522 nan 8.280 nan 0.000 0.554 330 K N 1.688 121.850 120.400 -0.396 0.000 2.103 330 K HA 0.035 4.355 4.320 0.000 0.000 0.204 330 K C 2.191 178.724 176.600 -0.112 0.000 1.052 330 K CA 1.045 57.194 56.287 -0.232 0.000 0.945 330 K CB -0.201 32.182 32.500 -0.196 0.000 0.722 330 K HN 0.297 nan 8.250 nan 0.000 0.443 331 A N 1.395 124.159 122.820 -0.093 0.000 1.969 331 A HA -0.114 4.206 4.320 0.000 0.000 0.218 331 A C 1.901 179.412 177.584 -0.122 0.000 1.169 331 A CA 1.263 53.251 52.037 -0.082 0.000 0.635 331 A CB -0.270 18.703 19.000 -0.045 0.000 0.810 331 A HN 0.473 nan 8.150 nan 0.000 0.445 332 E N -0.090 120.045 120.200 -0.108 0.000 2.047 332 E HA -0.174 4.177 4.350 0.000 0.000 0.191 332 E C 1.461 177.971 176.600 -0.150 0.000 0.987 332 E CA 1.259 57.576 56.400 -0.139 0.000 0.799 332 E CB -0.221 29.417 29.700 -0.103 0.000 0.752 332 E HN 0.530 nan 8.360 nan 0.000 0.449 333 D N 0.716 121.037 120.400 -0.131 0.000 2.144 333 D HA -0.136 4.504 4.640 0.000 0.000 0.199 333 D C 1.696 177.865 176.300 -0.219 0.000 0.984 333 D CA 0.969 54.881 54.000 -0.147 0.000 0.834 333 D CB -0.081 40.640 40.800 -0.132 0.000 0.955 333 D HN 0.203 nan 8.370 nan 0.000 0.465 334 E N 0.087 120.120 120.200 -0.278 0.000 2.031 334 E HA -0.101 4.249 4.350 0.000 0.000 0.193 334 E C 2.298 178.594 176.600 -0.507 0.000 0.994 334 E CA 1.086 57.159 56.400 -0.545 0.000 0.800 334 E CB -0.343 29.015 29.700 -0.570 0.000 0.752 334 E HN 0.300 nan 8.360 nan 0.000 0.447 335 G N 1.110 109.710 108.800 -0.332 0.000 2.505 335 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 335 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 335 G C 1.590 176.357 174.900 -0.221 0.000 1.145 335 G CA 0.921 45.865 45.100 -0.260 0.000 0.761 335 G HN 0.115 nan 8.290 nan 0.000 0.571 336 I N 1.233 121.689 120.570 -0.190 0.000 2.286 336 I HA -0.027 4.143 4.170 0.000 0.000 0.245 336 I C 2.636 178.684 176.117 -0.116 0.000 1.104 336 I CA 0.827 62.047 61.300 -0.133 0.000 1.397 336 I CB -0.040 37.896 38.000 -0.107 0.000 1.072 336 I HN 0.409 nan 8.210 nan 0.000 0.417 337 I N -2.472 118.014 120.570 -0.140 0.000 2.761 337 I HA -0.176 3.994 4.170 0.000 0.000 0.261 337 I C 2.570 178.649 176.117 -0.064 0.000 1.198 337 I CA 0.852 62.107 61.300 -0.076 0.000 1.482 337 I CB -0.772 37.205 38.000 -0.038 0.000 1.100 337 I HN 0.275 nan 8.210 nan 0.000 0.445 338 C N 1.754 120.945 119.300 -0.182 0.000 2.432 338 C HA -0.092 4.368 4.460 0.000 0.000 0.277 338 C C 2.877 177.770 174.990 -0.162 0.000 1.249 338 C CA 1.414 60.352 59.018 -0.132 0.000 1.725 338 C CB -0.982 26.603 27.740 -0.260 0.000 2.028 338 C HN 0.610 nan 8.230 nan 0.000 0.477 339 V N -0.891 118.915 119.914 -0.181 0.000 2.788 339 V HA -0.010 4.110 4.120 0.000 0.000 0.251 339 V C 2.283 178.361 176.094 -0.027 0.000 1.068 339 V CA 2.253 64.442 62.300 -0.184 0.000 1.090 339 V CB -1.131 30.613 31.823 -0.130 0.000 0.710 339 V HN 0.649 nan 8.190 nan 0.000 0.467 340 E N 1.599 121.795 120.200 -0.006 0.000 2.160 340 E HA -0.097 4.253 4.350 0.000 0.000 0.195 340 E C 2.114 178.748 176.600 0.056 0.000 0.991 340 E CA 1.765 58.188 56.400 0.038 0.000 0.810 340 E CB -0.584 29.123 29.700 0.012 0.000 0.742 340 E HN 0.691 nan 8.360 nan 0.000 0.466 341 G N -0.040 108.782 108.800 0.036 0.000 2.411 341 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 341 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 341 G C 1.454 176.388 174.900 0.057 0.000 1.166 341 G CA 0.497 45.637 45.100 0.067 0.000 0.802 341 G HN 0.163 nan 8.290 nan 0.000 0.533 342 M N 1.165 120.736 119.600 -0.049 0.000 2.192 342 M HA -0.155 4.325 4.480 0.000 0.000 0.256 342 M C 2.600 178.968 176.300 0.113 0.000 1.076 342 M CA 1.615 56.863 55.300 -0.088 0.000 1.075 342 M CB -0.143 32.200 32.600 -0.428 0.000 1.368 342 M HN 0.306 nan 8.290 nan 0.000 0.406 343 A N -0.852 122.096 122.820 0.214 0.000 2.251 343 A HA 0.441 4.761 4.320 0.000 0.000 0.209 343 A C 1.590 179.254 177.584 0.133 0.000 1.187 343 A CA 0.709 52.920 52.037 0.289 0.000 0.823 343 A CB -0.402 18.754 19.000 0.259 0.000 0.846 343 A HN 0.664 nan 8.150 nan 0.000 0.486 344 G N -2.211 106.652 108.800 0.105 0.000 2.154 344 G HA2 0.037 3.997 3.960 0.000 0.000 0.186 344 G HA3 0.037 3.997 3.960 0.000 0.000 0.186 344 G C 0.644 175.580 174.900 0.061 0.000 1.000 344 G CA 0.113 45.258 45.100 0.076 0.000 0.664 344 G HN 1.211 nan 8.290 nan 0.000 0.513 345 G N -0.235 108.604 108.800 0.064 0.000 2.532 345 G HA2 0.818 4.778 3.960 0.000 0.000 0.291 345 G HA3 0.818 4.778 3.960 0.000 0.000 0.291 345 G C 0.523 175.459 174.900 0.060 0.000 1.349 345 G CA 0.327 45.458 45.100 0.053 0.000 1.038 345 G HN 1.464 nan 8.290 nan 0.000 0.518 346 A N -1.312 121.542 122.820 0.057 0.000 2.322 346 A HA 0.523 4.843 4.320 0.000 0.000 0.269 346 A C 0.269 177.908 177.584 0.092 0.000 1.094 346 A CA 0.017 52.096 52.037 0.070 0.000 0.807 346 A CB 0.992 20.030 19.000 0.064 0.000 1.047 346 A HN 1.712 nan 8.150 nan 0.000 0.487 347 V N 0.372 120.354 119.914 0.113 0.000 2.361 347 V HA 0.392 4.512 4.120 0.000 0.000 0.252 347 V C -0.296 175.886 176.094 0.148 0.000 0.986 347 V CA -0.399 61.988 62.300 0.144 0.000 1.033 347 V CB -0.641 31.301 31.823 0.198 0.000 1.282 347 V HN 0.910 nan 8.190 nan 0.000 0.514 348 H N 3.398 122.490 119.070 0.037 0.000 2.562 348 H HA 0.746 5.303 4.556 0.000 0.000 0.314 348 H C -0.667 174.653 175.328 -0.015 0.000 1.079 348 H CA -0.610 55.444 56.048 0.010 0.000 1.349 348 H CB 1.525 31.284 29.762 -0.005 0.000 1.432 348 H HN 0.779 nan 8.280 nan 0.000 0.479 349 I N 4.538 124.730 120.570 -0.630 0.000 2.534 349 I HA 0.249 4.419 4.170 0.000 0.000 0.288 349 I C -1.499 174.140 176.117 -0.796 0.000 1.077 349 I CA -0.852 60.069 61.300 -0.633 0.000 1.051 349 I CB 1.712 39.467 38.000 -0.409 0.000 1.234 349 I HN 0.610 nan 8.210 nan 0.000 0.425 350 D N 6.282 126.310 120.400 -0.619 0.000 2.396 350 D HA 0.192 4.832 4.640 0.000 0.000 0.225 350 D C 0.031 176.208 176.300 -0.205 0.000 1.121 350 D CA -0.014 53.790 54.000 -0.328 0.000 0.853 350 D CB 0.654 41.404 40.800 -0.083 0.000 1.043 350 D HN 0.488 nan 8.370 nan 0.000 0.500 351 Y N 2.395 122.666 120.300 -0.048 0.000 2.561 351 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 351 Y C 2.226 178.127 175.900 0.002 0.000 1.141 351 Y CA 0.481 58.568 58.100 -0.021 0.000 1.303 351 Y CB -0.181 38.274 38.460 -0.008 0.000 1.015 351 Y HN 0.527 nan 8.280 nan 0.000 0.547 352 N N -0.836 117.947 118.700 0.139 0.000 2.459 352 N HA -0.136 4.604 4.740 0.000 0.000 0.181 352 N C 0.511 176.062 175.510 0.069 0.000 1.046 352 N CA 0.761 53.874 53.050 0.105 0.000 0.904 352 N CB -0.099 38.441 38.487 0.090 0.000 0.964 352 N HN 0.229 nan 8.380 nan 0.000 0.444 353 C N 1.255 120.575 119.300 0.034 0.000 2.525 353 C HA 0.377 4.837 4.460 0.000 0.000 0.313 353 C C 0.402 175.393 174.990 0.002 0.000 1.311 353 C CA -0.534 58.490 59.018 0.010 0.000 1.725 353 C CB -1.095 26.638 27.740 -0.012 0.000 1.926 353 C HN 0.047 nan 8.230 nan 0.000 0.595 354 V N 3.030 122.958 119.914 0.023 0.000 2.394 354 V HA 0.329 4.450 4.120 0.000 0.000 0.282 354 V C -2.126 173.974 176.094 0.010 0.000 1.031 354 V CA -1.255 61.064 62.300 0.031 0.000 0.881 354 V CB 1.867 33.712 31.823 0.038 0.000 0.982 354 V HN 0.234 nan 8.190 nan 0.000 0.451 355 P HA 0.361 nan 4.420 nan 0.000 0.274 355 P C -0.927 176.260 177.300 -0.188 0.000 1.237 355 P CA -0.215 62.804 63.100 -0.135 0.000 0.793 355 P CB 0.721 32.329 31.700 -0.153 0.000 0.977 356 S N 0.076 115.411 115.700 -0.608 0.000 2.526 356 S HA 0.639 5.109 4.470 0.000 0.000 0.293 356 S C -1.034 173.062 174.600 -0.840 0.000 1.092 356 S CA -0.536 57.218 58.200 -0.744 0.000 0.980 356 S CB 1.274 63.642 63.200 -1.386 0.000 1.048 356 S HN 0.148 nan 8.310 nan 0.000 0.483 357 V N 3.883 123.463 119.914 -0.557 0.000 2.668 357 V HA 0.453 4.573 4.120 0.000 0.000 0.304 357 V C -0.886 174.929 176.094 -0.464 0.000 1.071 357 V CA -0.741 61.213 62.300 -0.578 0.000 0.894 357 V CB 1.718 33.119 31.823 -0.703 0.000 1.008 357 V HN 0.762 nan 8.190 nan 0.000 0.425 358 I N 4.069 124.422 120.570 -0.361 0.000 2.342 358 I HA 0.279 4.449 4.170 0.000 0.000 0.291 358 I C 0.128 176.085 176.117 -0.268 0.000 1.010 358 I CA -0.065 61.133 61.300 -0.170 0.000 1.308 358 I CB 0.850 38.802 38.000 -0.079 0.000 1.400 358 I HN 0.669 nan 8.210 nan 0.000 0.488 359 Y N 3.619 123.916 120.300 -0.006 0.000 2.496 359 Y HA -0.010 4.540 4.550 0.000 0.000 0.313 359 Y C 1.819 177.726 175.900 0.012 0.000 1.184 359 Y CA -0.334 57.753 58.100 -0.023 0.000 1.275 359 Y CB -0.312 38.128 38.460 -0.034 0.000 1.103 359 Y HN 0.605 nan 8.280 nan 0.000 0.513 360 T N -2.545 112.100 114.554 0.151 0.000 2.753 360 T HA 0.065 4.415 4.350 0.000 0.000 0.309 360 T C -0.298 174.484 174.700 0.137 0.000 1.043 360 T CA -0.414 61.808 62.100 0.203 0.000 0.964 360 T CB 0.867 69.945 68.868 0.349 0.000 1.206 360 T HN 0.230 nan 8.240 nan 0.000 0.528 361 H N 1.636 120.757 119.070 0.085 0.000 3.078 361 H HA 0.382 4.938 4.556 0.000 0.000 0.319 361 H C -2.723 172.673 175.328 0.114 0.000 0.995 361 H CA -1.843 54.218 56.048 0.022 0.000 1.417 361 H CB 1.612 31.302 29.762 -0.120 0.000 1.598 361 H HN 0.505 nan 8.280 nan 0.000 0.515 362 P HA 0.117 nan 4.420 nan 0.000 0.274 362 P C -0.161 177.056 177.300 -0.139 0.000 1.237 362 P CA -0.296 62.668 63.100 -0.227 0.000 0.793 362 P CB 1.985 33.665 31.700 -0.034 0.000 0.977 363 E N -0.380 119.649 120.200 -0.284 0.000 2.322 363 E HA 0.463 4.813 4.350 0.000 0.000 0.257 363 E C -0.633 175.842 176.600 -0.209 0.000 1.155 363 E CA -0.960 55.306 56.400 -0.224 0.000 0.936 363 E CB 0.706 30.232 29.700 -0.291 0.000 1.130 363 E HN 0.139 nan 8.360 nan 0.000 0.465 364 V N 0.251 120.010 119.914 -0.258 0.000 2.733 364 V HA 0.683 4.803 4.120 0.000 0.000 0.306 364 V C -0.979 175.032 176.094 -0.138 0.000 1.084 364 V CA -0.716 61.472 62.300 -0.187 0.000 0.905 364 V CB 1.583 33.186 31.823 -0.367 0.000 1.010 364 V HN 0.777 nan 8.190 nan 0.000 0.424 365 A N 4.119 126.932 122.820 -0.013 0.000 2.549 365 A HA 1.036 5.356 4.320 0.000 0.000 0.297 365 A C -1.675 175.982 177.584 0.121 0.000 1.061 365 A CA -0.599 51.353 52.037 -0.142 0.000 0.690 365 A CB 1.796 20.648 19.000 -0.248 0.000 1.287 365 A HN 1.658 nan 8.150 nan 0.000 0.402 366 W N -0.019 121.234 121.300 -0.077 0.000 3.005 366 W HA 0.769 5.429 4.660 0.000 0.000 0.343 366 W C -1.922 174.520 176.519 -0.129 0.000 1.243 366 W CA -1.091 56.185 57.345 -0.115 0.000 1.186 366 W CB 1.012 30.517 29.460 0.076 0.000 1.453 366 W HN 1.081 nan 8.180 nan 0.000 0.575 367 V N 2.023 121.935 119.914 -0.004 0.000 3.147 367 V HA 0.778 4.898 4.120 0.000 0.000 0.299 367 V C 0.381 176.486 176.094 0.019 0.000 1.302 367 V CA 0.374 62.663 62.300 -0.018 0.000 1.015 367 V CB 1.328 33.115 31.823 -0.059 0.000 1.086 367 V HN 2.248 nan 8.190 nan 0.000 0.437 368 G N 4.691 113.532 108.800 0.067 0.000 2.562 368 G HA2 -0.139 3.821 3.960 0.000 0.000 0.250 368 G HA3 -0.139 3.821 3.960 0.000 0.000 0.250 368 G C -0.544 174.430 174.900 0.124 0.000 1.269 368 G CA 0.275 45.421 45.100 0.077 0.000 0.919 368 G HN 0.915 nan 8.290 nan 0.000 0.574 369 K N 0.656 121.112 120.400 0.094 0.000 2.098 369 K HA 0.624 4.944 4.320 0.000 0.000 0.258 369 K C 0.753 177.442 176.600 0.148 0.000 0.973 369 K CA 0.195 56.539 56.287 0.096 0.000 0.898 369 K CB 1.538 34.055 32.500 0.027 0.000 1.057 369 K HN 1.035 nan 8.250 nan 0.000 0.447 370 S N -0.380 115.359 115.700 0.064 0.000 2.687 370 S HA 0.203 4.673 4.470 0.000 0.000 0.283 370 S C 1.050 175.535 174.600 -0.190 0.000 1.170 370 S CA -0.626 57.530 58.200 -0.074 0.000 1.008 370 S CB 1.568 64.637 63.200 -0.217 0.000 1.026 370 S HN 0.574 nan 8.310 nan 0.000 0.541 371 E N 0.636 120.671 120.200 -0.274 0.000 2.114 371 E HA -0.244 4.106 4.350 0.000 0.000 0.199 371 E C 1.543 178.042 176.600 -0.168 0.000 1.008 371 E CA 1.983 58.207 56.400 -0.293 0.000 0.810 371 E CB -0.142 29.457 29.700 -0.167 0.000 0.739 371 E HN 0.745 nan 8.360 nan 0.000 0.456 372 E N 0.264 120.377 120.200 -0.145 0.000 2.152 372 E HA -0.165 4.185 4.350 0.000 0.000 0.192 372 E C 2.001 178.559 176.600 -0.070 0.000 0.983 372 E CA 0.973 57.315 56.400 -0.096 0.000 0.818 372 E CB -0.059 29.569 29.700 -0.122 0.000 0.758 372 E HN 0.337 nan 8.360 nan 0.000 0.467 373 Q N 0.112 119.863 119.800 -0.081 0.000 2.083 373 Q HA 0.000 4.340 4.340 0.000 0.000 0.198 373 Q C 2.195 178.170 176.000 -0.041 0.000 0.969 373 Q CA 0.827 56.604 55.803 -0.044 0.000 0.838 373 Q CB -0.158 28.565 28.738 -0.024 0.000 0.900 373 Q HN 0.263 nan 8.270 nan 0.000 0.436 374 L N 0.743 121.907 121.223 -0.098 0.000 2.191 374 L HA -0.162 4.178 4.340 0.000 0.000 0.212 374 L C 2.272 179.156 176.870 0.024 0.000 1.103 374 L CA 1.095 55.880 54.840 -0.091 0.000 0.769 374 L CB -0.201 41.641 42.059 -0.362 0.000 0.908 374 L HN 0.198 nan 8.230 nan 0.000 0.438 375 K N -0.102 120.315 120.400 0.029 0.000 2.186 375 K HA -0.084 4.236 4.320 0.000 0.000 0.202 375 K C 1.720 178.351 176.600 0.052 0.000 1.052 375 K CA 0.762 57.105 56.287 0.095 0.000 0.965 375 K CB 0.208 32.766 32.500 0.097 0.000 0.746 375 K HN 0.366 nan 8.250 nan 0.000 0.457 376 E N 0.416 120.630 120.200 0.023 0.000 2.371 376 E HA -0.091 4.259 4.350 0.000 0.000 0.194 376 E C 1.154 177.768 176.600 0.023 0.000 1.012 376 E CA 0.488 56.899 56.400 0.018 0.000 0.860 376 E CB 0.259 29.963 29.700 0.006 0.000 0.811 376 E HN 0.292 nan 8.360 nan 0.000 0.502 377 E N 0.049 120.266 120.200 0.029 0.000 2.371 377 E HA 0.006 4.356 4.350 0.000 0.000 0.194 377 E C 0.920 177.545 176.600 0.041 0.000 1.012 377 E CA 0.352 56.771 56.400 0.032 0.000 0.860 377 E CB 0.308 30.027 29.700 0.031 0.000 0.811 377 E HN 0.335 nan 8.360 nan 0.000 0.502 378 G N 1.830 110.661 108.800 0.052 0.000 2.149 378 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 378 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 378 G C 0.119 175.063 174.900 0.072 0.000 1.018 378 G CA -0.122 45.010 45.100 0.054 0.000 0.728 378 G HN 0.188 nan 8.290 nan 0.000 0.508 379 I N 0.525 121.160 120.570 0.109 0.000 2.325 379 I HA 0.301 4.471 4.170 0.000 0.000 0.291 379 I C 0.540 176.793 176.117 0.226 0.000 1.019 379 I CA -0.748 60.638 61.300 0.143 0.000 1.302 379 I CB 1.365 39.448 38.000 0.138 0.000 1.401 379 I HN 0.075 nan 8.210 nan 0.000 0.485 380 E N 7.364 127.640 120.200 0.127 0.000 2.217 380 E HA 0.184 4.534 4.350 0.000 0.000 0.279 380 E C -1.366 175.296 176.600 0.104 0.000 1.068 380 E CA 0.096 56.522 56.400 0.043 0.000 0.882 380 E CB 0.258 29.959 29.700 0.001 0.000 1.039 380 E HN 0.351 nan 8.360 nan 0.000 0.418 381 Y N 1.302 121.608 120.300 0.011 0.000 2.581 381 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 381 Y C -0.773 175.134 175.900 0.011 0.000 1.036 381 Y CA -1.520 56.589 58.100 0.015 0.000 1.042 381 Y CB 0.929 39.403 38.460 0.023 0.000 1.289 381 Y HN 0.288 nan 8.280 nan 0.000 0.471 382 K N 1.075 121.548 120.400 0.122 0.000 2.221 382 K HA 0.820 5.140 4.320 0.000 0.000 0.243 382 K C -1.633 175.082 176.600 0.192 0.000 0.968 382 K CA -1.187 55.135 56.287 0.059 0.000 0.846 382 K CB 2.691 35.208 32.500 0.029 0.000 1.141 382 K HN 0.721 nan 8.250 nan 0.000 0.434 383 V N 0.167 120.161 119.914 0.134 0.000 2.638 383 V HA 0.728 4.848 4.120 0.000 0.000 0.306 383 V C -0.769 175.381 176.094 0.094 0.000 1.052 383 V CA -0.194 62.194 62.300 0.147 0.000 0.885 383 V CB 1.470 33.403 31.823 0.183 0.000 0.999 383 V HN 0.947 nan 8.190 nan 0.000 0.424 384 G N 5.622 114.474 108.800 0.086 0.000 2.416 384 G HA2 0.656 4.616 3.960 0.000 0.000 0.324 384 G HA3 0.656 4.616 3.960 0.000 0.000 0.324 384 G C -1.000 173.953 174.900 0.088 0.000 1.194 384 G CA -0.763 44.387 45.100 0.084 0.000 0.922 384 G HN 0.802 nan 8.290 nan 0.000 0.467 385 K N 0.797 121.260 120.400 0.105 0.000 2.328 385 K HA 0.602 4.922 4.320 0.000 0.000 0.246 385 K C -1.960 174.717 176.600 0.129 0.000 0.955 385 K CA -0.810 55.526 56.287 0.082 0.000 0.817 385 K CB 2.964 35.486 32.500 0.036 0.000 1.208 385 K HN 0.378 nan 8.250 nan 0.000 0.432 386 F N 3.057 122.915 119.950 -0.154 0.000 2.585 386 F HA 0.291 4.818 4.527 0.000 0.000 0.319 386 F C -2.574 172.977 175.800 -0.414 0.000 1.165 386 F CA -1.930 55.919 58.000 -0.253 0.000 0.949 386 F CB 2.058 40.930 39.000 -0.213 0.000 1.218 386 F HN 0.295 nan 8.300 nan 0.000 0.453 387 P HA 0.171 nan 4.420 nan 0.000 0.292 387 P C 0.582 177.620 177.300 -0.436 0.000 1.287 387 P CA -0.101 62.653 63.100 -0.578 0.000 0.800 387 P CB 0.838 32.096 31.700 -0.737 0.000 0.945 388 F N 2.604 122.528 119.950 -0.043 0.000 2.184 388 F HA -0.248 4.279 4.527 0.000 0.000 0.301 388 F C 2.614 178.413 175.800 -0.003 0.000 1.076 388 F CA 2.154 60.172 58.000 0.031 0.000 1.295 388 F CB -1.619 37.407 39.000 0.043 0.000 1.026 388 F HN 0.374 nan 8.300 nan 0.000 0.494 389 A N -0.354 122.500 122.820 0.056 0.000 2.148 389 A HA -0.035 4.286 4.320 0.000 0.000 0.222 389 A C 2.095 179.681 177.584 0.002 0.000 1.161 389 A CA 1.717 53.766 52.037 0.019 0.000 0.662 389 A CB -0.983 17.991 19.000 -0.044 0.000 0.799 389 A HN 0.314 nan 8.150 nan 0.000 0.466 390 A N -0.986 121.792 122.820 -0.070 0.000 2.503 390 A HA 0.246 4.566 4.320 0.000 0.000 0.263 390 A C 0.511 178.249 177.584 0.257 0.000 1.258 390 A CA -0.262 51.781 52.037 0.010 0.000 0.936 390 A CB -0.162 18.711 19.000 -0.212 0.000 1.070 390 A HN 0.446 nan 8.150 nan 0.000 0.522 391 N N 0.125 118.998 118.700 0.289 0.000 2.426 391 N HA 0.168 4.908 4.740 0.000 0.000 0.275 391 N C 0.486 176.115 175.510 0.198 0.000 1.019 391 N CA 0.082 53.322 53.050 0.316 0.000 0.941 391 N CB 1.472 40.188 38.487 0.382 0.000 1.123 391 N HN 0.022 nan 8.380 nan 0.000 0.486 392 S N 3.133 118.911 115.700 0.130 0.000 2.370 392 S HA -0.129 4.341 4.470 0.000 0.000 0.226 392 S C 1.693 176.322 174.600 0.048 0.000 1.033 392 S CA 1.081 59.329 58.200 0.079 0.000 1.011 392 S CB -0.050 63.166 63.200 0.026 0.000 0.852 392 S HN 0.684 nan 8.310 nan 0.000 0.457 393 R N 0.711 121.221 120.500 0.018 0.000 2.090 393 R HA 0.057 4.397 4.340 0.000 0.000 0.228 393 R C 2.325 178.664 176.300 0.065 0.000 1.110 393 R CA 1.085 57.199 56.100 0.023 0.000 0.973 393 R CB -0.404 29.898 30.300 0.003 0.000 0.869 393 R HN 0.352 nan 8.270 nan 0.000 0.440 394 A N 1.145 124.030 122.820 0.107 0.000 1.902 394 A HA -0.206 4.114 4.320 0.000 0.000 0.217 394 A C 2.033 179.681 177.584 0.106 0.000 1.181 394 A CA 1.760 53.864 52.037 0.112 0.000 0.623 394 A CB -0.388 18.734 19.000 0.202 0.000 0.818 394 A HN 0.229 nan 8.150 nan 0.000 0.443 395 K N -0.437 120.031 120.400 0.113 0.000 2.057 395 K HA -0.050 4.270 4.320 0.000 0.000 0.206 395 K C 1.964 178.613 176.600 0.081 0.000 1.050 395 K CA 2.130 58.477 56.287 0.099 0.000 0.935 395 K CB -0.873 31.690 32.500 0.104 0.000 0.715 395 K HN 0.403 nan 8.250 nan 0.000 0.439 396 T N 1.119 115.717 114.554 0.074 0.000 2.746 396 T HA -0.072 4.278 4.350 0.000 0.000 0.267 396 T C 1.274 176.010 174.700 0.061 0.000 1.039 396 T CA 1.572 63.709 62.100 0.062 0.000 1.142 396 T CB -0.316 68.585 68.868 0.054 0.000 0.866 396 T HN 0.242 nan 8.240 nan 0.000 0.444 397 N N 0.947 119.688 118.700 0.068 0.000 2.494 397 N HA 0.249 4.989 4.740 0.000 0.000 0.182 397 N C 0.892 176.453 175.510 0.086 0.000 1.076 397 N CA 0.677 53.772 53.050 0.075 0.000 0.908 397 N CB -0.216 38.319 38.487 0.080 0.000 0.967 397 N HN 0.449 nan 8.380 nan 0.000 0.449 398 A N 0.639 123.510 122.820 0.084 0.000 2.800 398 A HA -0.173 4.147 4.320 0.000 0.000 0.292 398 A C -0.388 177.260 177.584 0.106 0.000 1.474 398 A CA 0.805 52.895 52.037 0.088 0.000 0.744 398 A CB -1.931 17.117 19.000 0.080 0.000 1.044 398 A HN 0.287 nan 8.150 nan 0.000 0.489 399 D N 0.019 120.484 120.400 0.108 0.000 2.386 399 D HA 0.504 5.145 4.640 0.000 0.000 0.247 399 D C 0.633 176.991 176.300 0.096 0.000 1.336 399 D CA 0.573 54.648 54.000 0.126 0.000 0.976 399 D CB 0.783 41.674 40.800 0.151 0.000 1.257 399 D HN 0.689 nan 8.370 nan 0.000 0.570 400 T N -0.746 113.874 114.554 0.110 0.000 3.262 400 T HA 0.215 4.565 4.350 0.000 0.000 0.300 400 T C 0.185 174.974 174.700 0.148 0.000 0.959 400 T CA -0.521 61.659 62.100 0.133 0.000 0.936 400 T CB 0.264 69.201 68.868 0.115 0.000 1.169 400 T HN 0.095 nan 8.240 nan 0.000 0.532 401 D N 2.061 122.536 120.400 0.125 0.000 2.399 401 D HA 0.487 5.127 4.640 0.000 0.000 0.241 401 D C 1.132 177.557 176.300 0.209 0.000 1.133 401 D CA 1.560 55.640 54.000 0.134 0.000 0.890 401 D CB 1.152 42.022 40.800 0.117 0.000 1.201 401 D HN 0.642 nan 8.370 nan 0.000 0.432 402 G N 0.329 109.251 108.800 0.204 0.000 2.627 402 G HA2 0.022 3.983 3.960 0.000 0.000 0.214 402 G HA3 0.022 3.983 3.960 0.000 0.000 0.214 402 G C -0.464 174.594 174.900 0.264 0.000 1.331 402 G CA 0.016 45.275 45.100 0.265 0.000 0.891 402 G HN 0.735 nan 8.290 nan 0.000 0.539 403 M N -3.111 116.620 119.600 0.218 0.000 2.949 403 M HA 0.770 5.250 4.480 0.000 0.000 0.270 403 M C -1.458 174.828 176.300 -0.023 0.000 1.221 403 M CA -1.148 54.091 55.300 -0.102 0.000 0.818 403 M CB 1.698 34.245 32.600 -0.087 0.000 1.635 403 M HN 1.094 nan 8.290 nan 0.000 0.492 404 V N 1.473 121.317 119.914 -0.116 0.000 2.667 404 V HA 0.729 4.849 4.120 0.000 0.000 0.308 404 V C -0.867 175.273 176.094 0.076 0.000 1.048 404 V CA -0.488 61.840 62.300 0.048 0.000 0.928 404 V CB 2.080 33.920 31.823 0.028 0.000 1.004 404 V HN 0.823 nan 8.190 nan 0.000 0.444 405 K N 4.430 124.917 120.400 0.145 0.000 2.513 405 K HA 0.621 4.941 4.320 0.000 0.000 0.251 405 K C -1.949 174.758 176.600 0.177 0.000 0.939 405 K CA -0.614 55.755 56.287 0.136 0.000 0.793 405 K CB 1.733 34.303 32.500 0.118 0.000 1.241 405 K HN 0.501 nan 8.250 nan 0.000 0.431 406 I N 5.383 126.026 120.570 0.122 0.000 2.569 406 I HA 0.394 4.564 4.170 0.000 0.000 0.296 406 I C -0.538 175.644 176.117 0.109 0.000 1.028 406 I CA -0.945 60.416 61.300 0.101 0.000 1.082 406 I CB 1.703 39.714 38.000 0.017 0.000 1.264 406 I HN 0.618 nan 8.210 nan 0.000 0.429 407 L N 4.605 125.889 121.223 0.102 0.000 2.333 407 L HA 0.720 5.060 4.340 0.000 0.000 0.280 407 L C 0.285 177.212 176.870 0.095 0.000 1.004 407 L CA -0.574 54.324 54.840 0.097 0.000 0.820 407 L CB 2.017 44.067 42.059 -0.014 0.000 1.247 407 L HN 0.676 nan 8.230 nan 0.000 0.416 408 G N 1.388 110.269 108.800 0.135 0.000 2.513 408 G HA2 0.468 4.428 3.960 0.000 0.000 0.317 408 G HA3 0.468 4.428 3.960 0.000 0.000 0.317 408 G C -0.868 174.118 174.900 0.142 0.000 1.277 408 G CA -0.438 44.727 45.100 0.107 0.000 0.955 408 G HN 0.568 nan 8.290 nan 0.000 0.484 409 Q N 1.470 121.338 119.800 0.113 0.000 2.300 409 Q HA 0.107 4.447 4.340 0.000 0.000 0.280 409 Q C 1.445 177.497 176.000 0.086 0.000 1.033 409 Q CA 0.221 56.093 55.803 0.115 0.000 0.903 409 Q CB 1.235 30.025 28.738 0.088 0.000 1.195 409 Q HN 0.516 nan 8.270 nan 0.000 0.386 410 K N 2.214 122.659 120.400 0.076 0.000 2.113 410 K HA -0.164 4.156 4.320 0.000 0.000 0.208 410 K C 1.159 177.773 176.600 0.023 0.000 1.047 410 K CA 2.301 58.607 56.287 0.032 0.000 0.928 410 K CB 0.047 32.547 32.500 0.001 0.000 0.716 410 K HN 0.730 nan 8.250 nan 0.000 0.446 411 S N -1.631 114.086 115.700 0.029 0.000 2.452 411 S HA -0.052 4.418 4.470 0.000 0.000 0.225 411 S C 1.912 176.529 174.600 0.028 0.000 1.057 411 S CA 0.898 59.112 58.200 0.023 0.000 0.949 411 S CB -0.009 63.203 63.200 0.020 0.000 0.836 411 S HN 0.643 nan 8.310 nan 0.000 0.518 412 T N -0.584 113.991 114.554 0.035 0.000 2.896 412 T HA -0.030 4.320 4.350 0.000 0.000 0.263 412 T C 0.731 175.455 174.700 0.039 0.000 1.050 412 T CA 1.713 63.835 62.100 0.036 0.000 1.140 412 T CB -0.346 68.546 68.868 0.039 0.000 0.877 412 T HN 0.230 nan 8.240 nan 0.000 0.457 413 D N -0.108 120.319 120.400 0.045 0.000 3.103 413 D HA -0.156 4.484 4.640 0.000 0.000 0.211 413 D C 0.059 176.388 176.300 0.048 0.000 1.100 413 D CA 0.458 54.486 54.000 0.046 0.000 0.961 413 D CB -1.665 39.159 40.800 0.040 0.000 1.093 413 D HN 0.684 nan 8.370 nan 0.000 0.427 414 R N 0.093 120.626 120.500 0.054 0.000 2.543 414 R HA 0.393 4.733 4.340 0.000 0.000 0.277 414 R C -0.136 176.201 176.300 0.062 0.000 1.074 414 R CA -0.374 55.761 56.100 0.058 0.000 1.076 414 R CB 0.756 31.091 30.300 0.058 0.000 0.993 414 R HN -0.031 nan 8.270 nan 0.000 0.459 415 V N 7.502 127.454 119.914 0.063 0.000 2.421 415 V HA -0.002 4.118 4.120 0.000 0.000 0.271 415 V C 1.233 177.366 176.094 0.064 0.000 1.031 415 V CA 0.269 62.608 62.300 0.065 0.000 1.032 415 V CB 0.751 32.618 31.823 0.074 0.000 1.009 415 V HN 0.803 nan 8.190 nan 0.000 0.477 416 L N 4.065 125.321 121.223 0.056 0.000 2.408 416 L HA 0.483 4.823 4.340 0.000 0.000 0.215 416 L C 1.118 178.011 176.870 0.038 0.000 1.081 416 L CA 0.764 55.629 54.840 0.043 0.000 0.840 416 L CB 0.033 42.107 42.059 0.024 0.000 1.002 416 L HN 0.774 nan 8.230 nan 0.000 0.468 417 G N -0.528 108.295 108.800 0.038 0.000 2.646 417 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 417 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 417 G C -2.101 172.770 174.900 -0.049 0.000 1.445 417 G CA 0.027 45.124 45.100 -0.006 0.000 0.814 417 G HN -0.001 nan 8.290 nan 0.000 0.495 418 A N 0.678 123.352 122.820 -0.243 0.000 2.408 418 A HA 0.818 5.138 4.320 0.000 0.000 0.295 418 A C -1.385 176.029 177.584 -0.284 0.000 1.040 418 A CA -0.599 51.386 52.037 -0.087 0.000 0.707 418 A CB 1.174 20.259 19.000 0.141 0.000 1.235 418 A HN 0.856 nan 8.150 nan 0.000 0.418 419 H N 2.126 121.302 119.070 0.177 0.000 2.689 419 H HA 0.578 5.134 4.556 0.000 0.000 0.346 419 H C -0.667 174.754 175.328 0.155 0.000 1.037 419 H CA -0.637 55.522 56.048 0.185 0.000 1.234 419 H CB 1.586 31.404 29.762 0.094 0.000 1.572 419 H HN 0.509 nan 8.280 nan 0.000 0.524 420 I N 3.524 124.249 120.570 0.260 0.000 2.389 420 I HA 0.218 4.388 4.170 0.000 0.000 0.288 420 I C -0.661 175.562 176.117 0.177 0.000 0.999 420 I CA -0.821 60.613 61.300 0.223 0.000 1.129 420 I CB 1.255 39.357 38.000 0.171 0.000 1.288 420 I HN 0.386 nan 8.210 nan 0.000 0.444 421 L N 6.478 127.822 121.223 0.201 0.000 2.294 421 L HA 0.929 5.269 4.340 0.000 0.000 0.283 421 L C -0.019 176.971 176.870 0.200 0.000 1.015 421 L CA 0.610 55.528 54.840 0.130 0.000 0.831 421 L CB 0.969 43.102 42.059 0.122 0.000 1.217 421 L HN 0.898 nan 8.230 nan 0.000 0.420 422 G N 3.841 112.646 108.800 0.008 0.000 2.343 422 G HA2 0.164 4.124 3.960 0.000 0.000 0.289 422 G HA3 0.164 4.124 3.960 0.000 0.000 0.289 422 G C -3.242 171.364 174.900 -0.490 0.000 1.295 422 G CA -0.909 44.046 45.100 -0.242 0.000 0.869 422 G HN 0.310 nan 8.290 nan 0.000 0.522 423 P HA 0.235 nan 4.420 nan 0.000 0.252 423 P C 1.001 178.067 177.300 -0.389 0.000 1.147 423 P CA 2.160 64.950 63.100 -0.517 0.000 0.779 423 P CB 0.093 31.467 31.700 -0.543 0.000 0.733 424 G N 3.956 112.593 108.800 -0.272 0.000 2.356 424 G HA2 -0.270 3.690 3.960 0.000 0.000 0.296 424 G HA3 -0.270 3.690 3.960 0.000 0.000 0.296 424 G C 1.244 176.046 174.900 -0.163 0.000 1.022 424 G CA 0.237 45.233 45.100 -0.172 0.000 0.961 424 G HN 0.640 nan 8.290 nan 0.000 0.510 425 A N -0.151 122.556 122.820 -0.188 0.000 1.908 425 A HA 0.151 4.471 4.320 0.000 0.000 0.218 425 A C 2.852 180.330 177.584 -0.177 0.000 1.181 425 A CA 2.236 54.191 52.037 -0.136 0.000 0.627 425 A CB -0.888 18.038 19.000 -0.122 0.000 0.818 425 A HN 1.685 nan 8.150 nan 0.000 0.445 426 G N -0.764 107.893 108.800 -0.239 0.000 2.469 426 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 426 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 426 G C 1.460 176.260 174.900 -0.167 0.000 1.136 426 G CA 1.286 46.222 45.100 -0.274 0.000 0.759 426 G HN 0.455 nan 8.290 nan 0.000 0.562 427 E N -0.181 119.948 120.200 -0.118 0.000 2.046 427 E HA 0.058 4.408 4.350 0.000 0.000 0.190 427 E C 2.445 178.973 176.600 -0.121 0.000 0.982 427 E CA 0.385 56.731 56.400 -0.090 0.000 0.800 427 E CB -0.466 29.200 29.700 -0.057 0.000 0.756 427 E HN 0.432 nan 8.360 nan 0.000 0.449 428 M N -0.043 119.475 119.600 -0.136 0.000 2.279 428 M HA -0.122 4.358 4.480 0.000 0.000 0.264 428 M C 2.046 178.171 176.300 -0.290 0.000 1.062 428 M CA 0.853 56.038 55.300 -0.192 0.000 1.099 428 M CB 0.087 32.605 32.600 -0.136 0.000 1.394 428 M HN 0.000 nan 8.290 nan 0.000 0.426 429 V N 0.450 120.227 119.914 -0.228 0.000 2.970 429 V HA -0.216 3.904 4.120 0.000 0.000 0.260 429 V C 1.315 177.281 176.094 -0.213 0.000 1.100 429 V CA 1.823 63.985 62.300 -0.231 0.000 1.122 429 V CB -0.738 30.963 31.823 -0.203 0.000 0.721 429 V HN 0.571 nan 8.190 nan 0.000 0.483 430 N N -0.080 118.507 118.700 -0.187 0.000 2.309 430 N HA -0.186 4.554 4.740 0.000 0.000 0.182 430 N C 1.807 177.240 175.510 -0.128 0.000 1.018 430 N CA 1.267 54.234 53.050 -0.138 0.000 0.876 430 N CB -0.014 38.407 38.487 -0.110 0.000 0.972 430 N HN 0.696 nan 8.380 nan 0.000 0.434 431 E N 1.118 121.201 120.200 -0.195 0.000 2.158 431 E HA -0.052 4.298 4.350 0.000 0.000 0.191 431 E C 1.927 178.436 176.600 -0.152 0.000 0.982 431 E CA 0.588 56.899 56.400 -0.150 0.000 0.823 431 E CB 0.020 29.607 29.700 -0.187 0.000 0.766 431 E HN 0.292 nan 8.360 nan 0.000 0.468 432 A N 1.587 124.206 122.820 -0.334 0.000 1.933 432 A HA -0.106 4.214 4.320 0.000 0.000 0.218 432 A C 2.434 180.026 177.584 0.014 0.000 1.175 432 A CA 1.812 53.782 52.037 -0.111 0.000 0.628 432 A CB -0.808 18.109 19.000 -0.138 0.000 0.814 432 A HN 0.433 nan 8.150 nan 0.000 0.444 433 A N -0.383 122.411 122.820 -0.043 0.000 1.865 433 A HA -0.077 4.243 4.320 0.000 0.000 0.217 433 A C 2.135 179.727 177.584 0.014 0.000 1.191 433 A CA 1.807 53.833 52.037 -0.018 0.000 0.623 433 A CB -0.797 18.175 19.000 -0.046 0.000 0.826 433 A HN 0.672 nan 8.150 nan 0.000 0.444 434 L N -0.114 121.121 121.223 0.021 0.000 2.013 434 L HA -0.186 4.154 4.340 0.000 0.000 0.212 434 L C 2.769 179.735 176.870 0.161 0.000 1.073 434 L CA 2.383 57.263 54.840 0.066 0.000 0.753 434 L CB -0.991 41.125 42.059 0.096 0.000 0.890 434 L HN 0.423 nan 8.230 nan 0.000 0.432 435 A N -0.762 122.169 122.820 0.186 0.000 1.869 435 A HA -0.298 4.022 4.320 0.000 0.000 0.218 435 A C 2.291 179.988 177.584 0.189 0.000 1.203 435 A CA 2.510 54.685 52.037 0.230 0.000 0.638 435 A CB -1.228 17.945 19.000 0.288 0.000 0.831 435 A HN 0.455 nan 8.150 nan 0.000 0.450 436 L N -0.832 120.471 121.223 0.134 0.000 2.046 436 L HA -0.144 4.196 4.340 0.000 0.000 0.208 436 L C 2.436 179.350 176.870 0.073 0.000 1.077 436 L CA 2.302 57.201 54.840 0.099 0.000 0.747 436 L CB -0.512 41.588 42.059 0.069 0.000 0.896 436 L HN 0.489 nan 8.230 nan 0.000 0.432 437 E N -1.277 118.940 120.200 0.029 0.000 2.171 437 E HA -0.265 4.085 4.350 0.000 0.000 0.197 437 E C 1.452 178.012 176.600 -0.066 0.000 0.997 437 E CA 1.460 57.831 56.400 -0.049 0.000 0.810 437 E CB -0.193 29.422 29.700 -0.142 0.000 0.738 437 E HN 0.543 nan 8.360 nan 0.000 0.467 438 Y N -0.826 119.501 120.300 0.045 0.000 2.461 438 Y HA 0.271 4.821 4.550 0.000 0.000 0.277 438 Y C 1.256 177.179 175.900 0.038 0.000 1.182 438 Y CA 0.439 58.562 58.100 0.038 0.000 1.276 438 Y CB 0.512 38.995 38.460 0.037 0.000 1.087 438 Y HN 0.126 nan 8.280 nan 0.000 0.519 439 G N 0.698 109.604 108.800 0.177 0.000 2.273 439 G HA2 -0.203 3.757 3.960 0.000 0.000 0.280 439 G HA3 -0.203 3.757 3.960 0.000 0.000 0.280 439 G C 0.489 175.462 174.900 0.122 0.000 1.047 439 G CA 0.094 45.270 45.100 0.127 0.000 0.869 439 G HN 0.647 nan 8.290 nan 0.000 0.502 440 A N -0.356 122.548 122.820 0.140 0.000 2.386 440 A HA 0.777 5.097 4.320 0.000 0.000 0.246 440 A C 1.078 178.707 177.584 0.075 0.000 1.089 440 A CA 0.896 52.997 52.037 0.106 0.000 0.790 440 A CB 0.424 19.500 19.000 0.126 0.000 1.042 440 A HN 2.087 nan 8.150 nan 0.000 0.497 441 S N -1.061 114.670 115.700 0.052 0.000 2.718 441 S HA 0.344 4.814 4.470 0.000 0.000 0.300 441 S C 0.916 175.528 174.600 0.021 0.000 1.117 441 S CA -0.145 58.078 58.200 0.040 0.000 1.002 441 S CB 0.761 63.982 63.200 0.034 0.000 1.092 441 S HN 0.771 nan 8.310 nan 0.000 0.542 442 C N 0.590 119.897 119.300 0.012 0.000 2.425 442 C HA -0.012 4.448 4.460 0.000 0.000 0.277 442 C C 2.621 177.602 174.990 -0.016 0.000 1.280 442 C CA 0.835 59.841 59.018 -0.020 0.000 1.744 442 C CB -1.552 26.182 27.740 -0.009 0.000 1.989 442 C HN 1.030 nan 8.230 nan 0.000 0.491 443 E N 0.942 121.147 120.200 0.009 0.000 2.160 443 E HA -0.212 4.138 4.350 0.000 0.000 0.195 443 E C 1.475 178.075 176.600 0.000 0.000 0.991 443 E CA 1.096 57.502 56.400 0.009 0.000 0.810 443 E CB -0.183 29.529 29.700 0.020 0.000 0.742 443 E HN 0.639 nan 8.360 nan 0.000 0.466 444 D N 0.055 120.457 120.400 0.004 0.000 2.144 444 D HA -0.124 4.516 4.640 0.000 0.000 0.200 444 D C 1.983 178.291 176.300 0.014 0.000 0.978 444 D CA 0.879 54.882 54.000 0.004 0.000 0.833 444 D CB 0.052 40.858 40.800 0.010 0.000 0.961 444 D HN 0.313 nan 8.370 nan 0.000 0.470 445 I N 1.045 121.621 120.570 0.010 0.000 2.400 445 I HA -0.100 4.070 4.170 0.000 0.000 0.248 445 I C 2.552 178.701 176.117 0.054 0.000 1.109 445 I CA 0.386 61.712 61.300 0.043 0.000 1.425 445 I CB -0.045 37.920 38.000 -0.057 0.000 1.094 445 I HN -0.136 nan 8.210 nan 0.000 0.425 446 A N 0.501 123.306 122.820 -0.025 0.000 1.933 446 A HA -0.199 4.122 4.320 0.000 0.000 0.218 446 A C 2.161 179.751 177.584 0.010 0.000 1.175 446 A CA 1.414 53.436 52.037 -0.026 0.000 0.628 446 A CB -0.395 18.576 19.000 -0.049 0.000 0.814 446 A HN 0.174 nan 8.150 nan 0.000 0.444 447 R N -0.470 120.032 120.500 0.004 0.000 2.357 447 R HA 0.103 4.443 4.340 0.000 0.000 0.202 447 R C -0.300 176.002 176.300 0.003 0.000 1.047 447 R CA 0.059 56.157 56.100 -0.004 0.000 1.034 447 R CB -1.036 29.256 30.300 -0.013 0.000 0.875 447 R HN 0.280 nan 8.270 nan 0.000 0.473 448 V N 0.087 120.020 119.914 0.031 0.000 2.398 448 V HA 0.141 4.261 4.120 0.000 0.000 0.286 448 V C -0.081 175.987 176.094 -0.043 0.000 1.026 448 V CA -1.234 61.051 62.300 -0.026 0.000 0.868 448 V CB 1.568 33.352 31.823 -0.066 0.000 0.982 448 V HN 0.135 nan 8.190 nan 0.000 0.443 449 C N 6.886 126.141 119.300 -0.075 0.000 2.492 449 C HA 0.375 4.835 4.460 0.000 0.000 0.362 449 C C 0.429 175.371 174.990 -0.079 0.000 1.207 449 C CA -0.372 58.630 59.018 -0.026 0.000 1.626 449 C CB -1.832 25.897 27.740 -0.019 0.000 2.239 449 C HN 0.893 nan 8.230 nan 0.000 0.547 450 H N 3.665 122.757 119.070 0.037 0.000 2.489 450 H HA 0.513 5.069 4.556 0.000 0.000 0.322 450 H C 0.696 176.057 175.328 0.055 0.000 1.091 450 H CA 0.557 56.635 56.048 0.050 0.000 1.291 450 H CB 1.173 30.971 29.762 0.060 0.000 1.436 450 H HN 0.890 nan 8.280 nan 0.000 0.480 451 A N 2.516 125.423 122.820 0.145 0.000 2.555 451 A HA 0.025 4.345 4.320 0.000 0.000 0.233 451 A C -0.275 177.395 177.584 0.144 0.000 1.060 451 A CA 0.200 52.311 52.037 0.123 0.000 0.759 451 A CB -0.233 18.818 19.000 0.085 0.000 0.995 451 A HN 0.888 nan 8.150 nan 0.000 0.506 452 H N 1.754 120.861 119.070 0.062 0.000 2.467 452 H HA 0.610 5.166 4.556 0.000 0.000 0.326 452 H C -2.326 173.034 175.328 0.053 0.000 1.094 452 H CA -1.295 54.788 56.048 0.058 0.000 1.253 452 H CB 1.160 30.951 29.762 0.048 0.000 1.439 452 H HN 0.560 nan 8.280 nan 0.000 0.479 453 P HA 0.314 nan 4.420 nan 0.000 0.305 453 P C -1.546 175.658 177.300 -0.160 0.000 1.378 453 P CA -0.718 62.086 63.100 -0.495 0.000 0.926 453 P CB 1.938 33.346 31.700 -0.487 0.000 1.051 454 T N -0.494 114.001 114.554 -0.099 0.000 2.900 454 T HA 0.269 4.619 4.350 0.000 0.000 0.303 454 T C 0.900 175.617 174.700 0.029 0.000 1.142 454 T CA -0.805 61.292 62.100 -0.005 0.000 1.007 454 T CB 0.815 69.705 68.868 0.037 0.000 1.156 454 T HN -0.051 nan 8.240 nan 0.000 0.490 455 L N 1.273 122.536 121.223 0.067 0.000 2.187 455 L HA -0.022 4.318 4.340 0.000 0.000 0.213 455 L C 2.624 179.605 176.870 0.185 0.000 1.100 455 L CA 1.517 56.453 54.840 0.160 0.000 0.765 455 L CB -1.844 40.265 42.059 0.083 0.000 0.904 455 L HN 0.844 nan 8.230 nan 0.000 0.437 456 S N -0.682 115.078 115.700 0.100 0.000 2.474 456 S HA -0.134 4.336 4.470 0.000 0.000 0.235 456 S C 1.725 176.295 174.600 -0.051 0.000 0.997 456 S CA 0.558 58.801 58.200 0.072 0.000 0.949 456 S CB -0.086 63.184 63.200 0.118 0.000 0.766 456 S HN 0.525 nan 8.310 nan 0.000 0.517 457 E N 1.350 121.519 120.200 -0.051 0.000 2.150 457 E HA -0.070 4.280 4.350 0.000 0.000 0.193 457 E C 2.325 178.754 176.600 -0.286 0.000 0.985 457 E CA 0.831 57.134 56.400 -0.163 0.000 0.814 457 E CB -0.202 29.452 29.700 -0.078 0.000 0.752 457 E HN 0.526 nan 8.360 nan 0.000 0.466 458 A N 1.256 123.970 122.820 -0.177 0.000 1.908 458 A HA -0.220 4.100 4.320 0.000 0.000 0.218 458 A C 1.959 179.412 177.584 -0.218 0.000 1.181 458 A CA 1.173 53.029 52.037 -0.301 0.000 0.627 458 A CB -0.762 18.112 19.000 -0.211 0.000 0.818 458 A HN 0.323 nan 8.150 nan 0.000 0.445 459 F N 0.546 120.363 119.950 -0.221 0.000 2.091 459 F HA -0.221 4.306 4.527 0.000 0.000 0.299 459 F C 2.378 178.016 175.800 -0.271 0.000 1.103 459 F CA 2.185 60.069 58.000 -0.194 0.000 1.228 459 F CB -0.414 38.495 39.000 -0.151 0.000 0.984 459 F HN 0.207 nan 8.300 nan 0.000 0.477 460 R N 0.229 120.469 120.500 -0.435 0.000 2.080 460 R HA -0.175 4.165 4.340 0.000 0.000 0.236 460 R C 2.273 178.347 176.300 -0.376 0.000 1.137 460 R CA 1.876 57.695 56.100 -0.467 0.000 0.943 460 R CB -0.371 29.674 30.300 -0.425 0.000 0.846 460 R HN 0.290 nan 8.270 nan 0.000 0.431 461 E N -0.088 119.833 120.200 -0.464 0.000 2.110 461 E HA -0.172 4.178 4.350 0.000 0.000 0.193 461 E C 1.818 178.260 176.600 -0.264 0.000 0.988 461 E CA 1.212 57.315 56.400 -0.495 0.000 0.804 461 E CB -0.114 28.831 29.700 -1.259 0.000 0.745 461 E HN 0.445 nan 8.360 nan 0.000 0.458 462 A N 1.282 123.958 122.820 -0.241 0.000 1.930 462 A HA -0.170 4.150 4.320 0.000 0.000 0.217 462 A C 1.929 179.456 177.584 -0.096 0.000 1.175 462 A CA 1.551 53.550 52.037 -0.063 0.000 0.627 462 A CB -0.603 18.367 19.000 -0.051 0.000 0.815 462 A HN 0.200 nan 8.150 nan 0.000 0.443 463 N N -0.456 118.105 118.700 -0.231 0.000 2.244 463 N HA -0.022 4.718 4.740 0.000 0.000 0.183 463 N C 1.622 177.083 175.510 -0.082 0.000 1.016 463 N CA 0.909 53.840 53.050 -0.199 0.000 0.866 463 N CB -0.196 38.085 38.487 -0.345 0.000 0.980 463 N HN 0.511 nan 8.380 nan 0.000 0.430 464 L N 0.005 121.184 121.223 -0.074 0.000 2.141 464 L HA -0.024 4.316 4.340 0.000 0.000 0.209 464 L C 1.963 178.898 176.870 0.109 0.000 1.094 464 L CA 0.831 55.677 54.840 0.010 0.000 0.763 464 L CB -0.163 41.885 42.059 -0.018 0.000 0.908 464 L HN 0.171 nan 8.230 nan 0.000 0.437 465 A N -0.503 122.374 122.820 0.095 0.000 1.970 465 A HA 0.015 4.335 4.320 0.000 0.000 0.216 465 A C 2.353 179.993 177.584 0.093 0.000 1.170 465 A CA 1.192 53.311 52.037 0.137 0.000 0.645 465 A CB -0.532 18.571 19.000 0.172 0.000 0.816 465 A HN 0.526 nan 8.150 nan 0.000 0.447 466 A N -0.474 122.384 122.820 0.063 0.000 1.840 466 A HA -0.048 4.272 4.320 0.000 0.000 0.214 466 A C 2.492 180.110 177.584 0.056 0.000 1.198 466 A CA 2.034 54.103 52.037 0.052 0.000 0.608 466 A CB -1.169 17.856 19.000 0.042 0.000 0.839 466 A HN 0.639 nan 8.150 nan 0.000 0.443 467 S N -1.348 114.390 115.700 0.063 0.000 2.359 467 S HA -0.215 4.255 4.470 0.000 0.000 0.222 467 S C 1.660 176.344 174.600 0.141 0.000 1.038 467 S CA 2.122 60.373 58.200 0.085 0.000 1.051 467 S CB -0.454 62.791 63.200 0.075 0.000 0.944 467 S HN 0.695 nan 8.310 nan 0.000 0.433 468 F N 0.671 120.621 119.950 0.001 0.000 2.731 468 F HA 0.440 4.967 4.527 0.000 0.000 0.298 468 F C 1.420 177.225 175.800 0.008 0.000 1.106 468 F CA 0.856 58.858 58.000 0.003 0.000 1.329 468 F CB 0.437 39.438 39.000 0.002 0.000 1.100 468 F HN 0.426 nan 8.300 nan 0.000 0.592 469 G N 1.523 110.286 108.800 -0.063 0.000 2.179 469 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 469 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 469 G C -0.050 174.805 174.900 -0.076 0.000 0.990 469 G CA 0.074 45.080 45.100 -0.156 0.000 0.646 469 G HN 0.691 nan 8.290 nan 0.000 0.517 470 K N -1.143 119.311 120.400 0.089 0.000 2.774 470 K HA 0.572 4.892 4.320 0.000 0.000 0.283 470 K C -0.093 176.675 176.600 0.280 0.000 1.050 470 K CA -0.171 56.212 56.287 0.161 0.000 0.872 470 K CB 0.362 32.914 32.500 0.088 0.000 1.434 470 K HN 0.827 nan 8.250 nan 0.000 0.372 471 S N 1.292 117.144 115.700 0.254 0.000 2.647 471 S HA 0.453 4.923 4.470 0.000 0.000 0.284 471 S C 0.663 175.398 174.600 0.225 0.000 1.134 471 S CA -0.768 57.586 58.200 0.258 0.000 1.027 471 S CB 0.747 64.183 63.200 0.394 0.000 1.180 471 S HN 0.645 nan 8.310 nan 0.000 0.521 472 I N 0.302 120.994 120.570 0.203 0.000 3.616 472 I HA 0.239 4.409 4.170 0.000 0.000 0.296 472 I C 0.516 176.752 176.117 0.199 0.000 1.226 472 I CA 0.542 61.930 61.300 0.147 0.000 1.394 472 I CB -0.759 37.282 38.000 0.069 0.000 1.171 472 I HN 0.590 nan 8.210 nan 0.000 0.442 473 N N -0.133 118.774 118.700 0.344 0.000 2.280 473 N HA 0.069 4.809 4.740 0.000 0.000 0.192 473 N C -0.119 175.637 175.510 0.411 0.000 1.109 473 N CA 0.206 53.500 53.050 0.408 0.000 0.855 473 N CB 1.344 40.151 38.487 0.533 0.000 0.974 473 N HN 0.244 nan 8.380 nan 0.000 0.482 474 F N 0.000 120.052 119.950 0.169 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 474 F CB 0.000 38.731 39.000 -0.448 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574