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 1t5c_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGAVAVCVRV RPLNSREESL GETAQVYWKT DNNVIYQVDG SKSFNFDRVF DATA SEQUENCE HGNETTKNVY EEIAAPIIDS AIQGYNGTIF AYGQTASGKT YTMMGSEDHL DATA SEQUENCE GVIPRAIHDI FQKIKKFPDR EFLLRVSYME IYNETITDLL CGTQKMKPLI DATA SEQUENCE IREDVNRNVY VADLTEEVVY TSEMALKWIT KGEKSRHYGE TKMNQRSSRS DATA SEQUENCE HTIFRMILES REKXXXXXXX GSVKVSHLNL VDLAGSERAA XXXXXXXRLK DATA SEQUENCE EGCNINRSLF ILGQVIKKLS DGQVGGFINY RDSKLTRILQ NSLGGNAKTR DATA SEQUENCE IICTITPVSF DETLTALQFA STAKYMKNTP YVNEVS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.573 176.600 -0.046 0.000 1.382 4 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 4 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 5 G N 1.323 110.100 108.800 -0.039 0.000 2.314 5 G HA2 -0.189 3.773 3.960 0.003 0.000 0.292 5 G HA3 -0.189 3.773 3.960 0.003 0.000 0.292 5 G C 0.715 175.578 174.900 -0.061 0.000 1.059 5 G CA 0.923 45.994 45.100 -0.048 0.000 0.982 5 G HN 0.830 nan 8.290 nan 0.000 0.505 6 A N -1.517 121.271 122.820 -0.054 0.000 2.015 6 A HA 0.478 4.800 4.320 0.003 0.000 0.219 6 A C 1.209 178.766 177.584 -0.045 0.000 1.163 6 A CA 1.761 53.761 52.037 -0.061 0.000 0.646 6 A CB 0.416 19.393 19.000 -0.038 0.000 0.806 6 A HN 1.213 nan 8.150 nan 0.000 0.448 7 V N -0.612 119.279 119.914 -0.038 0.000 2.577 7 V HA 0.689 4.811 4.120 0.003 0.000 0.303 7 V C -0.309 175.759 176.094 -0.044 0.000 1.042 7 V CA -0.145 62.136 62.300 -0.033 0.000 0.872 7 V CB 1.264 33.067 31.823 -0.033 0.000 0.998 7 V HN 0.548 nan 8.190 nan 0.000 0.423 8 A N 4.326 127.127 122.820 -0.031 0.000 2.449 8 A HA 0.964 5.286 4.320 0.003 0.000 0.302 8 A C -1.342 176.232 177.584 -0.016 0.000 1.048 8 A CA -0.573 51.447 52.037 -0.028 0.000 0.708 8 A CB 2.138 21.127 19.000 -0.019 0.000 1.274 8 A HN 0.687 nan 8.150 nan 0.000 0.410 9 V N 0.547 120.454 119.914 -0.012 0.000 2.823 9 V HA 0.707 4.829 4.120 0.003 0.000 0.312 9 V C 0.019 176.088 176.094 -0.042 0.000 1.072 9 V CA -0.377 61.904 62.300 -0.033 0.000 0.937 9 V CB 1.441 33.240 31.823 -0.039 0.000 1.013 9 V HN 1.648 nan 8.190 nan 0.000 0.430 10 C N 2.055 121.277 119.300 -0.131 0.000 3.291 10 C HA 0.962 5.424 4.460 0.003 0.000 0.316 10 C C -0.896 173.921 174.990 -0.290 0.000 1.391 10 C CA -0.675 58.259 59.018 -0.140 0.000 1.394 10 C CB 1.244 29.048 27.740 0.106 0.000 1.744 10 C HN 0.650 nan 8.230 nan 0.000 0.461 11 V N 1.161 120.929 119.914 -0.242 0.000 2.823 11 V HA 0.751 4.873 4.120 0.003 0.000 0.312 11 V C -0.361 175.753 176.094 0.034 0.000 1.072 11 V CA -0.443 61.717 62.300 -0.234 0.000 0.937 11 V CB 1.935 33.516 31.823 -0.403 0.000 1.013 11 V HN 1.050 nan 8.190 nan 0.000 0.430 12 R N 2.162 122.678 120.500 0.027 0.000 2.561 12 R HA 0.780 5.122 4.340 0.003 0.000 0.297 12 R C -1.905 174.405 176.300 0.018 0.000 0.969 12 R CA -0.416 55.740 56.100 0.092 0.000 0.879 12 R CB 2.106 32.431 30.300 0.042 0.000 1.178 12 R HN 0.536 nan 8.270 nan 0.000 0.445 13 V N 4.716 124.654 119.914 0.041 0.000 2.398 13 V HA 0.399 4.521 4.120 0.003 0.000 0.286 13 V C 0.348 176.443 176.094 0.001 0.000 1.026 13 V CA -0.825 61.484 62.300 0.015 0.000 0.868 13 V CB 1.291 33.144 31.823 0.049 0.000 0.982 13 V HN 0.732 nan 8.190 nan 0.000 0.443 14 R N 5.671 126.154 120.500 -0.029 0.000 2.489 14 R HA 0.245 4.587 4.340 0.003 0.000 0.287 14 R C -2.376 173.904 176.300 -0.034 0.000 1.053 14 R CA -1.171 54.890 56.100 -0.066 0.000 1.036 14 R CB 0.767 31.021 30.300 -0.076 0.000 0.966 14 R HN 0.447 nan 8.270 nan 0.000 0.432 15 P HA -0.004 nan 4.420 nan 0.000 0.270 15 P C -0.693 176.600 177.300 -0.012 0.000 1.223 15 P CA -0.032 63.059 63.100 -0.016 0.000 0.785 15 P CB 0.512 32.191 31.700 -0.035 0.000 0.923 16 L N 2.718 123.949 121.223 0.013 0.000 2.312 16 L HA 0.230 4.572 4.340 0.003 0.000 0.281 16 L C 1.169 178.043 176.870 0.007 0.000 1.070 16 L CA -0.462 54.389 54.840 0.018 0.000 0.805 16 L CB 0.577 42.658 42.059 0.037 0.000 1.174 16 L HN 0.309 nan 8.230 nan 0.000 0.434 17 N N 1.362 120.064 118.700 0.003 0.000 2.485 17 N HA -0.008 4.734 4.740 0.003 0.000 0.199 17 N C 0.087 175.602 175.510 0.009 0.000 1.236 17 N CA 0.108 53.158 53.050 -0.000 0.000 0.852 17 N CB 0.077 38.562 38.487 -0.003 0.000 1.018 17 N HN 0.710 nan 8.380 nan 0.000 0.457 18 S N -0.956 114.753 115.700 0.016 0.000 3.636 18 S HA 0.607 5.079 4.470 0.003 0.000 0.304 18 S C -0.104 174.509 174.600 0.022 0.000 1.165 18 S CA -0.628 57.583 58.200 0.018 0.000 1.244 18 S CB 2.065 65.278 63.200 0.022 0.000 1.621 18 S HN 0.033 nan 8.310 nan 0.000 0.537 19 R N 0.306 120.819 120.500 0.023 0.000 2.511 19 R HA 0.309 4.651 4.340 0.003 0.000 0.039 19 R C -1.452 174.859 176.300 0.018 0.000 0.503 19 R CA 0.728 56.841 56.100 0.023 0.000 0.791 19 R CB -0.724 29.589 30.300 0.021 0.000 0.854 19 R HN 0.775 nan 8.270 nan 0.000 0.578 20 E N 0.317 120.527 120.200 0.018 0.000 2.307 20 E HA 0.587 4.939 4.350 0.003 0.000 0.280 20 E C -1.412 175.198 176.600 0.017 0.000 0.900 20 E CA -0.299 56.110 56.400 0.015 0.000 0.790 20 E CB 1.078 30.785 29.700 0.011 0.000 1.261 20 E HN 0.230 nan 8.360 nan 0.000 0.405 21 E N 1.150 121.361 120.200 0.019 0.000 2.373 21 E HA 0.161 4.513 4.350 0.003 0.000 0.272 21 E C -1.379 175.235 176.600 0.023 0.000 1.231 21 E CA -0.401 56.011 56.400 0.020 0.000 0.906 21 E CB 0.382 30.095 29.700 0.022 0.000 1.397 21 E HN 0.579 nan 8.360 nan 0.000 0.410 22 S N 0.787 116.501 115.700 0.023 0.000 4.448 22 S HA -0.132 4.340 4.470 0.003 0.000 0.534 22 S C 0.482 175.101 174.600 0.033 0.000 1.024 22 S CA 0.989 59.205 58.200 0.026 0.000 0.994 22 S CB -0.347 62.868 63.200 0.025 0.000 0.900 22 S HN 0.739 nan 8.310 nan 0.000 0.467 23 L N 1.570 122.809 121.223 0.027 0.000 3.191 23 L HA -0.009 4.333 4.340 0.003 0.000 0.509 23 L C 1.167 178.048 176.870 0.019 0.000 1.270 23 L CA 0.313 55.169 54.840 0.026 0.000 0.924 23 L CB -1.337 40.741 42.059 0.032 0.000 1.935 23 L HN 1.632 nan 8.230 nan 0.000 0.650 24 G N 0.991 109.801 108.800 0.017 0.000 3.879 24 G HA2 -0.389 3.573 3.960 0.003 0.000 0.318 24 G HA3 -0.389 3.573 3.960 0.003 0.000 0.318 24 G C 0.294 175.202 174.900 0.012 0.000 1.344 24 G CA 0.632 45.740 45.100 0.013 0.000 1.024 24 G HN 0.608 nan 8.290 nan 0.000 0.681 25 E N 1.331 121.538 120.200 0.011 0.000 2.370 25 E HA 0.529 4.881 4.350 0.003 0.000 0.194 25 E C -0.020 176.587 176.600 0.010 0.000 1.057 25 E CA 0.658 57.064 56.400 0.009 0.000 1.011 25 E CB 0.668 30.371 29.700 0.006 0.000 1.132 25 E HN 0.523 nan 8.360 nan 0.000 0.450 26 T N -0.336 114.227 114.554 0.015 0.000 3.199 26 T HA 0.308 4.660 4.350 0.003 0.000 0.417 26 T C -1.305 173.412 174.700 0.028 0.000 1.608 26 T CA -0.347 61.764 62.100 0.019 0.000 1.018 26 T CB 0.191 69.064 68.868 0.009 0.000 1.671 26 T HN 0.220 nan 8.240 nan 0.000 0.464 27 A N 2.655 125.501 122.820 0.043 0.000 2.468 27 A HA 0.939 5.260 4.320 0.003 0.000 0.277 27 A C -0.599 177.028 177.584 0.072 0.000 1.203 27 A CA -0.609 51.471 52.037 0.072 0.000 0.932 27 A CB 1.150 20.204 19.000 0.090 0.000 1.438 27 A HN 0.693 nan 8.150 nan 0.000 0.468 28 Q N -0.615 119.267 119.800 0.136 0.000 2.345 28 Q HA 0.554 4.895 4.340 0.003 0.000 0.268 28 Q C -1.583 174.510 176.000 0.156 0.000 1.054 28 Q CA -0.787 55.041 55.803 0.041 0.000 0.835 28 Q CB 2.422 31.023 28.738 -0.228 0.000 1.339 28 Q HN 0.410 nan 8.270 nan 0.000 0.447 29 V N 3.262 123.186 119.914 0.016 0.000 2.318 29 V HA 0.105 4.227 4.120 0.003 0.000 0.271 29 V C -0.634 175.484 176.094 0.039 0.000 1.030 29 V CA -0.068 62.311 62.300 0.132 0.000 0.844 29 V CB 0.132 32.002 31.823 0.079 0.000 1.015 29 V HN 0.781 nan 8.190 nan 0.000 0.460 30 Y N 2.565 122.907 120.300 0.070 0.000 2.462 30 Y HA 0.286 4.838 4.550 0.003 0.000 0.261 30 Y C 0.192 175.850 175.900 -0.403 0.000 1.146 30 Y CA -0.812 57.196 58.100 -0.153 0.000 1.283 30 Y CB 0.237 38.616 38.460 -0.135 0.000 1.090 30 Y HN 0.541 nan 8.280 nan 0.000 0.526 31 W N -0.199 121.254 121.300 0.255 0.000 3.127 31 W HA 0.633 5.295 4.660 0.003 0.000 0.330 31 W C -0.614 175.929 176.519 0.041 0.000 1.187 31 W CA -1.168 56.270 57.345 0.155 0.000 1.198 31 W CB 1.381 30.920 29.460 0.132 0.000 1.408 31 W HN -0.557 nan 8.180 nan 0.000 0.529 32 K N 1.065 121.554 120.400 0.149 0.000 2.469 32 K HA 0.651 4.972 4.320 0.003 0.000 0.254 32 K C -0.929 175.423 176.600 -0.414 0.000 0.939 32 K CA -0.819 55.404 56.287 -0.106 0.000 0.812 32 K CB 2.690 35.139 32.500 -0.085 0.000 1.301 32 K HN 0.510 nan 8.250 nan 0.000 0.433 33 T N -1.237 113.170 114.554 -0.244 0.000 2.841 33 T HA 0.473 4.825 4.350 0.003 0.000 0.283 33 T C -1.027 173.615 174.700 -0.096 0.000 1.000 33 T CA -0.786 61.200 62.100 -0.191 0.000 0.977 33 T CB 1.772 70.633 68.868 -0.012 0.000 0.979 33 T HN 0.481 nan 8.240 nan 0.000 0.446 34 D N 2.508 122.906 120.400 -0.003 0.000 2.863 34 D HA 0.385 5.026 4.640 0.003 0.000 0.245 34 D C 0.446 176.823 176.300 0.129 0.000 1.211 34 D CA 0.003 54.080 54.000 0.128 0.000 0.888 34 D CB 1.403 42.391 40.800 0.313 0.000 1.483 34 D HN 0.951 nan 8.370 nan 0.000 0.533 35 N N 3.211 121.966 118.700 0.091 0.000 1.202 35 N HA -0.279 4.463 4.740 0.003 0.000 0.108 35 N C -0.677 174.874 175.510 0.068 0.000 0.816 35 N CA 0.870 53.964 53.050 0.072 0.000 0.848 35 N CB -0.786 37.746 38.487 0.075 0.000 0.972 35 N HN 0.525 nan 8.380 nan 0.000 0.645 36 N N 0.452 119.190 118.700 0.063 0.000 2.714 36 N HA 0.310 5.052 4.740 0.003 0.000 0.298 36 N C -1.069 174.510 175.510 0.114 0.000 1.298 36 N CA 0.081 53.171 53.050 0.067 0.000 1.007 36 N CB 0.442 38.951 38.487 0.037 0.000 1.318 36 N HN 0.263 nan 8.380 nan 0.000 0.516 37 V N 0.933 120.930 119.914 0.139 0.000 2.876 37 V HA 0.491 4.613 4.120 0.003 0.000 0.312 37 V C -0.349 175.844 176.094 0.165 0.000 1.085 37 V CA -0.934 61.478 62.300 0.187 0.000 0.945 37 V CB 3.202 35.166 31.823 0.234 0.000 1.017 37 V HN 0.131 nan 8.190 nan 0.000 0.428 38 I N 5.162 125.872 120.570 0.232 0.000 2.439 38 I HA 0.644 4.816 4.170 0.003 0.000 0.285 38 I C -1.383 174.962 176.117 0.380 0.000 1.021 38 I CA -0.439 60.958 61.300 0.160 0.000 1.091 38 I CB 1.031 39.144 38.000 0.187 0.000 1.242 38 I HN 0.782 nan 8.210 nan 0.000 0.439 39 Y N 4.656 125.222 120.300 0.444 0.000 2.562 39 Y HA 0.612 5.164 4.550 0.003 0.000 0.343 39 Y C -0.730 175.431 175.900 0.434 0.000 1.025 39 Y CA -1.260 57.103 58.100 0.439 0.000 1.082 39 Y CB 0.584 39.179 38.460 0.225 0.000 1.264 39 Y HN 0.594 nan 8.280 nan 0.000 0.478 40 Q N 0.398 120.442 119.800 0.407 0.000 2.259 40 Q HA 0.460 4.802 4.340 0.003 0.000 0.246 40 Q C 0.109 176.168 176.000 0.098 0.000 0.920 40 Q CA -0.740 55.023 55.803 -0.067 0.000 0.895 40 Q CB 1.995 30.440 28.738 -0.489 0.000 1.220 40 Q HN 0.648 nan 8.270 nan 0.000 0.439 41 V N 1.009 120.922 119.914 -0.003 0.000 2.235 41 V HA -0.258 3.864 4.120 0.003 0.000 0.244 41 V C 0.409 176.496 176.094 -0.012 0.000 1.036 41 V CA 2.044 64.354 62.300 0.017 0.000 1.001 41 V CB -0.321 31.450 31.823 -0.087 0.000 0.643 41 V HN 0.917 nan 8.190 nan 0.000 0.463 42 D N 0.670 121.021 120.400 -0.082 0.000 2.485 42 D HA 0.552 5.194 4.640 0.003 0.000 0.256 42 D C 0.108 176.362 176.300 -0.076 0.000 1.141 42 D CA 0.654 54.609 54.000 -0.076 0.000 0.942 42 D CB 0.892 41.633 40.800 -0.100 0.000 1.003 42 D HN 0.530 nan 8.370 nan 0.000 0.507 43 G N -0.620 108.157 108.800 -0.039 0.000 2.506 43 G HA2 0.278 4.240 3.960 0.003 0.000 0.292 43 G HA3 0.278 4.240 3.960 0.003 0.000 0.292 43 G C 0.130 175.039 174.900 0.015 0.000 1.425 43 G CA -0.567 44.524 45.100 -0.015 0.000 0.788 43 G HN 0.067 nan 8.290 nan 0.000 0.490 44 S N -1.190 114.530 115.700 0.033 0.000 2.540 44 S HA 0.273 4.745 4.470 0.003 0.000 0.218 44 S C 0.525 175.157 174.600 0.052 0.000 0.977 44 S CA -0.068 58.149 58.200 0.029 0.000 0.918 44 S CB 0.013 63.218 63.200 0.009 0.000 0.806 44 S HN 0.438 nan 8.310 nan 0.000 0.496 45 K N 2.601 123.068 120.400 0.112 0.000 2.276 45 K HA 0.467 4.789 4.320 0.003 0.000 0.283 45 K C -0.126 176.603 176.600 0.215 0.000 1.044 45 K CA -0.059 56.307 56.287 0.132 0.000 0.944 45 K CB 1.081 33.765 32.500 0.307 0.000 1.012 45 K HN 0.423 nan 8.250 nan 0.000 0.472 46 S N 2.412 118.112 115.700 -0.000 0.000 2.588 46 S HA 0.718 5.189 4.470 0.003 0.000 0.275 46 S C -1.256 173.213 174.600 -0.218 0.000 1.130 46 S CA -0.937 57.351 58.200 0.147 0.000 0.855 46 S CB 0.853 64.153 63.200 0.165 0.000 1.116 46 S HN 0.345 nan 8.310 nan 0.000 0.472 47 F N 0.826 120.853 119.950 0.128 0.000 2.569 47 F HA 0.515 5.044 4.527 0.003 0.000 0.312 47 F C -0.064 175.612 175.800 -0.206 0.000 1.109 47 F CA -0.688 57.262 58.000 -0.084 0.000 0.919 47 F CB 2.260 41.214 39.000 -0.076 0.000 1.211 47 F HN 0.684 nan 8.300 nan 0.000 0.446 48 N N 1.903 120.452 118.700 -0.253 0.000 2.424 48 N HA 0.655 5.397 4.740 0.003 0.000 0.271 48 N C -1.690 173.487 175.510 -0.555 0.000 0.985 48 N CA -0.232 52.664 53.050 -0.257 0.000 0.921 48 N CB 0.822 39.224 38.487 -0.142 0.000 1.149 48 N HN 0.306 nan 8.380 nan 0.000 0.492 49 F N 0.036 120.006 119.950 0.034 0.000 2.576 49 F HA 0.203 4.732 4.527 0.003 0.000 0.313 49 F C 0.632 176.406 175.800 -0.044 0.000 1.078 49 F CA -1.191 56.797 58.000 -0.020 0.000 0.921 49 F CB 1.574 40.556 39.000 -0.030 0.000 1.232 49 F HN 0.469 nan 8.300 nan 0.000 0.459 50 D N 0.440 120.914 120.400 0.124 0.000 2.348 50 D HA 0.095 4.737 4.640 0.003 0.000 0.248 50 D C 0.029 176.325 176.300 -0.007 0.000 1.142 50 D CA 0.473 54.493 54.000 0.034 0.000 0.904 50 D CB 0.173 40.975 40.800 0.004 0.000 0.901 50 D HN 0.167 nan 8.370 nan 0.000 0.523 51 R N -0.350 120.147 120.500 -0.006 0.000 4.828 51 R HA 0.221 4.562 4.340 0.003 0.000 0.253 51 R C -2.395 173.773 176.300 -0.221 0.000 1.005 51 R CA -0.506 55.483 56.100 -0.185 0.000 1.405 51 R CB 0.784 30.921 30.300 -0.272 0.000 1.224 51 R HN -0.013 nan 8.270 nan 0.000 0.617 52 V N 5.565 125.308 119.914 -0.285 0.000 2.482 52 V HA 0.550 4.671 4.120 0.003 0.000 0.295 52 V C -0.453 175.478 176.094 -0.271 0.000 1.026 52 V CA -0.726 61.469 62.300 -0.175 0.000 0.856 52 V CB 1.680 33.505 31.823 0.003 0.000 1.001 52 V HN 0.499 nan 8.190 nan 0.000 0.424 53 F N 4.197 124.129 119.950 -0.030 0.000 2.411 53 F HA 0.531 5.059 4.527 0.003 0.000 0.350 53 F C 0.893 176.662 175.800 -0.051 0.000 1.114 53 F CA -0.428 57.521 58.000 -0.084 0.000 1.135 53 F CB 0.714 39.660 39.000 -0.091 0.000 1.120 53 F HN 0.741 nan 8.300 nan 0.000 0.495 54 H N -0.388 118.778 119.070 0.159 0.000 2.509 54 H HA 0.477 5.035 4.556 0.003 0.000 0.359 54 H C 1.325 176.709 175.328 0.093 0.000 1.253 54 H CA -0.742 55.364 56.048 0.095 0.000 1.373 54 H CB 0.300 30.099 29.762 0.062 0.000 1.555 54 H HN 0.654 nan 8.280 nan 0.000 0.586 55 G N -0.155 108.791 108.800 0.244 0.000 2.532 55 G HA2 -0.361 3.600 3.960 0.003 0.000 0.222 55 G HA3 -0.361 3.600 3.960 0.003 0.000 0.222 55 G C 1.300 176.288 174.900 0.146 0.000 1.102 55 G CA 0.977 46.160 45.100 0.138 0.000 0.742 55 G HN 0.778 nan 8.290 nan 0.000 0.577 56 N N 0.332 119.217 118.700 0.308 0.000 2.368 56 N HA -0.004 4.738 4.740 0.003 0.000 0.176 56 N C 0.494 176.057 175.510 0.088 0.000 1.021 56 N CA 0.087 53.276 53.050 0.230 0.000 0.888 56 N CB 0.171 38.895 38.487 0.395 0.000 0.995 56 N HN 0.447 nan 8.380 nan 0.000 0.437 57 E N 1.092 121.238 120.200 -0.088 0.000 2.392 57 E HA 0.004 4.356 4.350 0.003 0.000 0.264 57 E C 0.203 176.811 176.600 0.013 0.000 1.024 57 E CA 0.132 56.493 56.400 -0.065 0.000 0.903 57 E CB 0.716 30.354 29.700 -0.104 0.000 0.963 57 E HN 0.248 nan 8.360 nan 0.000 0.432 58 T N -0.311 114.268 114.554 0.041 0.000 2.918 58 T HA 0.114 4.465 4.350 0.003 0.000 0.283 58 T C 1.199 175.915 174.700 0.028 0.000 1.001 58 T CA -0.798 61.350 62.100 0.081 0.000 1.041 58 T CB 1.452 70.386 68.868 0.109 0.000 1.028 58 T HN 0.315 nan 8.240 nan 0.000 0.511 59 T N 0.566 115.176 114.554 0.093 0.000 2.803 59 T HA -0.118 4.234 4.350 0.003 0.000 0.269 59 T C 1.795 176.502 174.700 0.013 0.000 1.052 59 T CA 1.439 63.560 62.100 0.035 0.000 1.136 59 T CB -0.279 68.619 68.868 0.051 0.000 0.864 59 T HN 0.711 nan 8.240 nan 0.000 0.467 60 K N 1.022 121.441 120.400 0.032 0.000 2.026 60 K HA -0.138 4.184 4.320 0.003 0.000 0.208 60 K C 2.119 178.761 176.600 0.070 0.000 1.048 60 K CA 1.336 57.654 56.287 0.052 0.000 0.929 60 K CB -0.096 32.420 32.500 0.027 0.000 0.713 60 K HN 0.243 nan 8.250 nan 0.000 0.439 61 N N 0.504 119.218 118.700 0.023 0.000 2.166 61 N HA -0.139 4.603 4.740 0.003 0.000 0.186 61 N C 1.887 177.349 175.510 -0.079 0.000 1.019 61 N CA 1.262 54.328 53.050 0.026 0.000 0.856 61 N CB -0.297 38.230 38.487 0.065 0.000 0.993 61 N HN 0.035 nan 8.380 nan 0.000 0.426 62 V N 0.881 120.605 119.914 -0.316 0.000 2.343 62 V HA -0.236 3.886 4.120 0.003 0.000 0.247 62 V C 2.113 178.078 176.094 -0.214 0.000 1.051 62 V CA 1.365 63.299 62.300 -0.611 0.000 1.036 62 V CB -0.797 30.648 31.823 -0.630 0.000 0.654 62 V HN 0.228 nan 8.190 nan 0.000 0.451 63 Y N 1.425 121.634 120.300 -0.151 0.000 2.114 63 Y HA -0.225 4.327 4.550 0.004 0.000 0.284 63 Y C 2.572 178.453 175.900 -0.032 0.000 1.143 63 Y CA 2.131 60.185 58.100 -0.076 0.000 1.135 63 Y CB -0.213 38.214 38.460 -0.055 0.000 0.980 63 Y HN 0.345 nan 8.280 nan 0.000 0.499 64 E N -0.280 119.908 120.200 -0.019 0.000 2.150 64 E HA -0.196 4.155 4.350 0.003 0.000 0.193 64 E C 2.039 178.593 176.600 -0.076 0.000 0.985 64 E CA 1.409 57.784 56.400 -0.042 0.000 0.814 64 E CB -0.099 29.649 29.700 0.080 0.000 0.752 64 E HN 0.653 nan 8.360 nan 0.000 0.466 65 E N 0.005 120.197 120.200 -0.014 0.000 2.086 65 E HA -0.085 4.267 4.350 0.003 0.000 0.190 65 E C 1.980 178.582 176.600 0.003 0.000 0.975 65 E CA 0.514 56.944 56.400 0.049 0.000 0.813 65 E CB 0.286 30.118 29.700 0.221 0.000 0.768 65 E HN 0.167 nan 8.360 nan 0.000 0.457 66 I N 0.468 121.017 120.570 -0.036 0.000 2.499 66 I HA 0.003 4.175 4.170 0.003 0.000 0.243 66 I C 2.397 178.412 176.117 -0.170 0.000 1.085 66 I CA 0.764 62.030 61.300 -0.057 0.000 1.422 66 I CB -1.339 36.655 38.000 -0.010 0.000 1.165 66 I HN -0.037 nan 8.210 nan 0.000 0.440 67 A N 1.042 123.661 122.820 -0.334 0.000 1.872 67 A HA 0.026 4.348 4.320 0.003 0.000 0.214 67 A C 2.535 179.807 177.584 -0.520 0.000 1.187 67 A CA 1.696 53.467 52.037 -0.443 0.000 0.614 67 A CB -0.888 17.799 19.000 -0.522 0.000 0.826 67 A HN 0.365 nan 8.150 nan 0.000 0.442 68 A N 0.521 122.877 122.820 -0.774 0.000 1.927 68 A HA -0.132 4.189 4.320 0.003 0.000 0.220 68 A C 0.170 177.655 177.584 -0.164 0.000 1.185 68 A CA 2.179 53.977 52.037 -0.398 0.000 0.639 68 A CB -1.809 17.036 19.000 -0.258 0.000 0.820 68 A HN 0.464 nan 8.150 nan 0.000 0.451 69 P HA -0.102 nan 4.420 nan 0.000 0.220 69 P C 1.274 178.526 177.300 -0.080 0.000 1.148 69 P CA 0.689 63.738 63.100 -0.085 0.000 0.803 69 P CB -0.063 31.590 31.700 -0.079 0.000 0.782 70 I N -1.501 119.010 120.570 -0.098 0.000 2.353 70 I HA -0.141 4.031 4.170 0.003 0.000 0.248 70 I C 2.073 178.164 176.117 -0.043 0.000 1.119 70 I CA 1.125 62.381 61.300 -0.074 0.000 1.417 70 I CB -1.193 36.763 38.000 -0.072 0.000 1.078 70 I HN -0.069 nan 8.210 nan 0.000 0.421 71 I N 1.341 121.888 120.570 -0.038 0.000 2.142 71 I HA -0.274 3.897 4.170 0.003 0.000 0.240 71 I C 2.254 178.369 176.117 -0.003 0.000 1.078 71 I CA 1.531 62.830 61.300 -0.001 0.000 1.343 71 I CB -0.719 37.315 38.000 0.056 0.000 1.046 71 I HN 0.178 nan 8.210 nan 0.000 0.405 72 D N 0.042 120.445 120.400 0.004 0.000 2.116 72 D HA -0.170 4.472 4.640 0.003 0.000 0.193 72 D C 2.360 178.672 176.300 0.020 0.000 0.998 72 D CA 1.699 55.712 54.000 0.022 0.000 0.836 72 D CB -0.308 40.512 40.800 0.034 0.000 0.951 72 D HN 0.238 nan 8.370 nan 0.000 0.449 73 S N 0.395 116.106 115.700 0.017 0.000 2.382 73 S HA -0.115 4.357 4.470 0.003 0.000 0.228 73 S C 2.095 176.763 174.600 0.113 0.000 1.027 73 S CA 1.003 59.248 58.200 0.076 0.000 0.991 73 S CB -0.142 63.037 63.200 -0.034 0.000 0.823 73 S HN 0.384 nan 8.310 nan 0.000 0.469 74 A N 1.528 124.368 122.820 0.033 0.000 1.902 74 A HA -0.016 4.306 4.320 0.003 0.000 0.217 74 A C 1.989 179.545 177.584 -0.046 0.000 1.181 74 A CA 1.118 53.157 52.037 0.004 0.000 0.623 74 A CB -0.677 18.307 19.000 -0.026 0.000 0.818 74 A HN 0.504 nan 8.150 nan 0.000 0.443 75 I N -0.399 120.125 120.570 -0.077 0.000 2.614 75 I HA -0.194 3.978 4.170 0.003 0.000 0.258 75 I C 1.744 177.740 176.117 -0.202 0.000 1.189 75 I CA 0.796 61.995 61.300 -0.168 0.000 1.462 75 I CB -0.144 37.739 38.000 -0.195 0.000 1.092 75 I HN 0.307 nan 8.210 nan 0.000 0.442 76 Q N 0.354 120.094 119.800 -0.099 0.000 2.360 76 Q HA 0.178 4.519 4.340 0.003 0.000 0.202 76 Q C 1.381 177.298 176.000 -0.138 0.000 0.915 76 Q CA 0.673 56.418 55.803 -0.097 0.000 0.943 76 Q CB 0.689 29.450 28.738 0.038 0.000 1.064 76 Q HN 0.567 nan 8.270 nan 0.000 0.511 77 G N 0.211 108.940 108.800 -0.118 0.000 2.131 77 G HA2 -0.244 3.718 3.960 0.003 0.000 0.201 77 G HA3 -0.244 3.718 3.960 0.003 0.000 0.201 77 G C -0.634 174.148 174.900 -0.198 0.000 1.000 77 G CA -0.475 44.526 45.100 -0.164 0.000 0.680 77 G HN 0.221 nan 8.290 nan 0.000 0.514 78 Y N 0.883 121.145 120.300 -0.062 0.000 2.341 78 Y HA 0.523 5.074 4.550 0.001 0.000 0.337 78 Y C 0.654 176.506 175.900 -0.080 0.000 1.014 78 Y CA -1.211 56.844 58.100 -0.075 0.000 1.111 78 Y CB 1.085 39.507 38.460 -0.063 0.000 1.194 78 Y HN 0.061 nan 8.280 nan 0.000 0.462 79 N N 1.686 120.429 118.700 0.072 0.000 2.513 79 N HA 0.336 5.078 4.740 0.003 0.000 0.268 79 N C -0.100 175.416 175.510 0.009 0.000 1.180 79 N CA 0.179 53.237 53.050 0.012 0.000 0.948 79 N CB 1.336 39.791 38.487 -0.054 0.000 1.083 79 N HN 0.897 nan 8.380 nan 0.000 0.455 80 G N 0.211 109.008 108.800 -0.006 0.000 2.662 80 G HA2 0.571 4.533 3.960 0.003 0.000 0.302 80 G HA3 0.571 4.533 3.960 0.003 0.000 0.302 80 G C -1.064 173.806 174.900 -0.050 0.000 1.389 80 G CA -0.329 44.754 45.100 -0.028 0.000 0.998 80 G HN 0.353 nan 8.290 nan 0.000 0.502 81 T N 1.441 115.955 114.554 -0.068 0.000 2.912 81 T HA 0.627 4.979 4.350 0.003 0.000 0.299 81 T C -0.600 174.019 174.700 -0.136 0.000 1.052 81 T CA -0.298 61.716 62.100 -0.144 0.000 0.996 81 T CB 1.480 70.233 68.868 -0.192 0.000 1.070 81 T HN 0.423 nan 8.240 nan 0.000 0.465 82 I N 2.742 123.190 120.570 -0.204 0.000 2.534 82 I HA 0.488 4.660 4.170 0.003 0.000 0.288 82 I C -1.277 174.755 176.117 -0.143 0.000 1.077 82 I CA -0.777 60.471 61.300 -0.088 0.000 1.051 82 I CB 1.692 39.680 38.000 -0.020 0.000 1.234 82 I HN 0.514 nan 8.210 nan 0.000 0.425 83 F N 3.824 123.820 119.950 0.077 0.000 2.507 83 F HA 0.741 5.270 4.527 0.003 0.000 0.327 83 F C 0.428 176.299 175.800 0.117 0.000 1.068 83 F CA -0.728 57.339 58.000 0.112 0.000 0.965 83 F CB 1.969 41.063 39.000 0.156 0.000 1.192 83 F HN 0.407 nan 8.300 nan 0.000 0.476 84 A N 2.757 125.789 122.820 0.353 0.000 2.291 84 A HA 0.617 4.939 4.320 0.003 0.000 0.311 84 A C -2.053 175.689 177.584 0.262 0.000 1.224 84 A CA -0.500 51.678 52.037 0.236 0.000 0.821 84 A CB 0.251 19.344 19.000 0.155 0.000 1.172 84 A HN 0.678 nan 8.150 nan 0.000 0.494 85 Y N 1.793 122.150 120.300 0.096 0.000 2.425 85 Y HA 0.678 5.230 4.550 0.003 0.000 0.344 85 Y C 0.221 176.106 175.900 -0.026 0.000 0.969 85 Y CA 0.119 58.233 58.100 0.024 0.000 1.052 85 Y CB 2.012 40.489 38.460 0.028 0.000 1.215 85 Y HN 1.370 nan 8.280 nan 0.000 0.451 86 G N 4.199 112.848 108.800 -0.251 0.000 2.336 86 G HA2 0.099 4.061 3.960 0.003 0.000 0.300 86 G HA3 0.099 4.061 3.960 0.003 0.000 0.300 86 G C -1.914 172.866 174.900 -0.201 0.000 1.375 86 G CA -1.165 43.873 45.100 -0.102 0.000 0.885 86 G HN 0.756 nan 8.290 nan 0.000 0.599 87 Q N -0.203 119.524 119.800 -0.122 0.000 2.432 87 Q HA 0.380 4.721 4.340 0.003 0.000 0.264 87 Q C 0.357 176.306 176.000 -0.085 0.000 1.035 87 Q CA 0.219 55.957 55.803 -0.107 0.000 0.908 87 Q CB 0.306 29.000 28.738 -0.073 0.000 1.280 87 Q HN 0.535 nan 8.270 nan 0.000 0.455 88 T N 2.656 117.164 114.554 -0.077 0.000 2.908 88 T HA 0.193 4.545 4.350 0.003 0.000 0.301 88 T C 0.544 175.220 174.700 -0.040 0.000 1.019 88 T CA 0.907 62.973 62.100 -0.057 0.000 1.152 88 T CB 0.245 69.083 68.868 -0.050 0.000 0.966 88 T HN 0.856 nan 8.240 nan 0.000 0.540 89 A N 2.580 125.382 122.820 -0.030 0.000 2.952 89 A HA -0.197 4.125 4.320 0.003 0.000 0.252 89 A C 1.675 179.241 177.584 -0.030 0.000 1.323 89 A CA 1.135 53.158 52.037 -0.023 0.000 0.957 89 A CB -2.486 16.502 19.000 -0.021 0.000 1.130 89 A HN 1.204 nan 8.150 nan 0.000 0.799 90 S N -1.941 113.739 115.700 -0.034 0.000 2.524 90 S HA 0.457 4.928 4.470 0.003 0.000 0.216 90 S C 1.916 176.492 174.600 -0.040 0.000 0.987 90 S CA 1.216 59.392 58.200 -0.040 0.000 0.909 90 S CB 0.479 63.652 63.200 -0.045 0.000 0.781 90 S HN 2.504 nan 8.310 nan 0.000 0.521 91 G N 1.283 110.073 108.800 -0.017 0.000 2.164 91 G HA2 -0.173 3.789 3.960 0.003 0.000 0.154 91 G HA3 -0.173 3.789 3.960 0.003 0.000 0.154 91 G C 0.664 175.614 174.900 0.084 0.000 1.014 91 G CA 0.104 45.213 45.100 0.014 0.000 0.683 91 G HN 0.390 nan 8.290 nan 0.000 0.500 92 K N -0.194 120.241 120.400 0.058 0.000 2.009 92 K HA -0.068 4.254 4.320 0.003 0.000 0.210 92 K C 2.472 179.125 176.600 0.088 0.000 1.049 92 K CA 1.915 58.244 56.287 0.069 0.000 0.929 92 K CB -0.280 32.247 32.500 0.045 0.000 0.714 92 K HN 0.288 nan 8.250 nan 0.000 0.440 93 T N 0.383 114.988 114.554 0.085 0.000 2.857 93 T HA -0.141 4.211 4.350 0.003 0.000 0.266 93 T C 1.556 176.304 174.700 0.080 0.000 1.048 93 T CA 0.900 63.045 62.100 0.075 0.000 1.139 93 T CB -0.324 68.583 68.868 0.064 0.000 0.874 93 T HN 0.260 nan 8.240 nan 0.000 0.455 94 Y N 2.140 122.437 120.300 -0.006 0.000 2.165 94 Y HA -0.204 4.347 4.550 0.003 0.000 0.286 94 Y C 2.502 178.394 175.900 -0.012 0.000 1.155 94 Y CA 1.606 59.698 58.100 -0.014 0.000 1.164 94 Y CB -0.684 37.761 38.460 -0.026 0.000 0.978 94 Y HN 0.103 nan 8.280 nan 0.000 0.513 95 T N 0.474 115.154 114.554 0.209 0.000 2.857 95 T HA -0.106 4.246 4.350 0.003 0.000 0.266 95 T C 1.775 176.484 174.700 0.015 0.000 1.048 95 T CA 1.547 63.714 62.100 0.111 0.000 1.139 95 T CB -0.103 68.828 68.868 0.107 0.000 0.874 95 T HN 0.240 nan 8.240 nan 0.000 0.455 96 M N -0.355 119.259 119.600 0.023 0.000 2.287 96 M HA 0.315 4.797 4.480 0.003 0.000 0.266 96 M C 2.002 178.269 176.300 -0.055 0.000 1.079 96 M CA 1.154 56.455 55.300 0.003 0.000 1.146 96 M CB -0.667 31.957 32.600 0.041 0.000 1.374 96 M HN 0.259 nan 8.290 nan 0.000 0.435 97 M N -0.805 118.757 119.600 -0.065 0.000 2.838 97 M HA 0.391 4.873 4.480 0.003 0.000 0.251 97 M C 1.003 177.216 176.300 -0.144 0.000 1.393 97 M CA 1.123 56.362 55.300 -0.102 0.000 1.196 97 M CB -0.074 32.494 32.600 -0.053 0.000 1.276 97 M HN 0.356 nan 8.290 nan 0.000 0.541 98 G N 0.461 109.153 108.800 -0.180 0.000 2.641 98 G HA2 -0.238 3.724 3.960 0.003 0.000 0.254 98 G HA3 -0.238 3.724 3.960 0.003 0.000 0.254 98 G C -0.248 174.541 174.900 -0.184 0.000 1.315 98 G CA 0.170 45.089 45.100 -0.302 0.000 0.907 98 G HN 1.008 nan 8.290 nan 0.000 0.572 99 S N -1.752 113.846 115.700 -0.170 0.000 2.806 99 S HA 0.707 5.179 4.470 0.003 0.000 0.315 99 S C 0.839 175.409 174.600 -0.049 0.000 1.127 99 S CA 0.268 58.424 58.200 -0.073 0.000 0.918 99 S CB 2.008 65.191 63.200 -0.028 0.000 1.240 99 S HN 0.773 nan 8.310 nan 0.000 0.552 100 E N 0.549 120.736 120.200 -0.022 0.000 2.152 100 E HA -0.122 4.230 4.350 0.003 0.000 0.192 100 E C 0.724 177.311 176.600 -0.022 0.000 0.983 100 E CA 1.384 57.772 56.400 -0.022 0.000 0.818 100 E CB -0.259 29.433 29.700 -0.013 0.000 0.758 100 E HN 0.630 nan 8.360 nan 0.000 0.467 101 D N -0.463 119.951 120.400 0.023 0.000 2.149 101 D HA -0.066 4.576 4.640 0.003 0.000 0.201 101 D C 0.143 176.382 176.300 -0.102 0.000 0.972 101 D CA 1.132 55.154 54.000 0.037 0.000 0.835 101 D CB 0.102 41.031 40.800 0.215 0.000 0.966 101 D HN 0.171 nan 8.370 nan 0.000 0.476 102 H N -0.440 118.573 119.070 -0.095 0.000 2.488 102 H HA 0.335 4.892 4.556 0.003 0.000 0.237 102 H C -0.545 174.652 175.328 -0.218 0.000 1.395 102 H CA -0.516 55.446 56.048 -0.142 0.000 1.491 102 H CB 0.062 29.726 29.762 -0.164 0.000 1.567 102 H HN -0.084 nan 8.280 nan 0.000 0.508 103 L N 1.411 122.574 121.223 -0.100 0.000 2.559 103 L HA 0.085 4.427 4.340 0.003 0.000 0.282 103 L C 1.442 178.217 176.870 -0.160 0.000 1.232 103 L CA 0.349 55.114 54.840 -0.125 0.000 0.885 103 L CB 0.450 42.452 42.059 -0.094 0.000 1.131 103 L HN 0.672 nan 8.230 nan 0.000 0.498 104 G N 2.043 110.736 108.800 -0.179 0.000 2.563 104 G HA2 0.319 4.281 3.960 0.003 0.000 0.283 104 G HA3 0.319 4.281 3.960 0.003 0.000 0.283 104 G C 0.981 175.797 174.900 -0.139 0.000 1.309 104 G CA -0.653 44.351 45.100 -0.159 0.000 1.022 104 G HN 0.431 nan 8.290 nan 0.000 0.501 105 V N 0.065 119.943 119.914 -0.060 0.000 2.407 105 V HA -0.155 3.967 4.120 0.003 0.000 0.248 105 V C 2.766 178.827 176.094 -0.056 0.000 1.055 105 V CA 1.492 63.808 62.300 0.027 0.000 1.049 105 V CB -0.667 31.228 31.823 0.121 0.000 0.662 105 V HN 0.568 nan 8.190 nan 0.000 0.455 106 I N 0.410 120.905 120.570 -0.124 0.000 2.113 106 I HA -0.130 4.042 4.170 0.003 0.000 0.238 106 I C 0.027 175.956 176.117 -0.314 0.000 1.070 106 I CA 1.692 62.857 61.300 -0.226 0.000 1.332 106 I CB -1.348 36.441 38.000 -0.351 0.000 1.044 106 I HN 0.349 nan 8.210 nan 0.000 0.402 107 P HA -0.140 nan 4.420 nan 0.000 0.217 107 P C 1.459 178.517 177.300 -0.403 0.000 1.150 107 P CA 1.533 64.394 63.100 -0.398 0.000 0.832 107 P CB -0.173 31.328 31.700 -0.330 0.000 0.787 108 R N -0.036 120.251 120.500 -0.356 0.000 2.081 108 R HA -0.046 4.296 4.340 0.003 0.000 0.235 108 R C 2.492 178.504 176.300 -0.481 0.000 1.131 108 R CA 1.557 57.363 56.100 -0.490 0.000 0.960 108 R CB -1.009 28.729 30.300 -0.937 0.000 0.856 108 R HN 0.130 nan 8.270 nan 0.000 0.436 109 A N 1.156 123.787 122.820 -0.316 0.000 1.902 109 A HA -0.160 4.162 4.320 0.003 0.000 0.217 109 A C 2.130 179.695 177.584 -0.031 0.000 1.181 109 A CA 1.279 53.318 52.037 0.003 0.000 0.623 109 A CB -0.482 18.590 19.000 0.119 0.000 0.818 109 A HN 0.189 nan 8.150 nan 0.000 0.443 110 I N -1.293 119.212 120.570 -0.109 0.000 2.142 110 I HA -0.293 3.879 4.170 0.003 0.000 0.240 110 I C 2.431 178.599 176.117 0.084 0.000 1.078 110 I CA 1.825 63.093 61.300 -0.053 0.000 1.343 110 I CB -0.649 37.285 38.000 -0.111 0.000 1.046 110 I HN 0.459 nan 8.210 nan 0.000 0.405 111 H N -0.327 118.773 119.070 0.050 0.000 2.352 111 H HA -0.235 4.323 4.556 0.003 0.000 0.299 111 H C 1.953 177.325 175.328 0.073 0.000 1.097 111 H CA 1.612 57.704 56.048 0.074 0.000 1.311 111 H CB -0.033 29.710 29.762 -0.031 0.000 1.377 111 H HN 0.299 nan 8.280 nan 0.000 0.504 112 D N 0.514 121.001 120.400 0.144 0.000 2.117 112 D HA -0.122 4.520 4.640 0.003 0.000 0.197 112 D C 2.099 178.458 176.300 0.098 0.000 0.987 112 D CA 0.866 54.940 54.000 0.124 0.000 0.829 112 D CB -0.144 40.759 40.800 0.171 0.000 0.961 112 D HN 0.342 nan 8.370 nan 0.000 0.460 113 I N -0.489 120.099 120.570 0.031 0.000 2.179 113 I HA -0.260 3.912 4.170 0.003 0.000 0.242 113 I C 1.940 177.982 176.117 -0.125 0.000 1.088 113 I CA 0.710 61.952 61.300 -0.096 0.000 1.357 113 I CB -0.291 37.562 38.000 -0.246 0.000 1.051 113 I HN -0.027 nan 8.210 nan 0.000 0.409 114 F N 1.007 120.972 119.950 0.025 0.000 2.269 114 F HA -0.186 4.343 4.527 0.004 0.000 0.301 114 F C 2.623 178.443 175.800 0.032 0.000 1.082 114 F CA 1.286 59.300 58.000 0.022 0.000 1.360 114 F CB -0.512 38.538 39.000 0.083 0.000 1.041 114 F HN 0.128 nan 8.300 nan 0.000 0.512 115 Q N -0.374 119.553 119.800 0.213 0.000 2.269 115 Q HA -0.095 4.247 4.340 0.003 0.000 0.201 115 Q C 1.871 177.934 176.000 0.106 0.000 0.946 115 Q CA 0.849 56.736 55.803 0.140 0.000 0.877 115 Q CB -0.040 28.762 28.738 0.108 0.000 0.963 115 Q HN 0.398 nan 8.270 nan 0.000 0.472 116 K N 0.655 121.116 120.400 0.102 0.000 2.314 116 K HA 0.048 4.370 4.320 0.003 0.000 0.198 116 K C 2.067 178.786 176.600 0.199 0.000 1.045 116 K CA 0.392 56.757 56.287 0.130 0.000 0.988 116 K CB 0.200 32.781 32.500 0.135 0.000 0.783 116 K HN 0.282 nan 8.250 nan 0.000 0.484 117 I N -1.511 119.115 120.570 0.093 0.000 2.676 117 I HA -0.124 4.048 4.170 0.003 0.000 0.259 117 I C 1.455 177.660 176.117 0.147 0.000 1.194 117 I CA 1.074 62.419 61.300 0.075 0.000 1.473 117 I CB -0.204 37.663 38.000 -0.221 0.000 1.096 117 I HN -0.102 nan 8.210 nan 0.000 0.443 118 K N 1.752 122.217 120.400 0.108 0.000 2.283 118 K HA -0.018 4.304 4.320 0.003 0.000 0.202 118 K C 1.326 177.954 176.600 0.047 0.000 1.048 118 K CA 0.906 57.249 56.287 0.093 0.000 0.948 118 K CB -0.044 32.510 32.500 0.089 0.000 0.742 118 K HN 0.362 nan 8.250 nan 0.000 0.458 119 K N 0.256 120.659 120.400 0.004 0.000 2.589 119 K HA 0.039 4.361 4.320 0.003 0.000 0.204 119 K C -0.644 175.586 176.600 -0.618 0.000 1.029 119 K CA 0.252 56.383 56.287 -0.259 0.000 1.177 119 K CB 0.185 32.489 32.500 -0.327 0.000 0.902 119 K HN 0.004 nan 8.250 nan 0.000 0.501 120 F N -0.457 119.493 119.950 0.000 0.000 2.664 120 F HA 0.229 4.757 4.527 0.002 0.000 0.353 120 F C -2.061 173.746 175.800 0.012 0.000 1.498 120 F CA -1.937 56.063 58.000 -0.000 0.000 1.109 120 F CB 1.319 40.309 39.000 -0.017 0.000 1.728 120 F HN -0.078 nan 8.300 nan 0.000 0.580 121 P HA -0.194 nan 4.420 nan 0.000 0.215 121 P C 1.697 179.062 177.300 0.109 0.000 1.153 121 P CA 1.315 64.477 63.100 0.102 0.000 0.853 121 P CB 0.321 32.056 31.700 0.058 0.000 0.788 122 D N -0.150 120.314 120.400 0.106 0.000 2.239 122 D HA -0.156 4.485 4.640 0.003 0.000 0.202 122 D C 0.579 176.935 176.300 0.093 0.000 0.993 122 D CA 0.996 55.051 54.000 0.091 0.000 0.874 122 D CB 0.186 41.041 40.800 0.091 0.000 0.922 122 D HN 0.240 nan 8.370 nan 0.000 0.464 123 R N -0.197 120.371 120.500 0.113 0.000 2.856 123 R HA 0.515 4.857 4.340 0.003 0.000 0.258 123 R C 0.095 176.453 176.300 0.097 0.000 1.066 123 R CA -0.810 55.339 56.100 0.082 0.000 1.045 123 R CB 1.374 31.698 30.300 0.039 0.000 1.178 123 R HN -0.081 nan 8.270 nan 0.000 0.499 124 E N 0.601 120.854 120.200 0.088 0.000 2.222 124 E HA 0.187 4.538 4.350 0.003 0.000 0.267 124 E C -1.131 175.559 176.600 0.150 0.000 0.963 124 E CA -0.784 55.703 56.400 0.145 0.000 0.837 124 E CB 0.952 30.733 29.700 0.135 0.000 1.183 124 E HN 0.271 nan 8.360 nan 0.000 0.403 125 F N 4.316 124.300 119.950 0.057 0.000 2.512 125 F HA 0.215 4.744 4.527 0.004 0.000 0.350 125 F C -0.824 174.980 175.800 0.007 0.000 1.212 125 F CA -0.126 57.908 58.000 0.056 0.000 1.099 125 F CB -0.154 38.933 39.000 0.146 0.000 1.238 125 F HN 0.182 nan 8.300 nan 0.000 0.600 126 L N 7.181 128.564 121.223 0.267 0.000 2.482 126 L HA 0.573 4.915 4.340 0.003 0.000 0.269 126 L C -1.839 175.053 176.870 0.038 0.000 0.967 126 L CA -0.580 54.352 54.840 0.152 0.000 0.851 126 L CB 1.533 43.626 42.059 0.057 0.000 1.242 126 L HN 0.340 nan 8.230 nan 0.000 0.404 127 L N 5.434 126.666 121.223 0.014 0.000 2.408 127 L HA 0.779 5.121 4.340 0.003 0.000 0.268 127 L C -0.610 176.206 176.870 -0.091 0.000 0.986 127 L CA -0.861 53.942 54.840 -0.062 0.000 0.820 127 L CB 2.159 44.181 42.059 -0.061 0.000 1.303 127 L HN 0.664 nan 8.230 nan 0.000 0.411 128 R N 1.457 121.878 120.500 -0.132 0.000 2.698 128 R HA 0.845 5.186 4.340 0.003 0.000 0.275 128 R C -1.287 174.887 176.300 -0.210 0.000 1.001 128 R CA -0.864 55.146 56.100 -0.150 0.000 0.896 128 R CB 2.192 32.395 30.300 -0.163 0.000 1.218 128 R HN 0.407 nan 8.270 nan 0.000 0.462 129 V N -1.113 118.667 119.914 -0.223 0.000 2.919 129 V HA 0.854 4.976 4.120 0.003 0.000 0.316 129 V C -0.462 175.413 176.094 -0.365 0.000 1.077 129 V CA -0.598 61.505 62.300 -0.327 0.000 0.977 129 V CB 1.970 33.712 31.823 -0.133 0.000 1.039 129 V HN 0.880 nan 8.190 nan 0.000 0.441 130 S N 1.155 116.592 115.700 -0.438 0.000 2.588 130 S HA 0.720 5.192 4.470 0.003 0.000 0.275 130 S C -1.615 172.908 174.600 -0.129 0.000 1.130 130 S CA -0.526 57.518 58.200 -0.260 0.000 0.855 130 S CB 1.812 64.879 63.200 -0.222 0.000 1.116 130 S HN 0.980 nan 8.310 nan 0.000 0.472 131 Y N 2.724 122.955 120.300 -0.115 0.000 2.287 131 Y HA 0.473 5.025 4.550 0.003 0.000 0.321 131 Y C -1.071 174.839 175.900 0.018 0.000 1.173 131 Y CA -0.936 57.175 58.100 0.018 0.000 1.124 131 Y CB 0.803 39.356 38.460 0.155 0.000 1.201 131 Y HN 0.820 nan 8.280 nan 0.000 0.421 132 M N 3.625 123.263 119.600 0.064 0.000 2.644 132 M HA 0.643 5.125 4.480 0.003 0.000 0.304 132 M C -1.766 174.486 176.300 -0.079 0.000 1.215 132 M CA -0.837 54.439 55.300 -0.039 0.000 0.871 132 M CB 2.800 35.409 32.600 0.016 0.000 1.740 132 M HN 0.600 nan 8.290 nan 0.000 0.464 133 E N 2.003 122.167 120.200 -0.060 0.000 2.248 133 E HA 0.610 4.962 4.350 0.003 0.000 0.267 133 E C -1.930 174.706 176.600 0.060 0.000 0.877 133 E CA -0.752 55.634 56.400 -0.023 0.000 0.759 133 E CB 2.165 31.821 29.700 -0.073 0.000 1.182 133 E HN 0.858 nan 8.360 nan 0.000 0.418 134 I N 4.746 125.389 120.570 0.122 0.000 2.382 134 I HA 0.338 4.509 4.170 0.003 0.000 0.286 134 I C -1.286 174.960 176.117 0.214 0.000 1.002 134 I CA -0.950 60.452 61.300 0.170 0.000 1.135 134 I CB 1.008 39.148 38.000 0.234 0.000 1.288 134 I HN 0.517 nan 8.210 nan 0.000 0.448 135 Y N 6.518 126.831 120.300 0.022 0.000 2.470 135 Y HA 0.279 4.831 4.550 0.003 0.000 0.341 135 Y C 0.373 176.276 175.900 0.005 0.000 1.021 135 Y CA -1.551 56.544 58.100 -0.009 0.000 1.025 135 Y CB 1.276 39.724 38.460 -0.019 0.000 1.266 135 Y HN 0.698 nan 8.280 nan 0.000 0.448 136 N N 4.140 122.512 118.700 -0.547 0.000 2.714 136 N HA -0.304 4.438 4.740 0.003 0.000 0.252 136 N C 0.449 175.835 175.510 -0.207 0.000 1.014 136 N CA 2.170 54.923 53.050 -0.494 0.000 0.735 136 N CB -0.767 37.245 38.487 -0.791 0.000 0.924 136 N HN 0.980 nan 8.380 nan 0.000 0.540 137 E N -3.907 116.242 120.200 -0.085 0.000 3.673 137 E HA -0.282 4.070 4.350 0.003 0.000 0.309 137 E C -0.652 175.944 176.600 -0.007 0.000 0.819 137 E CA 1.672 58.061 56.400 -0.019 0.000 1.111 137 E CB -1.932 27.752 29.700 -0.026 0.000 1.561 137 E HN 0.491 nan 8.360 nan 0.000 0.450 138 T N 0.478 115.026 114.554 -0.011 0.000 2.840 138 T HA 0.577 4.929 4.350 0.003 0.000 0.287 138 T C 0.014 174.745 174.700 0.052 0.000 0.991 138 T CA -0.775 61.334 62.100 0.015 0.000 0.964 138 T CB 0.786 69.652 68.868 -0.003 0.000 0.954 138 T HN 0.306 nan 8.240 nan 0.000 0.438 139 I N 5.099 125.695 120.570 0.043 0.000 2.406 139 I HA 0.182 4.354 4.170 0.003 0.000 0.293 139 I C 0.969 177.105 176.117 0.032 0.000 1.101 139 I CA -0.155 61.171 61.300 0.043 0.000 1.334 139 I CB 0.533 38.552 38.000 0.031 0.000 1.421 139 I HN 0.529 nan 8.210 nan 0.000 0.513 140 T N 4.542 119.115 114.554 0.031 0.000 2.824 140 T HA 0.146 4.498 4.350 0.003 0.000 0.280 140 T C -0.348 174.347 174.700 -0.007 0.000 0.995 140 T CA -0.725 61.385 62.100 0.016 0.000 1.009 140 T CB 1.295 70.178 68.868 0.025 0.000 0.955 140 T HN 0.497 nan 8.240 nan 0.000 0.452 141 D N 3.859 124.255 120.400 -0.007 0.000 2.312 141 D HA 0.145 4.787 4.640 0.003 0.000 0.252 141 D C 0.945 177.232 176.300 -0.022 0.000 1.150 141 D CA -0.216 53.775 54.000 -0.015 0.000 0.870 141 D CB 0.898 41.692 40.800 -0.009 0.000 1.153 141 D HN 0.573 nan 8.370 nan 0.000 0.457 142 L N 3.622 124.820 121.223 -0.041 0.000 2.612 142 L HA 0.129 4.471 4.340 0.003 0.000 0.230 142 L C 0.446 177.362 176.870 0.077 0.000 1.140 142 L CA 0.230 55.044 54.840 -0.044 0.000 0.896 142 L CB 0.020 41.933 42.059 -0.244 0.000 1.065 142 L HN 0.306 nan 8.230 nan 0.000 0.447 143 L N -1.339 119.930 121.223 0.077 0.000 2.678 143 L HA 0.298 4.639 4.340 0.003 0.000 0.250 143 L C -0.310 176.603 176.870 0.071 0.000 1.455 143 L CA -0.222 54.698 54.840 0.132 0.000 0.823 143 L CB 0.616 42.680 42.059 0.008 0.000 1.107 143 L HN 0.098 nan 8.230 nan 0.000 0.514 144 C N -0.547 118.796 119.300 0.071 0.000 3.808 144 C HA 0.837 5.299 4.460 0.003 0.000 0.158 144 C C 1.561 176.573 174.990 0.036 0.000 2.878 144 C CA 0.586 59.628 59.018 0.040 0.000 1.915 144 C CB 1.525 29.272 27.740 0.012 0.000 3.549 144 C HN 0.771 nan 8.230 nan 0.000 0.438 145 G N -1.479 107.325 108.800 0.008 0.000 4.260 145 G HA2 0.336 4.298 3.960 0.003 0.000 0.164 145 G HA3 0.336 4.298 3.960 0.003 0.000 0.164 145 G C 0.226 175.111 174.900 -0.026 0.000 0.955 145 G CA 1.365 46.459 45.100 -0.010 0.000 0.797 145 G HN 1.633 nan 8.290 nan 0.000 0.516 146 T N -0.923 113.620 114.554 -0.019 0.000 4.739 146 T HA -0.146 4.205 4.350 0.003 0.000 0.320 146 T C -0.526 174.170 174.700 -0.007 0.000 1.025 146 T CA 0.296 62.386 62.100 -0.017 0.000 2.271 146 T CB -1.727 67.126 68.868 -0.026 0.000 1.838 146 T HN 0.257 nan 8.240 nan 0.000 1.050 147 Q N 2.255 122.053 119.800 -0.002 0.000 2.834 147 Q HA 0.261 4.603 4.340 0.003 0.000 0.271 147 Q C 1.428 177.431 176.000 0.005 0.000 1.196 147 Q CA -0.740 55.064 55.803 0.002 0.000 1.063 147 Q CB 0.608 29.348 28.738 0.002 0.000 1.265 147 Q HN 0.614 nan 8.270 nan 0.000 0.526 148 K N 0.951 121.356 120.400 0.008 0.000 1.975 148 K HA -0.184 4.138 4.320 0.003 0.000 0.230 148 K C 1.481 178.090 176.600 0.015 0.000 1.044 148 K CA 1.803 58.099 56.287 0.015 0.000 1.022 148 K CB -0.333 32.182 32.500 0.025 0.000 0.739 148 K HN 0.558 nan 8.250 nan 0.000 0.446 149 M N 2.211 121.820 119.600 0.015 0.000 2.873 149 M HA -0.014 4.467 4.480 0.003 0.000 0.208 149 M C -0.601 175.703 176.300 0.007 0.000 0.965 149 M CA 0.455 55.762 55.300 0.012 0.000 1.103 149 M CB -1.181 31.423 32.600 0.007 0.000 1.620 149 M HN -0.105 nan 8.290 nan 0.000 0.534 150 K N 0.910 121.314 120.400 0.007 0.000 2.616 150 K HA -0.044 4.278 4.320 0.003 0.000 0.276 150 K C -2.421 174.174 176.600 -0.008 0.000 0.979 150 K CA -0.054 56.235 56.287 0.003 0.000 1.055 150 K CB -0.755 31.750 32.500 0.010 0.000 0.826 150 K HN 0.156 nan 8.250 nan 0.000 0.490 151 P HA 0.220 nan 4.420 nan 0.000 0.290 151 P C -1.190 176.054 177.300 -0.093 0.000 1.275 151 P CA -0.748 62.324 63.100 -0.047 0.000 0.841 151 P CB 0.747 32.419 31.700 -0.047 0.000 1.042 152 L N 3.342 124.498 121.223 -0.112 0.000 2.358 152 L HA 0.209 4.551 4.340 0.003 0.000 0.274 152 L C 0.420 177.124 176.870 -0.278 0.000 1.136 152 L CA 0.175 54.909 54.840 -0.177 0.000 0.970 152 L CB -1.090 40.906 42.059 -0.105 0.000 1.314 152 L HN 0.207 nan 8.230 nan 0.000 0.427 153 I N 1.701 121.964 120.570 -0.511 0.000 3.322 153 I HA 0.118 4.290 4.170 0.003 0.000 0.296 153 I C 1.357 177.133 176.117 -0.567 0.000 1.101 153 I CA 0.052 61.019 61.300 -0.556 0.000 1.166 153 I CB 0.839 38.444 38.000 -0.658 0.000 1.475 153 I HN 0.492 nan 8.210 nan 0.000 0.665 154 I N 0.317 120.711 120.570 -0.293 0.000 4.557 154 I HA 0.122 4.294 4.170 0.003 0.000 0.333 154 I C 1.478 177.638 176.117 0.073 0.000 1.332 154 I CA -0.084 61.155 61.300 -0.101 0.000 1.240 154 I CB 0.293 38.255 38.000 -0.064 0.000 1.312 154 I HN 0.521 nan 8.210 nan 0.000 0.457 155 R N 2.562 123.151 120.500 0.148 0.000 3.860 155 R HA -0.124 4.218 4.340 0.003 0.000 0.206 155 R C -0.250 176.158 176.300 0.180 0.000 2.238 155 R CA 0.659 56.867 56.100 0.180 0.000 1.816 155 R CB -0.536 29.876 30.300 0.186 0.000 1.004 155 R HN 0.340 nan 8.270 nan 0.000 0.593 156 E N 0.335 120.623 120.200 0.148 0.000 2.989 156 E HA 0.007 4.358 4.350 0.003 0.000 0.224 156 E C -0.681 175.940 176.600 0.035 0.000 1.175 156 E CA -0.280 56.164 56.400 0.073 0.000 1.300 156 E CB 0.777 30.516 29.700 0.066 0.000 1.422 156 E HN 0.357 nan 8.360 nan 0.000 0.439 157 D N 0.267 120.686 120.400 0.031 0.000 2.436 157 D HA -0.118 4.524 4.640 0.003 0.000 0.229 157 D C 0.011 176.316 176.300 0.009 0.000 1.011 157 D CA 0.785 54.795 54.000 0.018 0.000 1.003 157 D CB 0.013 40.822 40.800 0.014 0.000 0.857 157 D HN 0.076 nan 8.370 nan 0.000 0.514 158 V N 1.075 120.993 119.914 0.007 0.000 2.225 158 V HA 0.157 4.279 4.120 0.003 0.000 0.264 158 V C 0.041 176.138 176.094 0.005 0.000 1.067 158 V CA -0.589 61.713 62.300 0.002 0.000 0.903 158 V CB 0.142 31.962 31.823 -0.004 0.000 1.136 158 V HN 0.147 nan 8.190 nan 0.000 0.456 159 N N 1.941 120.646 118.700 0.009 0.000 2.965 159 N HA -0.203 4.538 4.740 0.003 0.000 0.232 159 N C 0.399 175.911 175.510 0.003 0.000 0.913 159 N CA 0.879 53.935 53.050 0.011 0.000 0.981 159 N CB -1.062 37.437 38.487 0.020 0.000 1.077 159 N HN 0.712 nan 8.380 nan 0.000 0.589 160 R N -0.269 120.236 120.500 0.007 0.000 3.059 160 R HA -0.183 4.159 4.340 0.003 0.000 0.251 160 R C -0.957 175.343 176.300 -0.000 0.000 0.886 160 R CA 0.700 56.806 56.100 0.010 0.000 0.634 160 R CB -1.387 28.915 30.300 0.003 0.000 1.282 160 R HN 0.403 nan 8.270 nan 0.000 0.487 161 N N 0.037 118.743 118.700 0.009 0.000 2.513 161 N HA 0.246 4.988 4.740 0.003 0.000 0.274 161 N C 0.463 175.999 175.510 0.043 0.000 1.189 161 N CA -0.324 52.721 53.050 -0.009 0.000 0.975 161 N CB 0.996 39.459 38.487 -0.041 0.000 1.157 161 N HN -0.038 nan 8.380 nan 0.000 0.465 162 V N 1.281 121.195 119.914 0.001 0.000 2.997 162 V HA 0.472 4.594 4.120 0.003 0.000 0.311 162 V C -0.508 175.654 176.094 0.115 0.000 1.066 162 V CA -0.182 62.110 62.300 -0.012 0.000 1.039 162 V CB 0.393 32.176 31.823 -0.067 0.000 1.081 162 V HN 0.812 nan 8.190 nan 0.000 0.467 163 Y N -0.391 119.894 120.300 -0.025 0.000 2.638 163 Y HA 0.643 5.195 4.550 0.003 0.000 0.334 163 Y C -1.299 174.595 175.900 -0.009 0.000 1.182 163 Y CA -1.464 56.630 58.100 -0.010 0.000 1.102 163 Y CB 0.763 39.222 38.460 -0.003 0.000 1.343 163 Y HN 0.263 nan 8.280 nan 0.000 0.463 164 V N 2.974 122.977 119.914 0.148 0.000 2.461 164 V HA 0.573 4.695 4.120 0.003 0.000 0.275 164 V C 0.851 177.047 176.094 0.170 0.000 1.047 164 V CA -0.197 62.137 62.300 0.055 0.000 0.955 164 V CB 0.722 32.577 31.823 0.053 0.000 0.988 164 V HN 1.107 nan 8.190 nan 0.000 0.471 165 A N 4.832 127.681 122.820 0.048 0.000 2.504 165 A HA -0.013 4.308 4.320 0.003 0.000 0.280 165 A C 0.589 178.256 177.584 0.139 0.000 1.125 165 A CA 0.072 52.190 52.037 0.134 0.000 0.873 165 A CB -1.063 17.959 19.000 0.035 0.000 0.997 165 A HN 0.962 nan 8.150 nan 0.000 0.542 166 D N -0.237 120.276 120.400 0.189 0.000 3.651 166 D HA -0.176 4.466 4.640 0.003 0.000 0.191 166 D C -0.115 176.204 176.300 0.033 0.000 1.196 166 D CA 1.724 55.768 54.000 0.074 0.000 0.897 166 D CB -0.713 40.111 40.800 0.040 0.000 0.872 166 D HN 0.775 nan 8.370 nan 0.000 0.441 167 L N 0.517 121.753 121.223 0.021 0.000 2.334 167 L HA 0.509 4.851 4.340 0.003 0.000 0.275 167 L C 0.503 177.342 176.870 -0.052 0.000 1.036 167 L CA -0.487 54.348 54.840 -0.008 0.000 0.807 167 L CB 1.990 44.053 42.059 0.006 0.000 1.231 167 L HN 0.134 nan 8.230 nan 0.000 0.438 168 T N 2.382 116.892 114.554 -0.074 0.000 2.871 168 T HA 0.121 4.472 4.350 0.003 0.000 0.296 168 T C -0.150 174.437 174.700 -0.189 0.000 0.998 168 T CA 0.152 62.174 62.100 -0.130 0.000 1.162 168 T CB -0.319 68.456 68.868 -0.155 0.000 0.947 168 T HN 0.815 nan 8.240 nan 0.000 0.536 169 E N 3.968 124.048 120.200 -0.200 0.000 2.141 169 E HA 0.253 4.605 4.350 0.003 0.000 0.259 169 E C -0.906 175.533 176.600 -0.268 0.000 0.883 169 E CA -0.635 55.627 56.400 -0.231 0.000 0.744 169 E CB 1.329 30.922 29.700 -0.177 0.000 1.150 169 E HN 0.579 nan 8.360 nan 0.000 0.420 170 E N 2.113 122.080 120.200 -0.389 0.000 2.156 170 E HA 0.191 4.543 4.350 0.003 0.000 0.279 170 E C -0.952 175.533 176.600 -0.191 0.000 0.965 170 E CA -0.629 55.535 56.400 -0.393 0.000 0.789 170 E CB 1.249 30.377 29.700 -0.953 0.000 1.098 170 E HN 0.154 nan 8.360 nan 0.000 0.397 171 V N 5.416 125.285 119.914 -0.074 0.000 2.521 171 V HA 0.214 4.336 4.120 0.003 0.000 0.286 171 V C -0.035 176.085 176.094 0.043 0.000 1.034 171 V CA -0.269 62.003 62.300 -0.046 0.000 1.045 171 V CB 0.595 32.400 31.823 -0.029 0.000 0.974 171 V HN 0.523 nan 8.190 nan 0.000 0.480 172 V N 3.005 122.928 119.914 0.014 0.000 2.656 172 V HA 0.546 4.668 4.120 0.003 0.000 0.307 172 V C -0.487 175.630 176.094 0.038 0.000 1.051 172 V CA -0.576 61.816 62.300 0.152 0.000 0.893 172 V CB 1.557 33.570 31.823 0.316 0.000 0.999 172 V HN 0.625 nan 8.190 nan 0.000 0.426 173 Y N 1.932 122.342 120.300 0.183 0.000 2.462 173 Y HA 0.327 4.879 4.550 0.003 0.000 0.253 173 Y C 1.458 177.341 175.900 -0.029 0.000 1.095 173 Y CA 0.711 58.872 58.100 0.103 0.000 1.283 173 Y CB 0.936 39.319 38.460 -0.128 0.000 1.138 173 Y HN 0.919 nan 8.280 nan 0.000 0.522 174 T N -3.519 110.950 114.554 -0.142 0.000 2.916 174 T HA 0.289 4.641 4.350 0.003 0.000 0.292 174 T C 1.049 175.304 174.700 -0.742 0.000 1.055 174 T CA -0.165 61.569 62.100 -0.610 0.000 1.009 174 T CB 1.672 70.398 68.868 -0.236 0.000 1.118 174 T HN 0.036 nan 8.240 nan 0.000 0.497 175 S N -0.061 115.121 115.700 -0.864 0.000 2.428 175 S HA -0.089 4.383 4.470 0.003 0.000 0.230 175 S C 1.595 176.166 174.600 -0.049 0.000 1.014 175 S CA 0.770 58.870 58.200 -0.167 0.000 0.957 175 S CB -0.648 62.614 63.200 0.104 0.000 0.784 175 S HN 0.795 nan 8.310 nan 0.000 0.499 176 E N 0.517 120.661 120.200 -0.094 0.000 2.077 176 E HA -0.180 4.172 4.350 0.003 0.000 0.193 176 E C 1.944 178.517 176.600 -0.045 0.000 0.989 176 E CA 1.497 57.866 56.400 -0.052 0.000 0.800 176 E CB -0.174 29.489 29.700 -0.061 0.000 0.746 176 E HN 0.563 nan 8.360 nan 0.000 0.452 177 M N 0.490 120.075 119.600 -0.026 0.000 2.099 177 M HA -0.076 4.406 4.480 0.003 0.000 0.262 177 M C 2.061 178.423 176.300 0.103 0.000 1.067 177 M CA 1.810 57.110 55.300 0.000 0.000 1.124 177 M CB -0.348 32.299 32.600 0.078 0.000 1.353 177 M HN 0.105 nan 8.290 nan 0.000 0.410 178 A N 0.383 123.332 122.820 0.215 0.000 1.884 178 A HA -0.223 4.099 4.320 0.003 0.000 0.219 178 A C 2.164 179.854 177.584 0.177 0.000 1.197 178 A CA 2.308 54.532 52.037 0.312 0.000 0.637 178 A CB -1.494 17.708 19.000 0.336 0.000 0.827 178 A HN 0.605 nan 8.150 nan 0.000 0.450 179 L N -0.929 120.313 121.223 0.032 0.000 2.191 179 L HA -0.185 4.156 4.340 0.003 0.000 0.212 179 L C 2.496 179.342 176.870 -0.040 0.000 1.103 179 L CA 1.298 56.103 54.840 -0.057 0.000 0.769 179 L CB -0.458 41.542 42.059 -0.097 0.000 0.908 179 L HN 0.377 nan 8.230 nan 0.000 0.438 180 K N -0.573 119.788 120.400 -0.065 0.000 2.097 180 K HA -0.165 4.157 4.320 0.003 0.000 0.205 180 K C 1.961 178.469 176.600 -0.153 0.000 1.050 180 K CA 1.488 57.678 56.287 -0.163 0.000 0.938 180 K CB -0.210 32.116 32.500 -0.290 0.000 0.718 180 K HN 0.370 nan 8.250 nan 0.000 0.442 181 W N 1.339 122.660 121.300 0.037 0.000 2.381 181 W HA -0.122 4.540 4.660 0.003 0.000 0.301 181 W C 2.042 178.612 176.519 0.085 0.000 1.205 181 W CA -0.009 57.381 57.345 0.075 0.000 1.285 181 W CB -0.141 29.383 29.460 0.106 0.000 1.133 181 W HN -0.063 nan 8.180 nan 0.000 0.521 182 I N 0.400 121.104 120.570 0.224 0.000 2.091 182 I HA -0.327 3.845 4.170 0.003 0.000 0.239 182 I C 2.231 178.425 176.117 0.128 0.000 1.061 182 I CA 1.985 63.318 61.300 0.055 0.000 1.317 182 I CB -1.837 36.042 38.000 -0.202 0.000 1.031 182 I HN -0.013 nan 8.210 nan 0.000 0.401 183 T N 1.038 115.621 114.554 0.048 0.000 2.649 183 T HA -0.297 4.055 4.350 0.003 0.000 0.268 183 T C 1.988 176.732 174.700 0.073 0.000 1.036 183 T CA 2.145 64.267 62.100 0.036 0.000 1.157 183 T CB -0.273 68.588 68.868 -0.012 0.000 0.861 183 T HN 0.325 nan 8.240 nan 0.000 0.445 184 K N 0.505 120.961 120.400 0.093 0.000 2.002 184 K HA -0.114 4.208 4.320 0.003 0.000 0.209 184 K C 2.600 179.299 176.600 0.164 0.000 1.048 184 K CA 1.679 58.035 56.287 0.114 0.000 0.930 184 K CB -0.811 31.771 32.500 0.138 0.000 0.714 184 K HN 0.379 nan 8.250 nan 0.000 0.438 185 G N 1.608 110.576 108.800 0.280 0.000 2.476 185 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 185 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 185 G C 1.373 176.350 174.900 0.129 0.000 1.164 185 G CA 0.844 46.111 45.100 0.277 0.000 0.768 185 G HN 0.361 nan 8.290 nan 0.000 0.560 186 E N 0.435 120.753 120.200 0.197 0.000 2.049 186 E HA -0.138 4.213 4.350 0.003 0.000 0.198 186 E C 2.348 178.903 176.600 -0.075 0.000 1.007 186 E CA 1.043 57.483 56.400 0.067 0.000 0.809 186 E CB -0.377 29.374 29.700 0.085 0.000 0.749 186 E HN 0.487 nan 8.360 nan 0.000 0.450 187 K N 0.750 121.144 120.400 -0.011 0.000 2.009 187 K HA -0.117 4.205 4.320 0.003 0.000 0.210 187 K C 1.812 178.380 176.600 -0.053 0.000 1.049 187 K CA 1.658 57.933 56.287 -0.020 0.000 0.929 187 K CB -0.208 32.315 32.500 0.038 0.000 0.714 187 K HN 0.103 nan 8.250 nan 0.000 0.440 188 S N 0.408 116.113 115.700 0.008 0.000 2.894 188 S HA -0.041 4.431 4.470 0.003 0.000 0.231 188 S C 1.279 175.845 174.600 -0.056 0.000 0.971 188 S CA 0.455 58.683 58.200 0.046 0.000 1.005 188 S CB -0.018 63.224 63.200 0.070 0.000 0.799 188 S HN 0.252 nan 8.310 nan 0.000 0.527 189 R N 0.786 121.128 120.500 -0.263 0.000 2.265 189 R HA 0.212 4.554 4.340 0.003 0.000 0.194 189 R C -0.063 176.017 176.300 -0.368 0.000 0.931 189 R CA 0.516 56.367 56.100 -0.415 0.000 1.032 189 R CB 0.062 29.951 30.300 -0.685 0.000 0.980 189 R HN 0.686 nan 8.270 nan 0.000 0.497 190 H N -1.408 117.666 119.070 0.007 0.000 2.317 190 H HA 0.248 4.805 4.556 0.003 0.000 0.231 190 H C -1.283 173.986 175.328 -0.097 0.000 1.442 190 H CA -0.250 55.769 56.048 -0.048 0.000 1.336 190 H CB 0.309 30.021 29.762 -0.083 0.000 1.533 190 H HN 0.108 nan 8.280 nan 0.000 0.522 191 Y N 0.612 120.952 120.300 0.067 0.000 3.251 191 Y HA 0.289 4.841 4.550 0.003 0.000 0.216 191 Y C 0.365 176.282 175.900 0.029 0.000 0.833 191 Y CA -0.671 57.452 58.100 0.038 0.000 1.144 191 Y CB 0.995 39.469 38.460 0.022 0.000 1.256 191 Y HN 0.626 nan 8.280 nan 0.000 0.671 192 G N -0.594 108.301 108.800 0.159 0.000 2.554 192 G HA2 0.447 4.409 3.960 0.003 0.000 0.306 192 G HA3 0.447 4.409 3.960 0.003 0.000 0.306 192 G C -1.260 173.690 174.900 0.083 0.000 1.320 192 G CA -0.693 44.465 45.100 0.098 0.000 0.800 192 G HN -0.056 nan 8.290 nan 0.000 0.481 193 E N -0.272 119.946 120.200 0.030 0.000 6.456 193 E HA -0.177 4.175 4.350 0.003 0.000 0.224 193 E C 0.206 176.799 176.600 -0.012 0.000 1.370 193 E CA 1.791 58.182 56.400 -0.015 0.000 1.397 193 E CB -1.156 28.524 29.700 -0.033 0.000 0.962 193 E HN 2.342 nan 8.360 nan 0.000 0.301 194 T N 0.987 115.534 114.554 -0.013 0.000 4.449 194 T HA -0.166 4.185 4.350 0.003 0.000 0.336 194 T C 0.186 174.905 174.700 0.032 0.000 0.761 194 T CA 1.631 63.732 62.100 0.002 0.000 1.998 194 T CB -1.190 67.671 68.868 -0.012 0.000 1.898 194 T HN 0.591 nan 8.240 nan 0.000 0.967 195 K N -0.068 120.363 120.400 0.052 0.000 2.474 195 K HA 0.567 4.888 4.320 0.003 0.000 0.204 195 K C 0.194 176.853 176.600 0.097 0.000 1.220 195 K CA 0.168 56.508 56.287 0.088 0.000 0.966 195 K CB 0.794 33.373 32.500 0.132 0.000 1.049 195 K HN 0.483 nan 8.250 nan 0.000 0.554 196 M N 1.737 121.379 119.600 0.071 0.000 2.643 196 M HA -0.006 4.475 4.480 0.003 0.000 0.119 196 M C -2.081 174.223 176.300 0.006 0.000 0.832 196 M CA -0.124 55.206 55.300 0.050 0.000 0.670 196 M CB -0.036 32.608 32.600 0.072 0.000 2.625 196 M HN -0.074 nan 8.290 nan 0.000 0.351 197 N N 2.310 120.991 118.700 -0.032 0.000 2.340 197 N HA 0.420 5.162 4.740 0.003 0.000 0.236 197 N C 0.111 175.573 175.510 -0.079 0.000 1.296 197 N CA 0.516 53.521 53.050 -0.075 0.000 0.896 197 N CB 0.339 38.776 38.487 -0.083 0.000 1.127 197 N HN 0.619 nan 8.380 nan 0.000 0.442 198 Q N -1.539 118.196 119.800 -0.107 0.000 2.498 198 Q HA -0.195 4.146 4.340 0.003 0.000 0.270 198 Q C 0.822 176.747 176.000 -0.124 0.000 0.936 198 Q CA 0.905 56.650 55.803 -0.096 0.000 1.078 198 Q CB -1.548 27.151 28.738 -0.066 0.000 1.322 198 Q HN 0.765 nan 8.270 nan 0.000 0.582 199 R N -1.361 119.021 120.500 -0.196 0.000 2.241 199 R HA -0.024 4.318 4.340 0.003 0.000 0.224 199 R C 1.241 177.352 176.300 -0.315 0.000 1.101 199 R CA 1.741 57.602 56.100 -0.400 0.000 0.995 199 R CB -0.082 29.848 30.300 -0.617 0.000 0.870 199 R HN 0.192 nan 8.270 nan 0.000 0.463 200 S N 1.237 116.837 115.700 -0.166 0.000 2.348 200 S HA -0.165 4.307 4.470 0.003 0.000 0.221 200 S C 1.935 176.478 174.600 -0.095 0.000 1.033 200 S CA 1.715 59.858 58.200 -0.095 0.000 1.010 200 S CB -0.226 62.957 63.200 -0.029 0.000 0.891 200 S HN 0.689 nan 8.310 nan 0.000 0.442 201 S N 1.209 116.858 115.700 -0.086 0.000 2.547 201 S HA 0.046 4.517 4.470 0.003 0.000 0.235 201 S C 1.227 175.772 174.600 -0.093 0.000 0.980 201 S CA 0.426 58.580 58.200 -0.077 0.000 0.941 201 S CB -0.187 62.976 63.200 -0.061 0.000 0.763 201 S HN 0.417 nan 8.310 nan 0.000 0.532 202 R N 1.147 121.585 120.500 -0.103 0.000 2.543 202 R HA 0.302 4.644 4.340 0.003 0.000 0.323 202 R C -0.179 176.082 176.300 -0.065 0.000 1.002 202 R CA 0.245 56.310 56.100 -0.058 0.000 1.106 202 R CB 0.909 31.243 30.300 0.057 0.000 1.280 202 R HN 0.538 nan 8.270 nan 0.000 0.549 203 S N -0.883 114.716 115.700 -0.168 0.000 2.627 203 S HA 0.476 4.948 4.470 0.003 0.000 0.283 203 S C -0.828 173.621 174.600 -0.251 0.000 1.127 203 S CA -1.029 57.066 58.200 -0.175 0.000 0.863 203 S CB 1.507 64.653 63.200 -0.091 0.000 1.121 203 S HN 0.162 nan 8.310 nan 0.000 0.479 204 H N 0.484 119.597 119.070 0.073 0.000 2.499 204 H HA 0.729 5.287 4.556 0.003 0.000 0.340 204 H C -0.081 175.285 175.328 0.063 0.000 1.148 204 H CA -0.515 55.577 56.048 0.073 0.000 1.215 204 H CB 1.774 31.594 29.762 0.098 0.000 1.529 204 H HN 0.857 nan 8.280 nan 0.000 0.510 205 T N 0.414 115.094 114.554 0.210 0.000 2.881 205 T HA 0.594 4.946 4.350 0.003 0.000 0.290 205 T C -0.550 174.287 174.700 0.229 0.000 1.000 205 T CA -0.862 61.332 62.100 0.158 0.000 0.978 205 T CB 0.780 69.723 68.868 0.126 0.000 0.997 205 T HN 0.426 nan 8.240 nan 0.000 0.443 206 I N 3.468 124.177 120.570 0.231 0.000 2.410 206 I HA 0.417 4.589 4.170 0.003 0.000 0.286 206 I C -1.081 175.225 176.117 0.315 0.000 1.009 206 I CA -0.931 60.496 61.300 0.212 0.000 1.111 206 I CB 1.531 39.592 38.000 0.101 0.000 1.262 206 I HN 0.673 nan 8.210 nan 0.000 0.443 207 F N 7.772 127.801 119.950 0.132 0.000 2.404 207 F HA 0.514 5.042 4.527 0.003 0.000 0.354 207 F C -0.048 175.724 175.800 -0.047 0.000 1.122 207 F CA -0.350 57.651 58.000 0.001 0.000 1.080 207 F CB 0.664 39.528 39.000 -0.226 0.000 1.131 207 F HN 0.402 nan 8.300 nan 0.000 0.471 208 R N 8.184 128.213 120.500 -0.786 0.000 2.670 208 R HA 0.538 4.880 4.340 0.003 0.000 0.289 208 R C -1.845 173.988 176.300 -0.778 0.000 0.965 208 R CA -0.793 54.959 56.100 -0.580 0.000 0.899 208 R CB 1.877 31.983 30.300 -0.323 0.000 1.173 208 R HN 0.847 nan 8.270 nan 0.000 0.456 209 M N 6.058 125.367 119.600 -0.485 0.000 2.204 209 M HA 0.389 4.871 4.480 0.003 0.000 0.293 209 M C -1.431 174.669 176.300 -0.333 0.000 0.994 209 M CA -0.715 54.354 55.300 -0.385 0.000 0.925 209 M CB 1.597 34.070 32.600 -0.212 0.000 1.577 209 M HN 0.615 nan 8.290 nan 0.000 0.439 210 I N 5.571 125.921 120.570 -0.366 0.000 2.331 210 I HA 0.280 4.452 4.170 0.003 0.000 0.292 210 I C -1.028 174.950 176.117 -0.230 0.000 0.998 210 I CA -0.684 60.382 61.300 -0.390 0.000 1.267 210 I CB 1.181 38.910 38.000 -0.452 0.000 1.386 210 I HN 0.521 nan 8.210 nan 0.000 0.476 211 L N 7.227 128.347 121.223 -0.172 0.000 2.329 211 L HA 0.549 4.890 4.340 0.003 0.000 0.279 211 L C -0.279 176.533 176.870 -0.097 0.000 1.014 211 L CA -0.312 54.446 54.840 -0.137 0.000 0.814 211 L CB 1.358 43.331 42.059 -0.144 0.000 1.257 211 L HN 0.500 nan 8.230 nan 0.000 0.424 212 E N 0.940 121.092 120.200 -0.080 0.000 2.340 212 E HA 0.805 5.157 4.350 0.003 0.000 0.273 212 E C -1.300 175.274 176.600 -0.044 0.000 0.891 212 E CA -0.639 55.730 56.400 -0.052 0.000 0.757 212 E CB 2.552 32.233 29.700 -0.032 0.000 1.231 212 E HN 0.667 nan 8.360 nan 0.000 0.439 213 S N 1.814 117.488 115.700 -0.044 0.000 2.565 213 S HA 0.796 5.268 4.470 0.003 0.000 0.269 213 S C -0.987 173.598 174.600 -0.025 0.000 1.153 213 S CA -1.171 57.007 58.200 -0.037 0.000 0.835 213 S CB 2.185 65.330 63.200 -0.091 0.000 1.122 213 S HN 0.676 nan 8.310 nan 0.000 0.462 214 R N 0.143 120.640 120.500 -0.004 0.000 2.712 214 R HA 0.583 4.924 4.340 0.003 0.000 0.272 214 R C -1.547 174.764 176.300 0.019 0.000 1.032 214 R CA -0.960 55.142 56.100 0.002 0.000 0.874 214 R CB 0.917 31.224 30.300 0.012 0.000 1.256 214 R HN 0.662 nan 8.270 nan 0.000 0.468 215 E N 2.053 122.265 120.200 0.019 0.000 2.318 215 E HA 0.185 4.537 4.350 0.003 0.000 0.265 215 E C -0.447 176.176 176.600 0.038 0.000 1.069 215 E CA -0.832 55.587 56.400 0.032 0.000 0.893 215 E CB 0.766 30.483 29.700 0.027 0.000 1.076 215 E HN 0.408 nan 8.360 nan 0.000 0.414 225 S N 0.590 116.284 115.700 -0.010 0.000 2.508 225 S HA 0.748 5.220 4.470 0.003 0.000 0.284 225 S C -0.497 174.092 174.600 -0.018 0.000 1.192 225 S CA -0.604 57.587 58.200 -0.015 0.000 1.070 225 S CB 2.394 65.582 63.200 -0.020 0.000 1.004 225 S HN 0.523 nan 8.310 nan 0.000 0.493 226 V N 3.458 123.360 119.914 -0.020 0.000 2.398 226 V HA 0.390 4.511 4.120 0.003 0.000 0.286 226 V C 0.142 176.215 176.094 -0.035 0.000 1.026 226 V CA -0.818 61.467 62.300 -0.024 0.000 0.868 226 V CB 1.295 33.108 31.823 -0.017 0.000 0.982 226 V HN 0.879 nan 8.190 nan 0.000 0.443 227 K N 3.302 123.672 120.400 -0.049 0.000 2.276 227 K HA 0.624 4.946 4.320 0.003 0.000 0.283 227 K C -0.992 175.575 176.600 -0.055 0.000 1.044 227 K CA -0.285 55.962 56.287 -0.066 0.000 0.944 227 K CB 1.526 33.969 32.500 -0.095 0.000 1.012 227 K HN 0.470 nan 8.250 nan 0.000 0.472 228 V N 2.304 122.192 119.914 -0.044 0.000 2.569 228 V HA 0.308 4.430 4.120 0.003 0.000 0.301 228 V C -0.752 175.347 176.094 0.008 0.000 1.044 228 V CA -0.797 61.494 62.300 -0.014 0.000 0.874 228 V CB 1.681 33.510 31.823 0.009 0.000 1.002 228 V HN 0.936 nan 8.190 nan 0.000 0.424 229 S N 2.834 118.550 115.700 0.028 0.000 2.541 229 S HA 0.637 5.109 4.470 0.003 0.000 0.280 229 S C -1.149 173.520 174.600 0.115 0.000 1.112 229 S CA -0.832 57.403 58.200 0.058 0.000 0.925 229 S CB 1.743 64.941 63.200 -0.004 0.000 1.067 229 S HN 0.739 nan 8.310 nan 0.000 0.479 230 H N 1.842 120.860 119.070 -0.086 0.000 2.476 230 H HA 0.430 4.988 4.556 0.003 0.000 0.328 230 H C -1.090 174.181 175.328 -0.095 0.000 1.073 230 H CA -0.685 55.305 56.048 -0.098 0.000 1.229 230 H CB 1.515 31.222 29.762 -0.093 0.000 1.432 230 H HN 0.445 nan 8.280 nan 0.000 0.477 231 L N 4.742 125.936 121.223 -0.049 0.000 2.301 231 L HA 0.280 4.622 4.340 0.003 0.000 0.278 231 L C -0.929 175.893 176.870 -0.080 0.000 1.022 231 L CA -0.600 54.207 54.840 -0.054 0.000 0.854 231 L CB 0.362 42.388 42.059 -0.055 0.000 1.226 231 L HN 0.645 nan 8.230 nan 0.000 0.429 232 N N 5.131 123.784 118.700 -0.078 0.000 2.421 232 N HA 0.535 5.277 4.740 0.003 0.000 0.285 232 N C -1.152 174.297 175.510 -0.101 0.000 1.027 232 N CA -0.386 52.603 53.050 -0.102 0.000 0.918 232 N CB 1.816 40.226 38.487 -0.129 0.000 1.152 232 N HN 0.447 nan 8.380 nan 0.000 0.485 233 L N 2.562 123.774 121.223 -0.019 0.000 2.353 233 L HA 0.496 4.838 4.340 0.003 0.000 0.270 233 L C -1.033 175.859 176.870 0.036 0.000 1.003 233 L CA -0.972 53.880 54.840 0.020 0.000 0.862 233 L CB 1.038 43.178 42.059 0.134 0.000 1.221 233 L HN 0.220 nan 8.230 nan 0.000 0.430 234 V N 0.910 120.793 119.914 -0.050 0.000 2.398 234 V HA 0.318 4.440 4.120 0.003 0.000 0.286 234 V C -0.346 175.838 176.094 0.149 0.000 1.026 234 V CA -0.492 61.827 62.300 0.032 0.000 0.868 234 V CB 2.037 33.806 31.823 -0.089 0.000 0.982 234 V HN 0.555 nan 8.190 nan 0.000 0.443 235 D N 4.957 125.465 120.400 0.180 0.000 2.472 235 D HA 0.424 5.066 4.640 0.003 0.000 0.234 235 D C -0.173 176.254 176.300 0.211 0.000 1.088 235 D CA -0.208 53.897 54.000 0.174 0.000 0.882 235 D CB 0.866 41.752 40.800 0.144 0.000 1.037 235 D HN 0.402 nan 8.370 nan 0.000 0.520 236 L N 1.409 122.774 121.223 0.237 0.000 2.479 236 L HA 0.516 4.857 4.340 0.003 0.000 0.248 236 L C 1.256 178.218 176.870 0.154 0.000 1.205 236 L CA -0.948 54.098 54.840 0.343 0.000 0.817 236 L CB 0.463 42.663 42.059 0.233 0.000 1.162 236 L HN 0.306 nan 8.230 nan 0.000 0.486 237 A N 0.144 123.028 122.820 0.107 0.000 2.346 237 A HA 0.476 4.798 4.320 0.003 0.000 0.252 237 A C 0.500 177.985 177.584 -0.165 0.000 1.089 237 A CA 0.066 52.003 52.037 -0.167 0.000 0.797 237 A CB -0.007 18.757 19.000 -0.394 0.000 1.047 237 A HN 0.787 nan 8.150 nan 0.000 0.494 238 G N -0.025 108.683 108.800 -0.152 0.000 2.305 238 G HA2 0.320 4.282 3.960 0.003 0.000 0.243 238 G HA3 0.320 4.282 3.960 0.003 0.000 0.243 238 G C 0.999 175.772 174.900 -0.212 0.000 1.288 238 G CA 0.423 45.423 45.100 -0.166 0.000 0.901 238 G HN 1.413 nan 8.290 nan 0.000 0.516 239 S N 1.071 116.586 115.700 -0.307 0.000 2.561 239 S HA -0.077 4.395 4.470 0.003 0.000 0.225 239 S C 1.751 176.272 174.600 -0.132 0.000 0.977 239 S CA 0.863 58.871 58.200 -0.319 0.000 0.926 239 S CB 0.056 62.964 63.200 -0.487 0.000 0.769 239 S HN 0.784 nan 8.310 nan 0.000 0.533 240 E N 2.139 122.279 120.200 -0.100 0.000 2.333 240 E HA -0.147 4.205 4.350 0.003 0.000 0.198 240 E C 1.255 177.836 176.600 -0.032 0.000 1.007 240 E CA 0.710 57.080 56.400 -0.050 0.000 0.845 240 E CB -0.352 29.322 29.700 -0.043 0.000 0.766 240 E HN 0.570 nan 8.360 nan 0.000 0.507 241 R N 0.158 120.632 120.500 -0.044 0.000 2.552 241 R HA 0.350 4.692 4.340 0.003 0.000 0.314 241 R C 1.490 177.791 176.300 0.003 0.000 1.041 241 R CA 0.408 56.496 56.100 -0.021 0.000 1.076 241 R CB 0.561 30.845 30.300 -0.026 0.000 1.290 241 R HN 0.205 nan 8.270 nan 0.000 0.563 242 A N 0.805 123.631 122.820 0.009 0.000 1.874 242 A HA 0.343 4.664 4.320 0.003 0.000 0.214 242 A C 0.989 178.674 177.584 0.169 0.000 1.189 242 A CA 1.292 53.371 52.037 0.069 0.000 0.615 242 A CB 0.206 19.226 19.000 0.034 0.000 0.830 242 A HN 0.332 nan 8.150 nan 0.000 0.443 252 L N 2.809 124.039 121.223 0.011 0.000 2.343 252 L HA 0.453 4.795 4.340 0.003 0.000 0.275 252 L C 0.540 177.401 176.870 -0.015 0.000 1.056 252 L CA -0.344 54.497 54.840 0.001 0.000 0.804 252 L CB 1.623 43.684 42.059 0.004 0.000 1.203 252 L HN 0.162 nan 8.230 nan 0.000 0.440 253 K N 1.337 121.732 120.400 -0.008 0.000 2.627 253 K HA 0.230 4.552 4.320 0.003 0.000 0.269 253 K C -0.547 176.043 176.600 -0.017 0.000 1.029 253 K CA -0.565 55.715 56.287 -0.012 0.000 1.026 253 K CB 0.580 33.078 32.500 -0.003 0.000 1.350 253 K HN 0.379 nan 8.250 nan 0.000 0.506 254 E N 0.466 120.657 120.200 -0.015 0.000 2.003 254 E HA 0.142 4.494 4.350 0.003 0.000 0.279 254 E C -0.103 176.493 176.600 -0.007 0.000 1.132 254 E CA -0.000 56.390 56.400 -0.016 0.000 0.888 254 E CB 1.092 30.783 29.700 -0.016 0.000 1.056 254 E HN 0.837 nan 8.360 nan 0.000 0.399 255 G N 0.874 109.671 108.800 -0.005 0.000 3.581 255 G HA2 0.194 4.156 3.960 0.003 0.000 0.248 255 G HA3 0.194 4.156 3.960 0.003 0.000 0.248 255 G C 0.365 175.268 174.900 0.004 0.000 1.037 255 G CA 0.058 45.160 45.100 0.004 0.000 0.902 255 G HN 0.533 nan 8.290 nan 0.000 0.512 256 C N -1.114 118.184 119.300 -0.004 0.000 3.442 256 C HA 0.733 5.195 4.460 0.003 0.000 0.340 256 C C -1.121 173.861 174.990 -0.014 0.000 4.747 256 C CA -0.667 58.349 59.018 -0.005 0.000 1.441 256 C CB 1.477 29.217 27.740 -0.001 0.000 5.390 256 C HN 0.248 nan 8.230 nan 0.000 0.478 257 N N 0.591 119.281 118.700 -0.018 0.000 2.875 257 N HA 0.411 5.153 4.740 0.003 0.000 0.253 257 N C -1.678 173.816 175.510 -0.027 0.000 1.296 257 N CA -0.123 52.913 53.050 -0.024 0.000 0.816 257 N CB 0.077 38.554 38.487 -0.016 0.000 1.504 257 N HN 0.481 nan 8.380 nan 0.000 0.582 258 I N 1.737 122.278 120.570 -0.048 0.000 2.692 258 I HA 0.142 4.314 4.170 0.003 0.000 0.284 258 I C 1.037 177.139 176.117 -0.026 0.000 1.159 258 I CA 0.009 61.278 61.300 -0.051 0.000 1.423 258 I CB 0.281 38.197 38.000 -0.140 0.000 1.380 258 I HN 0.487 nan 8.210 nan 0.000 0.580 259 N N 3.856 122.565 118.700 0.015 0.000 2.469 259 N HA 0.242 4.983 4.740 0.003 0.000 0.253 259 N C 1.079 176.646 175.510 0.096 0.000 0.970 259 N CA -0.622 52.453 53.050 0.041 0.000 0.940 259 N CB 0.834 39.347 38.487 0.042 0.000 1.128 259 N HN 0.507 nan 8.380 nan 0.000 0.503 260 R N 1.992 122.539 120.500 0.079 0.000 2.113 260 R HA -0.207 4.135 4.340 0.003 0.000 0.244 260 R C 1.510 177.927 176.300 0.194 0.000 1.142 260 R CA 2.566 58.741 56.100 0.124 0.000 0.953 260 R CB -0.363 29.985 30.300 0.080 0.000 0.860 260 R HN 0.779 nan 8.270 nan 0.000 0.438 261 S N 0.496 116.308 115.700 0.186 0.000 2.368 261 S HA -0.154 4.318 4.470 0.003 0.000 0.225 261 S C 2.037 176.730 174.600 0.156 0.000 1.030 261 S CA 0.949 59.257 58.200 0.180 0.000 0.999 261 S CB -0.487 62.863 63.200 0.249 0.000 0.844 261 S HN 0.213 nan 8.310 nan 0.000 0.459 262 L N 0.539 121.877 121.223 0.192 0.000 2.083 262 L HA 0.129 4.470 4.340 0.003 0.000 0.209 262 L C 2.210 179.161 176.870 0.135 0.000 1.083 262 L CA 1.318 56.233 54.840 0.126 0.000 0.752 262 L CB -1.286 40.826 42.059 0.090 0.000 0.899 262 L HN 0.380 nan 8.230 nan 0.000 0.433 263 F N -0.360 119.615 119.950 0.041 0.000 2.113 263 F HA -0.187 4.342 4.527 0.004 0.000 0.297 263 F C 2.310 178.141 175.800 0.052 0.000 1.103 263 F CA 1.330 59.355 58.000 0.042 0.000 1.248 263 F CB -0.079 38.942 39.000 0.035 0.000 0.999 263 F HN -0.039 nan 8.300 nan 0.000 0.475 264 I N 0.186 120.806 120.570 0.083 0.000 2.394 264 I HA -0.258 3.914 4.170 0.003 0.000 0.251 264 I C 2.592 178.690 176.117 -0.030 0.000 1.136 264 I CA 1.003 62.298 61.300 -0.009 0.000 1.425 264 I CB -1.389 36.666 38.000 0.093 0.000 1.079 264 I HN 0.297 nan 8.210 nan 0.000 0.425 265 L N 0.885 122.120 121.223 0.021 0.000 1.970 265 L HA -0.173 4.169 4.340 0.003 0.000 0.212 265 L C 2.517 179.438 176.870 0.085 0.000 1.071 265 L CA 2.082 56.953 54.840 0.051 0.000 0.751 265 L CB -0.811 41.276 42.059 0.047 0.000 0.889 265 L HN 0.265 nan 8.230 nan 0.000 0.432 266 G N -1.373 107.477 108.800 0.083 0.000 2.422 266 G HA2 -0.336 3.626 3.960 0.003 0.000 0.218 266 G HA3 -0.336 3.626 3.960 0.003 0.000 0.218 266 G C 1.425 176.303 174.900 -0.036 0.000 1.146 266 G CA 0.779 45.973 45.100 0.157 0.000 0.769 266 G HN 0.486 nan 8.290 nan 0.000 0.547 267 Q N -0.252 119.430 119.800 -0.197 0.000 2.084 267 Q HA -0.056 4.286 4.340 0.003 0.000 0.202 267 Q C 2.614 178.531 176.000 -0.138 0.000 0.978 267 Q CA 1.360 57.022 55.803 -0.234 0.000 0.844 267 Q CB -0.106 28.415 28.738 -0.362 0.000 0.898 267 Q HN 0.319 nan 8.270 nan 0.000 0.426 268 V N 0.779 120.627 119.914 -0.110 0.000 2.453 268 V HA -0.225 3.896 4.120 0.003 0.000 0.247 268 V C 2.214 178.257 176.094 -0.084 0.000 1.048 268 V CA 0.986 63.212 62.300 -0.123 0.000 1.049 268 V CB -0.382 31.376 31.823 -0.108 0.000 0.672 268 V HN 0.422 nan 8.190 nan 0.000 0.457 269 I N 0.340 120.879 120.570 -0.051 0.000 2.179 269 I HA -0.203 3.969 4.170 0.003 0.000 0.242 269 I C 2.460 178.526 176.117 -0.085 0.000 1.088 269 I CA 1.686 62.937 61.300 -0.081 0.000 1.357 269 I CB -1.220 36.684 38.000 -0.159 0.000 1.051 269 I HN 0.314 nan 8.210 nan 0.000 0.409 270 K N 1.749 122.102 120.400 -0.078 0.000 2.044 270 K HA -0.201 4.121 4.320 0.003 0.000 0.210 270 K C 2.040 178.602 176.600 -0.063 0.000 1.049 270 K CA 1.731 57.977 56.287 -0.068 0.000 0.927 270 K CB -0.191 32.271 32.500 -0.063 0.000 0.713 270 K HN 0.219 nan 8.250 nan 0.000 0.443 271 K N 0.084 120.442 120.400 -0.070 0.000 2.032 271 K HA -0.128 4.194 4.320 0.003 0.000 0.209 271 K C 2.175 178.747 176.600 -0.048 0.000 1.048 271 K CA 1.780 58.029 56.287 -0.064 0.000 0.927 271 K CB -0.320 32.137 32.500 -0.072 0.000 0.712 271 K HN 0.126 nan 8.250 nan 0.000 0.441 272 L N 1.148 122.346 121.223 -0.043 0.000 2.042 272 L HA -0.212 4.130 4.340 0.003 0.000 0.210 272 L C 2.740 179.609 176.870 -0.002 0.000 1.076 272 L CA 1.560 56.393 54.840 -0.012 0.000 0.749 272 L CB -0.667 41.395 42.059 0.005 0.000 0.893 272 L HN 0.313 nan 8.230 nan 0.000 0.432 273 S N -1.312 114.382 115.700 -0.009 0.000 2.447 273 S HA -0.164 4.307 4.470 0.003 0.000 0.233 273 S C 1.441 176.026 174.600 -0.024 0.000 1.006 273 S CA 1.274 59.484 58.200 0.017 0.000 0.957 273 S CB -0.243 62.976 63.200 0.031 0.000 0.773 273 S HN 0.351 nan 8.310 nan 0.000 0.507 274 D N 0.945 121.318 120.400 -0.045 0.000 2.333 274 D HA 0.289 4.931 4.640 0.003 0.000 0.208 274 D C 1.469 177.736 176.300 -0.056 0.000 0.984 274 D CA 1.046 55.008 54.000 -0.064 0.000 0.873 274 D CB 0.217 40.974 40.800 -0.072 0.000 0.935 274 D HN 0.631 nan 8.370 nan 0.000 0.521 275 G N 0.201 108.980 108.800 -0.035 0.000 2.192 275 G HA2 -0.208 3.754 3.960 0.003 0.000 0.193 275 G HA3 -0.208 3.754 3.960 0.003 0.000 0.193 275 G C 0.163 175.050 174.900 -0.022 0.000 0.999 275 G CA -0.486 44.599 45.100 -0.026 0.000 0.659 275 G HN 0.297 nan 8.290 nan 0.000 0.503 276 Q N -0.012 119.773 119.800 -0.025 0.000 2.306 276 Q HA 0.689 5.030 4.340 0.003 0.000 0.241 276 Q C 0.635 176.673 176.000 0.064 0.000 0.948 276 Q CA 0.195 55.999 55.803 0.003 0.000 0.886 276 Q CB 2.408 31.138 28.738 -0.014 0.000 1.227 276 Q HN 1.002 nan 8.270 nan 0.000 0.457 277 V N -3.235 116.764 119.914 0.143 0.000 3.277 277 V HA 0.728 4.849 4.120 0.003 0.000 0.313 277 V C 0.730 176.922 176.094 0.163 0.000 1.574 277 V CA -0.034 62.345 62.300 0.132 0.000 0.966 277 V CB 0.351 32.238 31.823 0.107 0.000 1.027 277 V HN 0.875 nan 8.190 nan 0.000 0.484 278 G N 0.495 109.362 108.800 0.113 0.000 4.674 278 G HA2 -0.144 3.818 3.960 0.003 0.000 0.322 278 G HA3 -0.144 3.818 3.960 0.003 0.000 0.322 278 G C 1.315 176.214 174.900 -0.001 0.000 1.649 278 G CA 1.507 46.643 45.100 0.060 0.000 1.604 278 G HN 2.514 nan 8.290 nan 0.000 0.855 279 G N -1.855 106.881 108.800 -0.106 0.000 4.250 279 G HA2 0.459 4.421 3.960 0.003 0.000 0.242 279 G HA3 0.459 4.421 3.960 0.003 0.000 0.242 279 G C 0.626 175.363 174.900 -0.272 0.000 1.075 279 G CA 0.712 45.700 45.100 -0.187 0.000 0.846 279 G HN 0.401 nan 8.290 nan 0.000 0.445 280 F N 1.346 121.275 119.950 -0.035 0.000 2.797 280 F HA 0.460 4.988 4.527 0.003 0.000 0.302 280 F C 0.884 176.623 175.800 -0.102 0.000 1.130 280 F CA -0.155 57.813 58.000 -0.052 0.000 1.387 280 F CB 0.267 39.241 39.000 -0.042 0.000 1.107 280 F HN -0.002 nan 8.300 nan 0.000 0.577 281 I N 1.921 122.469 120.570 -0.037 0.000 2.328 281 I HA 0.136 4.308 4.170 0.003 0.000 0.287 281 I C -0.046 175.881 176.117 -0.317 0.000 1.012 281 I CA -0.705 60.442 61.300 -0.256 0.000 1.195 281 I CB 0.634 38.351 38.000 -0.471 0.000 1.350 281 I HN 0.034 nan 8.210 nan 0.000 0.464 282 N N 6.944 125.514 118.700 -0.217 0.000 3.193 282 N HA -0.038 4.704 4.740 0.003 0.000 0.312 282 N C 0.401 175.871 175.510 -0.068 0.000 1.261 282 N CA -0.090 52.896 53.050 -0.106 0.000 1.208 282 N CB -0.223 38.242 38.487 -0.037 0.000 1.471 282 N HN 0.583 nan 8.380 nan 0.000 0.548 283 Y N 0.722 121.033 120.300 0.018 0.000 2.274 283 Y HA -0.069 4.482 4.550 0.003 0.000 0.290 283 Y C 2.110 178.020 175.900 0.018 0.000 1.145 283 Y CA 0.733 58.844 58.100 0.019 0.000 1.203 283 Y CB 0.071 38.540 38.460 0.016 0.000 0.984 283 Y HN 0.229 nan 8.280 nan 0.000 0.533 284 R N -0.011 120.589 120.500 0.167 0.000 2.307 284 R HA -0.078 4.264 4.340 0.003 0.000 0.199 284 R C 0.464 176.808 176.300 0.072 0.000 1.000 284 R CA 0.732 56.891 56.100 0.098 0.000 1.023 284 R CB -0.131 30.209 30.300 0.068 0.000 0.908 284 R HN 0.301 nan 8.270 nan 0.000 0.473 285 D N 0.407 120.852 120.400 0.074 0.000 2.363 285 D HA -0.029 4.613 4.640 0.003 0.000 0.226 285 D C 0.219 176.567 176.300 0.080 0.000 1.020 285 D CA 0.610 54.653 54.000 0.071 0.000 0.892 285 D CB 0.289 41.134 40.800 0.076 0.000 0.900 285 D HN 0.121 nan 8.370 nan 0.000 0.531 286 S N -1.506 114.244 115.700 0.083 0.000 2.547 286 S HA 0.285 4.757 4.470 0.003 0.000 0.270 286 S C 0.586 175.230 174.600 0.074 0.000 1.150 286 S CA -0.862 57.387 58.200 0.083 0.000 0.850 286 S CB 1.888 65.147 63.200 0.098 0.000 1.118 286 S HN -0.311 nan 8.310 nan 0.000 0.461 287 K N 1.352 121.792 120.400 0.066 0.000 2.025 287 K HA 0.044 4.366 4.320 0.003 0.000 0.207 287 K C 1.880 178.514 176.600 0.056 0.000 1.049 287 K CA 1.216 57.535 56.287 0.053 0.000 0.933 287 K CB -0.939 31.595 32.500 0.056 0.000 0.714 287 K HN 0.669 nan 8.250 nan 0.000 0.438 288 L N 1.744 123.003 121.223 0.060 0.000 1.997 288 L HA -0.249 4.093 4.340 0.003 0.000 0.216 288 L C 2.318 179.229 176.870 0.069 0.000 1.074 288 L CA 2.492 57.351 54.840 0.032 0.000 0.763 288 L CB -0.745 41.274 42.059 -0.067 0.000 0.890 288 L HN 0.360 nan 8.230 nan 0.000 0.434 289 T N -3.541 111.069 114.554 0.094 0.000 3.035 289 T HA -0.177 4.174 4.350 0.003 0.000 0.268 289 T C 1.773 176.557 174.700 0.141 0.000 1.109 289 T CA 0.939 63.132 62.100 0.156 0.000 1.119 289 T CB -0.175 68.811 68.868 0.196 0.000 0.900 289 T HN 0.335 nan 8.240 nan 0.000 0.503 290 R N 0.850 121.401 120.500 0.084 0.000 2.066 290 R HA 0.294 4.636 4.340 0.003 0.000 0.224 290 R C 2.316 178.603 176.300 -0.022 0.000 1.122 290 R CA 0.691 56.809 56.100 0.030 0.000 0.974 290 R CB -0.468 29.848 30.300 0.027 0.000 0.871 290 R HN 0.394 nan 8.270 nan 0.000 0.435 291 I N 0.794 121.366 120.570 0.003 0.000 2.099 291 I HA -0.268 3.904 4.170 0.003 0.000 0.239 291 I C 1.393 177.506 176.117 -0.006 0.000 1.066 291 I CA 1.322 62.621 61.300 -0.002 0.000 1.324 291 I CB -0.116 37.896 38.000 0.021 0.000 1.037 291 I HN 0.202 nan 8.210 nan 0.000 0.401 292 L N 0.908 122.148 121.223 0.029 0.000 2.672 292 L HA 0.009 4.350 4.340 0.003 0.000 0.236 292 L C 2.067 178.944 176.870 0.012 0.000 1.186 292 L CA 0.004 54.873 54.840 0.049 0.000 0.977 292 L CB -0.488 41.668 42.059 0.160 0.000 1.203 292 L HN 0.376 nan 8.230 nan 0.000 0.448 293 Q N 1.387 121.120 119.800 -0.111 0.000 2.029 293 Q HA -0.312 4.030 4.340 0.003 0.000 0.209 293 Q C 1.851 177.659 176.000 -0.321 0.000 0.999 293 Q CA 2.591 58.165 55.803 -0.382 0.000 0.857 293 Q CB -0.024 28.401 28.738 -0.522 0.000 0.926 293 Q HN 0.501 nan 8.270 nan 0.000 0.415 294 N N -0.695 117.882 118.700 -0.205 0.000 2.348 294 N HA -0.106 4.636 4.740 0.003 0.000 0.185 294 N C 1.230 176.701 175.510 -0.064 0.000 1.019 294 N CA 1.470 54.435 53.050 -0.140 0.000 0.880 294 N CB -0.067 38.341 38.487 -0.132 0.000 0.965 294 N HN 0.152 nan 8.380 nan 0.000 0.437 295 S N -0.681 115.013 115.700 -0.010 0.000 2.489 295 S HA 0.138 4.610 4.470 0.003 0.000 0.228 295 S C 0.361 175.040 174.600 0.132 0.000 0.995 295 S CA 0.218 58.458 58.200 0.067 0.000 0.934 295 S CB 0.104 63.375 63.200 0.118 0.000 0.771 295 S HN 0.273 nan 8.310 nan 0.000 0.522 296 L N 1.724 123.026 121.223 0.132 0.000 2.353 296 L HA 0.478 4.820 4.340 0.003 0.000 0.269 296 L C 0.990 177.969 176.870 0.183 0.000 1.085 296 L CA -0.483 54.467 54.840 0.183 0.000 0.938 296 L CB 0.216 42.450 42.059 0.291 0.000 1.312 296 L HN 0.275 nan 8.230 nan 0.000 0.429 297 G N 1.401 110.270 108.800 0.114 0.000 2.149 297 G HA2 -0.168 3.793 3.960 0.003 0.000 0.235 297 G HA3 -0.168 3.793 3.960 0.003 0.000 0.235 297 G C 0.275 175.224 174.900 0.082 0.000 1.018 297 G CA 0.021 45.182 45.100 0.103 0.000 0.728 297 G HN 0.812 nan 8.290 nan 0.000 0.508 298 G N -0.889 107.935 108.800 0.040 0.000 3.264 298 G HA2 0.513 4.475 3.960 0.003 0.000 0.168 298 G HA3 0.513 4.475 3.960 0.003 0.000 0.168 298 G C 0.143 175.020 174.900 -0.037 0.000 1.145 298 G CA 0.081 45.183 45.100 0.003 0.000 0.855 298 G HN 0.528 nan 8.290 nan 0.000 0.629 299 N N 0.810 119.446 118.700 -0.106 0.000 3.303 299 N HA 0.479 5.221 4.740 0.003 0.000 0.304 299 N C -0.325 175.063 175.510 -0.205 0.000 1.302 299 N CA -0.041 52.863 53.050 -0.244 0.000 1.213 299 N CB -0.141 38.081 38.487 -0.441 0.000 1.481 299 N HN 0.638 nan 8.380 nan 0.000 0.546 300 A N 1.507 124.264 122.820 -0.106 0.000 2.612 300 A HA 0.375 4.697 4.320 0.003 0.000 0.293 300 A C -1.276 176.278 177.584 -0.050 0.000 1.075 300 A CA -0.818 51.181 52.037 -0.064 0.000 0.680 300 A CB 1.252 20.223 19.000 -0.048 0.000 1.279 300 A HN 0.374 nan 8.150 nan 0.000 0.411 301 K N 1.319 121.683 120.400 -0.059 0.000 2.264 301 K HA 0.545 4.867 4.320 0.003 0.000 0.277 301 K C -0.874 175.706 176.600 -0.033 0.000 1.067 301 K CA -0.055 56.187 56.287 -0.074 0.000 0.900 301 K CB 1.418 33.839 32.500 -0.132 0.000 1.124 301 K HN 0.652 nan 8.250 nan 0.000 0.469 302 T N 3.501 118.054 114.554 -0.002 0.000 2.824 302 T HA 0.431 4.783 4.350 0.003 0.000 0.280 302 T C -0.315 174.417 174.700 0.053 0.000 0.995 302 T CA -0.899 61.232 62.100 0.051 0.000 1.009 302 T CB 0.998 69.938 68.868 0.121 0.000 0.955 302 T HN 0.298 nan 8.240 nan 0.000 0.452 303 R N 2.288 122.839 120.500 0.083 0.000 2.628 303 R HA 0.578 4.920 4.340 0.003 0.000 0.288 303 R C -1.095 175.298 176.300 0.154 0.000 0.980 303 R CA -0.657 55.487 56.100 0.073 0.000 0.891 303 R CB 2.262 32.580 30.300 0.031 0.000 1.188 303 R HN 0.584 nan 8.270 nan 0.000 0.450 304 I N 4.055 124.692 120.570 0.111 0.000 2.436 304 I HA 0.434 4.606 4.170 0.003 0.000 0.289 304 I C -0.099 176.059 176.117 0.069 0.000 1.010 304 I CA -0.752 60.632 61.300 0.139 0.000 1.098 304 I CB 1.971 39.993 38.000 0.037 0.000 1.266 304 I HN 0.380 nan 8.210 nan 0.000 0.434 305 I N 6.033 126.669 120.570 0.109 0.000 2.354 305 I HA 0.216 4.388 4.170 0.003 0.000 0.286 305 I C -0.234 175.922 176.117 0.066 0.000 1.007 305 I CA -0.414 60.922 61.300 0.060 0.000 1.167 305 I CB 1.507 39.544 38.000 0.062 0.000 1.320 305 I HN 0.569 nan 8.210 nan 0.000 0.458 306 C N 6.827 126.114 119.300 -0.022 0.000 2.223 306 C HA 0.476 4.937 4.460 0.003 0.000 0.324 306 C C 1.007 175.972 174.990 -0.042 0.000 1.196 306 C CA -0.407 58.606 59.018 -0.009 0.000 1.628 306 C CB -0.652 27.008 27.740 -0.133 0.000 2.229 306 C HN 0.833 nan 8.230 nan 0.000 0.486 307 T N 4.233 118.792 114.554 0.009 0.000 2.832 307 T HA 0.644 4.996 4.350 0.003 0.000 0.296 307 T C -0.514 174.153 174.700 -0.056 0.000 0.968 307 T CA -0.331 61.756 62.100 -0.021 0.000 1.107 307 T CB 0.677 69.545 68.868 -0.000 0.000 0.916 307 T HN 0.544 nan 8.240 nan 0.000 0.517 308 I N 1.831 122.350 120.570 -0.084 0.000 2.828 308 I HA 0.555 4.727 4.170 0.003 0.000 0.302 308 I C -0.061 176.011 176.117 -0.076 0.000 1.101 308 I CA -0.426 60.802 61.300 -0.120 0.000 1.031 308 I CB 2.778 40.643 38.000 -0.224 0.000 1.231 308 I HN 0.862 nan 8.210 nan 0.000 0.427 309 T N 5.913 120.433 114.554 -0.057 0.000 2.815 309 T HA 0.446 4.797 4.350 0.003 0.000 0.289 309 T C -2.124 172.627 174.700 0.085 0.000 1.000 309 T CA -1.829 60.276 62.100 0.007 0.000 0.958 309 T CB 1.362 70.235 68.868 0.009 0.000 0.944 309 T HN 0.270 nan 8.240 nan 0.000 0.442 310 P HA -0.165 nan 4.420 nan 0.000 0.218 310 P C 1.529 179.079 177.300 0.417 0.000 1.154 310 P CA 1.205 64.494 63.100 0.315 0.000 0.872 310 P CB -0.093 31.743 31.700 0.227 0.000 0.790 311 V N -3.927 116.156 119.914 0.283 0.000 3.444 311 V HA -0.001 4.121 4.120 0.003 0.000 0.271 311 V C 0.934 177.170 176.094 0.237 0.000 1.188 311 V CA 0.873 63.360 62.300 0.311 0.000 1.168 311 V CB -1.181 30.759 31.823 0.194 0.000 0.810 311 V HN 0.074 nan 8.190 nan 0.000 0.500 312 S N -1.278 114.535 115.700 0.188 0.000 2.565 312 S HA 0.610 5.082 4.470 0.003 0.000 0.290 312 S C -0.238 174.437 174.600 0.124 0.000 1.150 312 S CA -0.473 57.763 58.200 0.060 0.000 1.058 312 S CB 1.865 65.090 63.200 0.042 0.000 1.032 312 S HN 0.404 nan 8.310 nan 0.000 0.510 313 F N 2.704 122.539 119.950 -0.192 0.000 2.539 313 F HA 0.306 4.835 4.527 0.003 0.000 0.277 313 F C 1.683 177.584 175.800 0.168 0.000 0.925 313 F CA 0.685 58.667 58.000 -0.030 0.000 1.193 313 F CB -0.280 38.424 39.000 -0.493 0.000 1.128 313 F HN 0.620 nan 8.300 nan 0.000 0.740 314 D N 0.797 121.129 120.400 -0.113 0.000 2.097 314 D HA -0.152 4.490 4.640 0.003 0.000 0.195 314 D C 1.820 178.047 176.300 -0.121 0.000 0.989 314 D CA 1.826 55.745 54.000 -0.135 0.000 0.827 314 D CB -0.270 40.577 40.800 0.079 0.000 0.966 314 D HN 0.366 nan 8.370 nan 0.000 0.456 315 E N 0.395 120.555 120.200 -0.067 0.000 2.051 315 E HA -0.112 4.240 4.350 0.003 0.000 0.192 315 E C 2.204 178.735 176.600 -0.114 0.000 0.991 315 E CA 1.203 57.563 56.400 -0.065 0.000 0.799 315 E CB -0.608 29.064 29.700 -0.047 0.000 0.748 315 E HN 0.138 nan 8.360 nan 0.000 0.449 316 T N 1.406 115.869 114.554 -0.151 0.000 2.720 316 T HA -0.136 4.215 4.350 0.003 0.000 0.268 316 T C 1.792 176.234 174.700 -0.430 0.000 1.037 316 T CA 0.894 62.802 62.100 -0.321 0.000 1.144 316 T CB -0.305 68.295 68.868 -0.445 0.000 0.864 316 T HN 0.094 nan 8.240 nan 0.000 0.444 317 L N 0.607 121.653 121.223 -0.295 0.000 2.012 317 L HA -0.182 4.160 4.340 0.003 0.000 0.210 317 L C 2.647 179.429 176.870 -0.146 0.000 1.073 317 L CA 1.620 56.338 54.840 -0.202 0.000 0.748 317 L CB -0.798 41.144 42.059 -0.195 0.000 0.891 317 L HN 0.310 nan 8.230 nan 0.000 0.431 318 T N -0.034 114.467 114.554 -0.088 0.000 2.684 318 T HA -0.199 4.153 4.350 0.003 0.000 0.267 318 T C 1.840 176.555 174.700 0.024 0.000 1.036 318 T CA 1.418 63.519 62.100 0.001 0.000 1.148 318 T CB -0.329 68.553 68.868 0.024 0.000 0.863 318 T HN 0.553 nan 8.240 nan 0.000 0.436 319 A N 1.029 123.843 122.820 -0.011 0.000 1.898 319 A HA 0.061 4.383 4.320 0.003 0.000 0.216 319 A C 2.329 179.864 177.584 -0.082 0.000 1.181 319 A CA 1.060 53.137 52.037 0.066 0.000 0.620 319 A CB -0.796 18.241 19.000 0.061 0.000 0.819 319 A HN 0.464 nan 8.150 nan 0.000 0.442 320 L N -0.758 120.275 121.223 -0.317 0.000 2.046 320 L HA -0.272 4.070 4.340 0.003 0.000 0.208 320 L C 2.932 179.579 176.870 -0.371 0.000 1.077 320 L CA 1.673 56.177 54.840 -0.560 0.000 0.747 320 L CB -0.662 40.641 42.059 -1.260 0.000 0.896 320 L HN 0.511 nan 8.230 nan 0.000 0.432 321 Q N -0.824 118.870 119.800 -0.176 0.000 2.084 321 Q HA -0.253 4.088 4.340 0.003 0.000 0.202 321 Q C 2.143 178.192 176.000 0.082 0.000 0.978 321 Q CA 1.954 57.820 55.803 0.105 0.000 0.844 321 Q CB -0.276 28.558 28.738 0.161 0.000 0.898 321 Q HN 0.434 nan 8.270 nan 0.000 0.426 322 F N 1.080 120.962 119.950 -0.115 0.000 2.146 322 F HA -0.131 4.399 4.527 0.004 0.000 0.298 322 F C 2.128 177.788 175.800 -0.235 0.000 1.096 322 F CA 1.257 59.129 58.000 -0.214 0.000 1.275 322 F CB -0.283 38.476 39.000 -0.403 0.000 1.008 322 F HN -0.010 nan 8.300 nan 0.000 0.480 323 A N -0.728 121.969 122.820 -0.205 0.000 1.902 323 A HA -0.188 4.134 4.320 0.003 0.000 0.217 323 A C 2.363 179.967 177.584 0.034 0.000 1.181 323 A CA 1.866 53.767 52.037 -0.227 0.000 0.623 323 A CB -1.462 17.398 19.000 -0.234 0.000 0.818 323 A HN 0.471 nan 8.150 nan 0.000 0.443 324 S N -1.005 114.834 115.700 0.230 0.000 2.356 324 S HA -0.148 4.323 4.470 0.003 0.000 0.223 324 S C 2.066 176.760 174.600 0.157 0.000 1.032 324 S CA 2.213 60.570 58.200 0.262 0.000 1.005 324 S CB -0.591 62.804 63.200 0.326 0.000 0.867 324 S HN 0.609 nan 8.310 nan 0.000 0.449 325 T N 1.799 116.385 114.554 0.052 0.000 2.833 325 T HA 0.042 4.394 4.350 0.003 0.000 0.269 325 T C 1.939 176.615 174.700 -0.041 0.000 1.054 325 T CA 1.196 63.322 62.100 0.044 0.000 1.135 325 T CB -0.527 68.294 68.868 -0.079 0.000 0.869 325 T HN 0.510 nan 8.240 nan 0.000 0.466 326 A N 1.516 124.171 122.820 -0.275 0.000 2.067 326 A HA -0.050 4.272 4.320 0.003 0.000 0.219 326 A C 2.147 179.616 177.584 -0.191 0.000 1.158 326 A CA 1.143 52.994 52.037 -0.310 0.000 0.661 326 A CB -0.362 18.326 19.000 -0.520 0.000 0.801 326 A HN 0.476 nan 8.150 nan 0.000 0.452 327 K N -1.185 119.085 120.400 -0.217 0.000 2.152 327 K HA -0.168 4.153 4.320 0.003 0.000 0.206 327 K C 0.846 177.146 176.600 -0.500 0.000 1.048 327 K CA 1.670 57.725 56.287 -0.388 0.000 0.933 327 K CB -0.332 31.798 32.500 -0.616 0.000 0.721 327 K HN 0.723 nan 8.250 nan 0.000 0.447 328 Y N 0.175 120.442 120.300 -0.054 0.000 2.461 328 Y HA 0.169 4.721 4.550 0.002 0.000 0.277 328 Y C 0.909 176.783 175.900 -0.044 0.000 1.182 328 Y CA -0.541 57.532 58.100 -0.045 0.000 1.276 328 Y CB -0.184 38.247 38.460 -0.048 0.000 1.087 328 Y HN 0.039 nan 8.280 nan 0.000 0.519 329 M N 1.543 121.156 119.600 0.022 0.000 2.243 329 M HA 0.167 4.649 4.480 0.003 0.000 0.341 329 M C -0.746 175.565 176.300 0.017 0.000 1.130 329 M CA 0.236 55.545 55.300 0.015 0.000 1.162 329 M CB 0.504 33.092 32.600 -0.020 0.000 1.497 329 M HN -0.164 nan 8.290 nan 0.000 0.456 330 K N 3.872 124.292 120.400 0.032 0.000 2.358 330 K HA 0.435 4.757 4.320 0.003 0.000 0.260 330 K C -1.473 175.149 176.600 0.037 0.000 0.956 330 K CA -0.605 55.700 56.287 0.031 0.000 0.834 330 K CB 1.275 33.798 32.500 0.039 0.000 1.102 330 K HN 0.656 nan 8.250 nan 0.000 0.431 331 N N 0.226 118.942 118.700 0.027 0.000 2.432 331 N HA 0.474 5.216 4.740 0.003 0.000 0.292 331 N C -0.986 174.543 175.510 0.032 0.000 1.193 331 N CA -0.419 52.647 53.050 0.027 0.000 0.878 331 N CB 1.524 40.017 38.487 0.010 0.000 1.252 331 N HN 0.226 nan 8.380 nan 0.000 0.520 332 T N 1.858 116.437 114.554 0.042 0.000 3.141 332 T HA 0.386 4.738 4.350 0.003 0.000 0.377 332 T C -2.752 171.993 174.700 0.075 0.000 1.258 332 T CA -0.971 61.178 62.100 0.083 0.000 1.263 332 T CB 1.357 70.301 68.868 0.127 0.000 1.066 332 T HN 0.342 nan 8.240 nan 0.000 0.546 333 P HA 0.559 nan 4.420 nan 0.000 0.286 333 P C -1.492 175.983 177.300 0.291 0.000 1.261 333 P CA -0.532 62.587 63.100 0.032 0.000 0.821 333 P CB 1.076 32.773 31.700 -0.006 0.000 1.013 334 Y N -1.409 119.083 120.300 0.320 0.000 2.656 334 Y HA 0.486 5.038 4.550 0.003 0.000 0.334 334 Y C -0.913 174.836 175.900 -0.252 0.000 1.179 334 Y CA -1.667 56.533 58.100 0.167 0.000 1.050 334 Y CB 0.093 38.583 38.460 0.050 0.000 1.308 334 Y HN 0.039 nan 8.280 nan 0.000 0.456 335 V N 2.192 121.903 119.914 -0.338 0.000 2.740 335 V HA 0.076 4.198 4.120 0.003 0.000 0.303 335 V C -0.588 175.463 176.094 -0.072 0.000 1.054 335 V CA -0.162 61.856 62.300 -0.471 0.000 1.106 335 V CB 0.412 31.984 31.823 -0.419 0.000 0.957 335 V HN 0.779 nan 8.190 nan 0.000 0.486 336 N N 3.578 122.214 118.700 -0.107 0.000 2.609 336 N HA 0.361 5.103 4.740 0.003 0.000 0.234 336 N C -0.754 174.733 175.510 -0.037 0.000 1.001 336 N CA -0.349 52.693 53.050 -0.013 0.000 0.926 336 N CB 0.927 39.394 38.487 -0.033 0.000 1.130 336 N HN 0.680 nan 8.380 nan 0.000 0.510 337 E N 1.209 121.393 120.200 -0.027 0.000 2.158 337 E HA 0.331 4.683 4.350 0.003 0.000 0.271 337 E C -0.581 176.006 176.600 -0.022 0.000 0.911 337 E CA -0.972 55.407 56.400 -0.035 0.000 0.767 337 E CB 2.011 31.685 29.700 -0.043 0.000 1.120 337 E HN 0.292 nan 8.360 nan 0.000 0.405 338 V N 0.657 120.558 119.914 -0.020 0.000 2.435 338 V HA 0.457 4.579 4.120 0.003 0.000 0.290 338 V C 0.442 176.526 176.094 -0.017 0.000 1.030 338 V CA -0.870 61.420 62.300 -0.016 0.000 0.881 338 V CB 1.163 32.977 31.823 -0.014 0.000 0.983 338 V HN 0.705 nan 8.190 nan 0.000 0.445 339 S N 0.000 115.690 115.700 -0.016 0.000 2.498 339 S HA 0.000 4.472 4.470 0.003 0.000 0.327 339 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 339 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 339 S HN 0.000 nan 8.310 nan 0.000 0.517