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 1nvd_1_A DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVXXXXXRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVLAP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.307 177.300 0.012 0.000 1.155 4 P CA 0.000 63.107 63.100 0.012 0.000 0.800 4 P CB 0.000 31.715 31.700 0.025 0.000 0.726 5 T N 2.053 116.609 114.554 0.005 0.000 2.823 5 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 5 T C -0.399 174.300 174.700 -0.001 0.000 0.998 5 T CA -0.786 61.318 62.100 0.007 0.000 0.994 5 T CB 1.760 70.634 68.868 0.010 0.000 0.960 5 T HN 0.129 nan 8.240 nan 0.000 0.448 6 K N 2.328 122.731 120.400 0.004 0.000 2.270 6 K HA 0.644 4.964 4.320 -0.000 0.000 0.255 6 K C -1.093 175.506 176.600 -0.001 0.000 0.936 6 K CA -0.814 55.473 56.287 -0.000 0.000 0.809 6 K CB 1.679 34.185 32.500 0.010 0.000 1.131 6 K HN 0.332 nan 8.250 nan 0.000 0.427 7 I N 0.917 121.481 120.570 -0.011 0.000 2.603 7 I HA 0.268 4.438 4.170 -0.000 0.000 0.300 7 I C -0.126 175.981 176.117 -0.016 0.000 1.017 7 I CA -0.294 61.001 61.300 -0.008 0.000 1.098 7 I CB 2.130 40.124 38.000 -0.009 0.000 1.279 7 I HN 0.412 nan 8.210 nan 0.000 0.437 8 S N 5.133 120.828 115.700 -0.008 0.000 2.549 8 S HA 0.768 5.237 4.470 -0.000 0.000 0.297 8 S C -0.701 173.885 174.600 -0.024 0.000 1.115 8 S CA -0.522 57.667 58.200 -0.018 0.000 1.059 8 S CB 1.303 64.498 63.200 -0.008 0.000 1.046 8 S HN 0.531 nan 8.310 nan 0.000 0.506 9 I N 2.568 123.112 120.570 -0.043 0.000 2.656 9 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 9 I C -0.876 175.202 176.117 -0.065 0.000 1.144 9 I CA -1.047 60.220 61.300 -0.055 0.000 1.038 9 I CB 1.082 39.042 38.000 -0.067 0.000 1.244 9 I HN 0.729 nan 8.210 nan 0.000 0.420 10 L N 7.931 129.113 121.223 -0.069 0.000 3.854 10 L HA -0.271 4.069 4.340 -0.000 0.000 0.460 10 L C 1.133 177.967 176.870 -0.059 0.000 1.228 10 L CA 0.893 55.691 54.840 -0.070 0.000 0.760 10 L CB -1.866 40.146 42.059 -0.079 0.000 1.597 10 L HN 1.164 nan 8.230 nan 0.000 0.852 11 G N -0.726 108.046 108.800 -0.047 0.000 2.189 11 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 11 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 11 G C 0.385 175.265 174.900 -0.034 0.000 0.975 11 G CA 0.754 45.832 45.100 -0.036 0.000 0.644 11 G HN 0.580 nan 8.290 nan 0.000 0.537 12 R N 0.360 120.834 120.500 -0.043 0.000 2.807 12 R HA 0.470 4.810 4.340 -0.000 0.000 0.276 12 R C -0.704 175.571 176.300 -0.041 0.000 0.979 12 R CA -0.743 55.332 56.100 -0.042 0.000 0.928 12 R CB 0.932 31.198 30.300 -0.056 0.000 1.191 12 R HN 0.194 nan 8.270 nan 0.000 0.471 13 E N 1.798 121.980 120.200 -0.029 0.000 2.122 13 E HA 0.052 4.402 4.350 -0.000 0.000 0.288 13 E C 0.464 177.040 176.600 -0.041 0.000 1.260 13 E CA -0.062 56.323 56.400 -0.024 0.000 1.344 13 E CB 0.655 30.354 29.700 -0.002 0.000 1.337 13 E HN 0.599 nan 8.360 nan 0.000 0.484 14 S N 0.284 115.939 115.700 -0.075 0.000 2.496 14 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 14 S C 0.934 175.439 174.600 -0.158 0.000 0.996 14 S CA -0.022 58.105 58.200 -0.122 0.000 0.927 14 S CB 0.009 63.118 63.200 -0.151 0.000 0.774 14 S HN 0.242 nan 8.310 nan 0.000 0.524 15 I N 3.310 123.813 120.570 -0.112 0.000 2.315 15 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 15 I C -0.723 175.351 176.117 -0.071 0.000 1.006 15 I CA -0.624 60.611 61.300 -0.108 0.000 1.265 15 I CB 0.976 38.931 38.000 -0.075 0.000 1.387 15 I HN 0.133 nan 8.210 nan 0.000 0.475 16 I N 5.711 126.238 120.570 -0.071 0.000 2.406 16 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 16 I C 0.078 176.184 176.117 -0.019 0.000 0.999 16 I CA -0.734 60.544 61.300 -0.037 0.000 1.124 16 I CB 1.517 39.508 38.000 -0.014 0.000 1.289 16 I HN 0.552 nan 8.210 nan 0.000 0.441 17 A N 5.378 128.182 122.820 -0.027 0.000 2.335 17 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 17 A C -0.825 176.758 177.584 -0.002 0.000 1.118 17 A CA -0.336 51.699 52.037 -0.004 0.000 0.757 17 A CB 1.701 20.702 19.000 0.001 0.000 1.188 17 A HN 0.774 nan 8.150 nan 0.000 0.460 18 D N 0.916 121.326 120.400 0.017 0.000 2.725 18 D HA 0.279 4.919 4.640 -0.000 0.000 0.292 18 D C -1.815 174.546 176.300 0.102 0.000 1.288 18 D CA -0.290 53.743 54.000 0.055 0.000 0.784 18 D CB 1.267 42.070 40.800 0.005 0.000 1.308 18 D HN 0.290 nan 8.370 nan 0.000 0.429 19 F N 0.858 120.818 119.950 0.017 0.000 2.391 19 F HA 0.501 5.028 4.527 -0.000 0.000 0.359 19 F C 1.121 176.938 175.800 0.028 0.000 1.122 19 F CA 0.933 58.949 58.000 0.027 0.000 1.120 19 F CB 0.859 39.883 39.000 0.040 0.000 1.142 19 F HN 0.569 nan 8.300 nan 0.000 0.483 20 G N 4.990 113.708 108.800 -0.136 0.000 2.179 20 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 20 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 20 G C 1.093 176.030 174.900 0.062 0.000 0.990 20 G CA 0.192 45.302 45.100 0.016 0.000 0.646 20 G HN 0.714 nan 8.290 nan 0.000 0.517 21 L N -0.802 120.448 121.223 0.046 0.000 2.051 21 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 21 L C 2.639 179.634 176.870 0.208 0.000 1.076 21 L CA 2.486 57.388 54.840 0.104 0.000 0.758 21 L CB -0.384 41.707 42.059 0.053 0.000 0.890 21 L HN 0.603 nan 8.230 nan 0.000 0.433 22 W N 1.240 122.508 121.300 -0.054 0.000 2.332 22 W HA -0.254 4.406 4.660 -0.000 0.000 0.321 22 W C 2.760 179.339 176.519 0.100 0.000 1.219 22 W CA 1.444 58.803 57.345 0.024 0.000 1.277 22 W CB -0.170 29.218 29.460 -0.119 0.000 1.161 22 W HN 0.079 nan 8.180 nan 0.000 0.476 23 R N 0.092 120.671 120.500 0.131 0.000 2.105 23 R HA -0.174 4.165 4.340 -0.000 0.000 0.239 23 R C 0.862 177.150 176.300 -0.020 0.000 1.135 23 R CA 1.768 57.878 56.100 0.017 0.000 0.967 23 R CB -0.466 29.877 30.300 0.071 0.000 0.861 23 R HN 0.369 nan 8.270 nan 0.000 0.442 24 N N -2.201 116.524 118.700 0.042 0.000 2.466 24 N HA -0.022 4.718 4.740 -0.000 0.000 0.272 24 N C -0.376 175.188 175.510 0.091 0.000 1.455 24 N CA -0.096 52.972 53.050 0.030 0.000 0.875 24 N CB 0.433 38.945 38.487 0.043 0.000 1.372 24 N HN 0.169 nan 8.380 nan 0.000 0.492 25 Y N -0.035 120.236 120.300 -0.049 0.000 2.713 25 Y HA 0.245 4.795 4.550 -0.000 0.000 0.265 25 Y C 1.625 177.460 175.900 -0.107 0.000 1.177 25 Y CA 0.260 58.333 58.100 -0.044 0.000 1.144 25 Y CB 0.159 38.621 38.460 0.004 0.000 1.360 25 Y HN -0.140 nan 8.280 nan 0.000 0.491 26 V N 1.598 121.563 119.914 0.085 0.000 2.214 26 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 26 V C 2.639 178.723 176.094 -0.017 0.000 1.051 26 V CA 2.554 64.778 62.300 -0.126 0.000 1.003 26 V CB -1.709 30.102 31.823 -0.019 0.000 0.635 26 V HN 0.485 nan 8.190 nan 0.000 0.447 27 A N -0.011 122.797 122.820 -0.020 0.000 1.881 27 A HA -0.400 3.920 4.320 -0.000 0.000 0.219 27 A C 2.351 179.846 177.584 -0.150 0.000 1.215 27 A CA 2.983 54.910 52.037 -0.184 0.000 0.648 27 A CB -0.787 17.906 19.000 -0.511 0.000 0.832 27 A HN 0.581 nan 8.150 nan 0.000 0.455 28 K N -0.910 119.374 120.400 -0.194 0.000 2.044 28 K HA -0.268 4.051 4.320 -0.000 0.000 0.210 28 K C 1.813 178.315 176.600 -0.163 0.000 1.049 28 K CA 2.114 58.282 56.287 -0.199 0.000 0.927 28 K CB -0.311 32.044 32.500 -0.242 0.000 0.713 28 K HN 0.481 nan 8.250 nan 0.000 0.443 29 D N 0.147 120.437 120.400 -0.185 0.000 2.144 29 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 29 D C 1.963 178.329 176.300 0.110 0.000 0.978 29 D CA 0.863 54.825 54.000 -0.062 0.000 0.833 29 D CB 0.087 40.910 40.800 0.038 0.000 0.961 29 D HN 0.205 nan 8.370 nan 0.000 0.470 30 L N 0.209 121.518 121.223 0.144 0.000 2.012 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 30 L C 2.263 179.266 176.870 0.223 0.000 1.073 30 L CA 0.561 55.548 54.840 0.245 0.000 0.748 30 L CB -0.507 41.681 42.059 0.216 0.000 0.891 30 L HN 0.190 nan 8.230 nan 0.000 0.431 31 I N 0.128 120.746 120.570 0.080 0.000 2.264 31 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 31 I C 2.762 178.936 176.117 0.094 0.000 1.111 31 I CA 1.959 63.308 61.300 0.081 0.000 1.382 31 I CB -1.289 36.673 38.000 -0.064 0.000 1.060 31 I HN 0.385 nan 8.210 nan 0.000 0.418 32 S N -0.033 115.700 115.700 0.056 0.000 2.404 32 S HA -0.028 4.442 4.470 -0.000 0.000 0.223 32 S C 1.443 176.088 174.600 0.074 0.000 1.040 32 S CA 0.550 58.777 58.200 0.045 0.000 0.957 32 S CB -0.244 62.957 63.200 0.002 0.000 0.826 32 S HN 0.286 nan 8.310 nan 0.000 0.491 33 D N -0.067 120.393 120.400 0.101 0.000 2.367 33 D HA 0.263 4.903 4.640 -0.000 0.000 0.207 33 D C -0.169 176.209 176.300 0.130 0.000 1.034 33 D CA 0.238 54.302 54.000 0.107 0.000 0.861 33 D CB 0.350 41.221 40.800 0.117 0.000 0.943 33 D HN 0.356 nan 8.370 nan 0.000 0.515 34 C N 1.035 120.446 119.300 0.186 0.000 3.163 34 C HA 0.374 4.834 4.460 -0.000 0.000 0.228 34 C C 0.466 175.604 174.990 0.246 0.000 1.593 34 C CA -1.077 58.068 59.018 0.212 0.000 1.489 34 C CB -1.224 26.693 27.740 0.296 0.000 2.294 34 C HN 0.114 nan 8.230 nan 0.000 0.508 35 S N 1.793 117.596 115.700 0.172 0.000 2.563 35 S HA 0.368 4.838 4.470 -0.000 0.000 0.294 35 S C 0.070 174.727 174.600 0.096 0.000 1.279 35 S CA 0.963 59.259 58.200 0.159 0.000 1.069 35 S CB 0.303 63.562 63.200 0.098 0.000 0.828 35 S HN 0.870 nan 8.310 nan 0.000 0.497 36 S N 2.036 117.791 115.700 0.092 0.000 2.633 36 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 36 S C 0.514 175.118 174.600 0.006 0.000 1.112 36 S CA 0.031 58.195 58.200 -0.059 0.000 0.828 36 S CB 0.581 63.586 63.200 -0.326 0.000 1.086 36 S HN 0.988 nan 8.310 nan 0.000 0.461 37 T N -0.509 114.034 114.554 -0.017 0.000 3.057 37 T HA 0.333 4.683 4.350 -0.000 0.000 0.254 37 T C 0.445 175.184 174.700 0.065 0.000 1.094 37 T CA 0.526 62.661 62.100 0.058 0.000 1.088 37 T CB -0.165 68.725 68.868 0.037 0.000 0.934 37 T HN 0.587 nan 8.240 nan 0.000 0.497 38 T N 1.561 116.060 114.554 -0.093 0.000 2.928 38 T HA 0.566 4.916 4.350 -0.000 0.000 0.296 38 T C -1.912 172.619 174.700 -0.281 0.000 1.000 38 T CA -0.532 61.527 62.100 -0.069 0.000 0.989 38 T CB 1.295 70.130 68.868 -0.055 0.000 1.005 38 T HN 0.204 nan 8.240 nan 0.000 0.442 39 Y N 1.207 121.550 120.300 0.072 0.000 2.331 39 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 39 Y C -0.270 175.641 175.900 0.019 0.000 0.960 39 Y CA -1.062 57.058 58.100 0.034 0.000 1.130 39 Y CB 1.605 40.034 38.460 -0.052 0.000 1.164 39 Y HN 0.335 nan 8.280 nan 0.000 0.458 40 V N 5.610 125.624 119.914 0.167 0.000 2.357 40 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 40 V C -0.478 175.727 176.094 0.186 0.000 1.018 40 V CA -0.831 61.585 62.300 0.193 0.000 0.841 40 V CB 1.656 33.567 31.823 0.146 0.000 0.991 40 V HN 0.665 nan 8.190 nan 0.000 0.437 41 L N 6.603 127.939 121.223 0.189 0.000 2.282 41 L HA 0.731 5.071 4.340 -0.000 0.000 0.288 41 L C -0.941 175.997 176.870 0.113 0.000 1.033 41 L CA -0.330 54.588 54.840 0.129 0.000 0.807 41 L CB 1.571 43.695 42.059 0.108 0.000 1.209 41 L HN 0.444 nan 8.230 nan 0.000 0.423 42 V N 3.977 123.933 119.914 0.071 0.000 2.495 42 V HA 0.722 4.842 4.120 -0.000 0.000 0.298 42 V C 0.150 176.254 176.094 0.017 0.000 1.031 42 V CA -0.141 62.190 62.300 0.051 0.000 0.871 42 V CB 1.672 33.499 31.823 0.007 0.000 0.988 42 V HN 0.987 nan 8.190 nan 0.000 0.432 43 T N 0.687 115.256 114.554 0.024 0.000 2.612 43 T HA 0.623 4.972 4.350 -0.000 0.000 0.296 43 T C -1.387 173.313 174.700 -0.001 0.000 1.148 43 T CA -0.740 61.352 62.100 -0.014 0.000 1.077 43 T CB 1.745 70.602 68.868 -0.019 0.000 1.591 43 T HN 0.714 nan 8.240 nan 0.000 0.479 44 D N -1.073 119.319 120.400 -0.014 0.000 2.350 44 D HA 0.466 5.106 4.640 -0.000 0.000 0.238 44 D C 1.476 177.769 176.300 -0.011 0.000 0.989 44 D CA -0.157 53.836 54.000 -0.013 0.000 0.921 44 D CB 1.194 41.986 40.800 -0.014 0.000 1.297 44 D HN 0.688 nan 8.370 nan 0.000 0.490 45 T N -0.961 113.580 114.554 -0.023 0.000 2.760 45 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 45 T C 1.204 175.908 174.700 0.006 0.000 1.047 45 T CA 1.281 63.369 62.100 -0.020 0.000 1.139 45 T CB -0.546 68.304 68.868 -0.030 0.000 0.855 45 T HN 0.385 nan 8.240 nan 0.000 0.471 46 N N 1.830 120.539 118.700 0.014 0.000 2.083 46 N HA 0.081 4.821 4.740 -0.000 0.000 0.190 46 N C 2.088 177.638 175.510 0.066 0.000 1.047 46 N CA 1.541 54.610 53.050 0.032 0.000 0.845 46 N CB -0.480 38.025 38.487 0.031 0.000 1.025 46 N HN 0.417 nan 8.380 nan 0.000 0.428 47 I N 1.178 121.794 120.570 0.077 0.000 2.208 47 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 47 I C 2.518 178.758 176.117 0.204 0.000 1.097 47 I CA 1.375 62.769 61.300 0.157 0.000 1.363 47 I CB -0.996 37.020 38.000 0.026 0.000 1.051 47 I HN 0.162 nan 8.210 nan 0.000 0.413 48 G N 1.385 110.252 108.800 0.112 0.000 2.545 48 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 48 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 48 G C 1.766 176.746 174.900 0.133 0.000 1.218 48 G CA 1.442 46.617 45.100 0.124 0.000 0.787 48 G HN 0.522 nan 8.290 nan 0.000 0.571 49 S N 0.356 116.103 115.700 0.077 0.000 2.440 49 S HA -0.071 4.398 4.470 -0.000 0.000 0.240 49 S C 2.163 176.782 174.600 0.031 0.000 1.014 49 S CA 1.477 59.707 58.200 0.051 0.000 0.980 49 S CB -0.291 62.924 63.200 0.025 0.000 0.775 49 S HN 0.422 nan 8.310 nan 0.000 0.499 50 I N -1.646 118.933 120.570 0.016 0.000 3.081 50 I HA 0.144 4.314 4.170 -0.000 0.000 0.274 50 I C 1.372 177.339 176.117 -0.250 0.000 1.178 50 I CA 0.628 61.826 61.300 -0.170 0.000 1.460 50 I CB 0.109 37.914 38.000 -0.326 0.000 1.137 50 I HN 0.222 nan 8.210 nan 0.000 0.443 51 Y N -0.467 119.958 120.300 0.208 0.000 2.426 51 Y HA 0.137 4.686 4.550 -0.000 0.000 0.249 51 Y C 2.416 178.627 175.900 0.518 0.000 1.103 51 Y CA 0.142 58.474 58.100 0.387 0.000 1.256 51 Y CB -0.055 38.603 38.460 0.330 0.000 1.208 51 Y HN -0.102 nan 8.280 nan 0.000 0.519 52 T N 1.305 116.134 114.554 0.458 0.000 2.701 52 T HA -0.081 4.268 4.350 -0.000 0.000 0.263 52 T C -0.576 174.315 174.700 0.318 0.000 1.040 52 T CA 1.434 63.776 62.100 0.402 0.000 1.147 52 T CB -1.096 67.926 68.868 0.256 0.000 0.865 52 T HN 0.106 nan 8.240 nan 0.000 0.426 53 P HA -0.187 nan 4.420 nan 0.000 0.217 53 P C 1.897 179.277 177.300 0.134 0.000 1.158 53 P CA 1.554 64.740 63.100 0.144 0.000 0.887 53 P CB -0.210 31.550 31.700 0.100 0.000 0.792 54 S N -1.929 113.872 115.700 0.168 0.000 2.359 54 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 54 S C 1.876 176.490 174.600 0.024 0.000 1.035 54 S CA 1.263 59.527 58.200 0.107 0.000 1.018 54 S CB -1.193 62.112 63.200 0.175 0.000 0.876 54 S HN 0.002 nan 8.310 nan 0.000 0.448 55 F N 2.276 122.164 119.950 -0.104 0.000 2.186 55 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 55 F C 2.271 178.012 175.800 -0.099 0.000 1.090 55 F CA 1.803 59.629 58.000 -0.289 0.000 1.307 55 F CB -0.437 38.332 39.000 -0.385 0.000 1.019 55 F HN 0.348 nan 8.300 nan 0.000 0.489 56 E N -0.368 119.883 120.200 0.084 0.000 2.070 56 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 56 E C 1.980 178.572 176.600 -0.014 0.000 1.004 56 E CA 1.613 58.053 56.400 0.068 0.000 0.805 56 E CB -0.361 29.409 29.700 0.116 0.000 0.744 56 E HN 0.348 nan 8.360 nan 0.000 0.451 57 E N 0.845 121.016 120.200 -0.049 0.000 2.152 57 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 57 E C 1.824 178.327 176.600 -0.161 0.000 0.983 57 E CA 1.164 57.518 56.400 -0.076 0.000 0.818 57 E CB -0.148 29.522 29.700 -0.050 0.000 0.758 57 E HN 0.249 nan 8.360 nan 0.000 0.467 58 A N -0.289 122.374 122.820 -0.262 0.000 1.930 58 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 58 A C 2.100 179.439 177.584 -0.408 0.000 1.175 58 A CA 1.184 53.011 52.037 -0.349 0.000 0.627 58 A CB -0.778 17.943 19.000 -0.466 0.000 0.815 58 A HN 0.423 nan 8.150 nan 0.000 0.443 59 F N 0.628 120.177 119.950 -0.669 0.000 2.060 59 F HA -0.083 4.444 4.527 -0.000 0.000 0.295 59 F C 2.324 177.934 175.800 -0.316 0.000 1.120 59 F CA 1.872 59.523 58.000 -0.582 0.000 1.205 59 F CB -0.398 38.243 39.000 -0.598 0.000 0.986 59 F HN 0.203 nan 8.300 nan 0.000 0.470 60 R N 0.657 121.020 120.500 -0.229 0.000 2.159 60 R HA -0.209 4.130 4.340 -0.000 0.000 0.237 60 R C 2.287 178.434 176.300 -0.255 0.000 1.131 60 R CA 1.743 57.703 56.100 -0.233 0.000 0.982 60 R CB -0.355 29.910 30.300 -0.059 0.000 0.868 60 R HN 0.333 nan 8.270 nan 0.000 0.453 61 K N -0.394 119.861 120.400 -0.241 0.000 2.228 61 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 61 K C 2.011 178.472 176.600 -0.232 0.000 1.051 61 K CA 0.522 56.689 56.287 -0.199 0.000 0.960 61 K CB 0.176 32.576 32.500 -0.167 0.000 0.743 61 K HN -0.017 nan 8.250 nan 0.000 0.458 62 R N 0.004 120.311 120.500 -0.321 0.000 2.223 62 R HA 0.162 4.502 4.340 -0.000 0.000 0.198 62 R C 1.650 177.743 176.300 -0.346 0.000 0.984 62 R CA 0.902 56.818 56.100 -0.308 0.000 1.018 62 R CB 0.012 30.115 30.300 -0.328 0.000 0.945 62 R HN 0.217 nan 8.270 nan 0.000 0.479 63 A N 0.317 122.842 122.820 -0.491 0.000 2.016 63 A HA 0.090 4.409 4.320 -0.000 0.000 0.217 63 A C 2.237 179.669 177.584 -0.253 0.000 1.162 63 A CA 1.174 52.935 52.037 -0.459 0.000 0.662 63 A CB -0.396 18.176 19.000 -0.714 0.000 0.812 63 A HN 0.289 nan 8.150 nan 0.000 0.450 64 A N 0.158 122.849 122.820 -0.216 0.000 1.917 64 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 64 A C 1.930 179.450 177.584 -0.107 0.000 1.182 64 A CA 1.867 53.822 52.037 -0.136 0.000 0.633 64 A CB -0.449 18.480 19.000 -0.118 0.000 0.819 64 A HN 0.481 nan 8.150 nan 0.000 0.448 65 E N -0.315 119.816 120.200 -0.115 0.000 2.077 65 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 65 E C 0.300 176.857 176.600 -0.072 0.000 0.989 65 E CA 0.456 56.804 56.400 -0.086 0.000 0.800 65 E CB -0.457 29.189 29.700 -0.090 0.000 0.746 65 E HN 0.587 nan 8.360 nan 0.000 0.452 66 I N 0.849 121.368 120.570 -0.084 0.000 2.692 66 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 66 I C 0.686 176.776 176.117 -0.044 0.000 1.159 66 I CA 0.680 61.947 61.300 -0.056 0.000 1.423 66 I CB 0.851 38.819 38.000 -0.053 0.000 1.380 66 I HN -0.239 nan 8.210 nan 0.000 0.580 67 T N 6.294 120.833 114.554 -0.025 0.000 3.031 67 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 67 T C -2.363 172.334 174.700 -0.004 0.000 0.985 67 T CA -1.209 60.881 62.100 -0.017 0.000 1.008 67 T CB 0.614 69.471 68.868 -0.018 0.000 1.005 67 T HN 0.614 nan 8.240 nan 0.000 0.444 68 P HA 0.419 nan 4.420 nan 0.000 0.275 68 P C -0.384 176.919 177.300 0.004 0.000 1.228 68 P CA -0.480 62.622 63.100 0.003 0.000 0.786 68 P CB 0.872 32.579 31.700 0.012 0.000 0.927 69 S N 3.192 118.888 115.700 -0.008 0.000 2.549 69 S HA 0.198 4.668 4.470 -0.000 0.000 0.286 69 S C -1.549 173.073 174.600 0.037 0.000 1.314 69 S CA -0.579 57.607 58.200 -0.023 0.000 1.062 69 S CB -0.234 62.934 63.200 -0.054 0.000 0.865 69 S HN 0.506 nan 8.310 nan 0.000 0.498 70 P HA 0.270 nan 4.420 nan 0.000 0.276 70 P C -0.732 176.763 177.300 0.325 0.000 1.261 70 P CA -0.688 62.550 63.100 0.229 0.000 0.800 70 P CB 0.620 32.559 31.700 0.399 0.000 1.066 71 R N 0.036 120.770 120.500 0.389 0.000 2.720 71 R HA 0.773 5.113 4.340 -0.000 0.000 0.272 71 R C -1.013 175.549 176.300 0.436 0.000 0.991 71 R CA -1.144 55.184 56.100 0.380 0.000 1.010 71 R CB 0.638 31.057 30.300 0.199 0.000 1.141 71 R HN 0.291 nan 8.270 nan 0.000 0.494 72 L N 2.383 123.768 121.223 0.271 0.000 2.372 72 L HA 0.454 4.794 4.340 -0.000 0.000 0.274 72 L C -1.582 175.351 176.870 0.106 0.000 0.988 72 L CA -0.675 54.141 54.840 -0.041 0.000 0.833 72 L CB 1.703 43.441 42.059 -0.536 0.000 1.236 72 L HN 0.647 nan 8.230 nan 0.000 0.410 73 L N 6.161 127.483 121.223 0.165 0.000 2.322 73 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 73 L C -0.599 176.516 176.870 0.408 0.000 1.014 73 L CA -0.596 54.429 54.840 0.309 0.000 0.815 73 L CB 1.854 44.069 42.059 0.258 0.000 1.247 73 L HN 0.520 nan 8.230 nan 0.000 0.421 74 I N 2.645 123.446 120.570 0.384 0.000 2.433 74 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 74 I C -1.258 174.864 176.117 0.009 0.000 1.001 74 I CA -0.689 60.736 61.300 0.209 0.000 1.119 74 I CB 1.926 40.008 38.000 0.137 0.000 1.289 74 I HN 0.453 nan 8.210 nan 0.000 0.438 75 Y N 6.017 126.145 120.300 -0.286 0.000 2.331 75 Y HA 0.419 4.969 4.550 -0.000 0.000 0.334 75 Y C -0.871 174.844 175.900 -0.309 0.000 0.960 75 Y CA -0.863 56.877 58.100 -0.600 0.000 1.130 75 Y CB 1.355 39.256 38.460 -0.931 0.000 1.164 75 Y HN 0.515 nan 8.280 nan 0.000 0.458 76 N N 4.696 123.080 118.700 -0.526 0.000 2.457 76 N HA 0.617 5.357 4.740 -0.000 0.000 0.250 76 N C -0.357 174.978 175.510 -0.292 0.000 0.982 76 N CA -0.539 52.349 53.050 -0.270 0.000 0.941 76 N CB 0.919 39.277 38.487 -0.214 0.000 1.120 76 N HN 0.774 nan 8.380 nan 0.000 0.505 77 R N 2.392 122.882 120.500 -0.017 0.000 2.573 77 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 77 R C -2.762 173.535 176.300 -0.006 0.000 1.009 77 R CA -1.770 54.367 56.100 0.062 0.000 1.059 77 R CB -0.586 29.809 30.300 0.160 0.000 1.112 77 R HN 0.343 nan 8.270 nan 0.000 0.517 78 P HA 0.147 nan 4.420 nan 0.000 0.268 78 P C -2.347 174.950 177.300 -0.004 0.000 1.205 78 P CA -0.805 62.288 63.100 -0.012 0.000 0.771 78 P CB 0.620 32.316 31.700 -0.006 0.000 0.858 79 P HA 0.281 nan 4.420 nan 0.000 0.274 79 P C 0.018 177.316 177.300 -0.003 0.000 1.246 79 P CA 0.393 63.490 63.100 -0.005 0.000 0.795 79 P CB 0.541 32.239 31.700 -0.003 0.000 1.006 80 G N 0.676 109.474 108.800 -0.004 0.000 2.619 80 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 80 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 80 G C 0.517 175.415 174.900 -0.003 0.000 1.256 80 G CA 0.053 45.152 45.100 -0.001 0.000 0.826 80 G HN 0.475 nan 8.290 nan 0.000 0.619 81 E N -0.424 119.775 120.200 -0.002 0.000 2.209 81 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 81 E C 2.612 179.211 176.600 -0.002 0.000 0.993 81 E CA 1.938 58.336 56.400 -0.004 0.000 0.819 81 E CB -0.062 29.639 29.700 0.000 0.000 0.745 81 E HN 1.285 nan 8.360 nan 0.000 0.477 82 V N -0.290 119.626 119.914 0.002 0.000 2.660 82 V HA -0.262 3.857 4.120 -0.000 0.000 0.257 82 V C 1.793 177.891 176.094 0.007 0.000 1.088 82 V CA 2.321 64.624 62.300 0.005 0.000 1.106 82 V CB -0.343 31.484 31.823 0.006 0.000 0.686 82 V HN 0.274 nan 8.190 nan 0.000 0.481 83 S N -0.848 114.855 115.700 0.006 0.000 2.496 83 S HA 0.076 4.545 4.470 -0.000 0.000 0.224 83 S C 1.044 175.650 174.600 0.009 0.000 0.996 83 S CA 0.274 58.481 58.200 0.011 0.000 0.927 83 S CB -0.136 63.072 63.200 0.013 0.000 0.774 83 S HN 0.585 nan 8.310 nan 0.000 0.524 84 K N 3.348 123.751 120.400 0.004 0.000 2.278 84 K HA 0.155 4.475 4.320 -0.000 0.000 0.237 84 K C -0.203 176.407 176.600 0.017 0.000 1.229 84 K CA -0.109 56.183 56.287 0.009 0.000 1.155 84 K CB -0.092 32.402 32.500 -0.010 0.000 1.590 84 K HN 0.345 nan 8.250 nan 0.000 0.290 85 S N -0.351 115.364 115.700 0.025 0.000 2.632 85 S HA 0.394 4.864 4.470 -0.000 0.000 0.289 85 S C 0.794 175.415 174.600 0.034 0.000 1.115 85 S CA -1.071 57.145 58.200 0.027 0.000 0.889 85 S CB 2.078 65.288 63.200 0.017 0.000 1.116 85 S HN 0.401 nan 8.310 nan 0.000 0.486 86 R N 0.131 120.651 120.500 0.033 0.000 2.081 86 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 86 R C 2.308 178.610 176.300 0.004 0.000 1.131 86 R CA 1.705 57.819 56.100 0.025 0.000 0.960 86 R CB -0.532 29.782 30.300 0.023 0.000 0.856 86 R HN 0.745 nan 8.270 nan 0.000 0.436 87 Q N 0.416 120.222 119.800 0.009 0.000 2.045 87 Q HA -0.157 4.182 4.340 -0.000 0.000 0.206 87 Q C 1.835 177.839 176.000 0.007 0.000 0.991 87 Q CA 2.554 58.363 55.803 0.010 0.000 0.851 87 Q CB -0.463 28.284 28.738 0.016 0.000 0.911 87 Q HN 0.236 nan 8.270 nan 0.000 0.418 88 T N 0.489 115.048 114.554 0.008 0.000 2.788 88 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 88 T C 1.607 176.275 174.700 -0.053 0.000 1.044 88 T CA 1.481 63.581 62.100 0.000 0.000 1.139 88 T CB -0.249 68.625 68.868 0.009 0.000 0.867 88 T HN 0.359 nan 8.240 nan 0.000 0.454 89 K N 1.163 121.531 120.400 -0.052 0.000 2.026 89 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 89 K C 2.547 179.086 176.600 -0.102 0.000 1.048 89 K CA 1.282 57.507 56.287 -0.102 0.000 0.929 89 K CB -0.353 32.078 32.500 -0.115 0.000 0.713 89 K HN 0.273 nan 8.250 nan 0.000 0.439 90 A N 1.524 124.306 122.820 -0.063 0.000 1.933 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 90 A C 1.689 179.270 177.584 -0.005 0.000 1.175 90 A CA 2.009 54.023 52.037 -0.037 0.000 0.628 90 A CB -0.558 18.429 19.000 -0.021 0.000 0.814 90 A HN 0.418 nan 8.150 nan 0.000 0.444 91 D N 0.033 120.435 120.400 0.003 0.000 2.117 91 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 91 D C 1.873 178.188 176.300 0.025 0.000 0.987 91 D CA 1.238 55.273 54.000 0.059 0.000 0.829 91 D CB -0.328 40.537 40.800 0.107 0.000 0.961 91 D HN 0.531 nan 8.370 nan 0.000 0.460 92 I N 1.179 121.622 120.570 -0.210 0.000 2.315 92 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 92 I C 2.260 178.364 176.117 -0.022 0.000 1.117 92 I CA 0.998 62.045 61.300 -0.421 0.000 1.404 92 I CB -0.169 37.463 38.000 -0.613 0.000 1.071 92 I HN -0.018 nan 8.210 nan 0.000 0.419 93 E N 0.885 121.086 120.200 0.001 0.000 2.031 93 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 93 E C 1.774 178.474 176.600 0.167 0.000 0.994 93 E CA 1.497 57.967 56.400 0.116 0.000 0.800 93 E CB -0.159 29.574 29.700 0.054 0.000 0.752 93 E HN 0.452 nan 8.360 nan 0.000 0.447 94 D N 0.283 120.758 120.400 0.124 0.000 2.104 94 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 94 D C 1.556 177.963 176.300 0.179 0.000 0.994 94 D CA 0.863 54.938 54.000 0.125 0.000 0.830 94 D CB -0.525 40.341 40.800 0.110 0.000 0.959 94 D HN 0.283 nan 8.370 nan 0.000 0.452 95 W N 1.255 122.587 121.300 0.054 0.000 2.338 95 W HA -0.172 4.488 4.660 -0.000 0.000 0.304 95 W C 2.384 178.943 176.519 0.067 0.000 1.212 95 W CA 1.504 58.902 57.345 0.088 0.000 1.264 95 W CB -0.372 29.191 29.460 0.172 0.000 1.142 95 W HN -0.114 nan 8.180 nan 0.000 0.512 96 M N -0.214 119.423 119.600 0.062 0.000 2.132 96 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 96 M C 2.140 178.403 176.300 -0.062 0.000 1.065 96 M CA 1.693 56.896 55.300 -0.163 0.000 1.122 96 M CB -0.711 31.807 32.600 -0.137 0.000 1.365 96 M HN 0.011 nan 8.290 nan 0.000 0.411 97 L N -0.563 120.715 121.223 0.092 0.000 2.141 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 97 L C 2.432 179.289 176.870 -0.022 0.000 1.094 97 L CA 1.194 56.071 54.840 0.063 0.000 0.763 97 L CB -0.616 41.469 42.059 0.045 0.000 0.908 97 L HN 0.370 nan 8.230 nan 0.000 0.437 98 S N -2.041 113.628 115.700 -0.052 0.000 2.593 98 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 98 S C 0.891 175.416 174.600 -0.125 0.000 0.966 98 S CA -0.370 57.792 58.200 -0.062 0.000 0.914 98 S CB -0.126 63.064 63.200 -0.017 0.000 0.776 98 S HN 0.230 nan 8.310 nan 0.000 0.523 99 Q N 2.279 121.952 119.800 -0.211 0.000 2.443 99 Q HA 0.311 4.651 4.340 -0.000 0.000 0.232 99 Q C -0.589 175.337 176.000 -0.124 0.000 1.026 99 Q CA 0.202 55.859 55.803 -0.243 0.000 0.924 99 Q CB 0.323 28.849 28.738 -0.353 0.000 1.256 99 Q HN 0.466 nan 8.270 nan 0.000 0.519 100 N N 1.824 120.468 118.700 -0.094 0.000 2.569 100 N HA 0.302 5.042 4.740 -0.000 0.000 0.254 100 N C -2.443 173.046 175.510 -0.035 0.000 1.004 100 N CA -1.152 51.868 53.050 -0.050 0.000 0.904 100 N CB 0.794 39.262 38.487 -0.031 0.000 1.165 100 N HN 0.289 nan 8.380 nan 0.000 0.513 101 P HA 0.432 nan 4.420 nan 0.000 0.276 101 P C -2.801 174.471 177.300 -0.047 0.000 1.252 101 P CA -1.205 61.878 63.100 -0.029 0.000 0.802 101 P CB 0.217 31.909 31.700 -0.014 0.000 1.035 102 P HA 0.017 nan 4.420 nan 0.000 0.268 102 P C -0.306 176.988 177.300 -0.010 0.000 1.208 102 P CA -0.078 63.002 63.100 -0.033 0.000 0.777 102 P CB 0.224 31.916 31.700 -0.012 0.000 0.875 103 C N 2.861 122.165 119.300 0.007 0.000 2.576 103 C HA 0.522 4.982 4.460 -0.000 0.000 0.401 103 C C 1.427 176.526 174.990 0.181 0.000 1.314 103 C CA 0.229 59.263 59.018 0.027 0.000 1.855 103 C CB -0.394 27.289 27.740 -0.096 0.000 2.537 103 C HN 0.684 nan 8.230 nan 0.000 0.578 104 G N 2.225 111.096 108.800 0.118 0.000 2.828 104 G HA2 0.356 4.315 3.960 -0.000 0.000 0.244 104 G HA3 0.356 4.315 3.960 -0.000 0.000 0.244 104 G C 0.602 175.600 174.900 0.163 0.000 1.365 104 G CA -0.628 44.550 45.100 0.131 0.000 1.041 104 G HN 0.711 nan 8.290 nan 0.000 0.560 105 R N -0.078 120.485 120.500 0.104 0.000 2.339 105 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 105 R C 1.303 177.655 176.300 0.087 0.000 1.018 105 R CA 1.095 57.260 56.100 0.109 0.000 1.036 105 R CB 0.163 30.505 30.300 0.070 0.000 0.899 105 R HN 0.626 nan 8.270 nan 0.000 0.473 106 D N -0.760 119.671 120.400 0.051 0.000 2.350 106 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 106 D C 0.053 176.337 176.300 -0.027 0.000 1.031 106 D CA 0.111 54.121 54.000 0.017 0.000 0.861 106 D CB -0.097 40.703 40.800 -0.000 0.000 0.926 106 D HN -0.237 nan 8.370 nan 0.000 0.520 107 T N 0.743 115.287 114.554 -0.018 0.000 2.905 107 T HA 0.158 4.508 4.350 -0.000 0.000 0.299 107 T C 0.082 174.749 174.700 -0.056 0.000 1.024 107 T CA -0.015 62.037 62.100 -0.079 0.000 1.151 107 T CB 1.440 70.255 68.868 -0.089 0.000 0.987 107 T HN -0.093 nan 8.240 nan 0.000 0.535 108 V N 5.323 125.157 119.914 -0.133 0.000 2.350 108 V HA 0.263 4.383 4.120 -0.000 0.000 0.285 108 V C 0.215 176.367 176.094 0.096 0.000 1.014 108 V CA -0.728 61.568 62.300 -0.006 0.000 0.831 108 V CB 1.480 33.270 31.823 -0.056 0.000 1.000 108 V HN 0.713 nan 8.190 nan 0.000 0.433 109 V N 6.696 126.706 119.914 0.160 0.000 2.607 109 V HA 0.451 4.571 4.120 -0.000 0.000 0.289 109 V C 0.037 176.280 176.094 0.248 0.000 1.053 109 V CA -0.307 62.098 62.300 0.175 0.000 0.996 109 V CB 1.676 33.577 31.823 0.130 0.000 0.995 109 V HN 0.651 nan 8.190 nan 0.000 0.476 110 I N 3.639 124.331 120.570 0.204 0.000 2.382 110 I HA 0.543 4.712 4.170 -0.000 0.000 0.285 110 I C 0.300 176.491 176.117 0.124 0.000 1.007 110 I CA -0.499 60.913 61.300 0.187 0.000 1.142 110 I CB 1.610 39.705 38.000 0.157 0.000 1.289 110 I HN 0.657 nan 8.210 nan 0.000 0.453 111 A N 7.363 130.263 122.820 0.132 0.000 2.316 111 A HA 0.550 4.870 4.320 -0.000 0.000 0.311 111 A C -0.695 176.850 177.584 -0.065 0.000 1.339 111 A CA -0.290 51.782 52.037 0.058 0.000 0.960 111 A CB 0.202 19.277 19.000 0.126 0.000 1.152 111 A HN 0.626 nan 8.150 nan 0.000 0.547 112 L N 3.919 125.060 121.223 -0.136 0.000 2.283 112 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 112 L C 0.335 177.008 176.870 -0.327 0.000 1.033 112 L CA 1.126 55.769 54.840 -0.328 0.000 0.848 112 L CB 0.573 42.415 42.059 -0.362 0.000 1.226 112 L HN 1.020 nan 8.230 nan 0.000 0.429 113 G N 2.174 110.742 108.800 -0.386 0.000 2.367 113 G HA2 0.394 4.354 3.960 -0.000 0.000 0.272 113 G HA3 0.394 4.354 3.960 -0.000 0.000 0.272 113 G C -0.538 174.197 174.900 -0.275 0.000 1.271 113 G CA -0.232 44.678 45.100 -0.316 0.000 0.893 113 G HN 0.791 nan 8.290 nan 0.000 0.485 114 G N -1.117 107.572 108.800 -0.185 0.000 2.574 114 G HA2 0.538 4.498 3.960 -0.000 0.000 0.248 114 G HA3 0.538 4.498 3.960 -0.000 0.000 0.248 114 G C 1.464 176.301 174.900 -0.105 0.000 1.422 114 G CA 0.653 45.666 45.100 -0.146 0.000 1.051 114 G HN 1.684 nan 8.290 nan 0.000 0.560 115 G N -1.126 107.623 108.800 -0.085 0.000 2.442 115 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.219 115 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.219 115 G C 1.652 176.514 174.900 -0.064 0.000 1.141 115 G CA 1.463 46.518 45.100 -0.074 0.000 0.763 115 G HN 0.384 nan 8.290 nan 0.000 0.554 116 V N 1.600 121.478 119.914 -0.061 0.000 2.223 116 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 116 V C 2.787 178.859 176.094 -0.037 0.000 1.045 116 V CA 1.412 63.684 62.300 -0.046 0.000 1.000 116 V CB -0.430 31.371 31.823 -0.037 0.000 0.635 116 V HN 0.256 nan 8.190 nan 0.000 0.445 117 I N 0.981 121.524 120.570 -0.045 0.000 2.163 117 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 117 I C 2.630 178.733 176.117 -0.023 0.000 1.085 117 I CA 2.165 63.442 61.300 -0.039 0.000 1.347 117 I CB -1.990 35.971 38.000 -0.065 0.000 1.044 117 I HN 0.427 nan 8.210 nan 0.000 0.408 118 G N 0.727 109.512 108.800 -0.026 0.000 2.480 118 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 118 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 118 G C 1.317 176.238 174.900 0.035 0.000 1.200 118 G CA 0.986 46.097 45.100 0.019 0.000 0.782 118 G HN 0.299 nan 8.290 nan 0.000 0.554 119 D N -0.037 120.364 120.400 0.002 0.000 2.104 119 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 119 D C 2.364 178.678 176.300 0.023 0.000 0.994 119 D CA 0.737 54.734 54.000 -0.005 0.000 0.830 119 D CB -0.397 40.377 40.800 -0.044 0.000 0.959 119 D HN 0.236 nan 8.370 nan 0.000 0.452 120 L N 0.554 121.789 121.223 0.019 0.000 1.976 120 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 120 L C 2.198 179.075 176.870 0.011 0.000 1.071 120 L CA 1.869 56.733 54.840 0.040 0.000 0.746 120 L CB -1.065 40.996 42.059 0.004 0.000 0.890 120 L HN -0.033 nan 8.230 nan 0.000 0.432 121 T N -0.353 114.187 114.554 -0.024 0.000 2.684 121 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 121 T C 1.695 176.293 174.700 -0.170 0.000 1.036 121 T CA 1.374 63.437 62.100 -0.062 0.000 1.148 121 T CB -1.062 67.806 68.868 0.000 0.000 0.863 121 T HN 0.612 nan 8.240 nan 0.000 0.436 122 G N 0.630 109.308 108.800 -0.204 0.000 2.442 122 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 122 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 122 G C 1.346 176.089 174.900 -0.263 0.000 1.141 122 G CA 0.378 45.119 45.100 -0.598 0.000 0.763 122 G HN 0.428 nan 8.290 nan 0.000 0.554 123 F N 1.347 121.155 119.950 -0.237 0.000 2.186 123 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 123 F C 2.628 178.299 175.800 -0.214 0.000 1.090 123 F CA 0.431 58.317 58.000 -0.189 0.000 1.307 123 F CB -0.504 38.421 39.000 -0.125 0.000 1.019 123 F HN 0.020 nan 8.300 nan 0.000 0.489 124 V N 0.367 120.158 119.914 -0.205 0.000 2.343 124 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 124 V C 2.746 178.705 176.094 -0.225 0.000 1.051 124 V CA 1.746 63.884 62.300 -0.270 0.000 1.036 124 V CB -1.472 30.236 31.823 -0.193 0.000 0.654 124 V HN 0.411 nan 8.190 nan 0.000 0.451 125 A N 0.586 123.267 122.820 -0.232 0.000 1.930 125 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 125 A C 2.544 179.922 177.584 -0.343 0.000 1.175 125 A CA 2.048 53.994 52.037 -0.151 0.000 0.627 125 A CB -0.716 18.231 19.000 -0.088 0.000 0.815 125 A HN 0.683 nan 8.150 nan 0.000 0.443 126 S N -0.168 115.130 115.700 -0.671 0.000 2.382 126 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 126 S C 1.740 175.823 174.600 -0.862 0.000 1.027 126 S CA 2.028 59.404 58.200 -1.373 0.000 0.991 126 S CB -1.071 61.685 63.200 -0.739 0.000 0.823 126 S HN 0.819 nan 8.310 nan 0.000 0.469 127 T N -3.508 110.745 114.554 -0.502 0.000 3.023 127 T HA 0.242 4.592 4.350 -0.000 0.000 0.253 127 T C 0.268 174.817 174.700 -0.253 0.000 1.038 127 T CA -0.569 61.306 62.100 -0.375 0.000 0.962 127 T CB -0.664 67.970 68.868 -0.390 0.000 1.018 127 T HN 0.348 nan 8.240 nan 0.000 0.521 128 Y N 3.334 123.458 120.300 -0.293 0.000 2.697 128 Y HA 0.318 4.868 4.550 -0.000 0.000 0.349 128 Y C 0.979 176.793 175.900 -0.144 0.000 1.120 128 Y CA -0.530 57.457 58.100 -0.189 0.000 1.468 128 Y CB -0.507 37.868 38.460 -0.141 0.000 1.182 128 Y HN 0.244 nan 8.280 nan 0.000 0.525 129 M N 5.573 124.887 119.600 -0.476 0.000 2.576 129 M HA -0.447 4.033 4.480 -0.000 0.000 0.200 129 M C 0.594 176.792 176.300 -0.169 0.000 0.487 129 M CA 1.292 56.401 55.300 -0.318 0.000 0.553 129 M CB -0.958 31.476 32.600 -0.278 0.000 2.042 129 M HN 0.895 nan 8.290 nan 0.000 0.758 130 R N -2.715 117.671 120.500 -0.191 0.000 3.936 130 R HA -0.097 4.243 4.340 -0.000 0.000 0.366 130 R C 0.374 176.543 176.300 -0.218 0.000 1.158 130 R CA 0.736 56.727 56.100 -0.183 0.000 0.969 130 R CB -2.385 27.847 30.300 -0.113 0.000 1.504 130 R HN 1.266 nan 8.270 nan 0.000 0.538 131 G N -0.704 107.974 108.800 -0.203 0.000 3.239 131 G HA2 0.237 4.197 3.960 -0.000 0.000 0.666 131 G HA3 0.237 4.197 3.960 -0.000 0.000 0.666 131 G C -0.530 174.494 174.900 0.207 0.000 1.313 131 G CA -0.491 44.500 45.100 -0.180 0.000 1.001 131 G HN 0.762 nan 8.290 nan 0.000 0.573 132 V N -0.185 119.923 119.914 0.325 0.000 3.141 132 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 132 V C 0.516 176.903 176.094 0.488 0.000 1.157 132 V CA -1.701 60.805 62.300 0.343 0.000 1.041 132 V CB 1.751 33.710 31.823 0.226 0.000 1.071 132 V HN 0.970 nan 8.190 nan 0.000 0.441 133 R N 0.999 121.691 120.500 0.320 0.000 2.679 133 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 133 R C -0.998 175.527 176.300 0.375 0.000 1.076 133 R CA -0.013 56.261 56.100 0.290 0.000 1.160 133 R CB 0.672 31.057 30.300 0.142 0.000 1.054 133 R HN 0.964 nan 8.270 nan 0.000 0.507 134 Y N -1.873 118.498 120.300 0.118 0.000 2.624 134 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 134 Y C -1.433 174.514 175.900 0.078 0.000 1.155 134 Y CA -1.476 56.694 58.100 0.118 0.000 1.046 134 Y CB 0.739 39.290 38.460 0.152 0.000 1.316 134 Y HN 0.348 nan 8.280 nan 0.000 0.457 135 V N 0.227 120.124 119.914 -0.029 0.000 2.960 135 V HA 0.688 4.807 4.120 -0.000 0.000 0.315 135 V C -1.045 175.008 176.094 -0.068 0.000 1.087 135 V CA -0.935 61.274 62.300 -0.152 0.000 0.982 135 V CB 2.053 33.938 31.823 0.104 0.000 1.039 135 V HN 0.877 nan 8.190 nan 0.000 0.437 136 Q N 1.494 121.210 119.800 -0.140 0.000 2.293 136 Q HA 0.632 4.972 4.340 -0.000 0.000 0.261 136 Q C -1.195 174.809 176.000 0.008 0.000 0.960 136 Q CA -0.471 55.301 55.803 -0.052 0.000 0.882 136 Q CB 2.304 30.981 28.738 -0.102 0.000 1.275 136 Q HN 0.777 nan 8.270 nan 0.000 0.445 137 V N 4.872 124.763 119.914 -0.039 0.000 2.313 137 V HA 0.214 4.334 4.120 -0.000 0.000 0.262 137 V C -2.218 173.650 176.094 -0.376 0.000 1.011 137 V CA -1.468 60.762 62.300 -0.116 0.000 0.858 137 V CB 1.150 32.858 31.823 -0.191 0.000 1.104 137 V HN 0.561 nan 8.190 nan 0.000 0.456 138 P HA 0.117 nan 4.420 nan 0.000 0.271 138 P C 0.781 177.733 177.300 -0.581 0.000 1.233 138 P CA 0.291 63.185 63.100 -0.343 0.000 0.764 138 P CB 1.234 32.822 31.700 -0.187 0.000 0.825 139 T N -0.953 113.173 114.554 -0.715 0.000 3.069 139 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 139 T C 0.770 175.257 174.700 -0.355 0.000 1.053 139 T CA 0.112 61.666 62.100 -0.910 0.000 0.964 139 T CB -0.429 67.775 68.868 -1.107 0.000 1.005 139 T HN 0.509 nan 8.240 nan 0.000 0.532 140 T N -0.635 113.772 114.554 -0.245 0.000 2.932 140 T HA 0.620 4.970 4.350 -0.000 0.000 0.289 140 T C 0.874 175.493 174.700 -0.134 0.000 1.039 140 T CA -0.945 61.076 62.100 -0.132 0.000 1.024 140 T CB 1.814 70.616 68.868 -0.109 0.000 1.090 140 T HN -0.050 nan 8.240 nan 0.000 0.496 141 L N 1.842 122.972 121.223 -0.154 0.000 2.017 141 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 141 L C 2.326 179.078 176.870 -0.198 0.000 1.073 141 L CA 1.658 56.349 54.840 -0.249 0.000 0.745 141 L CB -1.090 40.656 42.059 -0.522 0.000 0.894 141 L HN 0.856 nan 8.230 nan 0.000 0.432 142 L N -0.762 120.366 121.223 -0.158 0.000 2.042 142 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 142 L C 2.442 179.264 176.870 -0.080 0.000 1.076 142 L CA 1.681 56.463 54.840 -0.098 0.000 0.749 142 L CB -0.459 41.572 42.059 -0.046 0.000 0.893 142 L HN 0.370 nan 8.230 nan 0.000 0.432 143 A N -0.357 122.405 122.820 -0.098 0.000 1.898 143 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 143 A C 2.222 179.749 177.584 -0.095 0.000 1.181 143 A CA 1.931 53.910 52.037 -0.097 0.000 0.620 143 A CB -0.521 18.399 19.000 -0.133 0.000 0.819 143 A HN 0.525 nan 8.150 nan 0.000 0.442 144 M N -0.230 119.305 119.600 -0.108 0.000 2.159 144 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 144 M C 1.936 178.191 176.300 -0.075 0.000 1.063 144 M CA 1.808 57.055 55.300 -0.089 0.000 1.110 144 M CB -0.212 32.336 32.600 -0.088 0.000 1.374 144 M HN 0.457 nan 8.290 nan 0.000 0.411 145 V N -3.624 116.240 119.914 -0.084 0.000 3.650 145 V HA 0.083 4.203 4.120 -0.000 0.000 0.271 145 V C 0.614 176.687 176.094 -0.036 0.000 1.281 145 V CA 1.432 63.693 62.300 -0.065 0.000 1.120 145 V CB 0.002 31.771 31.823 -0.089 0.000 0.856 145 V HN 0.402 nan 8.190 nan 0.000 0.443 146 D N 0.421 120.801 120.400 -0.034 0.000 2.573 146 D HA 0.004 4.644 4.640 -0.000 0.000 0.118 146 D C 2.029 178.319 176.300 -0.016 0.000 1.480 146 D CA 1.241 55.234 54.000 -0.011 0.000 1.470 146 D CB 0.013 40.824 40.800 0.019 0.000 2.083 146 D HN 0.283 nan 8.370 nan 0.000 0.220 147 S N 0.343 116.033 115.700 -0.017 0.000 2.372 147 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 147 S C 2.065 176.652 174.600 -0.021 0.000 1.044 147 S CA 2.539 60.726 58.200 -0.022 0.000 1.050 147 S CB -1.266 61.911 63.200 -0.038 0.000 0.901 147 S HN 0.422 nan 8.310 nan 0.000 0.447 148 S N 0.972 116.650 115.700 -0.037 0.000 2.555 148 S HA 0.246 4.716 4.470 -0.000 0.000 0.230 148 S C 0.539 175.113 174.600 -0.044 0.000 0.978 148 S CA -0.163 58.015 58.200 -0.037 0.000 0.934 148 S CB -0.838 62.322 63.200 -0.067 0.000 0.766 148 S HN 0.610 nan 8.310 nan 0.000 0.533 149 I N 0.660 121.206 120.570 -0.039 0.000 2.441 149 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 149 I C 1.215 177.312 176.117 -0.034 0.000 0.994 149 I CA -0.154 61.118 61.300 -0.047 0.000 1.144 149 I CB 1.660 39.632 38.000 -0.046 0.000 1.314 149 I HN 0.281 nan 8.210 nan 0.000 0.445 150 G N 3.447 112.222 108.800 -0.041 0.000 2.218 150 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 150 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 150 G C 0.990 175.887 174.900 -0.005 0.000 0.994 150 G CA -0.108 44.972 45.100 -0.033 0.000 0.637 150 G HN 1.510 nan 8.290 nan 0.000 0.505 151 G N -0.335 108.484 108.800 0.031 0.000 2.205 151 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 151 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 151 G C 0.340 175.312 174.900 0.119 0.000 0.980 151 G CA 1.209 46.371 45.100 0.103 0.000 0.632 151 G HN 0.979 nan 8.290 nan 0.000 0.533 152 K N 1.896 122.329 120.400 0.055 0.000 2.379 152 K HA 0.457 4.777 4.320 -0.000 0.000 0.284 152 K C 0.642 177.248 176.600 0.010 0.000 1.044 152 K CA 0.925 57.224 56.287 0.019 0.000 0.974 152 K CB 0.608 33.100 32.500 -0.013 0.000 0.962 152 K HN 0.479 nan 8.250 nan 0.000 0.474 153 T N -0.847 113.682 114.554 -0.041 0.000 2.901 153 T HA 0.860 5.209 4.350 -0.000 0.000 0.293 153 T C -0.892 173.625 174.700 -0.305 0.000 1.084 153 T CA -0.863 61.184 62.100 -0.089 0.000 1.008 153 T CB 2.129 70.999 68.868 0.003 0.000 1.170 153 T HN 0.648 nan 8.240 nan 0.000 0.509 154 A N 0.877 123.499 122.820 -0.329 0.000 2.489 154 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 154 A C -1.448 176.004 177.584 -0.221 0.000 1.004 154 A CA -0.760 50.975 52.037 -0.504 0.000 0.626 154 A CB 0.238 19.026 19.000 -0.354 0.000 1.345 154 A HN 1.755 nan 8.150 nan 0.000 0.447 155 I N -1.921 118.548 120.570 -0.168 0.000 3.145 155 I HA 0.798 4.968 4.170 -0.000 0.000 0.313 155 I C -1.288 174.800 176.117 -0.050 0.000 1.122 155 I CA -0.981 60.312 61.300 -0.013 0.000 0.987 155 I CB 2.151 40.225 38.000 0.123 0.000 1.236 155 I HN 0.475 nan 8.210 nan 0.000 0.453 156 D N 1.483 121.868 120.400 -0.025 0.000 2.326 156 D HA 0.567 5.207 4.640 -0.000 0.000 0.251 156 D C -0.377 175.917 176.300 -0.010 0.000 1.023 156 D CA 0.021 54.001 54.000 -0.033 0.000 0.966 156 D CB 2.195 42.977 40.800 -0.030 0.000 1.156 156 D HN 0.825 nan 8.370 nan 0.000 0.494 157 T N -3.595 110.951 114.554 -0.013 0.000 2.916 157 T HA 0.433 4.783 4.350 -0.000 0.000 0.292 157 T C -2.221 172.482 174.700 0.004 0.000 1.064 157 T CA -1.817 60.283 62.100 0.000 0.000 1.011 157 T CB 1.826 70.694 68.868 -0.000 0.000 1.152 157 T HN -0.117 nan 8.240 nan 0.000 0.510 158 P HA -0.008 nan 4.420 nan 0.000 0.218 158 P C 1.390 178.705 177.300 0.026 0.000 1.146 158 P CA 0.645 63.755 63.100 0.016 0.000 0.813 158 P CB 0.102 31.812 31.700 0.017 0.000 0.778 159 L N -2.846 118.393 121.223 0.027 0.000 2.418 159 L HA 0.234 4.574 4.340 -0.000 0.000 0.218 159 L C 0.919 177.809 176.870 0.034 0.000 1.125 159 L CA 0.398 55.266 54.840 0.047 0.000 0.835 159 L CB -0.216 41.868 42.059 0.042 0.000 0.953 159 L HN 0.082 nan 8.230 nan 0.000 0.454 160 G N -0.677 108.125 108.800 0.003 0.000 2.320 160 G HA2 0.101 4.061 3.960 -0.000 0.000 0.296 160 G HA3 0.101 4.061 3.960 -0.000 0.000 0.296 160 G C -1.869 173.001 174.900 -0.050 0.000 1.306 160 G CA -0.735 44.352 45.100 -0.021 0.000 0.836 160 G HN -0.132 nan 8.290 nan 0.000 0.517 161 K N 0.244 120.591 120.400 -0.088 0.000 2.159 161 K HA 0.431 4.750 4.320 -0.000 0.000 0.266 161 K C 0.052 176.540 176.600 -0.186 0.000 0.975 161 K CA -0.283 55.930 56.287 -0.124 0.000 0.865 161 K CB 0.364 32.789 32.500 -0.126 0.000 1.087 161 K HN 0.471 nan 8.250 nan 0.000 0.446 162 N N 2.844 121.447 118.700 -0.162 0.000 2.725 162 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 162 N C 0.156 175.562 175.510 -0.172 0.000 1.031 162 N CA 0.745 53.686 53.050 -0.183 0.000 0.720 162 N CB -1.330 37.034 38.487 -0.204 0.000 0.930 162 N HN 0.621 nan 8.380 nan 0.000 0.543 163 L N -1.396 119.744 121.223 -0.139 0.000 2.354 163 L HA 0.184 4.524 4.340 -0.000 0.000 0.212 163 L C 0.584 177.385 176.870 -0.116 0.000 1.091 163 L CA 0.660 55.431 54.840 -0.114 0.000 0.828 163 L CB 0.121 42.132 42.059 -0.080 0.000 0.973 163 L HN 0.164 nan 8.230 nan 0.000 0.461 164 I N 0.056 120.541 120.570 -0.142 0.000 2.436 164 I HA 0.645 4.815 4.170 -0.000 0.000 0.289 164 I C 0.329 176.168 176.117 -0.464 0.000 1.010 164 I CA -0.165 61.042 61.300 -0.155 0.000 1.098 164 I CB 0.940 38.939 38.000 -0.002 0.000 1.266 164 I HN 0.029 nan 8.210 nan 0.000 0.434 165 G N 3.828 112.273 108.800 -0.592 0.000 2.435 165 G HA2 0.819 4.779 3.960 -0.000 0.000 0.296 165 G HA3 0.819 4.779 3.960 -0.000 0.000 0.296 165 G C -2.060 172.495 174.900 -0.574 0.000 1.240 165 G CA 0.110 44.506 45.100 -1.172 0.000 0.872 165 G HN 0.898 nan 8.290 nan 0.000 0.480 166 A N -1.329 121.266 122.820 -0.374 0.000 2.597 166 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 166 A C -2.013 175.599 177.584 0.046 0.000 1.057 166 A CA -0.514 51.498 52.037 -0.041 0.000 0.674 166 A CB 1.151 20.225 19.000 0.124 0.000 1.278 166 A HN 1.018 nan 8.150 nan 0.000 0.416 167 I N 1.654 122.298 120.570 0.124 0.000 2.306 167 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 167 I C -0.615 175.711 176.117 0.349 0.000 1.036 167 I CA 0.118 61.516 61.300 0.164 0.000 1.221 167 I CB 0.550 38.610 38.000 0.100 0.000 1.385 167 I HN 0.583 nan 8.210 nan 0.000 0.472 168 W N 7.139 128.490 121.300 0.085 0.000 2.587 168 W HA 0.352 5.011 4.660 -0.000 0.000 0.324 168 W C -0.831 175.838 176.519 0.251 0.000 1.008 168 W CA -0.906 56.527 57.345 0.146 0.000 1.265 168 W CB 1.633 31.166 29.460 0.120 0.000 1.328 168 W HN 0.344 nan 8.180 nan 0.000 0.432 169 Q N 6.066 125.788 119.800 -0.130 0.000 2.313 169 Q HA 0.187 4.527 4.340 -0.000 0.000 0.266 169 Q C -1.914 173.910 176.000 -0.293 0.000 0.989 169 Q CA -1.601 54.105 55.803 -0.161 0.000 0.890 169 Q CB 0.768 29.378 28.738 -0.213 0.000 1.200 169 Q HN 0.253 nan 8.270 nan 0.000 0.396 170 P HA 0.099 nan 4.420 nan 0.000 0.275 170 P C 0.062 177.079 177.300 -0.472 0.000 1.228 170 P CA -0.157 62.420 63.100 -0.872 0.000 0.786 170 P CB 0.905 32.049 31.700 -0.926 0.000 0.927 171 T N 0.581 114.903 114.554 -0.386 0.000 2.904 171 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 171 T C 0.750 175.317 174.700 -0.222 0.000 1.059 171 T CA 1.337 63.302 62.100 -0.225 0.000 1.137 171 T CB -0.056 68.744 68.868 -0.113 0.000 0.879 171 T HN 0.362 nan 8.240 nan 0.000 0.467 172 K N 0.370 120.587 120.400 -0.306 0.000 2.502 172 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 172 K C -1.392 174.883 176.600 -0.543 0.000 0.938 172 K CA -0.537 55.492 56.287 -0.430 0.000 0.819 172 K CB 2.612 34.785 32.500 -0.545 0.000 1.333 172 K HN 0.048 nan 8.250 nan 0.000 0.434 173 I N 2.868 123.109 120.570 -0.550 0.000 2.448 173 I HA 0.244 4.413 4.170 -0.000 0.000 0.281 173 I C -1.149 174.754 176.117 -0.357 0.000 1.027 173 I CA -0.841 60.227 61.300 -0.387 0.000 1.111 173 I CB 0.908 38.774 38.000 -0.223 0.000 1.236 173 I HN 0.385 nan 8.210 nan 0.000 0.452 174 Y N 6.611 126.911 120.300 0.001 0.000 2.518 174 Y HA 0.438 4.988 4.550 -0.000 0.000 0.344 174 Y C 0.362 176.273 175.900 0.018 0.000 0.982 174 Y CA -0.735 57.384 58.100 0.032 0.000 1.234 174 Y CB 0.569 39.105 38.460 0.128 0.000 1.114 174 Y HN 0.373 nan 8.280 nan 0.000 0.515 175 I N 3.896 124.540 120.570 0.124 0.000 2.287 175 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 175 I C -0.230 175.942 176.117 0.090 0.000 1.069 175 I CA -0.261 61.083 61.300 0.073 0.000 1.237 175 I CB 0.581 38.590 38.000 0.015 0.000 1.418 175 I HN 0.496 nan 8.210 nan 0.000 0.481 176 D N 7.303 127.792 120.400 0.149 0.000 2.467 176 D HA 0.210 4.849 4.640 -0.000 0.000 0.220 176 D C 1.095 177.378 176.300 -0.027 0.000 1.103 176 D CA -0.357 53.668 54.000 0.041 0.000 0.886 176 D CB 1.149 41.937 40.800 -0.019 0.000 1.025 176 D HN 0.427 nan 8.370 nan 0.000 0.514 177 L N 2.476 123.661 121.223 -0.064 0.000 2.263 177 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 177 L C 2.127 178.897 176.870 -0.166 0.000 1.111 177 L CA 0.894 55.718 54.840 -0.026 0.000 0.773 177 L CB -0.238 41.893 42.059 0.121 0.000 0.906 177 L HN 0.496 nan 8.230 nan 0.000 0.439 178 E N 0.405 120.177 120.200 -0.712 0.000 2.204 178 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 178 E C 2.035 178.461 176.600 -0.290 0.000 0.990 178 E CA 0.998 56.853 56.400 -0.908 0.000 0.821 178 E CB -0.007 28.879 29.700 -1.357 0.000 0.750 178 E HN 0.405 nan 8.360 nan 0.000 0.477 179 F N 0.626 120.473 119.950 -0.171 0.000 2.269 179 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 179 F C 1.932 177.755 175.800 0.038 0.000 1.082 179 F CA 0.824 58.754 58.000 -0.116 0.000 1.360 179 F CB -0.168 38.658 39.000 -0.290 0.000 1.041 179 F HN 0.072 nan 8.300 nan 0.000 0.512 180 L N -0.439 120.946 121.223 0.271 0.000 2.362 180 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 180 L C 2.228 179.367 176.870 0.449 0.000 1.134 180 L CA 0.702 55.770 54.840 0.379 0.000 0.807 180 L CB -0.613 41.698 42.059 0.420 0.000 0.927 180 L HN 0.100 nan 8.230 nan 0.000 0.447 181 E N 0.163 120.570 120.200 0.345 0.000 2.118 181 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 181 E C 1.989 178.696 176.600 0.177 0.000 0.992 181 E CA 2.007 58.556 56.400 0.247 0.000 0.804 181 E CB -0.204 29.623 29.700 0.212 0.000 0.741 181 E HN 0.561 nan 8.360 nan 0.000 0.458 182 T N -1.542 113.142 114.554 0.216 0.000 3.092 182 T HA 0.193 4.543 4.350 -0.000 0.000 0.258 182 T C 0.606 175.416 174.700 0.184 0.000 1.031 182 T CA -0.453 61.754 62.100 0.178 0.000 0.925 182 T CB -0.097 68.887 68.868 0.194 0.000 1.036 182 T HN -0.118 nan 8.240 nan 0.000 0.544 183 L N 3.597 124.955 121.223 0.225 0.000 2.418 183 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 183 L C -2.432 174.556 176.870 0.195 0.000 1.135 183 L CA -2.006 52.963 54.840 0.214 0.000 0.870 183 L CB 0.163 42.382 42.059 0.267 0.000 1.154 183 L HN -0.049 nan 8.230 nan 0.000 0.462 184 P HA -0.040 nan 4.420 nan 0.000 0.265 184 P C 1.024 178.415 177.300 0.152 0.000 1.187 184 P CA -0.208 62.962 63.100 0.117 0.000 0.766 184 P CB 0.541 32.294 31.700 0.089 0.000 0.820 185 V N 3.555 123.537 119.914 0.115 0.000 2.278 185 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 185 V C 2.472 178.666 176.094 0.167 0.000 1.062 185 V CA 2.197 64.571 62.300 0.124 0.000 1.038 185 V CB -0.945 30.915 31.823 0.061 0.000 0.646 185 V HN 0.654 nan 8.190 nan 0.000 0.447 186 R N -0.237 120.334 120.500 0.118 0.000 2.080 186 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 186 R C 2.422 178.793 176.300 0.119 0.000 1.137 186 R CA 1.872 58.034 56.100 0.104 0.000 0.943 186 R CB -0.250 30.091 30.300 0.069 0.000 0.846 186 R HN 0.531 nan 8.270 nan 0.000 0.431 187 E N 0.067 120.338 120.200 0.117 0.000 2.085 187 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 187 E C 1.736 178.402 176.600 0.111 0.000 0.994 187 E CA 1.161 57.617 56.400 0.094 0.000 0.801 187 E CB -0.481 29.270 29.700 0.085 0.000 0.743 187 E HN 0.333 nan 8.360 nan 0.000 0.453 188 F N 1.525 121.510 119.950 0.059 0.000 2.095 188 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 188 F C 2.130 177.958 175.800 0.046 0.000 1.104 188 F CA 1.036 59.077 58.000 0.068 0.000 1.232 188 F CB -0.082 38.992 39.000 0.124 0.000 0.987 188 F HN -0.069 nan 8.300 nan 0.000 0.475 189 I N 0.478 121.247 120.570 0.332 0.000 2.286 189 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 189 I C 2.171 178.328 176.117 0.066 0.000 1.115 189 I CA 1.478 62.912 61.300 0.223 0.000 1.392 189 I CB -1.850 36.261 38.000 0.184 0.000 1.065 189 I HN 0.260 nan 8.210 nan 0.000 0.418 190 N N 1.525 120.250 118.700 0.040 0.000 2.043 190 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 190 N C 2.007 177.484 175.510 -0.055 0.000 1.037 190 N CA 2.077 55.124 53.050 -0.005 0.000 0.851 190 N CB -0.551 37.943 38.487 0.012 0.000 1.027 190 N HN 0.319 nan 8.380 nan 0.000 0.422 191 G N -0.133 108.601 108.800 -0.109 0.000 2.448 191 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.219 191 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.219 191 G C 1.373 176.152 174.900 -0.201 0.000 1.127 191 G CA 0.620 45.619 45.100 -0.167 0.000 0.766 191 G HN 0.231 nan 8.290 nan 0.000 0.552 192 M N 1.186 120.648 119.600 -0.230 0.000 2.279 192 M HA 0.046 4.526 4.480 -0.000 0.000 0.264 192 M C 2.901 179.078 176.300 -0.205 0.000 1.062 192 M CA 0.904 56.038 55.300 -0.277 0.000 1.099 192 M CB -1.051 31.363 32.600 -0.310 0.000 1.394 192 M HN 0.334 nan 8.290 nan 0.000 0.426 193 A N 0.089 122.834 122.820 -0.125 0.000 1.940 193 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 193 A C 2.083 179.635 177.584 -0.053 0.000 1.176 193 A CA 1.424 53.406 52.037 -0.092 0.000 0.631 193 A CB -0.369 18.565 19.000 -0.109 0.000 0.814 193 A HN 0.417 nan 8.150 nan 0.000 0.446 194 E N -0.196 119.979 120.200 -0.040 0.000 2.112 194 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 194 E C 2.217 178.825 176.600 0.014 0.000 0.979 194 E CA 1.110 57.526 56.400 0.027 0.000 0.814 194 E CB -0.569 29.154 29.700 0.039 0.000 0.762 194 E HN 0.416 nan 8.360 nan 0.000 0.460 195 V N 1.796 121.670 119.914 -0.067 0.000 2.295 195 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 195 V C 2.435 178.498 176.094 -0.052 0.000 1.049 195 V CA 1.463 63.712 62.300 -0.085 0.000 1.024 195 V CB -0.507 31.206 31.823 -0.184 0.000 0.648 195 V HN 0.178 nan 8.190 nan 0.000 0.447 196 I N -0.064 120.459 120.570 -0.080 0.000 2.226 196 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 196 I C 2.600 178.837 176.117 0.200 0.000 1.100 196 I CA 1.773 63.062 61.300 -0.019 0.000 1.374 196 I CB -0.477 37.495 38.000 -0.047 0.000 1.057 196 I HN 0.298 nan 8.210 nan 0.000 0.413 197 K N 0.975 121.513 120.400 0.229 0.000 2.009 197 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 197 K C 2.056 178.851 176.600 0.326 0.000 1.049 197 K CA 2.220 58.756 56.287 0.415 0.000 0.929 197 K CB -0.217 32.487 32.500 0.341 0.000 0.714 197 K HN 0.219 nan 8.250 nan 0.000 0.440 198 T N 0.862 115.541 114.554 0.209 0.000 2.759 198 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 198 T C 1.887 176.651 174.700 0.107 0.000 1.042 198 T CA 1.451 63.662 62.100 0.185 0.000 1.140 198 T CB -0.289 68.669 68.868 0.150 0.000 0.864 198 T HN 0.457 nan 8.240 nan 0.000 0.455 199 A N 1.351 124.233 122.820 0.102 0.000 1.897 199 A HA 0.320 4.640 4.320 -0.000 0.000 0.215 199 A C 2.634 180.286 177.584 0.113 0.000 1.181 199 A CA 1.472 53.559 52.037 0.084 0.000 0.620 199 A CB -1.025 18.052 19.000 0.127 0.000 0.821 199 A HN 0.492 nan 8.150 nan 0.000 0.443 200 A N 0.325 123.274 122.820 0.215 0.000 2.076 200 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 200 A C 1.886 179.314 177.584 -0.261 0.000 1.160 200 A CA 1.454 53.495 52.037 0.008 0.000 0.653 200 A CB -0.770 18.265 19.000 0.059 0.000 0.801 200 A HN 1.031 nan 8.150 nan 0.000 0.455 201 I N -3.689 116.779 120.570 -0.170 0.000 4.018 201 I HA 0.176 4.346 4.170 -0.000 0.000 0.337 201 I C 1.422 177.442 176.117 -0.161 0.000 1.327 201 I CA 0.890 62.075 61.300 -0.192 0.000 1.100 201 I CB 0.395 38.356 38.000 -0.064 0.000 1.025 201 I HN 0.206 nan 8.210 nan 0.000 0.396 202 S N 0.684 116.227 115.700 -0.263 0.000 3.039 202 S HA 0.274 4.743 4.470 -0.000 0.000 0.251 202 S C 0.787 175.227 174.600 -0.267 0.000 1.064 202 S CA 0.432 58.366 58.200 -0.442 0.000 0.822 202 S CB -0.037 62.499 63.200 -1.107 0.000 0.802 202 S HN 0.518 nan 8.310 nan 0.000 0.519 203 S N 0.030 115.620 115.700 -0.184 0.000 2.546 203 S HA 0.503 4.973 4.470 -0.000 0.000 0.272 203 S C 0.084 174.663 174.600 -0.036 0.000 1.140 203 S CA -0.523 57.611 58.200 -0.109 0.000 0.920 203 S CB 1.915 65.054 63.200 -0.101 0.000 1.083 203 S HN 0.146 nan 8.310 nan 0.000 0.476 204 E N 1.675 121.848 120.200 -0.044 0.000 2.208 204 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 204 E C 1.404 178.041 176.600 0.062 0.000 0.988 204 E CA 0.929 57.320 56.400 -0.015 0.000 0.828 204 E CB 0.033 29.697 29.700 -0.060 0.000 0.763 204 E HN 0.885 nan 8.360 nan 0.000 0.478 205 E N 0.618 120.836 120.200 0.030 0.000 2.072 205 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 205 E C 1.832 178.468 176.600 0.061 0.000 0.985 205 E CA 1.172 57.595 56.400 0.038 0.000 0.801 205 E CB 0.058 29.763 29.700 0.008 0.000 0.750 205 E HN 0.055 nan 8.360 nan 0.000 0.452 206 E N 0.128 120.359 120.200 0.050 0.000 2.106 206 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 206 E C 1.788 178.441 176.600 0.089 0.000 0.984 206 E CA 0.925 57.352 56.400 0.045 0.000 0.806 206 E CB -0.576 29.131 29.700 0.012 0.000 0.750 206 E HN 0.296 nan 8.360 nan 0.000 0.458 207 F N 0.460 120.402 119.950 -0.012 0.000 2.186 207 F HA -0.132 4.394 4.527 -0.000 0.000 0.299 207 F C 2.120 177.943 175.800 0.038 0.000 1.090 207 F CA 1.772 59.780 58.000 0.014 0.000 1.307 207 F CB -0.507 38.493 39.000 0.001 0.000 1.019 207 F HN -0.010 nan 8.300 nan 0.000 0.489 208 T N 0.233 114.956 114.554 0.282 0.000 2.821 208 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 208 T C 2.216 176.966 174.700 0.084 0.000 1.046 208 T CA 1.162 63.375 62.100 0.188 0.000 1.139 208 T CB -0.641 68.306 68.868 0.132 0.000 0.871 208 T HN 0.346 nan 8.240 nan 0.000 0.454 209 A N 1.142 123.998 122.820 0.060 0.000 1.933 209 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 209 A C 2.243 179.846 177.584 0.032 0.000 1.175 209 A CA 1.182 53.241 52.037 0.037 0.000 0.628 209 A CB -0.744 18.274 19.000 0.029 0.000 0.814 209 A HN 0.486 nan 8.150 nan 0.000 0.444 210 L N -1.010 120.206 121.223 -0.012 0.000 2.109 210 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 210 L C 2.582 179.512 176.870 0.099 0.000 1.086 210 L CA 1.366 56.219 54.840 0.022 0.000 0.760 210 L CB -0.518 41.442 42.059 -0.166 0.000 0.910 210 L HN 0.461 nan 8.230 nan 0.000 0.437 211 E N 0.222 120.409 120.200 -0.021 0.000 2.031 211 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 211 E C 2.061 178.660 176.600 -0.003 0.000 0.994 211 E CA 1.364 57.761 56.400 -0.005 0.000 0.800 211 E CB -0.026 29.703 29.700 0.048 0.000 0.752 211 E HN 0.513 nan 8.360 nan 0.000 0.447 212 E N 0.469 120.682 120.200 0.022 0.000 2.150 212 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 212 E C 1.558 178.167 176.600 0.015 0.000 0.985 212 E CA 0.813 57.223 56.400 0.017 0.000 0.814 212 E CB -0.139 29.578 29.700 0.028 0.000 0.752 212 E HN 0.303 nan 8.360 nan 0.000 0.466 213 N N 0.492 119.218 118.700 0.044 0.000 2.446 213 N HA 0.019 4.758 4.740 -0.000 0.000 0.179 213 N C 1.768 177.309 175.510 0.052 0.000 1.054 213 N CA 0.267 53.358 53.050 0.068 0.000 0.905 213 N CB 0.065 38.619 38.487 0.113 0.000 0.973 213 N HN 0.060 nan 8.380 nan 0.000 0.448 214 A N 2.424 125.213 122.820 -0.051 0.000 1.883 214 A HA -0.323 3.997 4.320 -0.000 0.000 0.222 214 A C 2.000 179.446 177.584 -0.230 0.000 1.339 214 A CA 1.763 53.539 52.037 -0.436 0.000 0.692 214 A CB -0.799 17.777 19.000 -0.707 0.000 0.845 214 A HN 0.289 nan 8.150 nan 0.000 0.467 215 E N -1.357 118.750 120.200 -0.155 0.000 2.065 215 E HA -0.207 4.143 4.350 -0.000 0.000 0.201 215 E C 2.245 178.827 176.600 -0.030 0.000 1.016 215 E CA 2.038 58.386 56.400 -0.086 0.000 0.818 215 E CB -0.633 29.031 29.700 -0.060 0.000 0.749 215 E HN 0.736 nan 8.360 nan 0.000 0.453 216 T N 2.084 116.638 114.554 0.001 0.000 2.684 216 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 216 T C 2.039 176.779 174.700 0.068 0.000 1.036 216 T CA 1.066 63.186 62.100 0.033 0.000 1.148 216 T CB -0.155 68.741 68.868 0.046 0.000 0.863 216 T HN 0.082 nan 8.240 nan 0.000 0.436 217 I N 0.740 121.373 120.570 0.105 0.000 2.127 217 I HA -0.106 4.064 4.170 -0.000 0.000 0.241 217 I C 2.399 178.575 176.117 0.099 0.000 1.075 217 I CA 1.208 62.609 61.300 0.168 0.000 1.334 217 I CB -1.221 36.965 38.000 0.310 0.000 1.040 217 I HN 0.201 nan 8.210 nan 0.000 0.405 218 L N 0.903 122.164 121.223 0.064 0.000 2.042 218 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 218 L C 2.518 179.371 176.870 -0.028 0.000 1.076 218 L CA 1.824 56.669 54.840 0.009 0.000 0.749 218 L CB -0.919 41.125 42.059 -0.025 0.000 0.893 218 L HN 0.199 nan 8.230 nan 0.000 0.432 219 K N -1.174 119.215 120.400 -0.020 0.000 2.057 219 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 219 K C 2.096 178.665 176.600 -0.052 0.000 1.049 219 K CA 1.374 57.643 56.287 -0.031 0.000 0.931 219 K CB -0.338 32.150 32.500 -0.019 0.000 0.714 219 K HN 0.352 nan 8.250 nan 0.000 0.440 220 A N 0.810 123.610 122.820 -0.034 0.000 1.930 220 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 220 A C 2.326 179.771 177.584 -0.232 0.000 1.175 220 A CA 1.310 53.289 52.037 -0.098 0.000 0.627 220 A CB -0.544 18.488 19.000 0.054 0.000 0.815 220 A HN 0.083 nan 8.150 nan 0.000 0.443 221 V N -0.181 119.621 119.914 -0.187 0.000 2.515 221 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 221 V C 2.447 178.437 176.094 -0.172 0.000 1.058 221 V CA 2.028 64.161 62.300 -0.279 0.000 1.064 221 V CB -0.711 30.863 31.823 -0.415 0.000 0.675 221 V HN 0.531 nan 8.190 nan 0.000 0.461 222 R N -0.562 119.869 120.500 -0.114 0.000 2.276 222 R HA 0.104 4.444 4.340 -0.000 0.000 0.196 222 R C 1.307 177.563 176.300 -0.075 0.000 0.961 222 R CA -0.101 55.955 56.100 -0.073 0.000 1.024 222 R CB 0.125 30.397 30.300 -0.047 0.000 0.940 222 R HN 0.191 nan 8.270 nan 0.000 0.480 223 R N 2.457 122.897 120.500 -0.100 0.000 2.196 223 R HA 0.056 4.395 4.340 -0.000 0.000 0.340 223 R C -1.018 175.221 176.300 -0.102 0.000 1.043 223 R CA 0.005 56.051 56.100 -0.090 0.000 0.883 223 R CB 0.522 30.768 30.300 -0.091 0.000 1.078 223 R HN 0.160 nan 8.270 nan 0.000 0.462 224 E N 3.459 123.616 120.200 -0.071 0.000 1.944 224 E HA 0.100 4.450 4.350 -0.000 0.000 0.272 224 E C -0.236 176.329 176.600 -0.058 0.000 1.195 224 E CA -0.194 56.169 56.400 -0.062 0.000 0.926 224 E CB 1.266 30.942 29.700 -0.039 0.000 1.051 224 E HN 0.261 nan 8.360 nan 0.000 0.404 232 F N 2.543 122.522 119.950 0.049 0.000 2.772 232 F HA 0.433 4.960 4.527 -0.000 0.000 0.302 232 F C 1.333 177.146 175.800 0.021 0.000 1.136 232 F CA -0.933 57.092 58.000 0.042 0.000 1.322 232 F CB 0.346 39.401 39.000 0.091 0.000 0.967 232 F HN -0.091 nan 8.300 nan 0.000 0.513 233 E N 0.957 121.214 120.200 0.095 0.000 2.169 233 E HA -0.284 4.066 4.350 -0.000 0.000 0.225 233 E C 2.149 178.785 176.600 0.060 0.000 0.849 233 E CA 1.765 58.194 56.400 0.048 0.000 0.907 233 E CB -0.968 28.738 29.700 0.010 0.000 0.905 233 E HN 0.389 nan 8.360 nan 0.000 0.558 234 G N -0.484 108.343 108.800 0.045 0.000 3.028 234 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.205 234 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.205 234 G C 1.019 175.955 174.900 0.061 0.000 1.182 234 G CA 1.104 46.228 45.100 0.041 0.000 0.860 234 G HN 0.347 nan 8.290 nan 0.000 0.507 235 T N -1.249 113.364 114.554 0.099 0.000 3.058 235 T HA 0.167 4.517 4.350 -0.000 0.000 0.278 235 T C 1.712 176.475 174.700 0.105 0.000 0.974 235 T CA 0.236 62.401 62.100 0.109 0.000 0.893 235 T CB 0.071 69.030 68.868 0.152 0.000 1.138 235 T HN 0.408 nan 8.240 nan 0.000 0.529 236 E N 1.257 121.526 120.200 0.115 0.000 2.072 236 E HA -0.216 4.134 4.350 -0.000 0.000 0.218 236 E C 1.889 178.520 176.600 0.051 0.000 1.051 236 E CA 1.766 58.223 56.400 0.094 0.000 0.880 236 E CB -0.045 29.697 29.700 0.071 0.000 0.783 236 E HN 0.395 nan 8.360 nan 0.000 0.473 237 E N 0.244 120.469 120.200 0.041 0.000 2.209 237 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 237 E C 2.103 178.718 176.600 0.026 0.000 0.993 237 E CA 0.854 57.273 56.400 0.031 0.000 0.819 237 E CB -0.183 29.532 29.700 0.025 0.000 0.745 237 E HN 0.449 nan 8.360 nan 0.000 0.477 238 I N 0.104 120.693 120.570 0.033 0.000 2.406 238 I HA -0.205 3.965 4.170 -0.000 0.000 0.249 238 I C 2.371 178.500 176.117 0.020 0.000 1.122 238 I CA 0.343 61.662 61.300 0.032 0.000 1.431 238 I CB -0.161 37.867 38.000 0.047 0.000 1.087 238 I HN 0.062 nan 8.210 nan 0.000 0.424 239 L N 1.355 122.581 121.223 0.005 0.000 2.056 239 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 239 L C 2.474 179.319 176.870 -0.040 0.000 1.078 239 L CA 1.869 56.682 54.840 -0.044 0.000 0.749 239 L CB -0.599 41.361 42.059 -0.165 0.000 0.901 239 L HN 0.085 nan 8.230 nan 0.000 0.433 240 K N -0.742 119.650 120.400 -0.015 0.000 2.148 240 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 240 K C 1.914 178.512 176.600 -0.003 0.000 1.050 240 K CA 1.147 57.432 56.287 -0.002 0.000 0.942 240 K CB -0.138 32.376 32.500 0.023 0.000 0.724 240 K HN 0.427 nan 8.250 nan 0.000 0.446 241 A N 1.394 124.215 122.820 0.002 0.000 1.930 241 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 241 A C 2.014 179.594 177.584 -0.005 0.000 1.175 241 A CA 0.872 52.910 52.037 0.002 0.000 0.627 241 A CB -0.285 18.721 19.000 0.009 0.000 0.815 241 A HN 0.185 nan 8.150 nan 0.000 0.443 242 R N -0.174 120.319 120.500 -0.012 0.000 2.073 242 R HA 0.054 4.393 4.340 -0.000 0.000 0.229 242 R C 2.009 178.284 176.300 -0.041 0.000 1.120 242 R CA 1.155 57.240 56.100 -0.026 0.000 0.967 242 R CB -0.889 29.393 30.300 -0.029 0.000 0.862 242 R HN 0.631 nan 8.270 nan 0.000 0.436 243 I N 0.696 121.237 120.570 -0.049 0.000 2.113 243 I HA -0.289 3.881 4.170 -0.000 0.000 0.238 243 I C 2.074 178.172 176.117 -0.031 0.000 1.070 243 I CA 1.036 62.301 61.300 -0.058 0.000 1.332 243 I CB -0.343 37.618 38.000 -0.064 0.000 1.044 243 I HN 0.029 nan 8.210 nan 0.000 0.402 244 L N 0.919 122.132 121.223 -0.017 0.000 2.079 244 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 244 L C 2.680 179.554 176.870 0.007 0.000 1.081 244 L CA 2.108 56.946 54.840 -0.004 0.000 0.752 244 L CB -1.383 40.677 42.059 0.001 0.000 0.896 244 L HN 0.231 nan 8.230 nan 0.000 0.433 245 A N -1.992 120.831 122.820 0.004 0.000 1.902 245 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 245 A C 2.607 180.214 177.584 0.039 0.000 1.181 245 A CA 1.956 54.001 52.037 0.014 0.000 0.623 245 A CB -0.829 18.171 19.000 0.000 0.000 0.818 245 A HN 0.425 nan 8.150 nan 0.000 0.443 246 S N -0.413 115.302 115.700 0.024 0.000 2.343 246 S HA -0.047 4.423 4.470 -0.000 0.000 0.219 246 S C 2.245 176.879 174.600 0.056 0.000 1.033 246 S CA 1.665 59.890 58.200 0.042 0.000 1.014 246 S CB -0.551 62.648 63.200 -0.001 0.000 0.915 246 S HN 0.852 nan 8.310 nan 0.000 0.435 247 A N 1.704 124.536 122.820 0.021 0.000 1.940 247 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 247 A C 2.267 179.869 177.584 0.031 0.000 1.176 247 A CA 1.432 53.476 52.037 0.012 0.000 0.631 247 A CB -0.607 18.388 19.000 -0.008 0.000 0.814 247 A HN 0.607 nan 8.150 nan 0.000 0.446 248 R N -1.936 118.593 120.500 0.049 0.000 2.092 248 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 248 R C 2.228 178.602 176.300 0.124 0.000 1.119 248 R CA 1.546 57.687 56.100 0.068 0.000 0.970 248 R CB -0.442 29.891 30.300 0.055 0.000 0.864 248 R HN 0.781 nan 8.270 nan 0.000 0.440 249 H N 1.098 120.193 119.070 0.042 0.000 2.428 249 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 249 H C 1.998 177.398 175.328 0.120 0.000 1.062 249 H CA 1.586 57.679 56.048 0.076 0.000 1.350 249 H CB 0.178 29.962 29.762 0.037 0.000 1.403 249 H HN -0.008 nan 8.280 nan 0.000 0.533 250 K N -0.183 120.204 120.400 -0.021 0.000 2.025 250 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 250 K C 2.315 178.868 176.600 -0.080 0.000 1.049 250 K CA 1.002 57.236 56.287 -0.087 0.000 0.933 250 K CB -0.265 32.219 32.500 -0.027 0.000 0.714 250 K HN 0.294 nan 8.250 nan 0.000 0.438 251 A N 0.518 123.322 122.820 -0.026 0.000 1.948 251 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 251 A C 2.066 179.630 177.584 -0.033 0.000 1.177 251 A CA 1.710 53.730 52.037 -0.027 0.000 0.636 251 A CB -0.968 18.031 19.000 -0.002 0.000 0.815 251 A HN 0.616 nan 8.150 nan 0.000 0.449 252 Y N 0.693 120.929 120.300 -0.107 0.000 2.114 252 Y HA -0.199 4.350 4.550 -0.000 0.000 0.284 252 Y C 2.380 178.198 175.900 -0.136 0.000 1.143 252 Y CA 2.151 60.189 58.100 -0.102 0.000 1.135 252 Y CB -0.519 37.894 38.460 -0.078 0.000 0.980 252 Y HN 0.061 nan 8.280 nan 0.000 0.499 253 V N -0.799 118.950 119.914 -0.275 0.000 2.343 253 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 253 V C 2.365 178.315 176.094 -0.240 0.000 1.051 253 V CA 1.716 63.836 62.300 -0.299 0.000 1.036 253 V CB -0.917 30.767 31.823 -0.232 0.000 0.654 253 V HN 0.368 nan 8.190 nan 0.000 0.451 254 V N -0.284 119.523 119.914 -0.179 0.000 2.427 254 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 254 V C 2.519 178.526 176.094 -0.146 0.000 1.051 254 V CA 2.151 64.372 62.300 -0.132 0.000 1.048 254 V CB -0.532 31.234 31.823 -0.095 0.000 0.666 254 V HN 0.545 nan 8.190 nan 0.000 0.456 255 S N 0.148 115.738 115.700 -0.182 0.000 2.402 255 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 255 S C 2.058 176.537 174.600 -0.202 0.000 1.021 255 S CA 1.275 59.371 58.200 -0.173 0.000 0.974 255 S CB -0.241 62.858 63.200 -0.168 0.000 0.800 255 S HN 0.653 nan 8.310 nan 0.000 0.484 256 A N 0.199 122.844 122.820 -0.290 0.000 2.081 256 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 256 A C 0.878 178.366 177.584 -0.160 0.000 1.158 256 A CA 0.761 52.643 52.037 -0.258 0.000 0.724 256 A CB 0.171 18.939 19.000 -0.386 0.000 0.826 256 A HN 0.358 nan 8.150 nan 0.000 0.463 257 D N -1.319 118.996 120.400 -0.140 0.000 3.285 257 D HA 0.073 4.713 4.640 -0.000 0.000 0.273 257 D C 0.656 176.912 176.300 -0.074 0.000 1.295 257 D CA -0.060 53.885 54.000 -0.091 0.000 0.762 257 D CB -0.197 40.555 40.800 -0.081 0.000 1.379 257 D HN 0.318 nan 8.370 nan 0.000 0.612 258 E N 0.661 120.820 120.200 -0.069 0.000 2.108 258 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 258 E C 0.953 177.535 176.600 -0.029 0.000 1.022 258 E CA 1.183 57.553 56.400 -0.051 0.000 0.823 258 E CB 0.260 29.934 29.700 -0.044 0.000 0.744 258 E HN 0.276 nan 8.360 nan 0.000 0.456 259 R N 0.096 120.583 120.500 -0.022 0.000 2.426 259 R HA 0.121 4.461 4.340 -0.000 0.000 0.263 259 R C -0.372 175.919 176.300 -0.015 0.000 0.961 259 R CA 0.241 56.334 56.100 -0.010 0.000 1.086 259 R CB 0.246 30.546 30.300 0.000 0.000 1.186 259 R HN 0.223 nan 8.270 nan 0.000 0.537 260 E N -0.316 119.870 120.200 -0.024 0.000 2.257 260 E HA -0.165 4.184 4.350 -0.000 0.000 0.217 260 E C 0.675 177.265 176.600 -0.017 0.000 1.248 260 E CA 0.093 56.480 56.400 -0.022 0.000 0.691 260 E CB -0.901 28.789 29.700 -0.016 0.000 1.185 260 E HN 0.671 nan 8.360 nan 0.000 0.377 261 G N -0.254 108.534 108.800 -0.021 0.000 2.511 261 G HA2 0.217 4.177 3.960 -0.000 0.000 0.217 261 G HA3 0.217 4.177 3.960 -0.000 0.000 0.217 261 G C 0.912 175.804 174.900 -0.014 0.000 1.133 261 G CA 1.098 46.188 45.100 -0.016 0.000 0.792 261 G HN 0.607 nan 8.290 nan 0.000 0.539 262 G N -0.309 108.481 108.800 -0.016 0.000 4.103 262 G HA2 0.035 3.995 3.960 -0.000 0.000 0.123 262 G HA3 0.035 3.995 3.960 -0.000 0.000 0.123 262 G C 1.058 175.953 174.900 -0.008 0.000 1.189 262 G CA 0.447 45.541 45.100 -0.010 0.000 1.111 262 G HN 0.185 nan 8.290 nan 0.000 0.399 263 L N 1.655 122.867 121.223 -0.018 0.000 2.089 263 L HA 0.104 4.444 4.340 -0.000 0.000 0.213 263 L C 2.502 179.362 176.870 -0.017 0.000 1.079 263 L CA 2.630 57.461 54.840 -0.016 0.000 0.758 263 L CB -0.362 41.675 42.059 -0.037 0.000 0.891 263 L HN 0.366 nan 8.230 nan 0.000 0.433 264 R N -0.632 119.848 120.500 -0.033 0.000 2.341 264 R HA -0.128 4.212 4.340 -0.000 0.000 0.213 264 R C 1.876 178.168 176.300 -0.013 0.000 1.082 264 R CA 1.063 57.142 56.100 -0.035 0.000 1.017 264 R CB -0.362 29.911 30.300 -0.045 0.000 0.860 264 R HN 0.636 nan 8.270 nan 0.000 0.473 265 N N 0.151 118.854 118.700 0.005 0.000 2.120 265 N HA -0.172 4.567 4.740 -0.000 0.000 0.188 265 N C 1.556 177.095 175.510 0.047 0.000 1.024 265 N CA 1.217 54.282 53.050 0.026 0.000 0.852 265 N CB -0.100 38.410 38.487 0.039 0.000 1.003 265 N HN 0.177 nan 8.380 nan 0.000 0.424 266 L N 1.118 122.374 121.223 0.056 0.000 2.137 266 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 266 L C 1.995 178.930 176.870 0.109 0.000 1.085 266 L CA 0.986 55.880 54.840 0.090 0.000 0.760 266 L CB -0.611 41.496 42.059 0.080 0.000 0.893 266 L HN 0.286 nan 8.230 nan 0.000 0.434 267 L N -0.438 120.812 121.223 0.044 0.000 2.450 267 L HA -0.162 4.178 4.340 -0.000 0.000 0.224 267 L C 1.853 178.665 176.870 -0.097 0.000 1.149 267 L CA 0.822 55.668 54.840 0.010 0.000 0.816 267 L CB -0.563 41.474 42.059 -0.038 0.000 0.932 267 L HN 0.414 nan 8.230 nan 0.000 0.449 268 N N -0.749 117.906 118.700 -0.075 0.000 2.314 268 N HA -0.060 4.680 4.740 -0.000 0.000 0.200 268 N C 0.040 175.594 175.510 0.074 0.000 1.135 268 N CA -0.377 52.555 53.050 -0.197 0.000 0.835 268 N CB 0.282 38.735 38.487 -0.056 0.000 0.989 268 N HN 0.186 nan 8.380 nan 0.000 0.478 269 W N 0.928 122.238 121.300 0.017 0.000 2.264 269 W HA 0.173 4.832 4.660 -0.000 0.000 0.331 269 W C 1.324 177.963 176.519 0.200 0.000 1.364 269 W CA 1.460 58.861 57.345 0.094 0.000 1.253 269 W CB 0.070 29.576 29.460 0.077 0.000 1.215 269 W HN 0.280 nan 8.180 nan 0.000 0.561 270 G N 3.394 111.893 108.800 -0.501 0.000 2.205 270 G HA2 -0.423 3.536 3.960 -0.000 0.000 0.261 270 G HA3 -0.423 3.536 3.960 -0.000 0.000 0.261 270 G C 0.780 175.483 174.900 -0.329 0.000 0.980 270 G CA 0.753 45.497 45.100 -0.593 0.000 0.632 270 G HN 0.714 nan 8.290 nan 0.000 0.533 271 H N 0.572 119.469 119.070 -0.287 0.000 2.525 271 H HA 0.314 4.870 4.556 -0.000 0.000 0.275 271 H C 2.701 177.912 175.328 -0.196 0.000 0.984 271 H CA 1.336 57.173 56.048 -0.351 0.000 1.264 271 H CB 0.089 29.627 29.762 -0.373 0.000 1.432 271 H HN 0.420 nan 8.280 nan 0.000 0.549 272 S N 0.282 116.001 115.700 0.031 0.000 2.351 272 S HA -0.118 4.352 4.470 -0.000 0.000 0.220 272 S C 2.132 176.740 174.600 0.013 0.000 1.035 272 S CA 1.354 59.587 58.200 0.055 0.000 1.031 272 S CB -0.160 63.069 63.200 0.048 0.000 0.928 272 S HN 0.319 nan 8.310 nan 0.000 0.433 273 I N 1.297 121.837 120.570 -0.050 0.000 2.584 273 I HA -0.018 4.152 4.170 -0.000 0.000 0.255 273 I C 2.662 178.718 176.117 -0.102 0.000 1.145 273 I CA 0.726 61.986 61.300 -0.066 0.000 1.462 273 I CB -0.832 37.115 38.000 -0.089 0.000 1.102 273 I HN 0.367 nan 8.210 nan 0.000 0.433 274 G N 0.181 108.866 108.800 -0.191 0.000 2.446 274 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 274 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 274 G C 1.431 176.234 174.900 -0.162 0.000 1.168 274 G CA 0.925 45.856 45.100 -0.281 0.000 0.771 274 G HN 0.421 nan 8.290 nan 0.000 0.551 275 H N 0.309 119.334 119.070 -0.074 0.000 2.387 275 H HA 0.088 4.644 4.556 -0.000 0.000 0.299 275 H C 2.928 178.247 175.328 -0.014 0.000 1.090 275 H CA 0.618 56.663 56.048 -0.004 0.000 1.332 275 H CB 0.163 29.953 29.762 0.047 0.000 1.386 275 H HN 0.439 nan 8.280 nan 0.000 0.516 276 A N 1.206 124.085 122.820 0.099 0.000 1.858 276 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 276 A C 2.234 179.830 177.584 0.020 0.000 1.190 276 A CA 1.313 53.378 52.037 0.047 0.000 0.617 276 A CB -0.408 18.604 19.000 0.020 0.000 0.827 276 A HN 0.246 nan 8.150 nan 0.000 0.443 277 I N 0.000 120.561 120.570 -0.015 0.000 2.127 277 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 277 I C 2.480 178.589 176.117 -0.015 0.000 1.075 277 I CA 2.093 63.371 61.300 -0.037 0.000 1.334 277 I CB -1.514 36.441 38.000 -0.075 0.000 1.040 277 I HN 0.603 nan 8.210 nan 0.000 0.405 278 E N 1.133 121.335 120.200 0.003 0.000 2.070 278 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 278 E C 2.231 178.859 176.600 0.046 0.000 1.004 278 E CA 1.696 58.118 56.400 0.037 0.000 0.805 278 E CB -0.067 29.697 29.700 0.106 0.000 0.744 278 E HN 0.439 nan 8.360 nan 0.000 0.451 279 A N 0.395 123.247 122.820 0.054 0.000 2.084 279 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 279 A C 2.003 179.605 177.584 0.031 0.000 1.161 279 A CA 1.436 53.498 52.037 0.042 0.000 0.653 279 A CB -0.486 18.542 19.000 0.046 0.000 0.802 279 A HN 0.382 nan 8.150 nan 0.000 0.457 280 I N -1.450 119.132 120.570 0.019 0.000 2.681 280 I HA -0.031 4.139 4.170 -0.000 0.000 0.247 280 I C 1.866 177.985 176.117 0.004 0.000 1.091 280 I CA 0.509 61.812 61.300 0.006 0.000 1.442 280 I CB -0.239 37.752 38.000 -0.014 0.000 1.219 280 I HN 0.168 nan 8.210 nan 0.000 0.451 281 L N 0.346 121.568 121.223 -0.000 0.000 2.552 281 L HA 0.001 4.340 4.340 -0.000 0.000 0.227 281 L C 1.321 178.197 176.870 0.009 0.000 1.146 281 L CA 0.221 55.061 54.840 0.001 0.000 0.858 281 L CB -0.666 41.387 42.059 -0.009 0.000 0.969 281 L HN 0.234 nan 8.230 nan 0.000 0.451 282 T N 1.052 115.616 114.554 0.017 0.000 2.898 282 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 282 T C -1.463 173.247 174.700 0.017 0.000 1.049 282 T CA -1.286 60.827 62.100 0.022 0.000 1.095 282 T CB 1.125 70.012 68.868 0.032 0.000 0.976 282 T HN 0.012 nan 8.240 nan 0.000 0.539 283 P HA 0.145 nan 4.420 nan 0.000 0.261 283 P C 0.621 177.931 177.300 0.016 0.000 1.268 283 P CA 0.165 63.275 63.100 0.017 0.000 0.833 283 P CB 0.424 32.133 31.700 0.014 0.000 1.231 284 Q N -0.082 119.726 119.800 0.014 0.000 2.084 284 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 284 Q C 1.057 177.064 176.000 0.013 0.000 0.978 284 Q CA 1.103 56.913 55.803 0.013 0.000 0.844 284 Q CB -0.330 28.415 28.738 0.011 0.000 0.898 284 Q HN 0.267 nan 8.270 nan 0.000 0.426 285 I N 0.999 121.575 120.570 0.011 0.000 2.428 285 I HA 0.192 4.362 4.170 -0.000 0.000 0.296 285 I C 0.182 176.307 176.117 0.013 0.000 0.985 285 I CA -0.672 60.631 61.300 0.006 0.000 1.260 285 I CB 0.665 38.661 38.000 -0.006 0.000 1.389 285 I HN 0.115 nan 8.210 nan 0.000 0.484 286 L N 3.920 125.151 121.223 0.013 0.000 2.439 286 L HA 0.227 4.567 4.340 -0.000 0.000 0.259 286 L C 1.683 178.573 176.870 0.033 0.000 1.129 286 L CA -0.532 54.327 54.840 0.032 0.000 0.803 286 L CB 0.341 42.419 42.059 0.032 0.000 1.161 286 L HN 0.580 nan 8.230 nan 0.000 0.462 287 H N 1.318 120.369 119.070 -0.032 0.000 2.265 287 H HA -0.156 4.400 4.556 -0.000 0.000 0.295 287 H C 1.782 177.048 175.328 -0.103 0.000 1.084 287 H CA 2.200 58.217 56.048 -0.052 0.000 1.261 287 H CB -0.180 29.568 29.762 -0.022 0.000 1.360 287 H HN 0.763 nan 8.280 nan 0.000 0.487 288 G N -0.190 108.543 108.800 -0.112 0.000 2.442 288 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 288 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 288 G C 1.524 176.307 174.900 -0.196 0.000 1.141 288 G CA 0.931 45.917 45.100 -0.189 0.000 0.763 288 G HN 0.580 nan 8.290 nan 0.000 0.554 289 E N -0.389 119.736 120.200 -0.125 0.000 2.047 289 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 289 E C 2.631 179.139 176.600 -0.153 0.000 0.987 289 E CA 1.032 57.371 56.400 -0.102 0.000 0.799 289 E CB -0.287 29.383 29.700 -0.050 0.000 0.752 289 E HN 0.416 nan 8.360 nan 0.000 0.449 290 C N 0.666 119.854 119.300 -0.186 0.000 2.429 290 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 290 C C 2.746 177.545 174.990 -0.319 0.000 1.262 290 C CA 0.366 59.257 59.018 -0.211 0.000 1.733 290 C CB -0.640 26.989 27.740 -0.185 0.000 2.010 290 C HN 0.258 nan 8.230 nan 0.000 0.483 291 V N 1.183 120.808 119.914 -0.481 0.000 2.720 291 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 291 V C 2.534 178.382 176.094 -0.409 0.000 1.082 291 V CA 1.905 63.845 62.300 -0.600 0.000 1.101 291 V CB -1.094 30.224 31.823 -0.841 0.000 0.693 291 V HN 0.621 nan 8.190 nan 0.000 0.479 292 A N 0.262 122.912 122.820 -0.283 0.000 1.854 292 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 292 A C 2.140 179.612 177.584 -0.187 0.000 1.192 292 A CA 1.652 53.572 52.037 -0.194 0.000 0.611 292 A CB -0.451 18.481 19.000 -0.114 0.000 0.832 292 A HN 0.461 nan 8.150 nan 0.000 0.442 293 I N -0.047 120.424 120.570 -0.166 0.000 2.208 293 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 293 I C 2.682 178.689 176.117 -0.183 0.000 1.097 293 I CA 1.117 62.335 61.300 -0.138 0.000 1.363 293 I CB -0.702 37.230 38.000 -0.112 0.000 1.051 293 I HN 0.413 nan 8.210 nan 0.000 0.413 294 G N 0.767 109.417 108.800 -0.250 0.000 2.440 294 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 294 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 294 G C 1.735 176.402 174.900 -0.390 0.000 1.154 294 G CA 0.609 45.531 45.100 -0.297 0.000 0.767 294 G HN 0.248 nan 8.290 nan 0.000 0.552 295 M N -0.052 119.245 119.600 -0.504 0.000 2.229 295 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 295 M C 2.648 178.712 176.300 -0.393 0.000 1.063 295 M CA 0.737 55.562 55.300 -0.793 0.000 1.114 295 M CB -0.177 31.920 32.600 -0.839 0.000 1.387 295 M HN 0.131 nan 8.290 nan 0.000 0.420 296 V N 0.548 120.340 119.914 -0.204 0.000 2.307 296 V HA -0.260 3.859 4.120 -0.000 0.000 0.245 296 V C 2.185 178.247 176.094 -0.053 0.000 1.045 296 V CA 1.774 64.031 62.300 -0.070 0.000 1.024 296 V CB -0.615 31.181 31.823 -0.045 0.000 0.651 296 V HN 0.438 nan 8.190 nan 0.000 0.449 297 K N -0.206 120.140 120.400 -0.089 0.000 2.097 297 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 297 K C 2.124 178.702 176.600 -0.037 0.000 1.049 297 K CA 1.534 57.785 56.287 -0.060 0.000 0.933 297 K CB -0.172 32.283 32.500 -0.074 0.000 0.717 297 K HN 0.537 nan 8.250 nan 0.000 0.442 298 E N 0.300 120.453 120.200 -0.077 0.000 2.204 298 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 298 E C 1.919 178.604 176.600 0.142 0.000 0.989 298 E CA 0.746 57.145 56.400 -0.001 0.000 0.824 298 E CB 0.032 29.668 29.700 -0.107 0.000 0.756 298 E HN 0.309 nan 8.360 nan 0.000 0.477 299 A N 1.357 124.269 122.820 0.153 0.000 1.929 299 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 299 A C 1.845 179.507 177.584 0.131 0.000 1.176 299 A CA 0.959 53.146 52.037 0.250 0.000 0.628 299 A CB -0.176 18.994 19.000 0.283 0.000 0.816 299 A HN 0.119 nan 8.150 nan 0.000 0.444 300 E N -0.703 119.545 120.200 0.080 0.000 2.208 300 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 300 E C 1.846 178.490 176.600 0.073 0.000 0.988 300 E CA 0.902 57.337 56.400 0.059 0.000 0.828 300 E CB -0.158 29.558 29.700 0.027 0.000 0.763 300 E HN 0.514 nan 8.360 nan 0.000 0.478 301 L N 0.951 122.218 121.223 0.074 0.000 2.072 301 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 301 L C 2.215 179.142 176.870 0.094 0.000 1.079 301 L CA 1.786 56.682 54.840 0.093 0.000 0.752 301 L CB -0.479 41.622 42.059 0.071 0.000 0.906 301 L HN -0.007 nan 8.230 nan 0.000 0.436 302 A N -0.440 122.423 122.820 0.073 0.000 2.070 302 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 302 A C 2.512 180.089 177.584 -0.012 0.000 1.159 302 A CA 1.674 53.717 52.037 0.010 0.000 0.656 302 A CB -0.653 18.366 19.000 0.031 0.000 0.800 302 A HN 0.549 nan 8.150 nan 0.000 0.453 303 R N -1.232 119.289 120.500 0.036 0.000 2.062 303 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 303 R C 2.133 178.454 176.300 0.035 0.000 1.125 303 R CA 1.579 57.695 56.100 0.027 0.000 0.966 303 R CB -0.520 29.808 30.300 0.047 0.000 0.861 303 R HN 0.641 nan 8.270 nan 0.000 0.433 304 H N 0.360 119.419 119.070 -0.018 0.000 2.518 304 H HA -0.046 4.510 4.556 -0.000 0.000 0.292 304 H C 1.151 176.461 175.328 -0.030 0.000 1.068 304 H CA 1.484 57.521 56.048 -0.018 0.000 1.275 304 H CB 0.001 29.756 29.762 -0.011 0.000 1.375 304 H HN 0.238 nan 8.280 nan 0.000 0.563 305 L N -1.067 120.072 121.223 -0.140 0.000 2.667 305 L HA 0.285 4.624 4.340 -0.000 0.000 0.232 305 L C 1.588 178.352 176.870 -0.177 0.000 1.138 305 L CA 0.284 55.002 54.840 -0.203 0.000 0.921 305 L CB 0.308 42.277 42.059 -0.149 0.000 1.180 305 L HN 0.490 nan 8.230 nan 0.000 0.487 306 G N 0.554 109.274 108.800 -0.134 0.000 2.203 306 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 306 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 306 G C 0.803 175.635 174.900 -0.113 0.000 1.012 306 G CA 0.591 45.629 45.100 -0.102 0.000 0.749 306 G HN 0.271 nan 8.290 nan 0.000 0.512 307 I N -1.304 119.172 120.570 -0.156 0.000 2.556 307 I HA 0.312 4.482 4.170 -0.000 0.000 0.251 307 I C 1.333 177.388 176.117 -0.102 0.000 1.105 307 I CA 0.444 61.623 61.300 -0.201 0.000 1.436 307 I CB -0.694 37.071 38.000 -0.391 0.000 1.139 307 I HN 0.274 nan 8.210 nan 0.000 0.438 308 L N 1.317 122.494 121.223 -0.076 0.000 2.322 308 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 308 L C 0.057 176.910 176.870 -0.028 0.000 1.036 308 L CA -0.489 54.324 54.840 -0.044 0.000 0.807 308 L CB 1.103 43.149 42.059 -0.021 0.000 1.226 308 L HN -0.099 nan 8.230 nan 0.000 0.433 309 K N 2.473 122.856 120.400 -0.028 0.000 2.295 309 K HA 0.364 4.684 4.320 -0.000 0.000 0.270 309 K C 1.141 177.737 176.600 -0.007 0.000 1.011 309 K CA 0.887 57.162 56.287 -0.019 0.000 0.953 309 K CB 1.237 33.723 32.500 -0.024 0.000 0.956 309 K HN 0.721 nan 8.250 nan 0.000 0.477 310 G N 1.565 110.365 108.800 -0.000 0.000 2.448 310 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 310 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 310 G C 1.117 176.023 174.900 0.010 0.000 1.127 310 G CA 0.894 46.000 45.100 0.010 0.000 0.766 310 G HN 0.414 nan 8.290 nan 0.000 0.552 311 V N 1.355 121.270 119.914 0.002 0.000 2.307 311 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 311 V C 3.308 179.401 176.094 -0.002 0.000 1.045 311 V CA 1.950 64.251 62.300 0.002 0.000 1.024 311 V CB -0.823 30.996 31.823 -0.005 0.000 0.651 311 V HN 0.454 nan 8.190 nan 0.000 0.449 312 A N -0.097 122.710 122.820 -0.022 0.000 1.940 312 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 312 A C 2.383 179.964 177.584 -0.004 0.000 1.176 312 A CA 2.191 54.198 52.037 -0.050 0.000 0.631 312 A CB -0.725 18.224 19.000 -0.085 0.000 0.814 312 A HN 0.346 nan 8.150 nan 0.000 0.446 313 V N -0.133 119.796 119.914 0.025 0.000 2.233 313 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 313 V C 2.777 178.913 176.094 0.071 0.000 1.050 313 V CA 2.470 64.808 62.300 0.062 0.000 1.010 313 V CB -1.107 30.748 31.823 0.054 0.000 0.637 313 V HN 0.565 nan 8.190 nan 0.000 0.444 314 S N -0.736 114.995 115.700 0.053 0.000 2.383 314 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 314 S C 2.108 176.757 174.600 0.081 0.000 1.030 314 S CA 1.918 60.153 58.200 0.057 0.000 1.002 314 S CB -0.445 62.780 63.200 0.041 0.000 0.829 314 S HN 0.528 nan 8.310 nan 0.000 0.467 315 R N 0.673 121.220 120.500 0.080 0.000 2.096 315 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 315 R C 1.924 178.358 176.300 0.223 0.000 1.127 315 R CA 1.182 57.357 56.100 0.125 0.000 0.968 315 R CB -0.250 30.093 30.300 0.071 0.000 0.861 315 R HN 0.278 nan 8.270 nan 0.000 0.440 316 I N 0.481 121.170 120.570 0.199 0.000 2.226 316 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 316 I C 2.357 178.620 176.117 0.244 0.000 1.100 316 I CA 1.090 62.575 61.300 0.310 0.000 1.374 316 I CB -1.043 37.125 38.000 0.279 0.000 1.057 316 I HN 0.063 nan 8.210 nan 0.000 0.413 317 V N 0.890 120.898 119.914 0.156 0.000 2.295 317 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 317 V C 2.628 178.786 176.094 0.107 0.000 1.049 317 V CA 1.549 63.913 62.300 0.107 0.000 1.024 317 V CB -0.643 31.223 31.823 0.072 0.000 0.648 317 V HN 0.347 nan 8.190 nan 0.000 0.447 318 K N -0.745 119.723 120.400 0.114 0.000 2.103 318 K HA -0.218 4.101 4.320 -0.000 0.000 0.207 318 K C 2.293 178.954 176.600 0.102 0.000 1.048 318 K CA 1.830 58.173 56.287 0.094 0.000 0.930 318 K CB -0.888 31.668 32.500 0.093 0.000 0.716 318 K HN 0.577 nan 8.250 nan 0.000 0.444 319 C N 0.955 120.352 119.300 0.162 0.000 2.453 319 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 319 C C 2.731 177.830 174.990 0.182 0.000 1.262 319 C CA 0.353 59.458 59.018 0.146 0.000 1.718 319 C CB -0.966 26.846 27.740 0.121 0.000 2.031 319 C HN 0.375 nan 8.230 nan 0.000 0.480 320 L N 1.154 122.476 121.223 0.165 0.000 2.046 320 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 320 L C 2.987 179.930 176.870 0.122 0.000 1.077 320 L CA 1.746 56.670 54.840 0.140 0.000 0.747 320 L CB -0.807 41.305 42.059 0.088 0.000 0.896 320 L HN 0.432 nan 8.230 nan 0.000 0.432 321 A N 0.044 122.915 122.820 0.085 0.000 1.902 321 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 321 A C 2.541 180.145 177.584 0.034 0.000 1.181 321 A CA 1.651 53.720 52.037 0.053 0.000 0.623 321 A CB -0.732 18.291 19.000 0.038 0.000 0.818 321 A HN 0.399 nan 8.150 nan 0.000 0.443 322 A N -1.795 121.030 122.820 0.008 0.000 1.978 322 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 322 A C 1.832 179.306 177.584 -0.183 0.000 1.170 322 A CA 1.535 53.508 52.037 -0.108 0.000 0.636 322 A CB -0.682 18.209 19.000 -0.180 0.000 0.810 322 A HN 0.599 nan 8.150 nan 0.000 0.448 323 Y N -0.825 119.486 120.300 0.019 0.000 2.461 323 Y HA 0.351 4.901 4.550 -0.000 0.000 0.277 323 Y C 1.715 177.642 175.900 0.045 0.000 1.182 323 Y CA 0.175 58.298 58.100 0.038 0.000 1.276 323 Y CB -0.004 38.478 38.460 0.037 0.000 1.087 323 Y HN 0.450 nan 8.280 nan 0.000 0.519 324 G N 0.574 109.449 108.800 0.125 0.000 2.137 324 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 324 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 324 G C -0.183 174.767 174.900 0.083 0.000 1.002 324 G CA -0.110 45.044 45.100 0.089 0.000 0.702 324 G HN 0.251 nan 8.290 nan 0.000 0.515 325 L N 1.807 123.083 121.223 0.087 0.000 2.325 325 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 325 L C -1.216 175.669 176.870 0.025 0.000 1.054 325 L CA -2.335 52.535 54.840 0.050 0.000 0.804 325 L CB 1.395 43.480 42.059 0.043 0.000 1.200 325 L HN -0.027 nan 8.230 nan 0.000 0.436 326 P HA 0.055 nan 4.420 nan 0.000 0.272 326 P C -0.097 177.194 177.300 -0.015 0.000 1.230 326 P CA -0.155 62.942 63.100 -0.006 0.000 0.788 326 P CB 0.921 32.611 31.700 -0.017 0.000 0.949 327 T N -3.290 111.257 114.554 -0.011 0.000 3.209 327 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 327 T C 0.096 174.784 174.700 -0.021 0.000 0.977 327 T CA -0.352 61.739 62.100 -0.015 0.000 0.922 327 T CB -0.400 68.472 68.868 0.007 0.000 1.152 327 T HN 0.526 nan 8.240 nan 0.000 0.527 328 S N -0.028 115.659 115.700 -0.022 0.000 2.542 328 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 328 S C 0.095 174.683 174.600 -0.020 0.000 1.148 328 S CA -0.787 57.402 58.200 -0.020 0.000 0.886 328 S CB 0.948 64.144 63.200 -0.008 0.000 1.109 328 S HN 0.228 nan 8.310 nan 0.000 0.458 329 L N 3.188 124.398 121.223 -0.021 0.000 2.549 329 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 329 L C 1.830 178.701 176.870 0.002 0.000 1.158 329 L CA 0.804 55.634 54.840 -0.017 0.000 0.842 329 L CB -0.216 41.829 42.059 -0.022 0.000 0.952 329 L HN 0.629 nan 8.230 nan 0.000 0.452 330 K N -0.886 119.516 120.400 0.004 0.000 2.404 330 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 330 K C 0.409 177.013 176.600 0.007 0.000 1.023 330 K CA -0.234 56.060 56.287 0.011 0.000 1.094 330 K CB 0.106 32.612 32.500 0.010 0.000 0.841 330 K HN 0.161 nan 8.250 nan 0.000 0.523 331 D N 1.185 121.587 120.400 0.003 0.000 2.586 331 D HA -0.096 4.544 4.640 -0.000 0.000 0.234 331 D C 0.982 177.286 176.300 0.006 0.000 1.132 331 D CA 0.091 54.093 54.000 0.004 0.000 0.860 331 D CB 1.092 41.892 40.800 0.000 0.000 1.159 331 D HN 0.198 nan 8.370 nan 0.000 0.490 332 A N 5.635 128.459 122.820 0.007 0.000 1.892 332 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 332 A C 2.205 179.794 177.584 0.008 0.000 1.188 332 A CA 1.961 54.002 52.037 0.007 0.000 0.631 332 A CB -0.370 18.634 19.000 0.007 0.000 0.822 332 A HN 0.799 nan 8.150 nan 0.000 0.447 333 R N -0.513 119.992 120.500 0.008 0.000 2.096 333 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 333 R C 1.817 178.122 176.300 0.008 0.000 1.127 333 R CA 1.734 57.840 56.100 0.009 0.000 0.968 333 R CB -0.304 30.002 30.300 0.011 0.000 0.861 333 R HN 0.453 nan 8.270 nan 0.000 0.440 334 I N 1.116 121.690 120.570 0.006 0.000 2.252 334 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 334 I C 2.327 178.448 176.117 0.008 0.000 1.102 334 I CA 1.420 62.722 61.300 0.004 0.000 1.385 334 I CB -1.071 36.928 38.000 -0.002 0.000 1.064 334 I HN 0.275 nan 8.210 nan 0.000 0.414 335 R N 0.749 121.256 120.500 0.010 0.000 2.075 335 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 335 R C 2.277 178.585 176.300 0.012 0.000 1.126 335 R CA 1.188 57.296 56.100 0.014 0.000 0.963 335 R CB -0.361 29.948 30.300 0.015 0.000 0.858 335 R HN 0.331 nan 8.270 nan 0.000 0.435 336 K N 1.282 121.688 120.400 0.010 0.000 2.063 336 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 336 K C 2.087 178.693 176.600 0.010 0.000 1.048 336 K CA 1.193 57.486 56.287 0.009 0.000 0.928 336 K CB -0.052 32.453 32.500 0.008 0.000 0.713 336 K HN 0.109 nan 8.250 nan 0.000 0.442 337 L N 0.464 121.693 121.223 0.010 0.000 2.093 337 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 337 L C 2.292 179.169 176.870 0.010 0.000 1.085 337 L CA 1.626 56.473 54.840 0.010 0.000 0.755 337 L CB -0.504 41.561 42.059 0.010 0.000 0.904 337 L HN 0.393 nan 8.230 nan 0.000 0.435 338 T N -3.467 111.093 114.554 0.011 0.000 3.107 338 T HA 0.378 4.728 4.350 -0.000 0.000 0.249 338 T C 1.123 175.831 174.700 0.014 0.000 1.096 338 T CA 0.287 62.395 62.100 0.012 0.000 1.012 338 T CB 0.297 69.172 68.868 0.013 0.000 0.977 338 T HN 0.338 nan 8.240 nan 0.000 0.527 339 A N 0.272 123.100 122.820 0.013 0.000 2.860 339 A HA 0.115 4.435 4.320 -0.000 0.000 0.267 339 A C 1.788 179.381 177.584 0.016 0.000 1.421 339 A CA 1.202 53.246 52.037 0.012 0.000 0.831 339 A CB -2.188 16.818 19.000 0.011 0.000 1.041 339 A HN 2.121 nan 8.150 nan 0.000 0.623 340 G N -2.019 106.793 108.800 0.020 0.000 2.194 340 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 340 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 340 G C 0.139 175.068 174.900 0.049 0.000 0.987 340 G CA 0.649 45.766 45.100 0.028 0.000 0.635 340 G HN 1.278 nan 8.290 nan 0.000 0.520 341 K N 0.898 121.323 120.400 0.042 0.000 2.472 341 K HA 0.026 4.346 4.320 -0.000 0.000 0.269 341 K C 0.282 176.934 176.600 0.087 0.000 1.056 341 K CA 0.676 56.994 56.287 0.052 0.000 1.158 341 K CB 0.049 32.565 32.500 0.025 0.000 0.821 341 K HN 0.585 nan 8.250 nan 0.000 0.486 342 H N 1.883 120.950 119.070 -0.004 0.000 2.458 342 H HA 0.228 4.783 4.556 -0.000 0.000 0.330 342 H C -1.033 174.293 175.328 -0.004 0.000 1.111 342 H CA -0.715 55.330 56.048 -0.005 0.000 1.245 342 H CB 0.924 30.682 29.762 -0.007 0.000 1.456 342 H HN 0.507 nan 8.280 nan 0.000 0.488 343 C N 5.638 124.572 119.300 -0.610 0.000 2.170 343 C HA 0.309 4.769 4.460 -0.000 0.000 0.339 343 C C 0.055 174.630 174.990 -0.692 0.000 1.056 343 C CA -0.514 58.224 59.018 -0.466 0.000 1.535 343 C CB -1.985 25.622 27.740 -0.222 0.000 1.785 343 C HN 0.856 nan 8.230 nan 0.000 0.440 344 S N 2.260 117.595 115.700 -0.607 0.000 2.549 344 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 344 S C 1.138 175.671 174.600 -0.112 0.000 1.321 344 S CA -0.544 57.493 58.200 -0.271 0.000 1.054 344 S CB 0.990 64.180 63.200 -0.017 0.000 0.899 344 S HN 0.479 nan 8.310 nan 0.000 0.497 345 V N 2.134 122.022 119.914 -0.043 0.000 2.317 345 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 345 V C 2.190 178.288 176.094 0.005 0.000 1.065 345 V CA 2.350 64.639 62.300 -0.017 0.000 1.049 345 V CB -0.855 30.969 31.823 0.002 0.000 0.651 345 V HN 0.864 nan 8.190 nan 0.000 0.450 346 D N -0.932 119.479 120.400 0.018 0.000 2.178 346 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 346 D C 2.291 178.630 176.300 0.065 0.000 0.980 346 D CA 0.905 54.928 54.000 0.039 0.000 0.842 346 D CB -0.171 40.646 40.800 0.027 0.000 0.948 346 D HN 0.381 nan 8.370 nan 0.000 0.472 347 Q N 0.247 120.065 119.800 0.031 0.000 2.123 347 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 347 Q C 2.506 178.562 176.000 0.092 0.000 0.966 347 Q CA 0.392 56.227 55.803 0.053 0.000 0.845 347 Q CB -0.120 28.612 28.738 -0.010 0.000 0.907 347 Q HN 0.369 nan 8.270 nan 0.000 0.439 348 L N -0.277 120.965 121.223 0.032 0.000 2.201 348 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 348 L C 2.316 179.212 176.870 0.042 0.000 1.105 348 L CA 0.546 55.400 54.840 0.022 0.000 0.775 348 L CB -0.280 41.768 42.059 -0.018 0.000 0.913 348 L HN 0.215 nan 8.230 nan 0.000 0.440 349 M N -1.293 118.343 119.600 0.061 0.000 2.193 349 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 349 M C 2.278 178.626 176.300 0.079 0.000 1.071 349 M CA 1.464 56.798 55.300 0.057 0.000 1.140 349 M CB -0.880 31.755 32.600 0.057 0.000 1.369 349 M HN 0.159 nan 8.290 nan 0.000 0.423 350 F N 2.256 122.201 119.950 -0.008 0.000 2.102 350 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 350 F C 1.995 177.792 175.800 -0.005 0.000 1.105 350 F CA 1.646 59.642 58.000 -0.005 0.000 1.239 350 F CB -0.412 38.584 39.000 -0.007 0.000 0.991 350 F HN 0.213 nan 8.300 nan 0.000 0.474 351 N N 0.374 119.124 118.700 0.083 0.000 2.166 351 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 351 N C 1.903 177.365 175.510 -0.080 0.000 1.019 351 N CA 1.757 54.801 53.050 -0.011 0.000 0.856 351 N CB -0.503 38.029 38.487 0.076 0.000 0.993 351 N HN 0.397 nan 8.380 nan 0.000 0.426 352 M N 0.174 119.748 119.600 -0.044 0.000 2.460 352 M HA 0.014 4.493 4.480 -0.000 0.000 0.263 352 M C 1.902 178.157 176.300 -0.074 0.000 1.071 352 M CA 0.580 55.859 55.300 -0.034 0.000 1.096 352 M CB -0.093 32.503 32.600 -0.008 0.000 1.408 352 M HN 0.112 nan 8.290 nan 0.000 0.463 353 A N 0.260 122.990 122.820 -0.150 0.000 2.015 353 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 353 A C 1.855 179.337 177.584 -0.171 0.000 1.163 353 A CA 1.067 53.000 52.037 -0.173 0.000 0.646 353 A CB -0.588 18.247 19.000 -0.276 0.000 0.806 353 A HN 0.490 nan 8.150 nan 0.000 0.448 354 L N 0.213 121.320 121.223 -0.195 0.000 2.612 354 L HA 0.061 4.401 4.340 -0.000 0.000 0.230 354 L C 0.436 177.252 176.870 -0.090 0.000 1.140 354 L CA -0.269 54.480 54.840 -0.152 0.000 0.896 354 L CB -0.125 41.830 42.059 -0.172 0.000 1.065 354 L HN 0.338 nan 8.230 nan 0.000 0.447 355 D N 0.818 121.184 120.400 -0.056 0.000 2.425 355 D HA -0.052 4.588 4.640 -0.000 0.000 0.247 355 D C 0.781 177.073 176.300 -0.013 0.000 1.147 355 D CA 0.134 54.129 54.000 -0.009 0.000 0.879 355 D CB 1.377 42.193 40.800 0.026 0.000 1.179 355 D HN 0.006 nan 8.370 nan 0.000 0.456 356 K N 2.240 122.635 120.400 -0.007 0.000 2.362 356 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 356 K C 1.635 178.235 176.600 0.000 0.000 1.046 356 K CA 0.876 57.154 56.287 -0.014 0.000 0.952 356 K CB 0.271 32.757 32.500 -0.023 0.000 0.753 356 K HN 0.350 nan 8.250 nan 0.000 0.466 357 K N 0.361 120.772 120.400 0.019 0.000 2.418 357 K HA 0.040 4.360 4.320 -0.000 0.000 0.195 357 K C -0.123 176.486 176.600 0.016 0.000 1.035 357 K CA 0.003 56.303 56.287 0.022 0.000 1.003 357 K CB 0.040 32.564 32.500 0.040 0.000 0.793 357 K HN 0.107 nan 8.250 nan 0.000 0.494 358 N N 2.605 121.310 118.700 0.009 0.000 2.412 358 N HA -0.086 4.654 4.740 -0.000 0.000 0.258 358 N C -0.624 174.886 175.510 0.000 0.000 1.236 358 N CA 0.566 53.618 53.050 0.003 0.000 0.882 358 N CB 0.513 38.994 38.487 -0.010 0.000 1.066 358 N HN 0.091 nan 8.380 nan 0.000 0.465 359 D N 1.319 121.722 120.400 0.005 0.000 2.456 359 D HA 0.440 5.080 4.640 -0.000 0.000 0.219 359 D C 1.034 177.334 176.300 -0.000 0.000 1.126 359 D CA 0.182 54.184 54.000 0.003 0.000 0.890 359 D CB -0.133 40.672 40.800 0.008 0.000 1.025 359 D HN 0.642 nan 8.370 nan 0.000 0.511 360 G N 4.685 113.482 108.800 -0.005 0.000 2.550 360 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.277 360 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.277 360 G C -1.383 173.511 174.900 -0.010 0.000 1.190 360 G CA -0.049 45.046 45.100 -0.007 0.000 0.971 360 G HN 0.518 nan 8.290 nan 0.000 0.559 361 P HA 0.184 nan 4.420 nan 0.000 0.255 361 P C 0.063 177.361 177.300 -0.003 0.000 1.248 361 P CA 0.447 63.541 63.100 -0.010 0.000 0.807 361 P CB 0.069 31.765 31.700 -0.007 0.000 1.150 362 K N 1.723 122.124 120.400 0.002 0.000 2.278 362 K HA 0.173 4.493 4.320 -0.000 0.000 0.289 362 K C 0.284 176.891 176.600 0.012 0.000 1.080 362 K CA -0.169 56.124 56.287 0.010 0.000 0.934 362 K CB 0.514 33.022 32.500 0.014 0.000 1.093 362 K HN 0.077 nan 8.250 nan 0.000 0.459 363 K N 3.364 123.772 120.400 0.014 0.000 2.436 363 K HA 0.018 4.338 4.320 -0.000 0.000 0.282 363 K C -0.241 176.378 176.600 0.032 0.000 1.044 363 K CA 0.498 56.796 56.287 0.018 0.000 1.028 363 K CB 0.444 32.954 32.500 0.016 0.000 0.919 363 K HN 0.292 nan 8.250 nan 0.000 0.474 364 K N 3.753 124.175 120.400 0.037 0.000 2.244 364 K HA 0.508 4.828 4.320 -0.000 0.000 0.260 364 K C -0.416 176.223 176.600 0.066 0.000 0.951 364 K CA -0.505 55.813 56.287 0.052 0.000 0.826 364 K CB 1.363 33.891 32.500 0.046 0.000 1.108 364 K HN 0.401 nan 8.250 nan 0.000 0.433 365 I N 1.910 122.530 120.570 0.084 0.000 2.656 365 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 365 I C -0.440 175.765 176.117 0.147 0.000 1.144 365 I CA -1.382 59.982 61.300 0.106 0.000 1.038 365 I CB 2.319 40.373 38.000 0.091 0.000 1.244 365 I HN 0.217 nan 8.210 nan 0.000 0.420 366 V N 6.379 126.414 119.914 0.202 0.000 2.529 366 V HA 0.154 4.274 4.120 -0.000 0.000 0.292 366 V C 0.093 176.360 176.094 0.289 0.000 1.028 366 V CA 0.161 62.610 62.300 0.249 0.000 1.074 366 V CB 0.599 32.626 31.823 0.339 0.000 0.958 366 V HN 0.387 nan 8.190 nan 0.000 0.481 367 L N 6.428 127.760 121.223 0.181 0.000 2.325 367 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 367 L C -0.405 176.485 176.870 0.033 0.000 1.004 367 L CA -0.449 54.464 54.840 0.121 0.000 0.823 367 L CB 1.676 43.754 42.059 0.032 0.000 1.236 367 L HN 0.426 nan 8.230 nan 0.000 0.415 368 L N 2.111 123.300 121.223 -0.057 0.000 2.334 368 L HA 0.285 4.625 4.340 -0.000 0.000 0.277 368 L C 1.162 177.981 176.870 -0.085 0.000 1.075 368 L CA -0.071 54.663 54.840 -0.177 0.000 0.804 368 L CB 1.925 43.749 42.059 -0.392 0.000 1.174 368 L HN 0.785 nan 8.230 nan 0.000 0.438 369 S N 0.863 116.531 115.700 -0.053 0.000 2.502 369 S HA 0.489 4.958 4.470 -0.000 0.000 0.215 369 S C 0.356 174.920 174.600 -0.060 0.000 1.009 369 S CA 0.151 58.337 58.200 -0.022 0.000 0.908 369 S CB 0.620 63.869 63.200 0.081 0.000 0.801 369 S HN 0.717 nan 8.310 nan 0.000 0.505 370 A N 0.586 123.341 122.820 -0.109 0.000 2.590 370 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 370 A C -1.014 176.442 177.584 -0.213 0.000 1.046 370 A CA -0.967 50.989 52.037 -0.136 0.000 0.684 370 A CB 0.151 19.091 19.000 -0.100 0.000 1.279 370 A HN 0.320 nan 8.150 nan 0.000 0.415 371 I N 1.930 122.341 120.570 -0.265 0.000 2.752 371 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 371 I C 1.502 177.448 176.117 -0.285 0.000 1.180 371 I CA 2.091 63.161 61.300 -0.383 0.000 1.404 371 I CB 0.157 37.809 38.000 -0.581 0.000 1.389 371 I HN 1.476 nan 8.210 nan 0.000 0.549 372 G N 4.347 112.988 108.800 -0.265 0.000 2.213 372 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 372 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 372 G C 0.246 175.047 174.900 -0.165 0.000 0.992 372 G CA 0.056 45.044 45.100 -0.188 0.000 0.632 372 G HN 0.807 nan 8.290 nan 0.000 0.511 373 T N -1.000 113.453 114.554 -0.169 0.000 3.143 373 T HA 0.646 4.996 4.350 -0.000 0.000 0.312 373 T C -3.194 171.436 174.700 -0.116 0.000 0.986 373 T CA -1.397 60.632 62.100 -0.119 0.000 1.024 373 T CB 3.474 72.293 68.868 -0.082 0.000 1.030 373 T HN 0.052 nan 8.240 nan 0.000 0.448 374 P HA 0.188 nan 4.420 nan 0.000 0.274 374 P C 0.188 177.509 177.300 0.035 0.000 1.246 374 P CA -0.631 62.432 63.100 -0.061 0.000 0.795 374 P CB 0.484 32.159 31.700 -0.042 0.000 1.006 375 Y N 1.387 121.646 120.300 -0.068 0.000 2.145 375 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 375 Y C 0.667 176.552 175.900 -0.025 0.000 1.145 375 Y CA 1.740 59.816 58.100 -0.040 0.000 1.148 375 Y CB 0.182 38.628 38.460 -0.022 0.000 0.981 375 Y HN 0.369 nan 8.280 nan 0.000 0.507 376 E N -2.021 118.160 120.200 -0.032 0.000 2.440 376 E HA 0.255 4.605 4.350 -0.000 0.000 0.263 376 E C -0.180 176.400 176.600 -0.032 0.000 0.938 376 E CA 0.011 56.341 56.400 -0.117 0.000 0.831 376 E CB 1.254 30.891 29.700 -0.106 0.000 1.456 376 E HN 0.017 nan 8.360 nan 0.000 0.427 377 T N -1.193 113.342 114.554 -0.032 0.000 3.284 377 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 377 T C 0.070 174.773 174.700 0.006 0.000 0.944 377 T CA -0.479 61.618 62.100 -0.004 0.000 0.919 377 T CB -0.599 68.264 68.868 -0.008 0.000 1.089 377 T HN 0.555 nan 8.240 nan 0.000 0.576 378 R N -1.533 118.979 120.500 0.019 0.000 2.832 378 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 378 R C -1.209 175.126 176.300 0.059 0.000 0.998 378 R CA -0.991 55.127 56.100 0.031 0.000 0.843 378 R CB 0.155 30.465 30.300 0.017 0.000 1.332 378 R HN 0.078 nan 8.270 nan 0.000 0.490 379 A N 1.069 123.929 122.820 0.066 0.000 2.346 379 A HA 0.593 4.913 4.320 -0.000 0.000 0.255 379 A C -0.458 177.182 177.584 0.093 0.000 1.113 379 A CA -0.101 51.990 52.037 0.091 0.000 0.798 379 A CB 0.339 19.387 19.000 0.080 0.000 1.073 379 A HN 0.599 nan 8.150 nan 0.000 0.502 380 S N -0.993 114.774 115.700 0.112 0.000 2.526 380 S HA 0.518 4.987 4.470 -0.000 0.000 0.293 380 S C -0.244 174.409 174.600 0.089 0.000 1.092 380 S CA -0.377 57.894 58.200 0.119 0.000 0.980 380 S CB 1.517 64.830 63.200 0.188 0.000 1.048 380 S HN 1.397 nan 8.310 nan 0.000 0.483 381 V N 0.986 120.944 119.914 0.074 0.000 2.655 381 V HA 0.655 4.775 4.120 -0.000 0.000 0.300 381 V C -0.403 175.725 176.094 0.057 0.000 1.044 381 V CA -0.178 62.155 62.300 0.056 0.000 1.095 381 V CB 0.348 32.197 31.823 0.045 0.000 0.952 381 V HN 0.566 nan 8.190 nan 0.000 0.485 382 V N 4.157 124.100 119.914 0.048 0.000 2.623 382 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 382 V C 0.586 176.705 176.094 0.041 0.000 1.054 382 V CA -0.281 62.047 62.300 0.047 0.000 0.882 382 V CB 1.355 33.209 31.823 0.052 0.000 1.002 382 V HN 1.452 nan 8.190 nan 0.000 0.424 383 A N 3.543 126.388 122.820 0.042 0.000 2.561 383 A HA 0.164 4.484 4.320 -0.000 0.000 0.234 383 A C 1.267 178.873 177.584 0.037 0.000 1.055 383 A CA 0.092 52.152 52.037 0.038 0.000 0.756 383 A CB -0.044 18.981 19.000 0.041 0.000 0.986 383 A HN 0.904 nan 8.150 nan 0.000 0.505 384 N N 1.331 120.049 118.700 0.029 0.000 2.289 384 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 384 N C 1.504 177.028 175.510 0.023 0.000 1.016 384 N CA 1.590 54.655 53.050 0.024 0.000 0.872 384 N CB -0.075 38.424 38.487 0.021 0.000 0.973 384 N HN 0.893 nan 8.380 nan 0.000 0.433 385 E N 1.067 121.284 120.200 0.029 0.000 2.107 385 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 385 E C 0.571 177.189 176.600 0.030 0.000 0.982 385 E CA 0.865 57.282 56.400 0.028 0.000 0.809 385 E CB -0.293 29.429 29.700 0.036 0.000 0.756 385 E HN 0.291 nan 8.360 nan 0.000 0.459 386 D N 0.905 121.342 120.400 0.063 0.000 2.312 386 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 386 D C 2.021 178.334 176.300 0.022 0.000 0.964 386 D CA 0.590 54.651 54.000 0.101 0.000 0.877 386 D CB 0.137 41.046 40.800 0.181 0.000 0.924 386 D HN 0.325 nan 8.370 nan 0.000 0.515 387 I N 0.430 121.008 120.570 0.013 0.000 2.703 387 I HA -0.076 4.094 4.170 -0.000 0.000 0.259 387 I C 2.411 178.511 176.117 -0.028 0.000 1.151 387 I CA 0.125 61.423 61.300 -0.003 0.000 1.470 387 I CB 0.048 38.053 38.000 0.010 0.000 1.112 387 I HN -0.196 nan 8.210 nan 0.000 0.437 388 R N 1.006 121.491 120.500 -0.026 0.000 2.105 388 R HA -0.140 4.199 4.340 -0.000 0.000 0.239 388 R C 2.413 178.677 176.300 -0.060 0.000 1.135 388 R CA 1.793 57.874 56.100 -0.031 0.000 0.967 388 R CB -0.871 29.419 30.300 -0.017 0.000 0.861 388 R HN 0.423 nan 8.270 nan 0.000 0.442 389 V N -0.217 119.631 119.914 -0.109 0.000 2.287 389 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 389 V C 2.400 178.414 176.094 -0.134 0.000 1.053 389 V CA 2.069 64.270 62.300 -0.164 0.000 1.027 389 V CB -1.341 30.263 31.823 -0.365 0.000 0.646 389 V HN 0.178 nan 8.190 nan 0.000 0.447 390 V N -2.034 117.806 119.914 -0.123 0.000 3.461 390 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 390 V C 2.137 178.198 176.094 -0.055 0.000 1.186 390 V CA 1.280 63.532 62.300 -0.080 0.000 1.154 390 V CB -0.793 30.995 31.823 -0.059 0.000 0.802 390 V HN 0.496 nan 8.190 nan 0.000 0.474 391 L N 0.988 122.181 121.223 -0.051 0.000 2.418 391 L HA 0.396 4.736 4.340 -0.000 0.000 0.218 391 L C 1.703 178.553 176.870 -0.033 0.000 1.125 391 L CA 0.599 55.414 54.840 -0.041 0.000 0.835 391 L CB -0.338 41.700 42.059 -0.035 0.000 0.953 391 L HN 0.412 nan 8.230 nan 0.000 0.454 392 A N 1.121 123.924 122.820 -0.029 0.000 2.376 392 A HA 0.433 4.753 4.320 -0.000 0.000 0.298 392 A C -1.822 175.757 177.584 -0.008 0.000 1.271 392 A CA -1.170 50.861 52.037 -0.011 0.000 0.926 392 A CB -0.567 18.427 19.000 -0.010 0.000 1.141 392 A HN 0.023 nan 8.150 nan 0.000 0.539 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.103 63.100 0.005 0.000 0.800 393 P CB 0.000 31.715 31.700 0.025 0.000 0.726