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 2j5q_1_A DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.712 174.700 0.021 0.000 1.109 22 T CA 0.000 62.118 62.100 0.030 0.000 1.349 22 T CB 0.000 68.893 68.868 0.042 0.000 0.612 23 K N 1.844 122.258 120.400 0.023 0.000 2.501 23 K HA 0.724 5.043 4.320 -0.002 0.000 0.252 23 K C -1.824 174.788 176.600 0.021 0.000 0.934 23 K CA -0.830 55.466 56.287 0.015 0.000 0.797 23 K CB 2.561 35.065 32.500 0.007 0.000 1.270 23 K HN 0.617 nan 8.250 nan 0.000 0.431 24 V N 2.017 121.943 119.914 0.020 0.000 2.680 24 V HA 0.443 4.562 4.120 -0.002 0.000 0.309 24 V C -0.566 175.549 176.094 0.034 0.000 1.052 24 V CA -0.725 61.592 62.300 0.029 0.000 0.908 24 V CB 1.977 33.821 31.823 0.036 0.000 1.001 24 V HN 0.823 nan 8.190 nan 0.000 0.431 25 S N 2.382 118.093 115.700 0.020 0.000 2.532 25 S HA 0.753 5.222 4.470 -0.002 0.000 0.301 25 S C -0.702 173.908 174.600 0.018 0.000 1.083 25 S CA -0.537 57.673 58.200 0.018 0.000 1.025 25 S CB 1.944 65.125 63.200 -0.032 0.000 1.056 25 S HN 0.466 nan 8.310 nan 0.000 0.494 26 V N 3.223 123.151 119.914 0.023 0.000 2.407 26 V HA 0.401 4.520 4.120 -0.002 0.000 0.291 26 V C -0.619 175.413 176.094 -0.104 0.000 1.018 26 V CA -0.663 61.601 62.300 -0.060 0.000 0.842 26 V CB 1.641 33.365 31.823 -0.165 0.000 0.996 26 V HN 0.660 nan 8.190 nan 0.000 0.426 27 V N 4.098 123.963 119.914 -0.081 0.000 2.333 27 V HA 0.842 4.961 4.120 -0.002 0.000 0.274 27 V C 0.655 176.704 176.094 -0.074 0.000 1.028 27 V CA 0.374 62.630 62.300 -0.074 0.000 0.851 27 V CB 0.883 32.718 31.823 0.021 0.000 1.000 27 V HN 1.237 nan 8.190 nan 0.000 0.456 28 G N 4.323 113.060 108.800 -0.105 0.000 2.992 28 G HA2 0.379 4.338 3.960 -0.002 0.000 0.677 28 G HA3 0.379 4.338 3.960 -0.002 0.000 0.677 28 G C 0.538 175.338 174.900 -0.168 0.000 1.191 28 G CA -0.269 44.770 45.100 -0.101 0.000 1.178 28 G HN 1.904 nan 8.290 nan 0.000 0.506 29 A N -0.492 122.227 122.820 -0.170 0.000 4.671 29 A HA -0.021 4.298 4.320 -0.002 0.000 0.248 29 A C 2.572 180.099 177.584 -0.094 0.000 0.610 29 A CA 3.211 55.188 52.037 -0.101 0.000 1.060 29 A CB -1.284 17.680 19.000 -0.060 0.000 1.015 29 A HN 2.669 nan 8.150 nan 0.000 0.567 30 G N -3.142 105.594 108.800 -0.107 0.000 2.616 30 G HA2 0.413 4.372 3.960 -0.002 0.000 0.268 30 G HA3 0.413 4.372 3.960 -0.002 0.000 0.268 30 G C 0.877 175.711 174.900 -0.110 0.000 1.213 30 G CA 0.674 45.719 45.100 -0.093 0.000 0.926 30 G HN 0.495 nan 8.290 nan 0.000 0.523 31 T N 0.000 114.491 114.554 -0.105 0.000 2.652 31 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 31 T C 2.563 177.176 174.700 -0.145 0.000 1.039 31 T CA 1.663 63.684 62.100 -0.131 0.000 1.153 31 T CB -0.257 68.527 68.868 -0.140 0.000 0.863 31 T HN 0.149 nan 8.240 nan 0.000 0.428 32 V N 1.047 120.883 119.914 -0.130 0.000 2.407 32 V HA 0.008 4.127 4.120 -0.002 0.000 0.245 32 V C 2.871 178.882 176.094 -0.138 0.000 1.041 32 V CA 1.737 63.960 62.300 -0.129 0.000 1.040 32 V CB -1.354 30.404 31.823 -0.109 0.000 0.671 32 V HN 0.598 nan 8.190 nan 0.000 0.455 33 G N 0.034 108.741 108.800 -0.154 0.000 2.446 33 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 33 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 33 G C 1.760 176.490 174.900 -0.283 0.000 1.168 33 G CA 1.206 46.180 45.100 -0.211 0.000 0.771 33 G HN 0.599 nan 8.290 nan 0.000 0.551 34 A N 0.896 123.571 122.820 -0.242 0.000 1.930 34 A HA 0.350 4.669 4.320 -0.002 0.000 0.217 34 A C 2.743 180.302 177.584 -0.042 0.000 1.175 34 A CA 2.164 54.072 52.037 -0.216 0.000 0.627 34 A CB -0.610 18.314 19.000 -0.127 0.000 0.815 34 A HN 0.808 nan 8.150 nan 0.000 0.443 35 A N -0.598 122.218 122.820 -0.007 0.000 2.016 35 A HA 0.371 4.690 4.320 -0.002 0.000 0.217 35 A C 2.343 180.025 177.584 0.163 0.000 1.162 35 A CA 1.488 53.609 52.037 0.140 0.000 0.662 35 A CB -0.627 18.426 19.000 0.087 0.000 0.812 35 A HN 0.861 nan 8.150 nan 0.000 0.450 36 A N -0.311 122.522 122.820 0.021 0.000 1.897 36 A HA 0.232 4.551 4.320 -0.002 0.000 0.215 36 A C 2.353 179.953 177.584 0.026 0.000 1.181 36 A CA 1.596 53.624 52.037 -0.016 0.000 0.620 36 A CB -1.255 17.675 19.000 -0.116 0.000 0.821 36 A HN 0.627 nan 8.150 nan 0.000 0.443 37 G N -1.329 107.476 108.800 0.009 0.000 2.418 37 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 37 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 37 G C 1.550 176.646 174.900 0.326 0.000 1.158 37 G CA 1.352 46.556 45.100 0.173 0.000 0.771 37 G HN 0.607 nan 8.290 nan 0.000 0.545 38 Y N 1.834 122.261 120.300 0.212 0.000 2.114 38 Y HA -0.100 4.449 4.550 -0.002 0.000 0.284 38 Y C 2.648 178.609 175.900 0.103 0.000 1.143 38 Y CA 1.979 60.181 58.100 0.171 0.000 1.135 38 Y CB -0.485 38.066 38.460 0.151 0.000 0.980 38 Y HN 0.127 nan 8.280 nan 0.000 0.499 39 N N 0.687 119.336 118.700 -0.084 0.000 2.149 39 N HA -0.220 4.519 4.740 -0.002 0.000 0.188 39 N C 1.951 177.361 175.510 -0.165 0.000 1.019 39 N CA 2.025 54.962 53.050 -0.188 0.000 0.857 39 N CB -0.295 38.209 38.487 0.027 0.000 0.997 39 N HN 0.471 nan 8.380 nan 0.000 0.426 40 I N 1.086 121.613 120.570 -0.071 0.000 2.252 40 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 40 I C 2.388 178.459 176.117 -0.076 0.000 1.102 40 I CA 0.891 62.160 61.300 -0.051 0.000 1.385 40 I CB -0.192 37.810 38.000 0.004 0.000 1.064 40 I HN 0.061 nan 8.210 nan 0.000 0.414 41 A N 0.399 123.173 122.820 -0.078 0.000 1.929 41 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 41 A C 2.209 179.707 177.584 -0.143 0.000 1.176 41 A CA 1.122 53.108 52.037 -0.086 0.000 0.628 41 A CB -0.726 18.242 19.000 -0.054 0.000 0.816 41 A HN 0.374 nan 8.150 nan 0.000 0.444 42 L N -0.181 120.875 121.223 -0.278 0.000 2.127 42 L HA -0.134 4.205 4.340 -0.002 0.000 0.211 42 L C 2.091 178.868 176.870 -0.156 0.000 1.089 42 L CA 1.652 56.321 54.840 -0.284 0.000 0.757 42 L CB -0.422 41.329 42.059 -0.514 0.000 0.899 42 L HN 0.226 nan 8.230 nan 0.000 0.434 43 R N -0.054 120.362 120.500 -0.139 0.000 2.280 43 R HA -0.075 4.264 4.340 -0.002 0.000 0.207 43 R C 0.309 176.569 176.300 -0.067 0.000 1.043 43 R CA 0.722 56.763 56.100 -0.098 0.000 1.006 43 R CB -1.263 28.971 30.300 -0.109 0.000 0.885 43 R HN 0.431 nan 8.270 nan 0.000 0.467 44 D N 0.410 120.776 120.400 -0.057 0.000 2.697 44 D HA -0.159 4.480 4.640 -0.002 0.000 0.238 44 D C 0.755 177.050 176.300 -0.009 0.000 1.152 44 D CA 0.748 54.734 54.000 -0.022 0.000 0.666 44 D CB -0.892 39.908 40.800 0.000 0.000 1.037 44 D HN 0.554 nan 8.370 nan 0.000 0.423 45 I N -3.798 116.742 120.570 -0.050 0.000 4.181 45 I HA 0.506 4.675 4.170 -0.002 0.000 0.331 45 I C 0.721 176.832 176.117 -0.009 0.000 1.312 45 I CA -0.098 61.154 61.300 -0.081 0.000 1.146 45 I CB 0.379 38.218 38.000 -0.268 0.000 1.074 45 I HN 0.184 nan 8.210 nan 0.000 0.402 46 A N 1.157 123.972 122.820 -0.008 0.000 2.401 46 A HA 0.455 4.774 4.320 -0.002 0.000 0.310 46 A C 0.015 177.601 177.584 0.003 0.000 1.075 46 A CA -0.478 51.563 52.037 0.007 0.000 0.746 46 A CB 1.332 20.332 19.000 0.001 0.000 1.277 46 A HN 0.118 nan 8.150 nan 0.000 0.425 47 D N 0.633 121.037 120.400 0.008 0.000 2.149 47 D HA -0.013 4.626 4.640 -0.002 0.000 0.201 47 D C -0.043 176.246 176.300 -0.017 0.000 0.972 47 D CA 1.539 55.538 54.000 -0.002 0.000 0.835 47 D CB 0.452 41.254 40.800 0.002 0.000 0.966 47 D HN 0.772 nan 8.370 nan 0.000 0.476 48 E N -0.563 119.626 120.200 -0.018 0.000 2.356 48 E HA 0.534 4.883 4.350 -0.002 0.000 0.275 48 E C -1.246 175.336 176.600 -0.031 0.000 0.904 48 E CA -0.687 55.692 56.400 -0.036 0.000 0.757 48 E CB 3.271 32.951 29.700 -0.034 0.000 1.232 48 E HN -0.288 nan 8.360 nan 0.000 0.442 49 V N 1.990 121.869 119.914 -0.058 0.000 2.525 49 V HA 0.325 4.444 4.120 -0.002 0.000 0.299 49 V C -0.734 175.329 176.094 -0.051 0.000 1.034 49 V CA -0.843 61.444 62.300 -0.021 0.000 0.863 49 V CB 1.808 33.635 31.823 0.005 0.000 0.999 49 V HN 0.487 nan 8.190 nan 0.000 0.423 50 V N 5.090 125.028 119.914 0.040 0.000 2.427 50 V HA 0.509 4.628 4.120 -0.002 0.000 0.286 50 V C -0.573 175.683 176.094 0.270 0.000 1.034 50 V CA -0.528 61.803 62.300 0.052 0.000 0.893 50 V CB 1.514 33.334 31.823 -0.004 0.000 0.982 50 V HN 0.596 nan 8.190 nan 0.000 0.452 51 F N 4.095 123.999 119.950 -0.077 0.000 2.404 51 F HA 0.634 5.161 4.527 -0.001 0.000 0.354 51 F C 0.152 175.882 175.800 -0.116 0.000 1.122 51 F CA -1.044 56.908 58.000 -0.080 0.000 1.080 51 F CB 1.574 40.539 39.000 -0.060 0.000 1.131 51 F HN 0.158 nan 8.300 nan 0.000 0.471 52 V N 3.978 123.873 119.914 -0.032 0.000 2.769 52 V HA 0.599 4.718 4.120 -0.002 0.000 0.312 52 V C -0.325 175.671 176.094 -0.162 0.000 1.061 52 V CA -0.483 61.719 62.300 -0.163 0.000 0.931 52 V CB 2.295 33.903 31.823 -0.360 0.000 1.010 52 V HN 0.732 nan 8.190 nan 0.000 0.433 53 D N 0.907 121.219 120.400 -0.148 0.000 4.832 53 D HA 0.069 4.708 4.640 -0.002 0.000 0.248 53 D C 0.849 177.115 176.300 -0.056 0.000 1.833 53 D CA 0.529 54.474 54.000 -0.091 0.000 1.062 53 D CB 0.278 41.036 40.800 -0.070 0.000 2.066 53 D HN 0.626 nan 8.370 nan 0.000 0.581 54 D N 0.279 120.684 120.400 0.008 0.000 6.171 54 D HA -0.271 4.368 4.640 -0.002 0.000 0.190 54 D C 0.475 176.776 176.300 0.001 0.000 2.062 54 D CA 2.257 56.260 54.000 0.005 0.000 0.578 54 D CB -0.242 40.561 40.800 0.006 0.000 0.441 54 D HN 0.185 nan 8.370 nan 0.000 1.042 55 K N -0.119 120.279 120.400 -0.002 0.000 2.397 55 K HA 0.119 4.438 4.320 -0.002 0.000 0.202 55 K C 1.465 178.062 176.600 -0.005 0.000 1.022 55 K CA 0.341 56.624 56.287 -0.007 0.000 1.141 55 K CB 0.317 32.808 32.500 -0.015 0.000 0.857 55 K HN 0.352 nan 8.250 nan 0.000 0.514 56 E N 1.930 122.129 120.200 -0.003 0.000 2.065 56 E HA -0.289 4.060 4.350 -0.002 0.000 0.201 56 E C 0.848 177.451 176.600 0.005 0.000 1.016 56 E CA 1.948 58.348 56.400 -0.001 0.000 0.818 56 E CB 0.115 29.815 29.700 -0.001 0.000 0.749 56 E HN 0.184 nan 8.360 nan 0.000 0.453 57 D N 0.366 120.769 120.400 0.005 0.000 2.116 57 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 57 D C 1.487 177.794 176.300 0.011 0.000 0.998 57 D CA 1.813 55.817 54.000 0.007 0.000 0.836 57 D CB -0.298 40.506 40.800 0.005 0.000 0.951 57 D HN 0.334 nan 8.370 nan 0.000 0.449 58 D N -0.959 119.446 120.400 0.008 0.000 2.104 58 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 58 D C 1.966 178.283 176.300 0.028 0.000 0.994 58 D CA 1.758 55.764 54.000 0.010 0.000 0.830 58 D CB -0.326 40.473 40.800 -0.003 0.000 0.959 58 D HN 0.156 nan 8.370 nan 0.000 0.452 59 T N 0.214 114.787 114.554 0.032 0.000 2.684 59 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 59 T C 2.214 176.982 174.700 0.113 0.000 1.036 59 T CA 0.814 62.964 62.100 0.082 0.000 1.148 59 T CB -0.572 68.329 68.868 0.056 0.000 0.863 59 T HN -0.023 nan 8.240 nan 0.000 0.436 60 V N 1.504 121.449 119.914 0.051 0.000 2.282 60 V HA -0.170 3.949 4.120 -0.002 0.000 0.249 60 V C 2.858 178.961 176.094 0.014 0.000 1.057 60 V CA 2.127 64.440 62.300 0.023 0.000 1.032 60 V CB -1.359 30.468 31.823 0.007 0.000 0.645 60 V HN 0.639 nan 8.190 nan 0.000 0.447 61 G N -1.532 107.281 108.800 0.022 0.000 2.402 61 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 61 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 61 G C 1.479 176.390 174.900 0.019 0.000 1.162 61 G CA 0.421 45.526 45.100 0.009 0.000 0.777 61 G HN 0.440 nan 8.290 nan 0.000 0.539 62 Q N 0.532 120.381 119.800 0.081 0.000 2.096 62 Q HA -0.075 4.264 4.340 -0.002 0.000 0.204 62 Q C 2.985 179.113 176.000 0.215 0.000 0.982 62 Q CA 1.499 57.400 55.803 0.164 0.000 0.850 62 Q CB -0.613 28.246 28.738 0.202 0.000 0.901 62 Q HN 0.454 nan 8.270 nan 0.000 0.422 63 A N 0.948 123.852 122.820 0.139 0.000 1.902 63 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 63 A C 2.331 179.788 177.584 -0.213 0.000 1.181 63 A CA 1.885 53.803 52.037 -0.200 0.000 0.623 63 A CB -0.655 18.181 19.000 -0.273 0.000 0.818 63 A HN 0.370 nan 8.150 nan 0.000 0.443 64 A N -0.151 122.558 122.820 -0.185 0.000 1.898 64 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 64 A C 1.846 179.042 177.584 -0.647 0.000 1.181 64 A CA 2.129 53.964 52.037 -0.337 0.000 0.620 64 A CB -0.657 18.204 19.000 -0.232 0.000 0.819 64 A HN 0.527 nan 8.150 nan 0.000 0.442 65 D N -1.106 119.077 120.400 -0.362 0.000 2.178 65 D HA -0.092 4.547 4.640 -0.002 0.000 0.202 65 D C 1.863 178.103 176.300 -0.100 0.000 0.974 65 D CA 1.800 55.649 54.000 -0.251 0.000 0.841 65 D CB -0.139 40.620 40.800 -0.067 0.000 0.953 65 D HN 0.334 nan 8.370 nan 0.000 0.478 66 T N -0.193 114.348 114.554 -0.020 0.000 2.821 66 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 66 T C 1.661 176.403 174.700 0.070 0.000 1.046 66 T CA 0.812 62.996 62.100 0.139 0.000 1.139 66 T CB -0.202 68.752 68.868 0.145 0.000 0.871 66 T HN 0.197 nan 8.240 nan 0.000 0.454 67 N N 0.897 119.555 118.700 -0.070 0.000 2.120 67 N HA -0.083 4.656 4.740 -0.002 0.000 0.188 67 N C 1.690 177.283 175.510 0.138 0.000 1.024 67 N CA 1.218 54.261 53.050 -0.010 0.000 0.852 67 N CB -0.364 38.093 38.487 -0.050 0.000 1.003 67 N HN 0.644 nan 8.380 nan 0.000 0.424 68 H N -0.483 118.624 119.070 0.062 0.000 2.357 68 H HA -0.013 4.542 4.556 -0.002 0.000 0.301 68 H C 2.119 177.518 175.328 0.118 0.000 1.082 68 H CA 0.787 56.882 56.048 0.077 0.000 1.342 68 H CB -0.133 29.663 29.762 0.058 0.000 1.389 68 H HN 0.264 nan 8.280 nan 0.000 0.511 69 G N 1.483 110.441 108.800 0.264 0.000 2.432 69 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 69 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 69 G C 1.573 176.642 174.900 0.283 0.000 1.135 69 G CA 1.132 46.402 45.100 0.283 0.000 0.767 69 G HN 0.577 nan 8.290 nan 0.000 0.550 70 I N -2.283 118.419 120.570 0.219 0.000 3.956 70 I HA 0.554 4.723 4.170 -0.002 0.000 0.333 70 I C 2.322 178.515 176.117 0.127 0.000 1.302 70 I CA 0.439 61.820 61.300 0.135 0.000 1.122 70 I CB 0.243 38.272 38.000 0.049 0.000 1.013 70 I HN 0.045 nan 8.210 nan 0.000 0.405 71 A N 1.555 124.473 122.820 0.163 0.000 1.958 71 A HA -0.228 4.091 4.320 -0.002 0.000 0.221 71 A C 1.809 179.415 177.584 0.037 0.000 1.178 71 A CA 1.823 53.918 52.037 0.096 0.000 0.642 71 A CB -1.016 18.045 19.000 0.102 0.000 0.816 71 A HN 0.630 nan 8.150 nan 0.000 0.453 72 Y N -0.400 119.915 120.300 0.025 0.000 2.482 72 Y HA 0.087 4.637 4.550 -0.000 0.000 0.270 72 Y C 1.249 177.155 175.900 0.009 0.000 1.152 72 Y CA 0.654 58.763 58.100 0.015 0.000 1.292 72 Y CB 0.428 38.896 38.460 0.015 0.000 1.070 72 Y HN 0.412 nan 8.280 nan 0.000 0.528 73 D N -2.226 118.253 120.400 0.132 0.000 2.480 73 D HA 0.120 4.759 4.640 -0.002 0.000 0.243 73 D C 0.233 176.550 176.300 0.028 0.000 1.120 73 D CA 0.349 54.391 54.000 0.070 0.000 0.835 73 D CB 0.793 41.628 40.800 0.057 0.000 1.204 73 D HN 0.056 nan 8.370 nan 0.000 0.513 74 S N -0.080 115.632 115.700 0.019 0.000 2.564 74 S HA 0.283 4.752 4.470 -0.002 0.000 0.274 74 S C -0.259 174.337 174.600 -0.007 0.000 1.124 74 S CA -0.541 57.658 58.200 -0.001 0.000 0.869 74 S CB 1.642 64.830 63.200 -0.021 0.000 1.105 74 S HN -0.224 nan 8.310 nan 0.000 0.472 75 N N 1.412 120.107 118.700 -0.009 0.000 2.353 75 N HA 0.111 4.850 4.740 -0.002 0.000 0.185 75 N C -0.145 175.353 175.510 -0.020 0.000 1.098 75 N CA 0.285 53.327 53.050 -0.014 0.000 0.872 75 N CB 0.078 38.559 38.487 -0.009 0.000 0.970 75 N HN 0.616 nan 8.380 nan 0.000 0.467 76 T N 1.990 116.530 114.554 -0.024 0.000 2.866 76 T HA 0.025 4.374 4.350 -0.002 0.000 0.293 76 T C 0.685 175.355 174.700 -0.050 0.000 1.005 76 T CA 0.388 62.467 62.100 -0.035 0.000 1.162 76 T CB 0.617 69.459 68.868 -0.043 0.000 0.968 76 T HN 0.007 nan 8.240 nan 0.000 0.530 77 R N 2.384 122.849 120.500 -0.057 0.000 2.255 77 R HA 0.496 4.835 4.340 -0.002 0.000 0.326 77 R C -0.731 175.497 176.300 -0.120 0.000 0.986 77 R CA -0.605 55.450 56.100 -0.075 0.000 0.847 77 R CB 1.192 31.457 30.300 -0.059 0.000 1.111 77 R HN 0.372 nan 8.270 nan 0.000 0.452 78 V N 4.452 124.261 119.914 -0.176 0.000 2.547 78 V HA 0.574 4.693 4.120 -0.002 0.000 0.299 78 V C 0.023 175.933 176.094 -0.306 0.000 1.040 78 V CA -0.707 61.401 62.300 -0.319 0.000 0.913 78 V CB 1.546 33.093 31.823 -0.459 0.000 0.992 78 V HN 0.843 nan 8.190 nan 0.000 0.449 79 R N 2.591 122.890 120.500 -0.335 0.000 2.663 79 R HA 0.532 4.871 4.340 -0.002 0.000 0.267 79 R C -1.324 174.876 176.300 -0.166 0.000 1.038 79 R CA -0.860 55.111 56.100 -0.216 0.000 0.886 79 R CB 1.708 31.933 30.300 -0.126 0.000 1.249 79 R HN 0.540 nan 8.270 nan 0.000 0.463 80 Q N 1.390 121.140 119.800 -0.084 0.000 2.260 80 Q HA 0.610 4.949 4.340 -0.002 0.000 0.242 80 Q C -0.891 175.093 176.000 -0.027 0.000 0.932 80 Q CA 0.183 55.984 55.803 -0.002 0.000 0.891 80 Q CB 1.763 30.511 28.738 0.016 0.000 1.222 80 Q HN 0.877 nan 8.270 nan 0.000 0.453 85 Y N 1.113 121.400 120.300 -0.021 0.000 2.421 85 Y HA -0.024 4.525 4.550 -0.002 0.000 0.292 85 Y C 2.979 178.767 175.900 -0.187 0.000 1.136 85 Y CA 1.809 59.909 58.100 -0.001 0.000 1.255 85 Y CB 0.317 38.851 38.460 0.124 0.000 0.991 85 Y HN 0.562 nan 8.280 nan 0.000 0.552 86 E N -0.211 119.812 120.200 -0.296 0.000 2.274 86 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 86 E C 0.735 177.111 176.600 -0.373 0.000 0.996 86 E CA 1.238 57.128 56.400 -0.850 0.000 0.840 86 E CB -0.494 28.878 29.700 -0.547 0.000 0.772 86 E HN 0.530 nan 8.360 nan 0.000 0.491 87 D N 1.467 121.751 120.400 -0.194 0.000 2.348 87 D HA -0.064 4.575 4.640 -0.002 0.000 0.216 87 D C 1.351 177.598 176.300 -0.087 0.000 0.970 87 D CA 1.562 55.491 54.000 -0.119 0.000 0.889 87 D CB 0.047 40.792 40.800 -0.092 0.000 0.912 87 D HN 0.415 nan 8.370 nan 0.000 0.524 88 T N -1.600 112.907 114.554 -0.078 0.000 3.129 88 T HA 0.301 4.650 4.350 -0.002 0.000 0.251 88 T C 0.930 175.616 174.700 -0.024 0.000 1.117 88 T CA -0.358 61.717 62.100 -0.042 0.000 1.034 88 T CB 0.066 68.924 68.868 -0.017 0.000 0.968 88 T HN 0.033 nan 8.240 nan 0.000 0.526 89 A N 0.776 123.584 122.820 -0.021 0.000 2.548 89 A HA 0.497 4.816 4.320 -0.002 0.000 0.247 89 A C 1.660 179.256 177.584 0.020 0.000 1.067 89 A CA 0.262 52.314 52.037 0.025 0.000 0.757 89 A CB -1.174 17.834 19.000 0.013 0.000 0.996 89 A HN 1.564 nan 8.150 nan 0.000 0.504 90 G N 2.196 111.021 108.800 0.041 0.000 2.137 90 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.237 90 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.237 90 G C 0.389 175.310 174.900 0.035 0.000 1.002 90 G CA 0.313 45.438 45.100 0.042 0.000 0.702 90 G HN 1.129 nan 8.290 nan 0.000 0.515 91 S N 0.153 115.864 115.700 0.018 0.000 2.564 91 S HA 0.356 4.825 4.470 -0.002 0.000 0.278 91 S C 1.075 175.716 174.600 0.067 0.000 1.333 91 S CA -0.139 58.068 58.200 0.011 0.000 1.048 91 S CB 1.093 64.258 63.200 -0.058 0.000 0.900 91 S HN 0.308 nan 8.310 nan 0.000 0.505 92 D N 1.115 121.558 120.400 0.071 0.000 2.201 92 D HA 0.088 4.727 4.640 -0.002 0.000 0.209 92 D C 0.140 176.519 176.300 0.132 0.000 0.961 92 D CA 1.034 55.094 54.000 0.099 0.000 0.861 92 D CB 0.355 41.198 40.800 0.071 0.000 0.997 92 D HN 0.246 nan 8.370 nan 0.000 0.486 93 V N 1.257 121.231 119.914 0.100 0.000 2.709 93 V HA 0.353 4.472 4.120 -0.002 0.000 0.308 93 V C -0.370 175.771 176.094 0.078 0.000 1.062 93 V CA -0.772 61.596 62.300 0.113 0.000 0.901 93 V CB 2.871 34.740 31.823 0.077 0.000 1.003 93 V HN -0.229 nan 8.190 nan 0.000 0.425 94 V N 4.566 124.545 119.914 0.108 0.000 2.487 94 V HA 0.483 4.602 4.120 -0.002 0.000 0.298 94 V C -0.362 175.771 176.094 0.064 0.000 1.028 94 V CA -0.699 61.626 62.300 0.042 0.000 0.860 94 V CB 1.957 33.744 31.823 -0.060 0.000 0.991 94 V HN 0.592 nan 8.190 nan 0.000 0.427 95 V N 6.355 126.284 119.914 0.025 0.000 2.364 95 V HA 0.473 4.592 4.120 -0.002 0.000 0.272 95 V C -0.054 176.042 176.094 0.003 0.000 1.036 95 V CA -0.258 62.046 62.300 0.007 0.000 0.880 95 V CB 1.331 33.134 31.823 -0.033 0.000 0.991 95 V HN 0.673 nan 8.190 nan 0.000 0.460 96 I N 4.997 125.584 120.570 0.027 0.000 2.355 96 I HA 0.365 4.534 4.170 -0.002 0.000 0.288 96 I C 0.944 177.072 176.117 0.017 0.000 0.999 96 I CA -0.109 61.213 61.300 0.036 0.000 1.163 96 I CB 1.919 39.965 38.000 0.078 0.000 1.316 96 I HN 0.775 nan 8.210 nan 0.000 0.454 97 T N 1.291 115.840 114.554 -0.008 0.000 3.016 97 T HA 0.360 4.709 4.350 -0.002 0.000 0.271 97 T C 0.704 175.401 174.700 -0.006 0.000 0.968 97 T CA -0.168 61.921 62.100 -0.017 0.000 0.891 97 T CB 0.373 69.202 68.868 -0.065 0.000 1.149 97 T HN 0.499 nan 8.240 nan 0.000 0.524 98 A N 0.573 123.397 122.820 0.006 0.000 2.448 98 A HA 0.691 5.010 4.320 -0.002 0.000 0.239 98 A C 0.879 178.479 177.584 0.027 0.000 1.080 98 A CA 0.394 52.440 52.037 0.014 0.000 0.779 98 A CB -0.574 18.447 19.000 0.035 0.000 1.026 98 A HN 1.499 nan 8.150 nan 0.000 0.499 99 G N -0.660 108.153 108.800 0.021 0.000 2.358 99 G HA2 0.468 4.427 3.960 -0.002 0.000 0.303 99 G HA3 0.468 4.427 3.960 -0.002 0.000 0.303 99 G C -0.721 174.187 174.900 0.014 0.000 1.537 99 G CA -0.372 44.742 45.100 0.024 0.000 0.928 99 G HN 1.503 nan 8.290 nan 0.000 0.656 100 I N 0.253 120.832 120.570 0.014 0.000 2.325 100 I HA 0.534 4.703 4.170 -0.002 0.000 0.291 100 I C -1.927 174.192 176.117 0.004 0.000 1.019 100 I CA -2.076 59.228 61.300 0.007 0.000 1.302 100 I CB 1.335 39.338 38.000 0.006 0.000 1.401 100 I HN 0.234 nan 8.210 nan 0.000 0.485 101 P HA 0.122 nan 4.420 nan 0.000 0.271 101 P C -0.562 176.735 177.300 -0.005 0.000 1.218 101 P CA -0.416 62.682 63.100 -0.003 0.000 0.780 101 P CB 0.866 32.562 31.700 -0.008 0.000 0.901 102 R N 1.324 121.821 120.500 -0.006 0.000 2.537 102 R HA 0.118 4.457 4.340 -0.002 0.000 0.280 102 R C 0.782 177.077 176.300 -0.009 0.000 1.058 102 R CA 0.044 56.139 56.100 -0.008 0.000 1.057 102 R CB 0.474 30.768 30.300 -0.010 0.000 0.973 102 R HN 0.540 nan 8.270 nan 0.000 0.438 106 G N 0.715 109.509 108.800 -0.010 0.000 2.176 106 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 106 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 106 G C 0.076 174.969 174.900 -0.012 0.000 0.979 106 G CA 0.649 45.742 45.100 -0.011 0.000 0.641 106 G HN 0.956 nan 8.290 nan 0.000 0.530 107 Q N 1.588 121.380 119.800 -0.013 0.000 2.278 107 Q HA 0.552 4.891 4.340 -0.002 0.000 0.257 107 Q C 0.977 176.967 176.000 -0.017 0.000 0.928 107 Q CA 0.106 55.900 55.803 -0.015 0.000 0.932 107 Q CB 0.754 29.483 28.738 -0.014 0.000 1.221 107 Q HN 0.529 nan 8.270 nan 0.000 0.434 108 T N 0.736 115.278 114.554 -0.019 0.000 2.856 108 T HA 0.081 4.430 4.350 -0.002 0.000 0.306 108 T C 0.983 175.670 174.700 -0.022 0.000 1.062 108 T CA -0.342 61.745 62.100 -0.021 0.000 1.083 108 T CB 1.156 70.011 68.868 -0.022 0.000 0.984 108 T HN 0.865 nan 8.240 nan 0.000 0.542 109 R N 0.857 121.344 120.500 -0.023 0.000 2.073 109 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 109 R C 2.453 178.740 176.300 -0.023 0.000 1.134 109 R CA 1.952 58.039 56.100 -0.022 0.000 0.952 109 R CB -0.618 29.667 30.300 -0.024 0.000 0.850 109 R HN 0.913 nan 8.270 nan 0.000 0.433 110 I N -1.551 119.004 120.570 -0.026 0.000 2.567 110 I HA -0.160 4.009 4.170 -0.002 0.000 0.257 110 I C 1.421 177.513 176.117 -0.041 0.000 1.184 110 I CA 1.828 63.108 61.300 -0.034 0.000 1.451 110 I CB -0.461 37.517 38.000 -0.038 0.000 1.089 110 I HN 0.124 nan 8.210 nan 0.000 0.441 111 D N 1.298 121.677 120.400 -0.034 0.000 2.123 111 D HA -0.162 4.477 4.640 -0.002 0.000 0.200 111 D C 2.038 178.319 176.300 -0.033 0.000 0.976 111 D CA 0.869 54.847 54.000 -0.035 0.000 0.831 111 D CB 0.058 40.841 40.800 -0.028 0.000 0.974 111 D HN 0.316 nan 8.370 nan 0.000 0.469 112 L N 0.383 121.591 121.223 -0.025 0.000 2.083 112 L HA 0.008 4.347 4.340 -0.002 0.000 0.209 112 L C 2.082 178.939 176.870 -0.021 0.000 1.083 112 L CA 1.898 56.727 54.840 -0.018 0.000 0.752 112 L CB -0.807 41.245 42.059 -0.011 0.000 0.899 112 L HN 0.077 nan 8.230 nan 0.000 0.433 113 A N -0.741 122.062 122.820 -0.028 0.000 1.933 113 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 113 A C 2.325 179.864 177.584 -0.076 0.000 1.175 113 A CA 1.433 53.448 52.037 -0.036 0.000 0.628 113 A CB -1.458 17.522 19.000 -0.033 0.000 0.814 113 A HN 0.511 nan 8.150 nan 0.000 0.444 114 G N -0.341 108.410 108.800 -0.082 0.000 2.422 114 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.218 114 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.218 114 G C 1.072 175.928 174.900 -0.073 0.000 1.140 114 G CA 1.149 46.187 45.100 -0.102 0.000 0.775 114 G HN 0.459 nan 8.290 nan 0.000 0.545 115 D N 0.684 121.057 120.400 -0.045 0.000 2.149 115 D HA -0.053 4.586 4.640 -0.002 0.000 0.201 115 D C 2.112 178.403 176.300 -0.014 0.000 0.972 115 D CA 0.592 54.576 54.000 -0.026 0.000 0.835 115 D CB -0.146 40.644 40.800 -0.016 0.000 0.966 115 D HN 0.195 nan 8.370 nan 0.000 0.476 116 N N 0.372 119.065 118.700 -0.011 0.000 2.424 116 N HA 0.052 4.791 4.740 -0.002 0.000 0.178 116 N C 1.648 177.176 175.510 0.031 0.000 1.060 116 N CA 0.391 53.450 53.050 0.015 0.000 0.901 116 N CB 0.343 38.846 38.487 0.026 0.000 0.979 116 N HN 0.043 nan 8.380 nan 0.000 0.451 117 A N 2.517 125.320 122.820 -0.028 0.000 1.908 117 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 117 A C -0.186 177.483 177.584 0.141 0.000 1.181 117 A CA 1.382 53.386 52.037 -0.054 0.000 0.627 117 A CB -1.284 17.423 19.000 -0.489 0.000 0.818 117 A HN 0.236 nan 8.150 nan 0.000 0.445 118 P HA -0.038 nan 4.420 nan 0.000 0.220 118 P C 1.575 178.921 177.300 0.076 0.000 1.152 118 P CA 0.729 63.883 63.100 0.090 0.000 0.812 118 P CB -0.115 31.610 31.700 0.041 0.000 0.792 119 I N -0.740 119.868 120.570 0.064 0.000 2.226 119 I HA -0.213 3.957 4.170 -0.002 0.000 0.245 119 I C 2.617 178.778 176.117 0.072 0.000 1.100 119 I CA 1.351 62.686 61.300 0.058 0.000 1.374 119 I CB -0.538 37.493 38.000 0.051 0.000 1.057 119 I HN -0.120 nan 8.210 nan 0.000 0.413 120 M N 0.036 119.698 119.600 0.103 0.000 2.086 120 M HA -0.181 4.299 4.480 -0.002 0.000 0.261 120 M C 2.173 178.523 176.300 0.082 0.000 1.067 120 M CA 1.686 57.053 55.300 0.111 0.000 1.116 120 M CB -1.173 31.524 32.600 0.162 0.000 1.348 120 M HN 0.252 nan 8.290 nan 0.000 0.407 121 E N 0.262 120.517 120.200 0.092 0.000 2.070 121 E HA -0.263 4.086 4.350 -0.002 0.000 0.197 121 E C 1.671 178.267 176.600 -0.006 0.000 1.004 121 E CA 1.843 58.257 56.400 0.022 0.000 0.805 121 E CB -0.309 29.413 29.700 0.037 0.000 0.744 121 E HN 0.491 nan 8.360 nan 0.000 0.451 122 D N 0.551 120.951 120.400 -0.000 0.000 2.144 122 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 122 D C 1.918 178.158 176.300 -0.099 0.000 0.984 122 D CA 0.802 54.776 54.000 -0.043 0.000 0.834 122 D CB -0.077 40.709 40.800 -0.023 0.000 0.955 122 D HN 0.103 nan 8.370 nan 0.000 0.465 123 I N 0.075 120.619 120.570 -0.044 0.000 2.179 123 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 123 I C 2.593 178.664 176.117 -0.076 0.000 1.088 123 I CA 1.041 62.308 61.300 -0.054 0.000 1.357 123 I CB -0.322 37.737 38.000 0.098 0.000 1.051 123 I HN 0.158 nan 8.210 nan 0.000 0.409 124 Q N 0.084 119.887 119.800 0.005 0.000 2.096 124 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 124 Q C 2.359 178.356 176.000 -0.005 0.000 0.982 124 Q CA 2.117 57.951 55.803 0.052 0.000 0.850 124 Q CB -0.049 28.720 28.738 0.052 0.000 0.901 124 Q HN 0.380 nan 8.270 nan 0.000 0.422 125 S N -0.655 115.005 115.700 -0.067 0.000 2.368 125 S HA -0.148 4.321 4.470 -0.002 0.000 0.225 125 S C 2.006 176.510 174.600 -0.160 0.000 1.030 125 S CA 1.625 59.769 58.200 -0.095 0.000 0.999 125 S CB -0.182 62.961 63.200 -0.095 0.000 0.844 125 S HN 0.416 nan 8.310 nan 0.000 0.459 126 S N 1.424 116.949 115.700 -0.291 0.000 2.356 126 S HA 0.038 4.507 4.470 -0.002 0.000 0.223 126 S C 1.808 176.253 174.600 -0.258 0.000 1.032 126 S CA 1.399 59.322 58.200 -0.462 0.000 1.005 126 S CB -0.506 61.959 63.200 -1.226 0.000 0.867 126 S HN 0.468 nan 8.310 nan 0.000 0.449 127 L N 1.400 122.531 121.223 -0.154 0.000 2.083 127 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 127 L C 2.041 178.927 176.870 0.028 0.000 1.083 127 L CA 1.049 55.891 54.840 0.002 0.000 0.752 127 L CB -0.694 41.316 42.059 -0.082 0.000 0.899 127 L HN 0.179 nan 8.230 nan 0.000 0.433 128 D N -0.159 120.278 120.400 0.062 0.000 2.218 128 D HA -0.216 4.423 4.640 -0.002 0.000 0.204 128 D C 2.034 178.319 176.300 -0.024 0.000 0.976 128 D CA 0.934 54.990 54.000 0.094 0.000 0.853 128 D CB -0.019 40.814 40.800 0.055 0.000 0.939 128 D HN 0.388 nan 8.370 nan 0.000 0.481 129 E N -0.291 119.808 120.200 -0.169 0.000 2.153 129 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 129 E C 0.835 177.201 176.600 -0.391 0.000 0.988 129 E CA 0.857 57.048 56.400 -0.347 0.000 0.811 129 E CB 0.183 29.538 29.700 -0.576 0.000 0.746 129 E HN 0.441 nan 8.360 nan 0.000 0.466 130 H N -0.951 118.137 119.070 0.029 0.000 2.672 130 H HA 0.329 4.884 4.556 -0.001 0.000 0.277 130 H C 0.153 175.504 175.328 0.038 0.000 1.074 130 H CA -0.160 55.907 56.048 0.032 0.000 1.173 130 H CB 0.477 30.259 29.762 0.034 0.000 1.558 130 H HN 0.059 nan 8.280 nan 0.000 0.539 131 N N 1.004 119.789 118.700 0.143 0.000 3.229 131 N HA 0.031 4.770 4.740 -0.002 0.000 0.315 131 N C -0.885 174.754 175.510 0.215 0.000 1.520 131 N CA -0.503 52.652 53.050 0.175 0.000 0.769 131 N CB 1.993 40.564 38.487 0.140 0.000 1.766 131 N HN 0.132 nan 8.380 nan 0.000 0.618 132 D N -0.177 120.301 120.400 0.131 0.000 2.264 132 D HA 0.330 4.969 4.640 -0.002 0.000 0.249 132 D C -0.713 175.652 176.300 0.109 0.000 1.070 132 D CA 0.232 54.233 54.000 0.001 0.000 0.912 132 D CB 0.766 41.538 40.800 -0.047 0.000 1.193 132 D HN 0.495 nan 8.370 nan 0.000 0.427 133 Y N -1.916 118.402 120.300 0.031 0.000 2.725 133 Y HA 0.571 5.120 4.550 -0.002 0.000 0.333 133 Y C -1.269 174.651 175.900 0.034 0.000 1.242 133 Y CA -1.521 56.600 58.100 0.034 0.000 1.059 133 Y CB 0.768 39.254 38.460 0.043 0.000 1.306 133 Y HN 0.214 nan 8.280 nan 0.000 0.454 134 I N 2.677 123.380 120.570 0.222 0.000 2.336 134 I HA 0.505 4.674 4.170 -0.002 0.000 0.292 134 I C -0.337 175.933 176.117 0.256 0.000 0.991 134 I CA -0.577 60.800 61.300 0.129 0.000 1.227 134 I CB 1.769 39.823 38.000 0.090 0.000 1.366 134 I HN 0.710 nan 8.210 nan 0.000 0.466 135 S N 7.234 123.049 115.700 0.193 0.000 2.509 135 S HA 0.675 5.144 4.470 -0.002 0.000 0.297 135 S C -0.722 173.953 174.600 0.124 0.000 1.118 135 S CA -0.815 57.517 58.200 0.220 0.000 1.074 135 S CB 1.784 65.142 63.200 0.263 0.000 1.038 135 S HN 0.578 nan 8.310 nan 0.000 0.498 136 L N 2.944 124.232 121.223 0.109 0.000 2.388 136 L HA 0.421 4.760 4.340 -0.002 0.000 0.267 136 L C -0.767 176.155 176.870 0.087 0.000 0.995 136 L CA -0.210 54.684 54.840 0.089 0.000 0.864 136 L CB 1.618 43.718 42.059 0.069 0.000 1.216 136 L HN 0.845 nan 8.230 nan 0.000 0.430 137 T N 0.690 115.306 114.554 0.103 0.000 2.837 137 T HA 0.273 4.622 4.350 -0.002 0.000 0.285 137 T C 1.010 175.787 174.700 0.129 0.000 0.984 137 T CA -0.301 61.860 62.100 0.101 0.000 1.049 137 T CB 1.550 70.480 68.868 0.102 0.000 0.947 137 T HN 0.717 nan 8.240 nan 0.000 0.472 138 T N -1.259 113.356 114.554 0.101 0.000 2.971 138 T HA 0.153 4.502 4.350 -0.002 0.000 0.252 138 T C 0.895 175.666 174.700 0.118 0.000 1.022 138 T CA -0.342 61.839 62.100 0.135 0.000 0.980 138 T CB 0.102 69.000 68.868 0.050 0.000 1.044 138 T HN 0.383 nan 8.240 nan 0.000 0.501 139 S N 3.607 119.360 115.700 0.088 0.000 2.626 139 S HA 0.100 4.570 4.470 -0.002 0.000 0.303 139 S C 0.155 174.812 174.600 0.096 0.000 1.256 139 S CA -0.228 58.019 58.200 0.079 0.000 1.069 139 S CB -0.223 63.021 63.200 0.073 0.000 0.807 139 S HN 0.708 nan 8.310 nan 0.000 0.500 140 N N 3.515 122.265 118.700 0.085 0.000 2.518 140 N HA 0.319 5.058 4.740 -0.002 0.000 0.283 140 N C -2.605 172.938 175.510 0.055 0.000 1.119 140 N CA -1.828 51.272 53.050 0.083 0.000 0.983 140 N CB 0.682 39.212 38.487 0.072 0.000 1.139 140 N HN 0.216 nan 8.380 nan 0.000 0.465 141 P HA 0.037 nan 4.420 nan 0.000 0.284 141 P C 1.139 178.495 177.300 0.092 0.000 1.343 141 P CA -0.445 62.692 63.100 0.061 0.000 0.826 141 P CB 0.812 32.532 31.700 0.033 0.000 0.956 142 V N 1.732 121.723 119.914 0.128 0.000 2.250 142 V HA -0.306 3.813 4.120 -0.002 0.000 0.250 142 V C 1.785 177.941 176.094 0.102 0.000 1.060 142 V CA 2.014 64.389 62.300 0.126 0.000 1.030 142 V CB -1.522 30.388 31.823 0.144 0.000 0.643 142 V HN 0.323 nan 8.190 nan 0.000 0.445 143 D N 0.431 120.889 120.400 0.097 0.000 2.133 143 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 143 D C 2.193 178.548 176.300 0.092 0.000 0.997 143 D CA 2.194 56.241 54.000 0.078 0.000 0.840 143 D CB -0.098 40.755 40.800 0.089 0.000 0.947 143 D HN 0.488 nan 8.370 nan 0.000 0.452 144 L N 0.221 121.515 121.223 0.119 0.000 2.162 144 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 144 L C 2.627 179.625 176.870 0.214 0.000 1.086 144 L CA 0.258 55.209 54.840 0.185 0.000 0.778 144 L CB -0.169 41.985 42.059 0.160 0.000 0.928 144 L HN 0.004 nan 8.230 nan 0.000 0.446 145 L N -0.175 121.143 121.223 0.158 0.000 2.056 145 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 145 L C 2.289 179.269 176.870 0.183 0.000 1.078 145 L CA 1.467 56.411 54.840 0.174 0.000 0.749 145 L CB -0.584 41.551 42.059 0.127 0.000 0.901 145 L HN 0.362 nan 8.230 nan 0.000 0.433 146 N N 0.496 119.275 118.700 0.131 0.000 2.166 146 N HA -0.239 4.500 4.740 -0.002 0.000 0.186 146 N C 1.997 177.569 175.510 0.104 0.000 1.019 146 N CA 1.230 54.342 53.050 0.103 0.000 0.856 146 N CB -0.049 38.475 38.487 0.060 0.000 0.993 146 N HN 0.094 nan 8.380 nan 0.000 0.426 147 R N -1.118 119.433 120.500 0.087 0.000 2.092 147 R HA -0.178 4.161 4.340 -0.002 0.000 0.231 147 R C 2.044 178.409 176.300 0.108 0.000 1.119 147 R CA 1.423 57.535 56.100 0.020 0.000 0.970 147 R CB -0.457 29.747 30.300 -0.159 0.000 0.864 147 R HN 0.409 nan 8.270 nan 0.000 0.440 148 H N 0.669 119.842 119.070 0.171 0.000 2.319 148 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 148 H C 1.921 177.331 175.328 0.136 0.000 1.092 148 H CA 2.135 58.349 56.048 0.277 0.000 1.302 148 H CB -0.324 29.606 29.762 0.281 0.000 1.373 148 H HN 0.164 nan 8.280 nan 0.000 0.497 149 L N -0.827 120.460 121.223 0.107 0.000 2.079 149 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 149 L C 2.279 179.139 176.870 -0.016 0.000 1.081 149 L CA 1.668 56.516 54.840 0.013 0.000 0.752 149 L CB -0.592 41.516 42.059 0.081 0.000 0.896 149 L HN 0.360 nan 8.230 nan 0.000 0.433 150 Y N 0.715 120.975 120.300 -0.067 0.000 2.163 150 Y HA -0.207 4.342 4.550 -0.002 0.000 0.288 150 Y C 2.567 178.407 175.900 -0.099 0.000 1.136 150 Y CA 1.482 59.528 58.100 -0.090 0.000 1.147 150 Y CB -0.095 38.304 38.460 -0.102 0.000 0.987 150 Y HN 0.107 nan 8.280 nan 0.000 0.509 151 E N 0.653 120.656 120.200 -0.328 0.000 2.038 151 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 151 E C 2.431 178.835 176.600 -0.327 0.000 1.000 151 E CA 1.394 57.580 56.400 -0.356 0.000 0.803 151 E CB -0.922 28.763 29.700 -0.024 0.000 0.750 151 E HN 0.567 nan 8.360 nan 0.000 0.448 152 A N 1.725 124.364 122.820 -0.303 0.000 1.969 152 A HA 0.040 4.359 4.320 -0.002 0.000 0.218 152 A C 1.635 179.083 177.584 -0.228 0.000 1.169 152 A CA 1.346 53.216 52.037 -0.278 0.000 0.635 152 A CB -0.741 18.023 19.000 -0.394 0.000 0.810 152 A HN 0.239 nan 8.150 nan 0.000 0.445 153 G N -1.490 107.163 108.800 -0.245 0.000 2.535 153 G HA2 0.396 4.355 3.960 -0.002 0.000 0.282 153 G HA3 0.396 4.355 3.960 -0.002 0.000 0.282 153 G C -0.186 174.579 174.900 -0.224 0.000 1.350 153 G CA 0.084 45.068 45.100 -0.193 0.000 1.039 153 G HN 0.210 nan 8.290 nan 0.000 0.509 154 D N -0.883 119.419 120.400 -0.163 0.000 2.513 154 D HA 0.112 4.751 4.640 -0.002 0.000 0.222 154 D C 0.719 176.952 176.300 -0.111 0.000 1.210 154 D CA -0.052 53.864 54.000 -0.142 0.000 0.825 154 D CB 0.997 41.739 40.800 -0.098 0.000 1.037 154 D HN 0.205 nan 8.370 nan 0.000 0.506 155 R N 0.625 121.057 120.500 -0.112 0.000 2.528 155 R HA 0.405 4.744 4.340 -0.002 0.000 0.271 155 R C 0.243 176.570 176.300 0.044 0.000 1.056 155 R CA -0.263 55.792 56.100 -0.076 0.000 1.117 155 R CB 1.206 31.411 30.300 -0.159 0.000 1.085 155 R HN -0.164 nan 8.270 nan 0.000 0.530 156 S N 1.269 116.995 115.700 0.042 0.000 2.565 156 S HA 0.039 4.508 4.470 -0.002 0.000 0.276 156 S C 1.359 175.996 174.600 0.063 0.000 1.326 156 S CA -0.579 57.678 58.200 0.096 0.000 1.045 156 S CB 1.147 64.359 63.200 0.020 0.000 0.918 156 S HN 0.639 nan 8.310 nan 0.000 0.505 157 R N 2.025 122.504 120.500 -0.035 0.000 2.154 157 R HA -0.223 4.116 4.340 -0.002 0.000 0.248 157 R C 0.913 177.112 176.300 -0.168 0.000 1.155 157 R CA 1.900 57.826 56.100 -0.290 0.000 0.979 157 R CB -0.514 29.456 30.300 -0.550 0.000 0.869 157 R HN 0.476 nan 8.270 nan 0.000 0.452 158 E N 0.769 120.904 120.200 -0.108 0.000 2.160 158 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 158 E C 2.137 178.700 176.600 -0.062 0.000 0.991 158 E CA 1.685 58.036 56.400 -0.082 0.000 0.810 158 E CB -0.117 29.550 29.700 -0.056 0.000 0.742 158 E HN 0.374 nan 8.360 nan 0.000 0.466 159 Q N -0.616 119.151 119.800 -0.054 0.000 2.398 159 Q HA 0.120 4.459 4.340 -0.002 0.000 0.204 159 Q C 0.411 176.388 176.000 -0.038 0.000 0.932 159 Q CA 0.394 56.168 55.803 -0.049 0.000 0.916 159 Q CB 0.548 29.236 28.738 -0.084 0.000 1.024 159 Q HN 0.125 nan 8.270 nan 0.000 0.504 160 V N 2.221 122.117 119.914 -0.030 0.000 2.288 160 V HA 0.403 4.522 4.120 -0.002 0.000 0.266 160 V C -0.231 175.850 176.094 -0.020 0.000 1.048 160 V CA -0.255 62.047 62.300 0.003 0.000 0.842 160 V CB 0.320 32.183 31.823 0.066 0.000 1.064 160 V HN 0.354 nan 8.190 nan 0.000 0.472 161 I N 3.516 124.088 120.570 0.004 0.000 2.404 161 I HA 0.644 4.813 4.170 -0.002 0.000 0.293 161 I C 0.848 176.979 176.117 0.023 0.000 0.992 161 I CA -0.410 60.886 61.300 -0.007 0.000 1.149 161 I CB 1.888 39.888 38.000 -0.000 0.000 1.315 161 I HN 0.594 nan 8.210 nan 0.000 0.446 162 G N 5.180 113.978 108.800 -0.004 0.000 2.332 162 G HA2 0.483 4.442 3.960 -0.002 0.000 0.310 162 G HA3 0.483 4.442 3.960 -0.002 0.000 0.310 162 G C -1.211 173.697 174.900 0.012 0.000 1.123 162 G CA -0.318 44.796 45.100 0.023 0.000 0.873 162 G HN 0.457 nan 8.290 nan 0.000 0.460 163 F N 2.573 122.483 119.950 -0.066 0.000 2.385 163 F HA 0.636 5.162 4.527 -0.001 0.000 0.336 163 F C 0.916 176.585 175.800 -0.219 0.000 1.100 163 F CA 0.926 58.857 58.000 -0.114 0.000 1.116 163 F CB 2.013 40.962 39.000 -0.085 0.000 1.166 163 F HN 0.700 nan 8.300 nan 0.000 0.511 164 G N 2.904 110.877 108.800 -1.379 0.000 4.197 164 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.197 164 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.197 164 G C 1.243 175.502 174.900 -1.068 0.000 1.033 164 G CA 0.188 44.432 45.100 -1.427 0.000 0.876 164 G HN 1.093 nan 8.290 nan 0.000 0.314 165 G N 1.135 109.541 108.800 -0.657 0.000 2.505 165 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.220 165 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.220 165 G C 1.670 176.356 174.900 -0.356 0.000 1.145 165 G CA 2.053 46.924 45.100 -0.382 0.000 0.761 165 G HN 0.705 nan 8.290 nan 0.000 0.571 166 R N 0.033 120.231 120.500 -0.503 0.000 2.189 166 R HA 0.098 4.437 4.340 -0.002 0.000 0.223 166 R C 2.183 178.406 176.300 -0.129 0.000 1.092 166 R CA 1.175 57.120 56.100 -0.258 0.000 0.989 166 R CB -0.459 29.744 30.300 -0.162 0.000 0.876 166 R HN 0.400 nan 8.270 nan 0.000 0.457 167 L N -0.116 120.944 121.223 -0.272 0.000 2.168 167 L HA 0.100 4.439 4.340 -0.002 0.000 0.203 167 L C 1.061 177.955 176.870 0.040 0.000 1.078 167 L CA 1.726 56.578 54.840 0.020 0.000 0.780 167 L CB -0.412 41.710 42.059 0.106 0.000 0.939 167 L HN 0.078 nan 8.230 nan 0.000 0.451 168 D N -0.244 120.141 120.400 -0.025 0.000 2.123 168 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 168 D C 2.141 178.479 176.300 0.063 0.000 0.992 168 D CA 1.697 55.722 54.000 0.041 0.000 0.833 168 D CB -0.152 40.657 40.800 0.016 0.000 0.954 168 D HN 0.383 nan 8.370 nan 0.000 0.455 169 S N 0.654 116.380 115.700 0.045 0.000 2.402 169 S HA -0.079 4.391 4.470 -0.002 0.000 0.229 169 S C 2.126 176.840 174.600 0.189 0.000 1.021 169 S CA 0.904 59.187 58.200 0.138 0.000 0.974 169 S CB -0.117 63.140 63.200 0.095 0.000 0.800 169 S HN 0.376 nan 8.310 nan 0.000 0.484 170 A N 2.192 125.105 122.820 0.154 0.000 1.877 170 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 170 A C 2.169 179.882 177.584 0.214 0.000 1.186 170 A CA 1.269 53.411 52.037 0.174 0.000 0.620 170 A CB -0.467 18.633 19.000 0.168 0.000 0.822 170 A HN 0.406 nan 8.150 nan 0.000 0.443 171 R N -1.997 118.633 120.500 0.216 0.000 2.081 171 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 171 R C 2.003 178.487 176.300 0.306 0.000 1.131 171 R CA 1.523 57.778 56.100 0.258 0.000 0.960 171 R CB -0.509 29.914 30.300 0.206 0.000 0.856 171 R HN 0.541 nan 8.270 nan 0.000 0.436 172 F N 1.985 121.978 119.950 0.071 0.000 2.134 172 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 172 F C 2.102 177.933 175.800 0.051 0.000 1.097 172 F CA 1.476 59.486 58.000 0.017 0.000 1.264 172 F CB -0.173 38.791 39.000 -0.061 0.000 1.001 172 F HN -0.146 nan 8.300 nan 0.000 0.479 173 R N -1.539 119.024 120.500 0.105 0.000 2.092 173 R HA -0.222 4.117 4.340 -0.002 0.000 0.231 173 R C 2.178 178.524 176.300 0.076 0.000 1.119 173 R CA 1.607 57.708 56.100 0.001 0.000 0.970 173 R CB -1.094 29.247 30.300 0.069 0.000 0.864 173 R HN 0.408 nan 8.270 nan 0.000 0.440 174 Y N 2.009 122.342 120.300 0.055 0.000 2.145 174 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 174 Y C 2.156 178.099 175.900 0.072 0.000 1.145 174 Y CA 1.416 59.556 58.100 0.067 0.000 1.148 174 Y CB -0.456 38.056 38.460 0.086 0.000 0.981 174 Y HN -0.109 nan 8.280 nan 0.000 0.507 175 V N -1.389 118.418 119.914 -0.179 0.000 2.515 175 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 175 V C 2.278 178.307 176.094 -0.108 0.000 1.058 175 V CA 1.778 63.938 62.300 -0.234 0.000 1.064 175 V CB -1.193 30.621 31.823 -0.014 0.000 0.675 175 V HN 0.426 nan 8.190 nan 0.000 0.461 176 L N 2.013 123.196 121.223 -0.066 0.000 2.017 176 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 176 L C 3.062 180.027 176.870 0.159 0.000 1.073 176 L CA 2.186 57.066 54.840 0.066 0.000 0.745 176 L CB -0.776 41.198 42.059 -0.143 0.000 0.894 176 L HN 0.614 nan 8.230 nan 0.000 0.432 177 S N -1.173 114.547 115.700 0.034 0.000 2.419 177 S HA -0.156 4.313 4.470 -0.002 0.000 0.233 177 S C 1.770 176.383 174.600 0.022 0.000 1.016 177 S CA 0.881 59.118 58.200 0.062 0.000 0.974 177 S CB -0.269 62.971 63.200 0.067 0.000 0.786 177 S HN 0.382 nan 8.310 nan 0.000 0.492 178 E N 1.292 121.425 120.200 -0.112 0.000 2.072 178 E HA -0.063 4.286 4.350 -0.002 0.000 0.190 178 E C 2.148 178.710 176.600 -0.064 0.000 0.982 178 E CA 1.281 57.602 56.400 -0.132 0.000 0.803 178 E CB -0.404 29.126 29.700 -0.284 0.000 0.755 178 E HN 0.682 nan 8.360 nan 0.000 0.453 179 E N 0.215 120.382 120.200 -0.055 0.000 2.106 179 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 179 E C 1.482 177.936 176.600 -0.244 0.000 0.984 179 E CA 1.061 57.381 56.400 -0.133 0.000 0.806 179 E CB -0.278 29.348 29.700 -0.124 0.000 0.750 179 E HN 0.164 nan 8.360 nan 0.000 0.458 180 F N 0.172 120.117 119.950 -0.009 0.000 2.754 180 F HA 0.175 4.701 4.527 -0.002 0.000 0.297 180 F C 0.505 176.299 175.800 -0.009 0.000 1.122 180 F CA 0.626 58.622 58.000 -0.006 0.000 1.400 180 F CB 0.163 39.161 39.000 -0.002 0.000 1.117 180 F HN -0.040 nan 8.300 nan 0.000 0.587 181 D N 0.505 120.977 120.400 0.119 0.000 2.716 181 D HA -0.168 4.471 4.640 -0.002 0.000 0.239 181 D C -0.333 176.022 176.300 0.093 0.000 1.125 181 D CA 0.641 54.687 54.000 0.077 0.000 0.681 181 D CB -0.879 39.948 40.800 0.045 0.000 1.070 181 D HN 0.303 nan 8.370 nan 0.000 0.432 182 A N 0.046 122.930 122.820 0.108 0.000 2.386 182 A HA 0.828 5.147 4.320 -0.002 0.000 0.308 182 A C -2.592 175.029 177.584 0.062 0.000 1.128 182 A CA -1.445 50.637 52.037 0.076 0.000 0.789 182 A CB 1.330 20.370 19.000 0.066 0.000 1.325 182 A HN 0.123 nan 8.150 nan 0.000 0.437 183 P HA 0.112 nan 4.420 nan 0.000 0.268 183 P C 0.931 178.261 177.300 0.050 0.000 1.204 183 P CA -0.140 62.988 63.100 0.047 0.000 0.768 183 P CB 0.898 32.617 31.700 0.033 0.000 0.842 184 V N 3.392 123.349 119.914 0.071 0.000 2.594 184 V HA -0.242 3.877 4.120 -0.002 0.000 0.253 184 V C 1.668 177.792 176.094 0.050 0.000 1.069 184 V CA 1.943 64.289 62.300 0.076 0.000 1.082 184 V CB -0.738 31.161 31.823 0.128 0.000 0.680 184 V HN 0.545 nan 8.190 nan 0.000 0.469 185 Q N -0.450 119.375 119.800 0.042 0.000 2.482 185 Q HA -0.041 4.298 4.340 -0.002 0.000 0.209 185 Q C 1.059 177.069 176.000 0.016 0.000 0.961 185 Q CA 0.701 56.523 55.803 0.031 0.000 0.945 185 Q CB -0.033 28.721 28.738 0.027 0.000 1.012 185 Q HN 0.588 nan 8.270 nan 0.000 0.515 186 N N -0.711 117.994 118.700 0.008 0.000 2.236 186 N HA 0.062 4.801 4.740 -0.002 0.000 0.196 186 N C -0.942 174.545 175.510 -0.037 0.000 1.114 186 N CA 0.170 53.213 53.050 -0.011 0.000 0.859 186 N CB 1.126 39.608 38.487 -0.008 0.000 0.982 186 N HN -0.113 nan 8.380 nan 0.000 0.493 187 V N 0.779 120.674 119.914 -0.032 0.000 2.448 187 V HA 0.315 4.434 4.120 -0.002 0.000 0.295 187 V C -0.114 175.950 176.094 -0.050 0.000 1.025 187 V CA -0.971 61.287 62.300 -0.070 0.000 0.859 187 V CB 2.154 33.933 31.823 -0.073 0.000 0.988 187 V HN 0.056 nan 8.190 nan 0.000 0.431 188 E N 3.384 123.544 120.200 -0.067 0.000 2.129 188 E HA 0.684 5.033 4.350 -0.002 0.000 0.268 188 E C -0.260 176.318 176.600 -0.037 0.000 0.900 188 E CA -0.373 56.011 56.400 -0.027 0.000 0.755 188 E CB 1.552 31.239 29.700 -0.022 0.000 1.117 188 E HN 0.874 nan 8.360 nan 0.000 0.410 189 G N 2.238 111.045 108.800 0.011 0.000 2.667 189 G HA2 0.576 4.535 3.960 -0.002 0.000 0.298 189 G HA3 0.576 4.535 3.960 -0.002 0.000 0.298 189 G C -1.089 173.985 174.900 0.290 0.000 1.377 189 G CA -0.400 44.747 45.100 0.078 0.000 0.964 189 G HN 0.384 nan 8.290 nan 0.000 0.493 190 T N 1.259 116.053 114.554 0.400 0.000 2.933 190 T HA 0.522 4.871 4.350 -0.002 0.000 0.305 190 T C -0.869 173.863 174.700 0.053 0.000 1.092 190 T CA -0.447 61.815 62.100 0.269 0.000 1.008 190 T CB 1.515 70.599 68.868 0.359 0.000 1.102 190 T HN 0.356 nan 8.240 nan 0.000 0.469 191 I N 3.604 124.127 120.570 -0.077 0.000 2.406 191 I HA 0.497 4.666 4.170 -0.002 0.000 0.290 191 I C -0.093 175.926 176.117 -0.163 0.000 0.999 191 I CA -0.623 60.538 61.300 -0.232 0.000 1.124 191 I CB 1.158 39.005 38.000 -0.255 0.000 1.289 191 I HN 0.512 nan 8.210 nan 0.000 0.441 192 L N 3.992 125.107 121.223 -0.179 0.000 2.391 192 L HA 0.922 5.261 4.340 -0.002 0.000 0.266 192 L C 0.977 177.762 176.870 -0.142 0.000 1.035 192 L CA -0.591 54.147 54.840 -0.170 0.000 0.877 192 L CB 1.220 43.146 42.059 -0.222 0.000 1.504 192 L HN 0.785 nan 8.230 nan 0.000 0.503 193 G N 0.423 109.191 108.800 -0.053 0.000 2.584 193 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.229 193 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.229 193 G C -0.447 174.440 174.900 -0.021 0.000 1.320 193 G CA 0.049 45.064 45.100 -0.143 0.000 0.891 193 G HN 0.822 nan 8.290 nan 0.000 0.573 194 E N -0.076 120.061 120.200 -0.106 0.000 2.392 194 E HA 0.298 4.647 4.350 -0.002 0.000 0.264 194 E C 0.052 176.651 176.600 -0.001 0.000 1.024 194 E CA -0.277 56.108 56.400 -0.024 0.000 0.903 194 E CB 0.337 29.992 29.700 -0.074 0.000 0.963 194 E HN 0.716 nan 8.360 nan 0.000 0.432 195 H N 3.365 122.399 119.070 -0.061 0.000 3.014 195 H HA 0.408 4.964 4.556 -0.001 0.000 0.266 195 H C -0.062 175.235 175.328 -0.052 0.000 1.455 195 H CA 0.889 56.892 56.048 -0.075 0.000 1.402 195 H CB -0.142 29.574 29.762 -0.077 0.000 1.626 195 H HN 0.676 nan 8.280 nan 0.000 0.520 196 G N 3.270 111.924 108.800 -0.242 0.000 2.564 196 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.139 196 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.139 196 G C 0.165 174.977 174.900 -0.146 0.000 1.147 196 G CA 0.022 44.984 45.100 -0.229 0.000 1.031 196 G HN 0.422 nan 8.290 nan 0.000 0.482 197 D N 0.412 120.744 120.400 -0.113 0.000 2.097 197 D HA 0.174 4.813 4.640 -0.002 0.000 0.197 197 D C 2.122 178.362 176.300 -0.101 0.000 0.984 197 D CA 1.902 55.847 54.000 -0.092 0.000 0.826 197 D CB -0.228 40.528 40.800 -0.073 0.000 0.973 197 D HN 0.743 nan 8.370 nan 0.000 0.460 198 A N 0.882 123.632 122.820 -0.116 0.000 2.916 198 A HA 0.156 4.475 4.320 -0.002 0.000 0.254 198 A C 0.469 177.944 177.584 -0.182 0.000 1.544 198 A CA -0.319 51.629 52.037 -0.149 0.000 1.224 198 A CB -1.113 17.786 19.000 -0.169 0.000 1.012 198 A HN 0.453 nan 8.150 nan 0.000 0.636 199 Q N -0.652 119.053 119.800 -0.159 0.000 2.471 199 Q HA 0.483 4.822 4.340 -0.002 0.000 0.223 199 Q C -0.923 174.945 176.000 -0.221 0.000 1.045 199 Q CA -0.320 55.376 55.803 -0.177 0.000 0.956 199 Q CB 0.905 29.548 28.738 -0.158 0.000 1.249 199 Q HN 0.164 nan 8.270 nan 0.000 0.549 200 V N 1.731 121.497 119.914 -0.247 0.000 2.465 200 V HA 0.297 4.416 4.120 -0.002 0.000 0.263 200 V C -2.456 173.457 176.094 -0.303 0.000 0.981 200 V CA -1.579 60.557 62.300 -0.273 0.000 0.838 200 V CB 0.857 32.518 31.823 -0.269 0.000 1.068 200 V HN 0.744 nan 8.190 nan 0.000 0.458 201 P HA 0.079 nan 4.420 nan 0.000 0.265 201 P C 0.198 177.251 177.300 -0.411 0.000 1.222 201 P CA 0.310 62.977 63.100 -0.721 0.000 0.767 201 P CB 0.716 31.804 31.700 -1.019 0.000 0.801 202 V N 5.374 125.144 119.914 -0.241 0.000 2.008 202 V HA 0.037 4.156 4.120 -0.002 0.000 0.262 202 V C 1.108 177.285 176.094 0.138 0.000 1.580 202 V CA 0.303 62.633 62.300 0.051 0.000 1.515 202 V CB -1.788 30.162 31.823 0.212 0.000 1.474 202 V HN 0.512 nan 8.190 nan 0.000 0.504 203 F N 1.880 121.923 119.950 0.155 0.000 2.250 203 F HA -0.202 4.324 4.527 -0.001 0.000 0.301 203 F C 2.658 178.612 175.800 0.257 0.000 1.077 203 F CA 1.707 59.790 58.000 0.139 0.000 1.348 203 F CB -0.349 38.650 39.000 -0.002 0.000 1.040 203 F HN 0.568 nan 8.300 nan 0.000 0.509 204 S N -0.534 115.405 115.700 0.397 0.000 2.474 204 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 204 S C 1.488 176.204 174.600 0.194 0.000 0.997 204 S CA 0.873 59.249 58.200 0.293 0.000 0.949 204 S CB -0.322 63.017 63.200 0.232 0.000 0.766 204 S HN 0.445 nan 8.310 nan 0.000 0.517 205 K N 0.704 121.197 120.400 0.155 0.000 2.413 205 K HA 0.343 4.662 4.320 -0.002 0.000 0.204 205 K C -0.582 176.044 176.600 0.044 0.000 1.041 205 K CA -0.171 56.135 56.287 0.032 0.000 1.082 205 K CB 1.073 33.495 32.500 -0.130 0.000 0.871 205 K HN 0.162 nan 8.250 nan 0.000 0.535 206 V N 2.359 122.360 119.914 0.145 0.000 2.617 206 V HA -0.019 4.100 4.120 -0.002 0.000 0.304 206 V C 0.248 176.357 176.094 0.025 0.000 1.040 206 V CA 0.484 62.839 62.300 0.093 0.000 1.149 206 V CB 0.463 32.406 31.823 0.198 0.000 0.914 206 V HN 0.239 nan 8.190 nan 0.000 0.487 207 R N 3.675 124.136 120.500 -0.065 0.000 2.532 207 R HA 0.700 5.039 4.340 -0.002 0.000 0.297 207 R C -1.956 174.243 176.300 -0.169 0.000 0.984 207 R CA -0.503 55.536 56.100 -0.101 0.000 0.884 207 R CB 2.021 32.276 30.300 -0.075 0.000 1.182 207 R HN 0.498 nan 8.270 nan 0.000 0.442 208 V N 5.301 125.075 119.914 -0.234 0.000 2.482 208 V HA 0.226 4.345 4.120 -0.002 0.000 0.295 208 V C 0.025 176.013 176.094 -0.177 0.000 1.026 208 V CA -0.501 61.627 62.300 -0.286 0.000 0.856 208 V CB 1.544 32.986 31.823 -0.635 0.000 1.001 208 V HN 1.018 nan 8.190 nan 0.000 0.424 209 D N 2.214 122.551 120.400 -0.106 0.000 2.738 209 D HA -0.234 4.405 4.640 -0.002 0.000 0.165 209 D C 0.669 176.935 176.300 -0.055 0.000 1.678 209 D CA 2.834 56.798 54.000 -0.060 0.000 1.656 209 D CB -0.630 40.145 40.800 -0.041 0.000 1.299 209 D HN 1.390 nan 8.370 nan 0.000 0.419 210 T N -4.217 110.294 114.554 -0.073 0.000 2.962 210 T HA 0.013 4.362 4.350 -0.002 0.000 0.281 210 T C -1.901 172.750 174.700 -0.082 0.000 1.660 210 T CA -0.220 61.839 62.100 -0.070 0.000 0.999 210 T CB -0.177 68.648 68.868 -0.072 0.000 2.164 210 T HN -0.083 nan 8.240 nan 0.000 0.531 211 D N 2.947 123.312 120.400 -0.058 0.000 2.456 211 D HA 0.395 5.034 4.640 -0.002 0.000 0.287 211 D C -1.535 174.741 176.300 -0.040 0.000 1.186 211 D CA -0.752 53.226 54.000 -0.036 0.000 0.916 211 D CB 1.119 41.913 40.800 -0.011 0.000 1.029 211 D HN 0.615 nan 8.370 nan 0.000 0.498 220 F N 1.153 121.130 119.950 0.046 0.000 2.493 220 F HA 0.307 4.833 4.527 -0.002 0.000 0.329 220 F C 0.923 176.661 175.800 -0.103 0.000 1.126 220 F CA -0.632 57.352 58.000 -0.027 0.000 0.937 220 F CB 1.812 40.744 39.000 -0.113 0.000 1.146 220 F HN 0.287 nan 8.300 nan 0.000 0.442 221 S N 1.096 116.817 115.700 0.036 0.000 2.603 221 S HA 0.384 4.853 4.470 -0.002 0.000 0.268 221 S C 1.307 175.863 174.600 -0.074 0.000 1.317 221 S CA -0.247 57.937 58.200 -0.028 0.000 1.012 221 S CB 1.399 64.579 63.200 -0.033 0.000 0.926 221 S HN 0.875 nan 8.310 nan 0.000 0.539 222 G N 0.640 109.367 108.800 -0.122 0.000 2.469 222 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 222 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 222 G C 1.214 176.039 174.900 -0.124 0.000 1.150 222 G CA 1.277 46.271 45.100 -0.178 0.000 0.763 222 G HN 0.992 nan 8.290 nan 0.000 0.561 223 D N 0.809 121.165 120.400 -0.074 0.000 2.097 223 D HA -0.090 4.549 4.640 -0.002 0.000 0.195 223 D C 2.202 178.486 176.300 -0.027 0.000 0.989 223 D CA 1.615 55.589 54.000 -0.044 0.000 0.827 223 D CB -0.605 40.176 40.800 -0.031 0.000 0.966 223 D HN 0.568 nan 8.370 nan 0.000 0.456 224 E N 0.046 120.240 120.200 -0.010 0.000 2.085 224 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 224 E C 2.416 179.044 176.600 0.046 0.000 0.994 224 E CA 1.288 57.722 56.400 0.058 0.000 0.801 224 E CB -0.053 29.725 29.700 0.129 0.000 0.743 224 E HN 0.500 nan 8.360 nan 0.000 0.453 225 K N 0.453 120.766 120.400 -0.145 0.000 2.025 225 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 225 K C 2.319 178.882 176.600 -0.062 0.000 1.049 225 K CA 1.213 57.244 56.287 -0.428 0.000 0.933 225 K CB -0.073 31.928 32.500 -0.832 0.000 0.714 225 K HN -0.075 nan 8.250 nan 0.000 0.438 226 E N 0.799 120.972 120.200 -0.046 0.000 2.265 226 E HA -0.144 4.205 4.350 -0.002 0.000 0.196 226 E C 1.969 178.600 176.600 0.053 0.000 0.996 226 E CA 0.942 57.354 56.400 0.020 0.000 0.832 226 E CB -0.151 29.546 29.700 -0.004 0.000 0.756 226 E HN 0.301 nan 8.360 nan 0.000 0.491 227 Q N -0.580 119.253 119.800 0.054 0.000 2.137 227 Q HA 0.140 4.479 4.340 -0.002 0.000 0.198 227 Q C 2.405 178.470 176.000 0.109 0.000 0.960 227 Q CA 0.832 56.674 55.803 0.066 0.000 0.847 227 Q CB -0.226 28.541 28.738 0.049 0.000 0.915 227 Q HN 0.405 nan 8.270 nan 0.000 0.448 228 L N 0.086 121.414 121.223 0.174 0.000 2.072 228 L HA -0.102 4.237 4.340 -0.002 0.000 0.205 228 L C 2.228 179.253 176.870 0.258 0.000 1.079 228 L CA 0.667 55.659 54.840 0.254 0.000 0.752 228 L CB -0.312 41.999 42.059 0.420 0.000 0.906 228 L HN 0.168 nan 8.230 nan 0.000 0.436 229 L N -0.826 120.553 121.223 0.261 0.000 2.275 229 L HA -0.099 4.240 4.340 -0.002 0.000 0.215 229 L C 2.507 179.447 176.870 0.117 0.000 1.119 229 L CA 0.984 55.935 54.840 0.185 0.000 0.790 229 L CB -0.986 41.177 42.059 0.173 0.000 0.919 229 L HN 0.313 nan 8.230 nan 0.000 0.443 230 G N -0.289 108.574 108.800 0.105 0.000 2.396 230 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.214 230 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.214 230 G C 1.088 176.034 174.900 0.077 0.000 1.166 230 G CA 0.464 45.608 45.100 0.074 0.000 0.793 230 G HN 0.254 nan 8.290 nan 0.000 0.533 231 D N 0.332 120.786 120.400 0.090 0.000 2.104 231 D HA -0.113 4.526 4.640 -0.002 0.000 0.194 231 D C 2.377 178.739 176.300 0.104 0.000 0.994 231 D CA 0.625 54.675 54.000 0.083 0.000 0.830 231 D CB -0.459 40.385 40.800 0.074 0.000 0.959 231 D HN 0.217 nan 8.370 nan 0.000 0.452 232 L N 0.891 122.192 121.223 0.131 0.000 1.989 232 L HA -0.250 4.089 4.340 -0.002 0.000 0.211 232 L C 2.294 179.229 176.870 0.107 0.000 1.071 232 L CA 1.926 56.852 54.840 0.143 0.000 0.749 232 L CB -0.947 41.201 42.059 0.149 0.000 0.890 232 L HN -0.061 nan 8.230 nan 0.000 0.431 233 Q N -0.064 119.784 119.800 0.080 0.000 2.030 233 Q HA -0.280 4.059 4.340 -0.002 0.000 0.204 233 Q C 2.271 178.308 176.000 0.062 0.000 0.986 233 Q CA 2.397 58.234 55.803 0.056 0.000 0.843 233 Q CB -0.497 28.265 28.738 0.041 0.000 0.904 233 Q HN 0.670 nan 8.270 nan 0.000 0.420 234 E N -0.798 119.442 120.200 0.068 0.000 2.085 234 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 234 E C 1.980 178.632 176.600 0.087 0.000 0.994 234 E CA 1.245 57.685 56.400 0.067 0.000 0.801 234 E CB -0.297 29.442 29.700 0.064 0.000 0.743 234 E HN 0.396 nan 8.360 nan 0.000 0.453 235 S N -0.545 115.225 115.700 0.118 0.000 2.359 235 S HA -0.187 4.282 4.470 -0.002 0.000 0.224 235 S C 1.936 176.613 174.600 0.128 0.000 1.035 235 S CA 1.209 59.505 58.200 0.160 0.000 1.018 235 S CB -0.261 63.084 63.200 0.242 0.000 0.876 235 S HN 0.460 nan 8.310 nan 0.000 0.448 236 A N 1.317 124.203 122.820 0.110 0.000 1.933 236 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 236 A C 2.148 179.767 177.584 0.059 0.000 1.175 236 A CA 1.497 53.585 52.037 0.085 0.000 0.628 236 A CB -0.506 18.536 19.000 0.070 0.000 0.814 236 A HN 0.484 nan 8.150 nan 0.000 0.444 237 M N -0.037 119.594 119.600 0.052 0.000 2.229 237 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 237 M C 1.302 177.625 176.300 0.039 0.000 1.063 237 M CA 1.162 56.484 55.300 0.037 0.000 1.114 237 M CB -1.423 31.197 32.600 0.032 0.000 1.387 237 M HN 0.339 nan 8.290 nan 0.000 0.420 238 D N 0.123 120.555 120.400 0.055 0.000 2.149 238 D HA -0.120 4.520 4.640 -0.002 0.000 0.198 238 D C 2.183 178.508 176.300 0.042 0.000 0.990 238 D CA 1.171 55.203 54.000 0.054 0.000 0.839 238 D CB -0.023 40.822 40.800 0.076 0.000 0.948 238 D HN 0.193 nan 8.370 nan 0.000 0.460 239 V N 0.698 120.637 119.914 0.043 0.000 2.446 239 V HA -0.092 4.027 4.120 -0.002 0.000 0.244 239 V C 2.499 178.596 176.094 0.005 0.000 1.039 239 V CA 0.713 63.027 62.300 0.024 0.000 1.045 239 V CB -0.125 31.717 31.823 0.032 0.000 0.681 239 V HN 0.148 nan 8.190 nan 0.000 0.459 240 I N 0.075 120.653 120.570 0.013 0.000 2.252 240 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 240 I C 2.415 178.531 176.117 -0.001 0.000 1.102 240 I CA 1.719 63.021 61.300 0.003 0.000 1.385 240 I CB -0.159 37.845 38.000 0.007 0.000 1.064 240 I HN 0.408 nan 8.210 nan 0.000 0.414 241 E N 0.001 120.205 120.200 0.006 0.000 2.206 241 E HA 0.042 4.391 4.350 -0.002 0.000 0.195 241 E C 2.259 178.863 176.600 0.006 0.000 0.935 241 E CA 0.092 56.494 56.400 0.004 0.000 0.875 241 E CB 0.138 29.843 29.700 0.008 0.000 0.841 241 E HN 0.337 nan 8.360 nan 0.000 0.477 242 R N 1.164 121.671 120.500 0.012 0.000 2.093 242 R HA -0.004 4.335 4.340 -0.002 0.000 0.224 242 R C 2.292 178.597 176.300 0.009 0.000 1.101 242 R CA 1.054 57.163 56.100 0.015 0.000 0.979 242 R CB -0.026 30.289 30.300 0.025 0.000 0.877 242 R HN -0.032 nan 8.270 nan 0.000 0.441 243 K N -0.490 119.911 120.400 0.003 0.000 2.242 243 K HA -0.018 4.301 4.320 -0.002 0.000 0.200 243 K C 0.964 177.548 176.600 -0.027 0.000 1.050 243 K CA 1.236 57.517 56.287 -0.010 0.000 0.981 243 K CB 0.504 32.992 32.500 -0.020 0.000 0.795 243 K HN 0.236 nan 8.250 nan 0.000 0.477 244 G N -0.147 108.637 108.800 -0.027 0.000 2.195 244 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.224 244 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.224 244 G C -0.010 174.862 174.900 -0.047 0.000 0.990 244 G CA 0.004 45.085 45.100 -0.032 0.000 0.639 244 G HN 0.803 nan 8.290 nan 0.000 0.514 245 A N -0.782 121.998 122.820 -0.066 0.000 2.580 245 A HA 0.782 5.101 4.320 -0.002 0.000 0.301 245 A C -0.100 177.412 177.584 -0.120 0.000 1.054 245 A CA 0.696 52.682 52.037 -0.085 0.000 0.751 245 A CB 0.116 19.054 19.000 -0.104 0.000 1.275 245 A HN 1.906 nan 8.150 nan 0.000 0.403 246 T N -0.379 114.122 114.554 -0.088 0.000 2.851 246 T HA 0.571 4.920 4.350 -0.002 0.000 0.298 246 T C 0.364 174.958 174.700 -0.177 0.000 0.977 246 T CA 0.649 62.694 62.100 -0.092 0.000 1.126 246 T CB 1.782 70.650 68.868 0.000 0.000 0.916 246 T HN 0.845 nan 8.240 nan 0.000 0.529 247 E N 1.576 121.601 120.200 -0.292 0.000 3.635 247 E HA 0.149 4.498 4.350 -0.002 0.000 0.183 247 E C 1.083 177.545 176.600 -0.231 0.000 1.263 247 E CA -0.459 55.676 56.400 -0.441 0.000 1.427 247 E CB -0.096 29.027 29.700 -0.962 0.000 1.724 247 E HN 0.784 nan 8.360 nan 0.000 0.520 248 W N 1.345 122.655 121.300 0.016 0.000 2.363 248 W HA 0.033 4.691 4.660 -0.002 0.000 0.296 248 W C 2.050 178.591 176.519 0.035 0.000 1.212 248 W CA 0.411 57.770 57.345 0.024 0.000 1.260 248 W CB -0.476 28.995 29.460 0.018 0.000 1.131 248 W HN 0.309 nan 8.180 nan 0.000 0.530 249 G N 2.151 111.086 108.800 0.226 0.000 2.545 249 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 249 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 249 G C -0.358 174.659 174.900 0.196 0.000 1.218 249 G CA 1.616 46.834 45.100 0.195 0.000 0.787 249 G HN 0.134 nan 8.290 nan 0.000 0.571 250 P HA 0.016 nan 4.420 nan 0.000 0.217 250 P C 2.073 179.230 177.300 -0.239 0.000 1.151 250 P CA 1.841 64.932 63.100 -0.015 0.000 0.828 250 P CB -0.149 31.535 31.700 -0.026 0.000 0.788 251 A N 0.881 123.660 122.820 -0.068 0.000 1.873 251 A HA -0.233 4.087 4.320 -0.002 0.000 0.218 251 A C 2.542 180.125 177.584 -0.001 0.000 1.193 251 A CA 2.470 54.490 52.037 -0.029 0.000 0.629 251 A CB -1.289 17.788 19.000 0.128 0.000 0.826 251 A HN 0.075 nan 8.150 nan 0.000 0.447 252 R N -0.295 120.258 120.500 0.088 0.000 2.090 252 R HA 0.018 4.357 4.340 -0.002 0.000 0.228 252 R C 2.144 178.519 176.300 0.125 0.000 1.110 252 R CA 1.669 57.829 56.100 0.099 0.000 0.973 252 R CB -1.144 29.232 30.300 0.126 0.000 0.869 252 R HN 0.405 nan 8.270 nan 0.000 0.440 253 G N -0.526 108.369 108.800 0.158 0.000 2.422 253 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 253 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 253 G C 1.334 176.348 174.900 0.191 0.000 1.146 253 G CA 0.961 46.255 45.100 0.323 0.000 0.769 253 G HN 0.231 nan 8.290 nan 0.000 0.547 254 V N 1.414 121.174 119.914 -0.256 0.000 2.307 254 V HA -0.072 4.047 4.120 -0.002 0.000 0.245 254 V C 3.304 179.361 176.094 -0.061 0.000 1.045 254 V CA 1.885 63.995 62.300 -0.318 0.000 1.024 254 V CB -0.771 30.756 31.823 -0.493 0.000 0.651 254 V HN 0.449 nan 8.190 nan 0.000 0.449 255 A N -1.041 121.764 122.820 -0.024 0.000 1.972 255 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 255 A C 2.136 179.770 177.584 0.083 0.000 1.169 255 A CA 2.147 54.190 52.037 0.011 0.000 0.635 255 A CB -0.937 18.059 19.000 -0.006 0.000 0.810 255 A HN 0.778 nan 8.150 nan 0.000 0.446 256 H N -1.146 117.931 119.070 0.010 0.000 2.357 256 H HA -0.037 4.518 4.556 -0.002 0.000 0.301 256 H C 2.092 177.444 175.328 0.041 0.000 1.082 256 H CA 1.540 57.608 56.048 0.032 0.000 1.342 256 H CB -0.078 29.726 29.762 0.070 0.000 1.389 256 H HN 0.461 nan 8.280 nan 0.000 0.511 257 M N -0.174 119.491 119.600 0.108 0.000 2.200 257 M HA -0.136 4.343 4.480 -0.002 0.000 0.265 257 M C 2.420 178.752 176.300 0.053 0.000 1.066 257 M CA 0.792 56.112 55.300 0.034 0.000 1.127 257 M CB 0.190 32.831 32.600 0.067 0.000 1.379 257 M HN 0.150 nan 8.290 nan 0.000 0.420 258 V N 0.636 120.579 119.914 0.048 0.000 2.343 258 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 258 V C 2.213 178.311 176.094 0.007 0.000 1.051 258 V CA 2.234 64.549 62.300 0.025 0.000 1.036 258 V CB -0.786 31.041 31.823 0.007 0.000 0.654 258 V HN 0.545 nan 8.190 nan 0.000 0.451 259 E N 0.272 120.474 120.200 0.004 0.000 2.152 259 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 259 E C 2.162 178.762 176.600 0.000 0.000 0.983 259 E CA 1.089 57.445 56.400 -0.073 0.000 0.818 259 E CB -0.197 29.449 29.700 -0.090 0.000 0.758 259 E HN 0.569 nan 8.360 nan 0.000 0.467 260 A N 0.774 123.645 122.820 0.084 0.000 1.969 260 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 260 A C 2.072 179.702 177.584 0.076 0.000 1.169 260 A CA 0.948 53.044 52.037 0.099 0.000 0.635 260 A CB -0.388 18.665 19.000 0.088 0.000 0.810 260 A HN 0.325 nan 8.150 nan 0.000 0.445 261 I N -0.646 119.957 120.570 0.056 0.000 2.193 261 I HA -0.188 3.981 4.170 -0.002 0.000 0.240 261 I C 2.323 178.482 176.117 0.069 0.000 1.084 261 I CA 0.983 62.315 61.300 0.054 0.000 1.365 261 I CB -0.293 37.733 38.000 0.045 0.000 1.064 261 I HN 0.253 nan 8.210 nan 0.000 0.410 262 L N -0.316 120.943 121.223 0.059 0.000 2.093 262 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 262 L C 2.045 179.040 176.870 0.208 0.000 1.085 262 L CA 1.446 56.341 54.840 0.092 0.000 0.755 262 L CB -0.659 41.426 42.059 0.043 0.000 0.904 262 L HN 0.355 nan 8.230 nan 0.000 0.435 263 H N -1.267 117.824 119.070 0.035 0.000 2.526 263 H HA -0.035 4.520 4.556 -0.002 0.000 0.274 263 H C 0.020 175.367 175.328 0.031 0.000 0.999 263 H CA -0.289 55.777 56.048 0.030 0.000 1.157 263 H CB 0.309 30.090 29.762 0.031 0.000 1.407 263 H HN 0.193 nan 8.280 nan 0.000 0.568 264 D N 1.354 121.842 120.400 0.147 0.000 2.697 264 D HA -0.175 4.464 4.640 -0.002 0.000 0.235 264 D C 1.508 177.858 176.300 0.083 0.000 1.167 264 D CA 0.967 55.021 54.000 0.090 0.000 0.656 264 D CB -0.861 39.978 40.800 0.064 0.000 1.025 264 D HN 0.568 nan 8.370 nan 0.000 0.419 265 T N -2.272 112.341 114.554 0.099 0.000 2.951 265 T HA 0.181 4.530 4.350 -0.002 0.000 0.268 265 T C 2.026 176.768 174.700 0.070 0.000 1.073 265 T CA 1.167 63.321 62.100 0.091 0.000 1.134 265 T CB -0.136 68.800 68.868 0.113 0.000 0.884 265 T HN 1.274 nan 8.240 nan 0.000 0.479 266 G N 1.280 110.117 108.800 0.062 0.000 2.155 266 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 266 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 266 G C -0.170 174.765 174.900 0.058 0.000 0.983 266 G CA 0.388 45.518 45.100 0.051 0.000 0.676 266 G HN 0.920 nan 8.290 nan 0.000 0.528 267 E N -0.150 120.092 120.200 0.070 0.000 2.415 267 E HA 0.349 4.698 4.350 -0.002 0.000 0.262 267 E C 0.245 176.883 176.600 0.063 0.000 1.038 267 E CA -0.370 56.079 56.400 0.081 0.000 0.921 267 E CB 0.624 30.390 29.700 0.110 0.000 0.950 267 E HN 0.117 nan 8.360 nan 0.000 0.438 268 V N 6.529 126.495 119.914 0.086 0.000 2.364 268 V HA 0.285 4.404 4.120 -0.002 0.000 0.272 268 V C 0.139 176.276 176.094 0.071 0.000 1.036 268 V CA -0.187 62.168 62.300 0.092 0.000 0.880 268 V CB 0.427 32.358 31.823 0.180 0.000 0.991 268 V HN 0.559 nan 8.190 nan 0.000 0.460 269 L N 7.191 128.411 121.223 -0.005 0.000 2.350 269 L HA 0.652 4.992 4.340 -0.002 0.000 0.260 269 L C -2.485 174.322 176.870 -0.104 0.000 1.015 269 L CA -1.977 52.830 54.840 -0.054 0.000 0.821 269 L CB 3.524 45.502 42.059 -0.135 0.000 1.370 269 L HN 0.378 nan 8.230 nan 0.000 0.416 270 P HA 0.440 nan 4.420 nan 0.000 0.284 270 P C -1.507 175.669 177.300 -0.206 0.000 1.253 270 P CA -0.236 62.748 63.100 -0.193 0.000 0.800 270 P CB 2.003 33.593 31.700 -0.184 0.000 0.961 271 A N 1.616 124.312 122.820 -0.206 0.000 2.605 271 A HA 0.504 4.823 4.320 -0.002 0.000 0.294 271 A C -0.804 176.667 177.584 -0.189 0.000 1.062 271 A CA -0.587 51.336 52.037 -0.190 0.000 0.682 271 A CB 1.074 19.992 19.000 -0.135 0.000 1.278 271 A HN 0.379 nan 8.150 nan 0.000 0.410 272 S N 0.446 116.048 115.700 -0.163 0.000 2.430 272 S HA 0.619 5.088 4.470 -0.002 0.000 0.289 272 S C -0.188 174.309 174.600 -0.172 0.000 1.143 272 S CA 0.197 58.299 58.200 -0.164 0.000 1.067 272 S CB -0.419 62.723 63.200 -0.097 0.000 0.964 272 S HN 1.980 nan 8.310 nan 0.000 0.485 273 V N 2.435 122.201 119.914 -0.246 0.000 3.159 273 V HA 0.702 4.821 4.120 -0.002 0.000 0.308 273 V C -0.575 175.328 176.094 -0.319 0.000 1.190 273 V CA -1.520 60.629 62.300 -0.250 0.000 1.037 273 V CB 1.486 33.171 31.823 -0.230 0.000 1.060 273 V HN 0.677 nan 8.190 nan 0.000 0.437 274 K N 1.762 121.943 120.400 -0.365 0.000 2.451 274 K HA 0.429 4.748 4.320 -0.002 0.000 0.280 274 K C -0.760 175.647 176.600 -0.321 0.000 1.020 274 K CA 0.242 56.294 56.287 -0.392 0.000 1.008 274 K CB -0.114 31.985 32.500 -0.668 0.000 0.917 274 K HN 0.738 nan 8.250 nan 0.000 0.478 275 L N 4.063 125.135 121.223 -0.251 0.000 2.331 275 L HA 0.426 4.765 4.340 -0.002 0.000 0.275 275 L C -0.107 176.707 176.870 -0.092 0.000 1.022 275 L CA -0.506 54.231 54.840 -0.172 0.000 0.812 275 L CB 1.695 43.658 42.059 -0.159 0.000 1.257 275 L HN 0.707 nan 8.230 nan 0.000 0.435 276 E N 1.716 121.877 120.200 -0.064 0.000 3.626 276 E HA 0.348 4.697 4.350 -0.002 0.000 0.245 276 E C 0.436 177.026 176.600 -0.017 0.000 1.236 276 E CA 0.117 56.497 56.400 -0.034 0.000 1.072 276 E CB 1.248 30.919 29.700 -0.049 0.000 1.309 276 E HN 0.967 nan 8.360 nan 0.000 0.400 277 G N 1.474 110.279 108.800 0.009 0.000 2.376 277 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.208 277 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.208 277 G C 0.205 175.103 174.900 -0.003 0.000 1.032 277 G CA -0.630 44.469 45.100 -0.001 0.000 0.641 277 G HN 0.347 nan 8.290 nan 0.000 0.503 278 E N 0.198 120.399 120.200 0.002 0.000 2.608 278 E HA 0.385 4.734 4.350 -0.002 0.000 0.259 278 E C 0.801 177.500 176.600 0.165 0.000 0.951 278 E CA 0.576 56.981 56.400 0.008 0.000 0.945 278 E CB -0.389 29.344 29.700 0.054 0.000 0.916 278 E HN 0.574 nan 8.360 nan 0.000 0.477 279 F N 0.532 120.462 119.950 -0.034 0.000 3.021 279 F HA -0.299 4.227 4.527 -0.002 0.000 0.294 279 F C 1.106 176.772 175.800 -0.224 0.000 0.761 279 F CA 1.191 59.168 58.000 -0.038 0.000 1.102 279 F CB -1.715 37.350 39.000 0.108 0.000 1.380 279 F HN 0.865 nan 8.300 nan 0.000 0.387 283 E N -0.130 120.194 120.200 0.207 0.000 2.460 283 E HA 0.387 4.736 4.350 -0.002 0.000 0.277 283 E C -0.864 175.788 176.600 0.086 0.000 1.010 283 E CA -0.740 55.719 56.400 0.100 0.000 0.838 283 E CB 2.139 31.876 29.700 0.062 0.000 1.448 283 E HN 0.385 nan 8.360 nan 0.000 0.462 284 D N -0.844 119.583 120.400 0.045 0.000 2.811 284 D HA -0.187 4.452 4.640 -0.002 0.000 0.231 284 D C -0.960 175.364 176.300 0.041 0.000 1.157 284 D CA 2.103 56.130 54.000 0.044 0.000 0.716 284 D CB -0.820 40.019 40.800 0.065 0.000 1.077 284 D HN 0.613 nan 8.370 nan 0.000 0.428 285 T N -2.063 112.502 114.554 0.019 0.000 2.731 285 T HA 0.834 5.183 4.350 -0.002 0.000 0.300 285 T C -2.005 172.655 174.700 -0.065 0.000 1.283 285 T CA 0.074 62.195 62.100 0.034 0.000 1.005 285 T CB 1.511 70.469 68.868 0.150 0.000 1.420 285 T HN 0.702 nan 8.240 nan 0.000 0.503 286 A N 1.941 124.737 122.820 -0.039 0.000 2.491 286 A HA 0.794 5.113 4.320 -0.002 0.000 0.293 286 A C -1.276 176.258 177.584 -0.084 0.000 1.047 286 A CA -0.651 51.274 52.037 -0.187 0.000 0.735 286 A CB 0.342 19.249 19.000 -0.154 0.000 1.281 286 A HN 1.374 nan 8.150 nan 0.000 0.398 287 F N -0.046 119.832 119.950 -0.119 0.000 2.978 287 F HA 0.735 5.262 4.527 -0.001 0.000 0.324 287 F C 0.289 175.989 175.800 -0.166 0.000 1.157 287 F CA -0.650 57.272 58.000 -0.132 0.000 0.879 287 F CB 0.425 39.335 39.000 -0.149 0.000 1.364 287 F HN 0.921 nan 8.300 nan 0.000 0.465 288 G N 0.924 109.768 108.800 0.073 0.000 2.313 288 G HA2 0.523 4.482 3.960 -0.002 0.000 0.250 288 G HA3 0.523 4.482 3.960 -0.002 0.000 0.250 288 G C -0.787 174.020 174.900 -0.154 0.000 1.281 288 G CA 0.269 45.319 45.100 -0.084 0.000 0.917 288 G HN 1.581 nan 8.290 nan 0.000 0.501 289 V N 0.298 120.040 119.914 -0.287 0.000 3.188 289 V HA 0.769 4.888 4.120 -0.002 0.000 0.305 289 V C -2.924 172.971 176.094 -0.332 0.000 1.232 289 V CA -2.901 59.190 62.300 -0.348 0.000 1.043 289 V CB 2.166 33.824 31.823 -0.275 0.000 1.068 289 V HN 0.484 nan 8.190 nan 0.000 0.439 290 P HA 0.471 nan 4.420 nan 0.000 0.276 290 P C -0.708 176.462 177.300 -0.218 0.000 1.235 290 P CA -0.009 62.806 63.100 -0.475 0.000 0.772 290 P CB 1.045 32.125 31.700 -1.033 0.000 0.871 291 V N 1.289 121.120 119.914 -0.139 0.000 2.841 291 V HA 0.556 4.675 4.120 -0.002 0.000 0.310 291 V C -0.442 175.631 176.094 -0.034 0.000 1.090 291 V CA -1.233 61.019 62.300 -0.081 0.000 0.930 291 V CB 2.395 34.161 31.823 -0.094 0.000 1.014 291 V HN 0.325 nan 8.190 nan 0.000 0.425 292 R N 3.532 124.025 120.500 -0.013 0.000 2.216 292 R HA 0.569 4.908 4.340 -0.002 0.000 0.332 292 R C -0.876 175.425 176.300 0.001 0.000 1.056 292 R CA -0.490 55.616 56.100 0.011 0.000 0.901 292 R CB 0.596 30.908 30.300 0.021 0.000 1.039 292 R HN 0.865 nan 8.270 nan 0.000 0.456 293 L N 3.736 124.963 121.223 0.007 0.000 2.350 293 L HA 0.561 4.900 4.340 -0.002 0.000 0.275 293 L C 0.858 177.743 176.870 0.027 0.000 1.099 293 L CA -0.165 54.680 54.840 0.009 0.000 0.808 293 L CB 1.627 43.690 42.059 0.006 0.000 1.149 293 L HN 0.870 nan 8.230 nan 0.000 0.442 294 G N 0.185 109.001 108.800 0.027 0.000 2.561 294 G HA2 0.173 4.132 3.960 -0.002 0.000 0.310 294 G HA3 0.173 4.132 3.960 -0.002 0.000 0.310 294 G C 0.082 175.004 174.900 0.037 0.000 1.292 294 G CA -0.131 44.991 45.100 0.037 0.000 0.811 294 G HN 0.401 nan 8.290 nan 0.000 0.482 295 S N 0.167 115.891 115.700 0.039 0.000 2.402 295 S HA -0.132 4.337 4.470 -0.002 0.000 0.233 295 S C 1.874 176.492 174.600 0.031 0.000 1.030 295 S CA 1.554 59.778 58.200 0.040 0.000 1.003 295 S CB -0.183 63.039 63.200 0.036 0.000 0.813 295 S HN 0.522 nan 8.310 nan 0.000 0.477 296 N N 0.447 119.158 118.700 0.020 0.000 2.398 296 N HA 0.192 4.931 4.740 -0.002 0.000 0.188 296 N C 1.217 176.728 175.510 0.003 0.000 1.122 296 N CA 0.801 53.857 53.050 0.009 0.000 0.866 296 N CB 0.528 39.016 38.487 0.001 0.000 0.970 296 N HN 0.481 nan 8.380 nan 0.000 0.462 297 G N 0.333 109.138 108.800 0.009 0.000 3.035 297 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.242 297 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.242 297 G C -0.594 174.299 174.900 -0.010 0.000 1.524 297 G CA -0.181 44.920 45.100 0.002 0.000 1.038 297 G HN 0.062 nan 8.290 nan 0.000 0.561 298 V N 3.514 123.411 119.914 -0.029 0.000 2.427 298 V HA 0.431 4.550 4.120 -0.002 0.000 0.268 298 V C 0.660 176.735 176.094 -0.031 0.000 1.046 298 V CA -0.248 62.028 62.300 -0.039 0.000 0.970 298 V CB 1.143 32.927 31.823 -0.066 0.000 1.001 298 V HN 0.550 nan 8.190 nan 0.000 0.476 302 I N 2.304 122.840 120.570 -0.058 0.000 2.321 302 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 302 I C -0.505 175.570 176.117 -0.071 0.000 0.998 302 I CA -1.173 60.087 61.300 -0.067 0.000 1.227 302 I CB 1.671 39.629 38.000 -0.070 0.000 1.368 302 I HN 0.356 nan 8.210 nan 0.000 0.466 303 V N 6.324 126.201 119.914 -0.061 0.000 2.406 303 V HA 0.179 4.298 4.120 -0.002 0.000 0.272 303 V C 0.169 176.195 176.094 -0.113 0.000 1.043 303 V CA -0.642 61.644 62.300 -0.023 0.000 0.915 303 V CB 0.850 32.743 31.823 0.116 0.000 0.988 303 V HN 0.675 nan 8.190 nan 0.000 0.466 304 E N 5.086 125.164 120.200 -0.203 0.000 1.986 304 E HA 0.177 4.526 4.350 -0.002 0.000 0.264 304 E C -0.871 175.688 176.600 -0.068 0.000 1.023 304 E CA -0.471 55.580 56.400 -0.583 0.000 0.834 304 E CB 0.522 29.714 29.700 -0.846 0.000 1.111 304 E HN 0.594 nan 8.360 nan 0.000 0.417 305 W N 1.717 123.053 121.300 0.059 0.000 2.193 305 W HA 0.024 4.683 4.660 -0.002 0.000 0.338 305 W C 0.775 177.379 176.519 0.142 0.000 1.310 305 W CA -0.633 56.792 57.345 0.132 0.000 1.243 305 W CB 0.058 29.644 29.460 0.211 0.000 1.165 305 W HN 0.344 nan 8.180 nan 0.000 0.566 306 D N 3.078 123.653 120.400 0.291 0.000 2.422 306 D HA 0.251 4.890 4.640 -0.002 0.000 0.227 306 D C -0.197 176.233 176.300 0.217 0.000 1.190 306 D CA -0.011 54.107 54.000 0.197 0.000 0.905 306 D CB 0.060 40.924 40.800 0.106 0.000 1.034 306 D HN 0.131 nan 8.370 nan 0.000 0.507 307 L N 2.236 123.617 121.223 0.264 0.000 2.456 307 L HA 0.248 4.587 4.340 -0.002 0.000 0.257 307 L C 1.050 178.023 176.870 0.173 0.000 1.162 307 L CA -1.024 53.955 54.840 0.232 0.000 0.808 307 L CB 0.586 42.791 42.059 0.244 0.000 1.136 307 L HN 0.350 nan 8.230 nan 0.000 0.466 308 D N -1.137 119.366 120.400 0.170 0.000 2.383 308 D HA -0.005 4.634 4.640 -0.002 0.000 0.248 308 D C 0.382 176.774 176.300 0.153 0.000 1.170 308 D CA -0.414 53.683 54.000 0.161 0.000 0.977 308 D CB 0.577 41.492 40.800 0.192 0.000 1.120 308 D HN 0.424 nan 8.370 nan 0.000 0.481 309 D N -0.632 119.855 120.400 0.146 0.000 2.123 309 D HA -0.230 4.409 4.640 -0.002 0.000 0.196 309 D C 1.578 177.979 176.300 0.168 0.000 0.992 309 D CA 1.335 55.416 54.000 0.134 0.000 0.833 309 D CB -0.480 40.389 40.800 0.115 0.000 0.954 309 D HN 0.539 nan 8.370 nan 0.000 0.455 310 Y N 1.993 122.330 120.300 0.062 0.000 2.128 310 Y HA -0.198 4.351 4.550 -0.002 0.000 0.284 310 Y C 2.082 178.016 175.900 0.056 0.000 1.154 310 Y CA 1.681 59.812 58.100 0.053 0.000 1.149 310 Y CB -0.380 38.113 38.460 0.056 0.000 0.976 310 Y HN -0.029 nan 8.280 nan 0.000 0.505 311 E N -0.177 119.981 120.200 -0.070 0.000 2.072 311 E HA -0.236 4.113 4.350 -0.002 0.000 0.191 311 E C 2.219 178.768 176.600 -0.085 0.000 0.985 311 E CA 1.415 57.714 56.400 -0.170 0.000 0.801 311 E CB -0.201 29.499 29.700 0.000 0.000 0.750 311 E HN 0.633 nan 8.360 nan 0.000 0.452 312 Q N 0.024 119.838 119.800 0.023 0.000 2.181 312 Q HA -0.209 4.130 4.340 -0.002 0.000 0.205 312 Q C 2.223 178.239 176.000 0.026 0.000 0.980 312 Q CA 1.681 57.520 55.803 0.060 0.000 0.862 312 Q CB -0.343 28.452 28.738 0.096 0.000 0.905 312 Q HN 0.528 nan 8.270 nan 0.000 0.429 313 D N 1.071 121.472 120.400 0.002 0.000 2.097 313 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 313 D C 1.894 178.147 176.300 -0.078 0.000 0.984 313 D CA 1.143 55.139 54.000 -0.006 0.000 0.826 313 D CB -0.628 40.194 40.800 0.037 0.000 0.973 313 D HN 0.146 nan 8.370 nan 0.000 0.460 314 L N -0.924 120.201 121.223 -0.163 0.000 2.083 314 L HA -0.061 4.278 4.340 -0.002 0.000 0.209 314 L C 2.929 179.639 176.870 -0.267 0.000 1.083 314 L CA 1.498 56.205 54.840 -0.222 0.000 0.752 314 L CB -0.437 41.433 42.059 -0.316 0.000 0.899 314 L HN 0.333 nan 8.230 nan 0.000 0.433 315 M N 0.153 119.598 119.600 -0.259 0.000 2.067 315 M HA -0.193 4.286 4.480 -0.002 0.000 0.260 315 M C 2.442 178.469 176.300 -0.455 0.000 1.069 315 M CA 2.091 57.161 55.300 -0.384 0.000 1.117 315 M CB -0.122 32.351 32.600 -0.212 0.000 1.334 315 M HN 0.225 nan 8.290 nan 0.000 0.407 316 A N 0.186 122.896 122.820 -0.185 0.000 1.940 316 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 316 A C 1.637 179.059 177.584 -0.271 0.000 1.176 316 A CA 2.277 54.190 52.037 -0.207 0.000 0.631 316 A CB -1.098 17.957 19.000 0.093 0.000 0.814 316 A HN 0.595 nan 8.150 nan 0.000 0.446 317 D N -0.006 120.265 120.400 -0.215 0.000 2.106 317 D HA -0.104 4.535 4.640 -0.002 0.000 0.191 317 D C 2.296 178.440 176.300 -0.259 0.000 0.997 317 D CA 1.876 55.763 54.000 -0.188 0.000 0.834 317 D CB -0.456 40.250 40.800 -0.157 0.000 0.956 317 D HN 0.409 nan 8.370 nan 0.000 0.448 318 A N 0.693 123.283 122.820 -0.384 0.000 1.902 318 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 318 A C 2.281 179.558 177.584 -0.513 0.000 1.181 318 A CA 2.393 54.153 52.037 -0.462 0.000 0.623 318 A CB -0.875 17.733 19.000 -0.653 0.000 0.818 318 A HN 0.243 nan 8.150 nan 0.000 0.443 319 A N -0.635 121.758 122.820 -0.712 0.000 1.865 319 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 319 A C 2.208 179.666 177.584 -0.209 0.000 1.191 319 A CA 2.865 54.614 52.037 -0.480 0.000 0.623 319 A CB -1.290 17.211 19.000 -0.831 0.000 0.826 319 A HN 0.776 nan 8.150 nan 0.000 0.444 320 E N 0.267 120.344 120.200 -0.205 0.000 2.023 320 E HA -0.286 4.063 4.350 -0.002 0.000 0.196 320 E C 2.106 178.670 176.600 -0.061 0.000 1.003 320 E CA 2.105 58.450 56.400 -0.091 0.000 0.809 320 E CB -0.801 28.856 29.700 -0.072 0.000 0.755 320 E HN 0.754 nan 8.360 nan 0.000 0.449 321 K N -0.181 120.167 120.400 -0.087 0.000 2.059 321 K HA -0.160 4.159 4.320 -0.002 0.000 0.212 321 K C 2.349 178.935 176.600 -0.022 0.000 1.050 321 K CA 1.915 58.167 56.287 -0.058 0.000 0.927 321 K CB -0.391 32.060 32.500 -0.081 0.000 0.714 321 K HN 0.407 nan 8.250 nan 0.000 0.447 322 L N 0.563 121.775 121.223 -0.018 0.000 2.217 322 L HA -0.089 4.250 4.340 -0.002 0.000 0.211 322 L C 2.704 179.631 176.870 0.094 0.000 1.107 322 L CA 0.911 55.778 54.840 0.046 0.000 0.783 322 L CB -0.277 41.822 42.059 0.066 0.000 0.919 322 L HN 0.300 nan 8.230 nan 0.000 0.442 323 S N -0.164 115.577 115.700 0.069 0.000 2.355 323 S HA -0.182 4.287 4.470 -0.002 0.000 0.222 323 S C 1.663 176.327 174.600 0.107 0.000 1.031 323 S CA 1.448 59.708 58.200 0.099 0.000 0.993 323 S CB -0.126 63.115 63.200 0.069 0.000 0.859 323 S HN 0.377 nan 8.310 nan 0.000 0.453 324 D N 1.220 121.655 120.400 0.058 0.000 2.097 324 D HA -0.099 4.540 4.640 -0.002 0.000 0.195 324 D C 2.295 178.618 176.300 0.039 0.000 0.989 324 D CA 1.191 55.215 54.000 0.040 0.000 0.827 324 D CB -0.631 40.177 40.800 0.014 0.000 0.966 324 D HN 0.577 nan 8.370 nan 0.000 0.456 325 Q N -0.658 119.166 119.800 0.039 0.000 2.112 325 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 325 Q C 2.112 178.125 176.000 0.022 0.000 0.987 325 Q CA 1.206 57.023 55.803 0.024 0.000 0.858 325 Q CB -0.248 28.507 28.738 0.027 0.000 0.905 325 Q HN 0.400 nan 8.270 nan 0.000 0.420 326 Y N 1.653 121.957 120.300 0.007 0.000 2.163 326 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 326 Y C 2.007 177.917 175.900 0.015 0.000 1.136 326 Y CA 1.854 59.965 58.100 0.017 0.000 1.147 326 Y CB -0.199 38.288 38.460 0.045 0.000 0.987 326 Y HN 0.102 nan 8.280 nan 0.000 0.509 327 D N 0.159 120.587 120.400 0.048 0.000 2.182 327 D HA -0.196 4.443 4.640 -0.002 0.000 0.201 327 D C 2.050 178.290 176.300 -0.099 0.000 0.986 327 D CA 1.085 55.082 54.000 -0.005 0.000 0.847 327 D CB -0.224 40.614 40.800 0.063 0.000 0.942 327 D HN 0.155 nan 8.370 nan 0.000 0.467 328 K N 0.633 120.979 120.400 -0.091 0.000 2.283 328 K HA -0.084 4.235 4.320 -0.002 0.000 0.202 328 K C 1.578 178.090 176.600 -0.147 0.000 1.048 328 K CA 0.642 56.874 56.287 -0.092 0.000 0.948 328 K CB -0.165 32.298 32.500 -0.061 0.000 0.742 328 K HN 0.479 nan 8.250 nan 0.000 0.458 329 I N -0.901 119.517 120.570 -0.253 0.000 3.856 329 I HA 0.163 4.332 4.170 -0.002 0.000 0.330 329 I C 0.358 176.234 176.117 -0.402 0.000 1.546 329 I CA -0.726 60.395 61.300 -0.297 0.000 1.132 329 I CB 0.309 38.119 38.000 -0.317 0.000 1.157 329 I HN -0.157 nan 8.210 nan 0.000 0.440 330 S N 0.000 115.481 115.700 -0.365 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 330 S CA 0.000 58.033 58.200 -0.279 0.000 1.107 330 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517