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 2vg3_1_D DATA FIRST_RESID 14 DATA SEQUENCE PQLPPAPDDY PTFPDTSTWP VVFPELPAAP YGGPCRPPQH TSKAAAPRIP DATA SEQUENCE ADRLPNHVAI VMDGNGRWAT QRGLARTEGH KMGEAVVIDI ACGAIELGIK DATA SEQUENCE WLSLYAFSTE NWKRSPEEVR FLMGFNRDVV RRRRDTLKKL GVRIRWVGSR DATA SEQUENCE PRLWRSVINE LAVAEEMTKS NDVITINYCV NYGGRTEITE ATREIAREVA DATA SEQUENCE AGRLNPERIT ESTIARHLQR PDIPDVDLFL RTSGEQRSSN FMLWQAAYAE DATA SEQUENCE YIFQDKLWPD YDRRDLWAAC EEYASRTRRF GSA 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.279 177.300 -0.035 0.000 1.155 14 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 14 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 15 Q N 0.760 120.526 119.800 -0.058 0.000 2.394 15 Q HA 0.405 4.745 4.340 -0.000 0.000 0.248 15 Q C 0.272 176.228 176.000 -0.073 0.000 0.992 15 Q CA 0.162 55.913 55.803 -0.085 0.000 0.888 15 Q CB 0.293 28.945 28.738 -0.144 0.000 1.257 15 Q HN 0.273 nan 8.270 nan 0.000 0.462 16 L N 3.563 124.744 121.223 -0.070 0.000 2.485 16 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 16 L C -1.831 174.989 176.870 -0.083 0.000 1.207 16 L CA -1.697 53.103 54.840 -0.066 0.000 0.855 16 L CB -0.011 42.016 42.059 -0.054 0.000 1.114 16 L HN 0.457 nan 8.230 nan 0.000 0.485 17 P HA 0.141 nan 4.420 nan 0.000 0.271 17 P C -2.445 174.806 177.300 -0.081 0.000 1.233 17 P CA -1.008 62.047 63.100 -0.075 0.000 0.789 17 P CB -0.371 31.291 31.700 -0.063 0.000 0.951 18 P HA 0.088 nan 4.420 nan 0.000 0.266 18 P C -0.410 176.851 177.300 -0.065 0.000 1.195 18 P CA 0.275 63.343 63.100 -0.053 0.000 0.768 18 P CB 0.102 31.782 31.700 -0.033 0.000 0.838 19 A N 5.460 128.241 122.820 -0.064 0.000 2.406 19 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 19 A C -1.843 175.725 177.584 -0.027 0.000 1.082 19 A CA -0.882 51.089 52.037 -0.111 0.000 0.786 19 A CB -1.166 17.781 19.000 -0.089 0.000 1.029 19 A HN 0.456 nan 8.150 nan 0.000 0.495 20 P HA 0.126 nan 4.420 nan 0.000 0.275 20 P C -0.155 177.202 177.300 0.094 0.000 1.228 20 P CA -0.063 63.068 63.100 0.051 0.000 0.786 20 P CB 0.727 32.470 31.700 0.072 0.000 0.927 21 D N 0.818 121.257 120.400 0.066 0.000 2.228 21 D HA -0.229 4.411 4.640 -0.000 0.000 0.203 21 D C 1.353 177.694 176.300 0.069 0.000 0.988 21 D CA 1.471 55.508 54.000 0.062 0.000 0.864 21 D CB -0.300 40.523 40.800 0.039 0.000 0.928 21 D HN 0.450 nan 8.370 nan 0.000 0.469 22 D N -1.844 118.601 120.400 0.076 0.000 2.269 22 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 22 D C 0.009 176.352 176.300 0.072 0.000 0.963 22 D CA 0.206 54.242 54.000 0.059 0.000 0.864 22 D CB -0.055 40.776 40.800 0.053 0.000 0.936 22 D HN 0.227 nan 8.370 nan 0.000 0.505 23 Y N 0.739 121.038 120.300 -0.002 0.000 2.597 23 Y HA 0.187 4.737 4.550 -0.000 0.000 0.336 23 Y C -1.962 173.930 175.900 -0.013 0.000 1.216 23 Y CA -2.133 55.965 58.100 -0.004 0.000 1.463 23 Y CB 0.351 38.815 38.460 0.007 0.000 1.303 23 Y HN 0.006 nan 8.280 nan 0.000 0.576 24 P HA 0.078 nan 4.420 nan 0.000 0.269 24 P C -0.797 176.451 177.300 -0.087 0.000 1.215 24 P CA -0.054 62.894 63.100 -0.253 0.000 0.780 24 P CB 0.552 32.021 31.700 -0.385 0.000 0.898 25 T N -0.894 113.621 114.554 -0.064 0.000 2.949 25 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 25 T C -1.177 173.535 174.700 0.019 0.000 1.034 25 T CA -0.714 61.383 62.100 -0.005 0.000 1.018 25 T CB 1.051 69.896 68.868 -0.039 0.000 1.135 25 T HN 0.296 nan 8.240 nan 0.000 0.532 26 F N 1.282 121.149 119.950 -0.139 0.000 2.688 26 F HA 0.594 5.121 4.527 -0.000 0.000 0.308 26 F C -3.002 172.758 175.800 -0.066 0.000 1.117 26 F CA -1.837 56.083 58.000 -0.133 0.000 0.976 26 F CB 2.171 41.064 39.000 -0.179 0.000 1.291 26 F HN 0.508 nan 8.300 nan 0.000 0.439 27 P HA 0.221 nan 4.420 nan 0.000 0.290 27 P C -1.592 175.393 177.300 -0.525 0.000 1.275 27 P CA -0.158 62.199 63.100 -1.238 0.000 0.841 27 P CB 1.609 32.531 31.700 -1.298 0.000 1.042 28 D N 1.861 122.032 120.400 -0.380 0.000 2.456 28 D HA 0.105 4.745 4.640 -0.000 0.000 0.219 28 D C 0.611 176.822 176.300 -0.150 0.000 1.126 28 D CA -0.173 53.707 54.000 -0.199 0.000 0.890 28 D CB 0.056 40.782 40.800 -0.123 0.000 1.025 28 D HN 0.219 nan 8.370 nan 0.000 0.511 29 T N -0.254 114.229 114.554 -0.118 0.000 3.312 29 T HA 0.006 4.356 4.350 -0.000 0.000 0.251 29 T C 1.413 176.128 174.700 0.024 0.000 1.012 29 T CA 0.078 62.158 62.100 -0.033 0.000 0.925 29 T CB -0.410 68.445 68.868 -0.022 0.000 1.049 29 T HN 0.174 nan 8.240 nan 0.000 0.583 30 S N -0.182 115.520 115.700 0.004 0.000 2.555 30 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 30 S C 0.714 175.349 174.600 0.057 0.000 0.978 30 S CA -0.138 58.077 58.200 0.026 0.000 0.934 30 S CB -0.254 62.948 63.200 0.004 0.000 0.766 30 S HN 0.473 nan 8.310 nan 0.000 0.533 31 T N 0.846 115.443 114.554 0.071 0.000 2.909 31 T HA 0.532 4.882 4.350 -0.000 0.000 0.299 31 T C -2.204 172.606 174.700 0.182 0.000 1.073 31 T CA -0.582 61.578 62.100 0.101 0.000 0.999 31 T CB 1.463 70.358 68.868 0.044 0.000 1.098 31 T HN 0.505 nan 8.240 nan 0.000 0.477 32 W N 3.951 125.281 121.300 0.050 0.000 2.839 32 W HA 0.590 5.250 4.660 -0.000 0.000 0.334 32 W C -2.327 174.244 176.519 0.087 0.000 1.064 32 W CA -1.769 55.621 57.345 0.075 0.000 1.236 32 W CB 0.661 30.172 29.460 0.085 0.000 1.405 32 W HN 0.483 nan 8.180 nan 0.000 0.478 33 P HA 0.134 nan 4.420 nan 0.000 0.269 33 P C -0.697 176.312 177.300 -0.485 0.000 1.209 33 P CA -0.320 61.974 63.100 -1.343 0.000 0.776 33 P CB 0.434 31.495 31.700 -1.066 0.000 0.876 34 V N 2.841 122.557 119.914 -0.328 0.000 2.673 34 V HA -0.022 4.098 4.120 -0.000 0.000 0.303 34 V C 0.475 176.584 176.094 0.025 0.000 1.046 34 V CA -0.101 62.158 62.300 -0.067 0.000 1.126 34 V CB 0.737 32.549 31.823 -0.018 0.000 0.934 34 V HN 0.251 nan 8.190 nan 0.000 0.487 35 V N 6.122 126.068 119.914 0.053 0.000 2.406 35 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 35 V C -0.095 176.137 176.094 0.230 0.000 1.043 35 V CA -0.374 61.987 62.300 0.101 0.000 0.915 35 V CB 0.852 32.701 31.823 0.043 0.000 0.988 35 V HN 0.649 nan 8.190 nan 0.000 0.466 36 F N 8.648 128.674 119.950 0.126 0.000 2.456 36 F HA 0.466 4.993 4.527 -0.000 0.000 0.358 36 F C -1.345 174.484 175.800 0.048 0.000 1.095 36 F CA -1.935 56.134 58.000 0.115 0.000 1.216 36 F CB 0.817 39.777 39.000 -0.066 0.000 1.125 36 F HN 0.382 nan 8.300 nan 0.000 0.549 37 P HA 0.022 nan 4.420 nan 0.000 0.272 37 P C -1.097 176.135 177.300 -0.114 0.000 1.223 37 P CA -0.378 62.586 63.100 -0.227 0.000 0.784 37 P CB 0.691 32.204 31.700 -0.312 0.000 0.923 38 E N 1.395 121.559 120.200 -0.061 0.000 2.376 38 E HA 0.203 4.553 4.350 -0.000 0.000 0.266 38 E C -0.804 175.741 176.600 -0.093 0.000 1.009 38 E CA -0.285 56.098 56.400 -0.029 0.000 0.902 38 E CB 0.151 29.831 29.700 -0.033 0.000 0.972 38 E HN 0.341 nan 8.360 nan 0.000 0.439 39 L N 5.946 127.142 121.223 -0.045 0.000 2.346 39 L HA 0.455 4.795 4.340 -0.000 0.000 0.276 39 L C -1.979 174.860 176.870 -0.053 0.000 1.006 39 L CA -2.376 52.408 54.840 -0.093 0.000 0.817 39 L CB 1.451 43.525 42.059 0.026 0.000 1.272 39 L HN 0.565 nan 8.230 nan 0.000 0.421 40 P HA 0.020 nan 4.420 nan 0.000 0.267 40 P C 0.416 177.723 177.300 0.012 0.000 1.201 40 P CA -0.072 63.019 63.100 -0.015 0.000 0.775 40 P CB 0.804 32.519 31.700 0.025 0.000 0.854 41 A N 3.667 126.475 122.820 -0.021 0.000 1.908 41 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 41 A C 1.358 178.914 177.584 -0.048 0.000 1.181 41 A CA 1.557 53.564 52.037 -0.049 0.000 0.627 41 A CB -1.593 17.346 19.000 -0.101 0.000 0.818 41 A HN 0.853 nan 8.150 nan 0.000 0.445 42 A N -0.991 121.808 122.820 -0.036 0.000 2.415 42 A HA -0.067 4.253 4.320 -0.000 0.000 0.292 42 A C -1.206 176.334 177.584 -0.074 0.000 1.452 42 A CA 0.647 52.668 52.037 -0.026 0.000 0.750 42 A CB -2.018 17.003 19.000 0.035 0.000 1.099 42 A HN 0.587 nan 8.150 nan 0.000 0.391 43 P HA 0.427 nan 4.420 nan 0.000 0.282 43 P C -0.055 177.192 177.300 -0.088 0.000 1.287 43 P CA -0.162 62.773 63.100 -0.276 0.000 0.792 43 P CB 0.453 31.638 31.700 -0.858 0.000 1.163 44 Y N -1.420 118.883 120.300 0.005 0.000 2.720 44 Y HA 0.372 4.922 4.550 -0.000 0.000 0.277 44 Y C 1.521 177.421 175.900 -0.000 0.000 1.144 44 Y CA -0.132 57.969 58.100 0.003 0.000 1.221 44 Y CB -0.103 38.358 38.460 0.001 0.000 1.163 44 Y HN 0.444 nan 8.280 nan 0.000 0.537 45 G N -0.523 108.347 108.800 0.116 0.000 4.084 45 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 45 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 45 G C 1.025 175.952 174.900 0.046 0.000 1.303 45 G CA 0.263 45.407 45.100 0.073 0.000 1.289 45 G HN 0.622 nan 8.290 nan 0.000 0.609 46 G N 1.574 110.407 108.800 0.056 0.000 2.574 46 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.301 46 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.301 46 G C -1.554 173.355 174.900 0.015 0.000 1.166 46 G CA -0.057 45.062 45.100 0.032 0.000 0.971 46 G HN 0.658 nan 8.290 nan 0.000 0.542 47 P HA 0.338 nan 4.420 nan 0.000 0.264 47 P C 0.406 177.718 177.300 0.020 0.000 1.183 47 P CA 0.098 63.200 63.100 0.003 0.000 0.763 47 P CB 0.127 31.824 31.700 -0.006 0.000 0.807 48 C N 3.622 122.943 119.300 0.036 0.000 2.652 48 C HA 0.194 4.654 4.460 -0.000 0.000 0.412 48 C C 1.475 176.525 174.990 0.100 0.000 1.294 48 C CA -0.499 58.567 59.018 0.080 0.000 2.127 48 C CB -0.628 27.176 27.740 0.107 0.000 2.691 48 C HN 0.585 nan 8.230 nan 0.000 0.615 49 R N 2.743 123.317 120.500 0.124 0.000 2.449 49 R HA 0.144 4.484 4.340 -0.000 0.000 0.296 49 R C -2.312 174.119 176.300 0.219 0.000 1.047 49 R CA -0.738 55.409 56.100 0.078 0.000 1.018 49 R CB 0.244 30.465 30.300 -0.133 0.000 0.962 49 R HN 0.462 nan 8.270 nan 0.000 0.428 50 P HA 0.052 nan 4.420 nan 0.000 0.267 50 P C -2.442 175.050 177.300 0.320 0.000 1.200 50 P CA -0.981 62.264 63.100 0.242 0.000 0.772 50 P CB 0.129 31.936 31.700 0.177 0.000 0.855 51 P HA -0.006 nan 4.420 nan 0.000 0.268 51 P C -0.084 177.369 177.300 0.255 0.000 1.208 51 P CA 0.153 63.377 63.100 0.206 0.000 0.777 51 P CB 0.471 32.096 31.700 -0.124 0.000 0.875 52 Q N 0.596 120.570 119.800 0.290 0.000 2.492 52 Q HA -0.006 4.334 4.340 -0.000 0.000 0.238 52 Q C 0.585 176.727 176.000 0.237 0.000 1.045 52 Q CA -0.111 55.842 55.803 0.250 0.000 0.934 52 Q CB 0.254 29.122 28.738 0.217 0.000 1.276 52 Q HN 0.531 nan 8.270 nan 0.000 0.521 53 H N 0.652 119.807 119.070 0.142 0.000 2.690 53 H HA -0.007 4.549 4.556 -0.000 0.000 0.365 53 H C 0.494 175.849 175.328 0.046 0.000 1.142 53 H CA 0.622 56.713 56.048 0.072 0.000 1.417 53 H CB 1.111 30.871 29.762 -0.003 0.000 1.446 53 H HN 0.771 nan 8.280 nan 0.000 0.599 54 T N 2.169 116.327 114.554 -0.661 0.000 2.680 54 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 54 T C 2.168 176.697 174.700 -0.284 0.000 1.033 54 T CA 2.106 63.924 62.100 -0.470 0.000 1.152 54 T CB -0.392 68.141 68.868 -0.558 0.000 0.859 54 T HN 0.718 nan 8.240 nan 0.000 0.452 55 S N 1.018 116.548 115.700 -0.283 0.000 2.474 55 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 55 S C 0.982 175.629 174.600 0.078 0.000 0.997 55 S CA 0.848 59.058 58.200 0.017 0.000 0.949 55 S CB -0.490 62.845 63.200 0.225 0.000 0.766 55 S HN 0.617 nan 8.310 nan 0.000 0.517 56 K N 0.188 120.650 120.400 0.103 0.000 3.160 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.280 56 K C 0.250 176.953 176.600 0.172 0.000 1.154 56 K CA 0.325 56.690 56.287 0.131 0.000 0.822 56 K CB -2.610 29.938 32.500 0.081 0.000 1.239 56 K HN 0.668 nan 8.250 nan 0.000 0.489 57 A N 0.736 123.704 122.820 0.246 0.000 2.445 57 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 57 A C 0.567 178.362 177.584 0.352 0.000 1.075 57 A CA 0.390 52.601 52.037 0.289 0.000 0.777 57 A CB 0.468 19.675 19.000 0.344 0.000 1.013 57 A HN 0.448 nan 8.150 nan 0.000 0.493 58 A N 1.103 124.040 122.820 0.196 0.000 2.312 58 A HA 0.689 5.009 4.320 -0.000 0.000 0.326 58 A C 0.590 177.931 177.584 -0.406 0.000 1.172 58 A CA 0.020 52.045 52.037 -0.020 0.000 0.821 58 A CB 0.433 19.401 19.000 -0.053 0.000 1.166 58 A HN 2.155 nan 8.150 nan 0.000 0.493 59 A N 3.350 125.603 122.820 -0.946 0.000 2.462 59 A HA 0.572 4.892 4.320 -0.000 0.000 0.243 59 A C -2.003 175.150 177.584 -0.718 0.000 1.076 59 A CA -0.995 50.074 52.037 -1.613 0.000 0.773 59 A CB -0.549 17.632 19.000 -1.364 0.000 1.010 59 A HN 0.666 nan 8.150 nan 0.000 0.493 60 P HA 0.194 nan 4.420 nan 0.000 0.274 60 P C -0.722 176.457 177.300 -0.202 0.000 1.231 60 P CA -0.305 62.646 63.100 -0.249 0.000 0.790 60 P CB 0.538 32.163 31.700 -0.126 0.000 0.951 61 R N 2.158 122.585 120.500 -0.120 0.000 2.891 61 R HA 0.336 4.676 4.340 -0.000 0.000 0.248 61 R C -0.045 176.225 176.300 -0.051 0.000 1.439 61 R CA -0.234 55.815 56.100 -0.087 0.000 1.288 61 R CB -0.686 29.577 30.300 -0.063 0.000 1.212 61 R HN 0.487 nan 8.270 nan 0.000 0.605 62 I N 4.752 125.294 120.570 -0.047 0.000 2.315 62 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 62 I C -1.721 174.400 176.117 0.006 0.000 1.006 62 I CA -2.420 58.877 61.300 -0.004 0.000 1.265 62 I CB 1.353 39.364 38.000 0.019 0.000 1.387 62 I HN 0.174 nan 8.210 nan 0.000 0.475 63 P HA 0.030 nan 4.420 nan 0.000 0.269 63 P C 0.455 177.778 177.300 0.038 0.000 1.215 63 P CA -0.160 62.952 63.100 0.019 0.000 0.780 63 P CB 1.035 32.746 31.700 0.019 0.000 0.898 64 A N 3.088 125.928 122.820 0.033 0.000 1.948 64 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 64 A C 1.584 179.208 177.584 0.067 0.000 1.177 64 A CA 2.172 54.236 52.037 0.046 0.000 0.636 64 A CB -1.283 17.737 19.000 0.034 0.000 0.815 64 A HN 0.661 nan 8.150 nan 0.000 0.449 65 D N -1.870 118.565 120.400 0.058 0.000 2.363 65 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 65 D C 1.188 177.541 176.300 0.088 0.000 1.020 65 D CA 0.424 54.464 54.000 0.066 0.000 0.892 65 D CB -0.149 40.677 40.800 0.044 0.000 0.900 65 D HN 0.277 nan 8.370 nan 0.000 0.531 66 R N -0.432 120.131 120.500 0.104 0.000 2.535 66 R HA 0.284 4.624 4.340 -0.000 0.000 0.323 66 R C -0.122 176.345 176.300 0.279 0.000 0.979 66 R CA -0.666 55.520 56.100 0.142 0.000 1.120 66 R CB -0.069 30.275 30.300 0.073 0.000 1.306 66 R HN 0.173 nan 8.270 nan 0.000 0.540 67 L N 3.705 125.056 121.223 0.214 0.000 2.326 67 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 67 L C -2.207 174.751 176.870 0.146 0.000 1.092 67 L CA -1.988 52.957 54.840 0.175 0.000 0.810 67 L CB 0.798 42.913 42.059 0.092 0.000 1.153 67 L HN -0.079 nan 8.230 nan 0.000 0.439 68 P HA 0.139 nan 4.420 nan 0.000 0.276 68 P C -0.360 176.922 177.300 -0.030 0.000 1.243 68 P CA -0.119 62.812 63.100 -0.281 0.000 0.768 68 P CB 0.745 32.003 31.700 -0.736 0.000 0.856 69 N N 2.613 121.349 118.700 0.060 0.000 2.084 69 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 69 N C 0.177 175.832 175.510 0.241 0.000 1.030 69 N CA 1.269 54.409 53.050 0.150 0.000 0.849 69 N CB -0.159 38.414 38.487 0.144 0.000 1.012 69 N HN 0.616 nan 8.380 nan 0.000 0.423 70 H N -0.414 118.679 119.070 0.039 0.000 2.800 70 H HA 0.424 4.980 4.556 -0.000 0.000 0.322 70 H C -1.371 173.942 175.328 -0.025 0.000 0.979 70 H CA -1.019 55.061 56.048 0.053 0.000 1.277 70 H CB 0.853 30.578 29.762 -0.062 0.000 1.484 70 H HN -0.166 nan 8.280 nan 0.000 0.512 71 V N 4.132 124.160 119.914 0.190 0.000 2.439 71 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 71 V C 0.183 176.281 176.094 0.007 0.000 1.039 71 V CA -0.520 61.789 62.300 0.015 0.000 0.913 71 V CB 1.080 32.934 31.823 0.051 0.000 0.983 71 V HN 0.855 nan 8.190 nan 0.000 0.460 72 A N 6.475 129.176 122.820 -0.199 0.000 2.318 72 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 72 A C -0.719 176.721 177.584 -0.241 0.000 1.170 72 A CA -0.522 51.385 52.037 -0.216 0.000 0.810 72 A CB 0.666 19.352 19.000 -0.524 0.000 1.198 72 A HN 0.768 nan 8.150 nan 0.000 0.484 73 I N 2.953 123.471 120.570 -0.086 0.000 2.418 73 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 73 I C -0.732 175.173 176.117 -0.353 0.000 1.008 73 I CA -0.913 60.261 61.300 -0.211 0.000 1.104 73 I CB 2.052 39.964 38.000 -0.147 0.000 1.264 73 I HN 0.277 nan 8.210 nan 0.000 0.438 74 V N 7.103 126.804 119.914 -0.356 0.000 2.353 74 V HA 0.278 4.398 4.120 -0.000 0.000 0.264 74 V C 0.413 176.270 176.094 -0.395 0.000 1.049 74 V CA -0.289 61.808 62.300 -0.338 0.000 0.896 74 V CB 0.829 32.624 31.823 -0.046 0.000 1.025 74 V HN 0.657 nan 8.190 nan 0.000 0.475 75 M N 4.880 124.094 119.600 -0.644 0.000 2.146 75 M HA 0.414 4.894 4.480 -0.000 0.000 0.352 75 M C -0.511 175.485 176.300 -0.507 0.000 1.343 75 M CA 0.358 55.063 55.300 -0.993 0.000 1.115 75 M CB 0.516 32.117 32.600 -1.665 0.000 1.657 75 M HN 0.541 nan 8.290 nan 0.000 0.471 76 D N 1.238 121.504 120.400 -0.223 0.000 2.753 76 D HA 0.615 5.255 4.640 -0.000 0.000 0.224 76 D C 0.253 176.612 176.300 0.099 0.000 1.213 76 D CA 0.469 54.439 54.000 -0.051 0.000 0.833 76 D CB 1.986 42.769 40.800 -0.029 0.000 1.607 76 D HN 0.717 nan 8.370 nan 0.000 0.463 77 G N 2.500 111.360 108.800 0.100 0.000 2.175 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.182 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.182 77 G C 0.929 175.935 174.900 0.176 0.000 1.003 77 G CA 0.159 45.347 45.100 0.146 0.000 0.666 77 G HN 0.445 nan 8.290 nan 0.000 0.506 78 N N 1.027 119.808 118.700 0.135 0.000 2.120 78 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 78 N C 2.364 177.887 175.510 0.022 0.000 1.024 78 N CA 1.988 55.083 53.050 0.075 0.000 0.852 78 N CB -0.680 37.831 38.487 0.040 0.000 1.003 78 N HN 0.552 nan 8.380 nan 0.000 0.424 79 G N 0.821 109.602 108.800 -0.032 0.000 2.404 79 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 79 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 79 G C 1.728 176.639 174.900 0.018 0.000 1.174 79 G CA 0.423 45.490 45.100 -0.055 0.000 0.780 79 G HN 0.258 nan 8.290 nan 0.000 0.537 80 R N -1.163 119.372 120.500 0.058 0.000 2.096 80 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 80 R C 2.225 178.574 176.300 0.081 0.000 1.127 80 R CA 1.305 57.438 56.100 0.055 0.000 0.968 80 R CB -0.396 29.942 30.300 0.065 0.000 0.861 80 R HN 0.560 nan 8.270 nan 0.000 0.440 81 W N 0.934 122.214 121.300 -0.033 0.000 2.335 81 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 81 W C 2.201 178.684 176.519 -0.061 0.000 1.213 81 W CA 1.984 59.311 57.345 -0.030 0.000 1.274 81 W CB -0.241 29.214 29.460 -0.009 0.000 1.148 81 W HN 0.108 nan 8.180 nan 0.000 0.498 82 A N -0.672 122.281 122.820 0.221 0.000 1.898 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 82 A C 1.865 179.375 177.584 -0.124 0.000 1.181 82 A CA 2.246 54.307 52.037 0.041 0.000 0.620 82 A CB -1.334 17.693 19.000 0.045 0.000 0.819 82 A HN 0.288 nan 8.150 nan 0.000 0.442 83 T N 0.124 114.623 114.554 -0.091 0.000 2.867 83 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 83 T C 1.968 176.586 174.700 -0.138 0.000 1.057 83 T CA 1.594 63.633 62.100 -0.101 0.000 1.136 83 T CB -0.257 68.572 68.868 -0.066 0.000 0.874 83 T HN 0.610 nan 8.240 nan 0.000 0.466 84 Q N 0.595 120.284 119.800 -0.184 0.000 2.135 84 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 84 Q C 1.826 177.674 176.000 -0.253 0.000 0.981 84 Q CA 1.184 56.856 55.803 -0.219 0.000 0.856 84 Q CB -0.073 28.495 28.738 -0.283 0.000 0.902 84 Q HN 0.430 nan 8.270 nan 0.000 0.425 85 R N -0.958 119.347 120.500 -0.326 0.000 2.468 85 R HA 0.190 4.530 4.340 -0.000 0.000 0.280 85 R C 0.537 176.720 176.300 -0.196 0.000 0.963 85 R CA 0.395 56.317 56.100 -0.296 0.000 1.083 85 R CB 0.816 30.850 30.300 -0.443 0.000 1.200 85 R HN 0.242 nan 8.270 nan 0.000 0.541 86 G N 1.569 110.274 108.800 -0.158 0.000 2.221 86 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 86 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 86 G C -0.099 174.736 174.900 -0.108 0.000 1.041 86 G CA 0.148 45.179 45.100 -0.114 0.000 0.807 86 G HN 0.190 nan 8.290 nan 0.000 0.502 87 L N -0.582 120.569 121.223 -0.120 0.000 2.322 87 L HA 0.831 5.171 4.340 -0.000 0.000 0.269 87 L C 1.026 177.833 176.870 -0.105 0.000 1.012 87 L CA -0.897 53.882 54.840 -0.103 0.000 0.815 87 L CB 1.675 43.681 42.059 -0.089 0.000 1.295 87 L HN 0.274 nan 8.230 nan 0.000 0.438 88 A N 0.986 123.734 122.820 -0.119 0.000 2.445 88 A HA 0.185 4.505 4.320 -0.000 0.000 0.242 88 A C 1.226 178.696 177.584 -0.190 0.000 1.075 88 A CA -0.214 51.733 52.037 -0.150 0.000 0.777 88 A CB 0.190 19.085 19.000 -0.174 0.000 1.013 88 A HN 0.936 nan 8.150 nan 0.000 0.493 89 R N 1.202 121.575 120.500 -0.213 0.000 2.193 89 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 89 R C 1.581 177.596 176.300 -0.476 0.000 1.110 89 R CA 1.816 57.740 56.100 -0.294 0.000 0.988 89 R CB -1.286 28.860 30.300 -0.257 0.000 0.871 89 R HN 0.813 nan 8.270 nan 0.000 0.458 90 T N -0.365 113.894 114.554 -0.493 0.000 2.759 90 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 90 T C 1.608 175.994 174.700 -0.523 0.000 1.042 90 T CA 1.164 62.804 62.100 -0.768 0.000 1.140 90 T CB -0.120 68.065 68.868 -1.139 0.000 0.864 90 T HN 0.196 nan 8.240 nan 0.000 0.455 91 E N 1.502 121.481 120.200 -0.368 0.000 2.110 91 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 91 E C 2.537 179.036 176.600 -0.168 0.000 0.988 91 E CA 1.313 57.560 56.400 -0.256 0.000 0.804 91 E CB -1.216 28.413 29.700 -0.118 0.000 0.745 91 E HN 0.711 nan 8.360 nan 0.000 0.458 92 G N 1.605 110.328 108.800 -0.129 0.000 2.459 92 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 92 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 92 G C 1.405 176.193 174.900 -0.186 0.000 1.183 92 G CA 1.014 46.043 45.100 -0.118 0.000 0.776 92 G HN 0.299 nan 8.290 nan 0.000 0.552 93 H N 0.837 119.842 119.070 -0.109 0.000 2.353 93 H HA 0.011 4.567 4.556 -0.000 0.000 0.300 93 H C 2.602 177.848 175.328 -0.136 0.000 1.090 93 H CA 1.364 57.369 56.048 -0.071 0.000 1.327 93 H CB -0.208 29.535 29.762 -0.032 0.000 1.383 93 H HN 0.376 nan 8.280 nan 0.000 0.508 94 K N -0.100 120.175 120.400 -0.207 0.000 2.063 94 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 94 K C 2.098 178.811 176.600 0.189 0.000 1.048 94 K CA 1.101 57.292 56.287 -0.160 0.000 0.928 94 K CB 0.037 32.066 32.500 -0.784 0.000 0.713 94 K HN 0.128 nan 8.250 nan 0.000 0.442 95 M N -0.264 119.297 119.600 -0.065 0.000 2.319 95 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 95 M C 2.186 178.490 176.300 0.008 0.000 1.068 95 M CA 1.129 56.376 55.300 -0.089 0.000 1.118 95 M CB -0.949 31.338 32.600 -0.522 0.000 1.395 95 M HN 0.242 nan 8.290 nan 0.000 0.435 96 G N -0.341 108.543 108.800 0.140 0.000 2.598 96 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 96 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 96 G C 1.489 176.683 174.900 0.490 0.000 1.131 96 G CA 0.385 45.695 45.100 0.350 0.000 0.785 96 G HN 0.548 nan 8.290 nan 0.000 0.539 97 E N 0.649 121.159 120.200 0.517 0.000 2.017 97 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 97 E C 2.798 179.617 176.600 0.364 0.000 0.997 97 E CA 0.993 57.685 56.400 0.487 0.000 0.804 97 E CB -0.225 29.822 29.700 0.579 0.000 0.757 97 E HN 0.288 nan 8.360 nan 0.000 0.448 98 A N 0.670 123.679 122.820 0.316 0.000 1.940 98 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 98 A C 2.397 180.128 177.584 0.244 0.000 1.176 98 A CA 1.616 53.817 52.037 0.274 0.000 0.631 98 A CB -0.704 18.339 19.000 0.072 0.000 0.814 98 A HN 0.251 nan 8.150 nan 0.000 0.446 99 V N -0.501 119.467 119.914 0.090 0.000 2.407 99 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 99 V C 2.538 178.709 176.094 0.128 0.000 1.055 99 V CA 1.834 64.073 62.300 -0.102 0.000 1.049 99 V CB -0.782 30.629 31.823 -0.686 0.000 0.662 99 V HN 0.384 nan 8.190 nan 0.000 0.455 100 V N 0.015 120.162 119.914 0.389 0.000 2.287 100 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 100 V C 2.320 178.601 176.094 0.313 0.000 1.053 100 V CA 1.908 64.488 62.300 0.467 0.000 1.027 100 V CB -0.507 31.579 31.823 0.438 0.000 0.646 100 V HN 0.389 nan 8.190 nan 0.000 0.447 101 I N 0.337 121.084 120.570 0.296 0.000 2.315 101 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 101 I C 2.359 178.616 176.117 0.234 0.000 1.117 101 I CA 1.866 63.288 61.300 0.203 0.000 1.404 101 I CB -1.330 36.768 38.000 0.164 0.000 1.071 101 I HN 0.411 nan 8.210 nan 0.000 0.419 102 D N 1.184 121.845 120.400 0.434 0.000 2.123 102 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 102 D C 2.025 178.429 176.300 0.173 0.000 0.992 102 D CA 1.277 55.505 54.000 0.380 0.000 0.833 102 D CB 0.071 41.048 40.800 0.295 0.000 0.954 102 D HN 0.149 nan 8.370 nan 0.000 0.455 103 I N 0.521 121.188 120.570 0.163 0.000 2.439 103 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 103 I C 2.303 178.520 176.117 0.166 0.000 1.139 103 I CA 0.817 62.210 61.300 0.154 0.000 1.438 103 I CB -0.717 37.449 38.000 0.276 0.000 1.085 103 I HN 0.047 nan 8.210 nan 0.000 0.427 104 A N -0.460 122.459 122.820 0.165 0.000 1.883 104 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 104 A C 2.492 180.146 177.584 0.117 0.000 1.186 104 A CA 2.082 54.193 52.037 0.124 0.000 0.624 104 A CB -1.429 17.619 19.000 0.080 0.000 0.822 104 A HN 0.513 nan 8.150 nan 0.000 0.444 105 C N -1.014 118.361 119.300 0.125 0.000 2.413 105 C HA -0.013 4.447 4.460 -0.000 0.000 0.276 105 C C 2.968 178.080 174.990 0.204 0.000 1.248 105 C CA 0.656 59.765 59.018 0.152 0.000 1.742 105 C CB -1.696 26.146 27.740 0.171 0.000 2.017 105 C HN 0.716 nan 8.230 nan 0.000 0.481 106 G N 0.102 109.022 108.800 0.200 0.000 2.403 106 G HA2 0.058 4.018 3.960 -0.000 0.000 0.216 106 G HA3 0.058 4.018 3.960 -0.000 0.000 0.216 106 G C 1.859 177.027 174.900 0.448 0.000 1.154 106 G CA 0.900 46.199 45.100 0.332 0.000 0.784 106 G HN 0.611 nan 8.290 nan 0.000 0.538 107 A N 0.821 123.801 122.820 0.266 0.000 1.933 107 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 107 A C 2.369 180.058 177.584 0.174 0.000 1.175 107 A CA 1.279 53.450 52.037 0.224 0.000 0.628 107 A CB -0.327 18.771 19.000 0.163 0.000 0.814 107 A HN 0.383 nan 8.150 nan 0.000 0.444 108 I N -0.672 119.987 120.570 0.148 0.000 2.286 108 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 108 I C 2.456 178.629 176.117 0.094 0.000 1.104 108 I CA 1.416 62.773 61.300 0.094 0.000 1.397 108 I CB -0.437 37.608 38.000 0.075 0.000 1.072 108 I HN 0.394 nan 8.210 nan 0.000 0.417 109 E N 0.509 120.800 120.200 0.152 0.000 2.118 109 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 109 E C 2.079 178.676 176.600 -0.005 0.000 0.992 109 E CA 1.216 57.675 56.400 0.099 0.000 0.804 109 E CB -0.113 29.718 29.700 0.219 0.000 0.741 109 E HN 0.286 nan 8.360 nan 0.000 0.458 110 L N -0.747 120.503 121.223 0.045 0.000 2.179 110 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 110 L C 1.399 178.259 176.870 -0.015 0.000 1.096 110 L CA 1.948 56.751 54.840 -0.062 0.000 0.779 110 L CB 0.153 42.237 42.059 0.042 0.000 0.922 110 L HN 0.258 nan 8.230 nan 0.000 0.443 111 G N -0.869 107.949 108.800 0.031 0.000 2.143 111 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.175 111 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.175 111 G C 0.281 175.206 174.900 0.042 0.000 1.004 111 G CA -0.020 45.094 45.100 0.023 0.000 0.671 111 G HN 0.261 nan 8.290 nan 0.000 0.512 112 I N 0.705 121.315 120.570 0.067 0.000 2.618 112 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 112 I C 1.554 177.704 176.117 0.055 0.000 1.146 112 I CA -0.146 61.202 61.300 0.080 0.000 1.425 112 I CB 0.835 38.900 38.000 0.109 0.000 1.383 112 I HN -0.107 nan 8.210 nan 0.000 0.562 113 K N 4.438 124.882 120.400 0.074 0.000 2.242 113 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 113 K C -0.592 175.899 176.600 -0.181 0.000 1.050 113 K CA 0.824 57.099 56.287 -0.021 0.000 0.981 113 K CB 0.146 32.691 32.500 0.076 0.000 0.795 113 K HN 0.488 nan 8.250 nan 0.000 0.477 114 W N 0.376 121.663 121.300 -0.023 0.000 2.839 114 W HA 0.442 5.102 4.660 -0.000 0.000 0.334 114 W C -1.118 175.415 176.519 0.024 0.000 1.064 114 W CA -0.784 56.506 57.345 -0.092 0.000 1.236 114 W CB 1.228 30.505 29.460 -0.304 0.000 1.405 114 W HN -0.259 nan 8.180 nan 0.000 0.478 115 L N 3.230 124.606 121.223 0.255 0.000 2.439 115 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 115 L C -0.715 176.306 176.870 0.253 0.000 0.972 115 L CA -0.297 54.694 54.840 0.252 0.000 0.836 115 L CB 1.840 43.999 42.059 0.167 0.000 1.255 115 L HN 0.227 nan 8.230 nan 0.000 0.404 116 S N 5.744 121.618 115.700 0.290 0.000 2.451 116 S HA 0.773 5.243 4.470 -0.000 0.000 0.301 116 S C -0.715 174.037 174.600 0.254 0.000 1.116 116 S CA -0.491 57.861 58.200 0.254 0.000 1.093 116 S CB 1.074 64.391 63.200 0.195 0.000 1.017 116 S HN 0.514 nan 8.310 nan 0.000 0.482 117 L N 3.107 124.444 121.223 0.190 0.000 2.356 117 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 117 L C -0.774 175.980 176.870 -0.194 0.000 0.996 117 L CA -0.655 54.169 54.840 -0.027 0.000 0.822 117 L CB 1.409 43.446 42.059 -0.037 0.000 1.256 117 L HN 0.736 nan 8.230 nan 0.000 0.413 118 Y N 2.737 122.572 120.300 -0.776 0.000 2.568 118 Y HA 0.138 4.688 4.550 -0.000 0.000 0.338 118 Y C 1.285 176.836 175.900 -0.583 0.000 1.245 118 Y CA -0.714 56.812 58.100 -0.956 0.000 1.667 118 Y CB 1.017 38.536 38.460 -1.568 0.000 1.568 118 Y HN 0.883 nan 8.280 nan 0.000 0.471 119 A N 4.733 127.345 122.820 -0.347 0.000 1.930 119 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 119 A C -0.202 177.262 177.584 -0.200 0.000 1.175 119 A CA 1.077 52.892 52.037 -0.371 0.000 0.627 119 A CB 0.069 18.667 19.000 -0.670 0.000 0.815 119 A HN 0.627 nan 8.150 nan 0.000 0.443 120 F N -1.138 118.611 119.950 -0.335 0.000 2.623 120 F HA 0.479 5.006 4.527 -0.000 0.000 0.323 120 F C -0.291 175.347 175.800 -0.271 0.000 1.158 120 F CA -0.546 57.242 58.000 -0.353 0.000 1.030 120 F CB 1.402 40.221 39.000 -0.301 0.000 1.280 120 F HN -0.054 nan 8.300 nan 0.000 0.474 121 S N 2.100 117.293 115.700 -0.846 0.000 2.617 121 S HA 0.340 4.810 4.470 -0.000 0.000 0.283 121 S C 1.215 175.673 174.600 -0.237 0.000 1.189 121 S CA 0.181 58.099 58.200 -0.469 0.000 1.036 121 S CB 1.420 64.187 63.200 -0.723 0.000 1.014 121 S HN 0.842 nan 8.310 nan 0.000 0.522 122 T N 1.143 115.788 114.554 0.152 0.000 2.849 122 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 122 T C 1.170 176.014 174.700 0.240 0.000 1.066 122 T CA 1.047 63.348 62.100 0.334 0.000 1.130 122 T CB -0.340 68.698 68.868 0.282 0.000 0.864 122 T HN 0.638 nan 8.240 nan 0.000 0.481 123 E N 1.759 121.981 120.200 0.037 0.000 2.274 123 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 123 E C 1.850 178.377 176.600 -0.121 0.000 0.996 123 E CA 0.552 56.950 56.400 -0.002 0.000 0.840 123 E CB -0.549 29.138 29.700 -0.021 0.000 0.772 123 E HN 0.737 nan 8.360 nan 0.000 0.491 124 N N -0.126 118.317 118.700 -0.429 0.000 2.519 124 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 124 N C 1.160 176.458 175.510 -0.352 0.000 1.062 124 N CA 0.350 53.013 53.050 -0.645 0.000 0.910 124 N CB -0.173 37.410 38.487 -1.508 0.000 0.958 124 N HN 0.250 nan 8.380 nan 0.000 0.445 125 W N 1.506 122.779 121.300 -0.044 0.000 2.525 125 W HA -0.014 4.646 4.660 -0.000 0.000 0.259 125 W C 1.649 178.208 176.519 0.067 0.000 1.253 125 W CA 0.248 57.670 57.345 0.128 0.000 1.262 125 W CB 0.091 29.643 29.460 0.154 0.000 1.122 125 W HN -0.018 nan 8.180 nan 0.000 0.607 126 K N 0.305 120.820 120.400 0.191 0.000 2.486 126 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 126 K C 0.886 177.533 176.600 0.079 0.000 1.033 126 K CA 0.318 56.678 56.287 0.121 0.000 1.004 126 K CB -0.010 32.533 32.500 0.072 0.000 0.798 126 K HN 0.149 nan 8.250 nan 0.000 0.495 127 R N 1.300 121.835 120.500 0.058 0.000 2.747 127 R HA 0.056 4.396 4.340 -0.000 0.000 0.278 127 R C 0.571 176.921 176.300 0.084 0.000 1.153 127 R CA -0.096 56.031 56.100 0.045 0.000 1.206 127 R CB 0.317 30.624 30.300 0.012 0.000 1.161 127 R HN 0.064 nan 8.270 nan 0.000 0.589 128 S N 1.081 116.824 115.700 0.072 0.000 2.563 128 S HA 0.030 4.500 4.470 -0.000 0.000 0.284 128 S C -1.554 173.116 174.600 0.117 0.000 1.331 128 S CA -1.139 57.111 58.200 0.083 0.000 1.047 128 S CB 0.796 64.033 63.200 0.062 0.000 0.859 128 S HN 0.453 nan 8.310 nan 0.000 0.514 129 P HA -0.097 nan 4.420 nan 0.000 0.219 129 P C 0.771 178.168 177.300 0.162 0.000 1.146 129 P CA 1.190 64.392 63.100 0.170 0.000 0.808 129 P CB 0.042 31.838 31.700 0.161 0.000 0.779 130 E N 0.316 120.593 120.200 0.128 0.000 2.072 130 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 130 E C 2.208 178.895 176.600 0.146 0.000 0.985 130 E CA 1.021 57.498 56.400 0.128 0.000 0.801 130 E CB -0.669 29.083 29.700 0.087 0.000 0.750 130 E HN 0.413 nan 8.360 nan 0.000 0.452 131 E N 0.444 120.717 120.200 0.121 0.000 2.106 131 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 131 E C 1.925 178.617 176.600 0.153 0.000 0.984 131 E CA 0.951 57.438 56.400 0.145 0.000 0.806 131 E CB 0.165 29.932 29.700 0.112 0.000 0.750 131 E HN 0.069 nan 8.360 nan 0.000 0.458 132 V N 1.312 121.290 119.914 0.107 0.000 2.343 132 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 132 V C 2.453 178.476 176.094 -0.118 0.000 1.051 132 V CA 2.007 64.315 62.300 0.014 0.000 1.036 132 V CB -0.502 31.363 31.823 0.070 0.000 0.654 132 V HN 0.269 nan 8.190 nan 0.000 0.451 133 R N -1.037 119.499 120.500 0.060 0.000 2.081 133 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 133 R C 2.259 178.572 176.300 0.022 0.000 1.131 133 R CA 1.880 58.048 56.100 0.112 0.000 0.960 133 R CB -0.525 29.967 30.300 0.320 0.000 0.856 133 R HN 0.554 nan 8.270 nan 0.000 0.436 134 F N 1.595 121.538 119.950 -0.011 0.000 2.134 134 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 134 F C 1.877 177.642 175.800 -0.059 0.000 1.097 134 F CA 1.388 59.389 58.000 0.001 0.000 1.264 134 F CB -0.186 38.822 39.000 0.013 0.000 1.001 134 F HN -0.113 nan 8.300 nan 0.000 0.479 135 L N -0.515 120.624 121.223 -0.141 0.000 2.093 135 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 135 L C 2.558 179.129 176.870 -0.499 0.000 1.085 135 L CA 0.827 55.510 54.840 -0.263 0.000 0.755 135 L CB -0.591 41.408 42.059 -0.099 0.000 0.904 135 L HN 0.211 nan 8.230 nan 0.000 0.435 136 M N -0.508 118.610 119.600 -0.804 0.000 2.067 136 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 136 M C 2.442 178.292 176.300 -0.750 0.000 1.069 136 M CA 2.016 56.628 55.300 -1.148 0.000 1.117 136 M CB -1.677 29.541 32.600 -2.304 0.000 1.334 136 M HN 0.327 nan 8.290 nan 0.000 0.407 137 G N -0.595 107.857 108.800 -0.580 0.000 2.440 137 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 137 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 137 G C 1.436 176.239 174.900 -0.162 0.000 1.154 137 G CA 0.516 45.530 45.100 -0.144 0.000 0.767 137 G HN 0.334 nan 8.290 nan 0.000 0.552 138 F N 2.115 121.760 119.950 -0.509 0.000 2.102 138 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 138 F C 2.487 178.166 175.800 -0.201 0.000 1.105 138 F CA 1.564 59.304 58.000 -0.433 0.000 1.239 138 F CB -0.336 38.240 39.000 -0.708 0.000 0.991 138 F HN 0.076 nan 8.300 nan 0.000 0.474 139 N N 0.347 118.908 118.700 -0.231 0.000 2.166 139 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 139 N C 2.193 177.590 175.510 -0.189 0.000 1.019 139 N CA 1.182 54.126 53.050 -0.177 0.000 0.856 139 N CB -0.470 37.984 38.487 -0.054 0.000 0.993 139 N HN 0.355 nan 8.380 nan 0.000 0.426 140 R N 1.268 121.662 120.500 -0.176 0.000 2.080 140 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 140 R C 0.970 177.183 176.300 -0.144 0.000 1.137 140 R CA 1.781 57.810 56.100 -0.119 0.000 0.943 140 R CB -0.086 30.195 30.300 -0.032 0.000 0.846 140 R HN 0.086 nan 8.270 nan 0.000 0.431 141 D N -0.137 120.163 120.400 -0.167 0.000 2.144 141 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 141 D C 1.988 178.142 176.300 -0.243 0.000 0.978 141 D CA 1.002 54.907 54.000 -0.158 0.000 0.833 141 D CB -0.066 40.680 40.800 -0.090 0.000 0.961 141 D HN 0.110 nan 8.370 nan 0.000 0.470 142 V N 0.617 120.297 119.914 -0.391 0.000 2.358 142 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 142 V C 2.617 178.536 176.094 -0.292 0.000 1.047 142 V CA 0.940 63.007 62.300 -0.388 0.000 1.035 142 V CB -0.386 31.131 31.823 -0.509 0.000 0.658 142 V HN 0.056 nan 8.190 nan 0.000 0.452 143 V N 0.275 120.012 119.914 -0.295 0.000 2.295 143 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 143 V C 2.563 178.532 176.094 -0.209 0.000 1.049 143 V CA 2.477 64.601 62.300 -0.292 0.000 1.024 143 V CB -0.786 30.870 31.823 -0.278 0.000 0.648 143 V HN 0.537 nan 8.190 nan 0.000 0.447 144 R N 0.073 120.472 120.500 -0.169 0.000 2.096 144 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 144 R C 2.479 178.700 176.300 -0.132 0.000 1.127 144 R CA 1.546 57.569 56.100 -0.129 0.000 0.968 144 R CB -0.284 29.958 30.300 -0.098 0.000 0.861 144 R HN 0.352 nan 8.270 nan 0.000 0.440 145 R N -0.393 120.016 120.500 -0.151 0.000 2.115 145 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 145 R C 1.211 177.419 176.300 -0.153 0.000 1.100 145 R CA 1.013 57.027 56.100 -0.144 0.000 0.980 145 R CB 0.250 30.453 30.300 -0.163 0.000 0.875 145 R HN 0.141 nan 8.270 nan 0.000 0.445 146 R N -0.159 120.233 120.500 -0.180 0.000 2.404 146 R HA 0.067 4.407 4.340 -0.000 0.000 0.237 146 R C 1.814 177.980 176.300 -0.223 0.000 0.907 146 R CA 0.130 56.105 56.100 -0.208 0.000 1.063 146 R CB 0.127 30.307 30.300 -0.200 0.000 1.134 146 R HN 0.328 nan 8.270 nan 0.000 0.529 147 R N 0.716 121.101 120.500 -0.191 0.000 2.120 147 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 147 R C 0.691 176.892 176.300 -0.164 0.000 1.123 147 R CA 1.470 57.466 56.100 -0.173 0.000 0.975 147 R CB -0.299 29.916 30.300 -0.143 0.000 0.866 147 R HN -0.039 nan 8.270 nan 0.000 0.446 148 D N 0.761 121.066 120.400 -0.158 0.000 2.117 148 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 148 D C 1.757 177.940 176.300 -0.195 0.000 0.987 148 D CA 1.838 55.751 54.000 -0.145 0.000 0.829 148 D CB -0.271 40.458 40.800 -0.118 0.000 0.961 148 D HN 0.257 nan 8.370 nan 0.000 0.460 149 T N 1.451 115.830 114.554 -0.292 0.000 2.708 149 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 149 T C 2.264 176.720 174.700 -0.406 0.000 1.037 149 T CA 0.610 62.419 62.100 -0.486 0.000 1.146 149 T CB -0.268 68.093 68.868 -0.845 0.000 0.865 149 T HN 0.108 nan 8.240 nan 0.000 0.435 150 L N 0.765 121.798 121.223 -0.317 0.000 2.046 150 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 150 L C 2.642 179.416 176.870 -0.161 0.000 1.077 150 L CA 1.468 56.173 54.840 -0.224 0.000 0.747 150 L CB -0.526 41.422 42.059 -0.186 0.000 0.896 150 L HN 0.240 nan 8.230 nan 0.000 0.432 151 K N 0.975 121.288 120.400 -0.144 0.000 2.032 151 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 151 K C 2.247 178.792 176.600 -0.091 0.000 1.048 151 K CA 1.734 57.959 56.287 -0.104 0.000 0.927 151 K CB -0.098 32.347 32.500 -0.090 0.000 0.712 151 K HN 0.060 nan 8.250 nan 0.000 0.441 152 K N 0.467 120.803 120.400 -0.107 0.000 2.211 152 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 152 K C 1.643 178.210 176.600 -0.054 0.000 1.047 152 K CA 1.219 57.461 56.287 -0.075 0.000 0.935 152 K CB 0.012 32.461 32.500 -0.085 0.000 0.728 152 K HN 0.251 nan 8.250 nan 0.000 0.452 153 L N -0.393 120.781 121.223 -0.082 0.000 2.591 153 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 153 L C 0.958 177.804 176.870 -0.040 0.000 1.133 153 L CA 0.396 55.210 54.840 -0.044 0.000 0.880 153 L CB 0.232 42.252 42.059 -0.065 0.000 1.033 153 L HN 0.491 nan 8.230 nan 0.000 0.450 154 G N 0.452 109.220 108.800 -0.053 0.000 2.147 154 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 154 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 154 G C 0.182 175.037 174.900 -0.074 0.000 1.005 154 G CA 0.061 45.129 45.100 -0.055 0.000 0.713 154 G HN 0.120 nan 8.290 nan 0.000 0.515 155 V N 0.753 120.617 119.914 -0.084 0.000 2.530 155 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 155 V C 1.067 177.100 176.094 -0.102 0.000 1.048 155 V CA -0.141 62.102 62.300 -0.095 0.000 0.997 155 V CB 1.420 33.189 31.823 -0.090 0.000 0.987 155 V HN 0.485 nan 8.190 nan 0.000 0.477 156 R N 5.213 125.637 120.500 -0.127 0.000 2.207 156 R HA 0.619 4.959 4.340 -0.000 0.000 0.334 156 R C -0.898 175.342 176.300 -0.099 0.000 1.013 156 R CA -0.385 55.644 56.100 -0.119 0.000 0.858 156 R CB 0.811 31.017 30.300 -0.156 0.000 1.094 156 R HN 0.796 nan 8.270 nan 0.000 0.457 157 I N 4.781 125.317 120.570 -0.057 0.000 2.603 157 I HA 0.569 4.739 4.170 -0.000 0.000 0.300 157 I C -1.032 175.105 176.117 0.035 0.000 1.017 157 I CA -0.901 60.391 61.300 -0.013 0.000 1.098 157 I CB 1.121 39.097 38.000 -0.041 0.000 1.279 157 I HN 0.787 nan 8.210 nan 0.000 0.437 158 R N 4.599 125.161 120.500 0.104 0.000 2.716 158 R HA 0.198 4.538 4.340 -0.000 0.000 0.271 158 R C -2.180 174.290 176.300 0.283 0.000 1.028 158 R CA -0.779 55.422 56.100 0.168 0.000 0.883 158 R CB 0.460 30.840 30.300 0.134 0.000 1.250 158 R HN 0.693 nan 8.270 nan 0.000 0.465 159 W N 2.300 123.678 121.300 0.131 0.000 2.272 159 W HA 0.500 5.160 4.660 -0.000 0.000 0.318 159 W C -1.144 175.477 176.519 0.170 0.000 1.255 159 W CA -0.294 57.156 57.345 0.174 0.000 1.200 159 W CB 0.838 30.387 29.460 0.148 0.000 1.170 159 W HN 0.306 nan 8.180 nan 0.000 0.549 160 V N 7.331 127.031 119.914 -0.357 0.000 2.483 160 V HA 0.945 5.065 4.120 -0.000 0.000 0.297 160 V C 0.348 176.102 176.094 -0.567 0.000 1.027 160 V CA -0.165 61.825 62.300 -0.516 0.000 0.855 160 V CB 0.618 32.368 31.823 -0.122 0.000 0.995 160 V HN 0.983 nan 8.190 nan 0.000 0.424 161 G N 2.449 110.759 108.800 -0.816 0.000 2.321 161 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 161 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 161 G C -1.270 173.576 174.900 -0.090 0.000 1.287 161 G CA -0.044 44.996 45.100 -0.099 0.000 0.846 161 G HN 0.743 nan 8.290 nan 0.000 0.508 162 S N -1.077 114.792 115.700 0.281 0.000 2.541 162 S HA 0.488 4.958 4.470 -0.000 0.000 0.283 162 S C 1.395 176.305 174.600 0.517 0.000 1.196 162 S CA -0.370 58.003 58.200 0.287 0.000 1.062 162 S CB 1.445 64.762 63.200 0.195 0.000 1.009 162 S HN 0.600 nan 8.310 nan 0.000 0.502 163 R N 2.120 122.880 120.500 0.432 0.000 2.057 163 R HA 0.077 4.417 4.340 -0.000 0.000 0.229 163 R C -1.526 174.909 176.300 0.225 0.000 1.136 163 R CA 0.527 56.855 56.100 0.381 0.000 0.952 163 R CB -1.478 29.001 30.300 0.298 0.000 0.848 163 R HN 0.497 nan 8.270 nan 0.000 0.430 164 P HA -0.073 nan 4.420 nan 0.000 0.260 164 P C -0.317 177.011 177.300 0.048 0.000 1.172 164 P CA 1.022 64.166 63.100 0.074 0.000 0.760 164 P CB 0.403 32.126 31.700 0.039 0.000 0.773 165 R N -1.332 119.161 120.500 -0.012 0.000 3.621 165 R HA -0.219 4.121 4.340 -0.000 0.000 0.410 165 R C 0.404 176.809 176.300 0.174 0.000 0.541 165 R CA 0.692 56.719 56.100 -0.122 0.000 1.518 165 R CB -1.917 28.023 30.300 -0.600 0.000 2.022 165 R HN 0.307 nan 8.270 nan 0.000 0.356 166 L N 2.195 123.596 121.223 0.296 0.000 2.410 166 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 166 L C 0.025 177.082 176.870 0.312 0.000 1.152 166 L CA -0.038 55.010 54.840 0.346 0.000 0.855 166 L CB 0.141 42.334 42.059 0.222 0.000 1.129 166 L HN 0.028 nan 8.230 nan 0.000 0.463 167 W N 5.634 126.958 121.300 0.040 0.000 2.343 167 W HA 0.065 4.725 4.660 -0.000 0.000 0.337 167 W C 1.526 177.990 176.519 -0.091 0.000 1.320 167 W CA -0.155 57.176 57.345 -0.023 0.000 1.290 167 W CB -0.265 29.168 29.460 -0.045 0.000 1.206 167 W HN 0.647 nan 8.180 nan 0.000 0.565 168 R N 1.446 122.010 120.500 0.107 0.000 2.148 168 R HA -0.147 4.193 4.340 -0.000 0.000 0.227 168 R C 2.336 178.628 176.300 -0.013 0.000 1.103 168 R CA 1.540 57.640 56.100 -0.000 0.000 0.983 168 R CB -0.270 30.018 30.300 -0.019 0.000 0.874 168 R HN 0.583 nan 8.270 nan 0.000 0.451 169 S N 0.072 115.798 115.700 0.043 0.000 2.399 169 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 169 S C 2.048 176.652 174.600 0.005 0.000 1.022 169 S CA 1.194 59.414 58.200 0.034 0.000 0.983 169 S CB -0.400 62.849 63.200 0.081 0.000 0.803 169 S HN 0.045 nan 8.310 nan 0.000 0.480 170 V N 2.050 121.969 119.914 0.009 0.000 2.323 170 V HA -0.059 4.061 4.120 -0.000 0.000 0.244 170 V C 2.458 178.418 176.094 -0.225 0.000 1.041 170 V CA 1.688 63.926 62.300 -0.103 0.000 1.025 170 V CB -0.739 30.994 31.823 -0.150 0.000 0.656 170 V HN 0.463 nan 8.190 nan 0.000 0.451 171 I N 0.696 121.065 120.570 -0.335 0.000 2.208 171 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 171 I C 2.342 178.315 176.117 -0.239 0.000 1.097 171 I CA 1.530 62.520 61.300 -0.517 0.000 1.363 171 I CB -0.505 37.155 38.000 -0.566 0.000 1.051 171 I HN 0.347 nan 8.210 nan 0.000 0.413 172 N N 0.512 119.127 118.700 -0.143 0.000 2.142 172 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 172 N C 1.778 177.250 175.510 -0.064 0.000 1.023 172 N CA 1.099 54.103 53.050 -0.077 0.000 0.852 172 N CB -0.260 38.195 38.487 -0.053 0.000 0.998 172 N HN 0.313 nan 8.380 nan 0.000 0.424 173 E N 0.638 120.793 120.200 -0.074 0.000 2.106 173 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 173 E C 2.151 178.707 176.600 -0.073 0.000 0.984 173 E CA 0.386 56.743 56.400 -0.072 0.000 0.806 173 E CB -0.275 29.376 29.700 -0.082 0.000 0.750 173 E HN 0.384 nan 8.360 nan 0.000 0.458 174 L N 0.537 121.718 121.223 -0.070 0.000 2.141 174 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 174 L C 2.473 179.360 176.870 0.028 0.000 1.094 174 L CA 0.941 55.772 54.840 -0.015 0.000 0.763 174 L CB -0.389 41.704 42.059 0.057 0.000 0.908 174 L HN 0.050 nan 8.230 nan 0.000 0.437 175 A N -0.472 122.357 122.820 0.014 0.000 1.898 175 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 175 A C 2.320 179.911 177.584 0.012 0.000 1.181 175 A CA 1.547 53.607 52.037 0.037 0.000 0.620 175 A CB -0.713 18.302 19.000 0.025 0.000 0.819 175 A HN 0.166 nan 8.150 nan 0.000 0.442 176 V N -0.063 119.843 119.914 -0.013 0.000 2.343 176 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 176 V C 3.055 179.131 176.094 -0.030 0.000 1.051 176 V CA 1.938 64.224 62.300 -0.023 0.000 1.036 176 V CB -1.214 30.588 31.823 -0.035 0.000 0.654 176 V HN 0.605 nan 8.190 nan 0.000 0.451 177 A N -0.493 122.302 122.820 -0.041 0.000 1.933 177 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 177 A C 2.284 179.849 177.584 -0.033 0.000 1.175 177 A CA 2.007 54.011 52.037 -0.056 0.000 0.628 177 A CB -0.493 18.455 19.000 -0.087 0.000 0.814 177 A HN 0.642 nan 8.150 nan 0.000 0.444 178 E N -0.454 119.746 120.200 -0.000 0.000 2.051 178 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 178 E C 2.001 178.603 176.600 0.004 0.000 0.991 178 E CA 1.535 57.945 56.400 0.018 0.000 0.799 178 E CB -0.132 29.605 29.700 0.062 0.000 0.748 178 E HN 0.587 nan 8.360 nan 0.000 0.449 179 E N 0.412 120.614 120.200 0.004 0.000 2.077 179 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 179 E C 2.035 178.626 176.600 -0.015 0.000 0.989 179 E CA 1.468 57.867 56.400 -0.002 0.000 0.800 179 E CB -0.172 29.528 29.700 0.000 0.000 0.746 179 E HN 0.316 nan 8.360 nan 0.000 0.452 180 M N -0.332 119.253 119.600 -0.024 0.000 2.202 180 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 180 M C 1.509 177.786 176.300 -0.039 0.000 1.063 180 M CA 1.986 57.266 55.300 -0.034 0.000 1.097 180 M CB -0.115 32.457 32.600 -0.047 0.000 1.382 180 M HN 0.250 nan 8.290 nan 0.000 0.413 181 T N -3.127 111.402 114.554 -0.041 0.000 3.132 181 T HA 0.169 4.519 4.350 -0.000 0.000 0.274 181 T C 1.179 175.852 174.700 -0.045 0.000 1.011 181 T CA -0.456 61.614 62.100 -0.050 0.000 0.899 181 T CB -0.150 68.680 68.868 -0.064 0.000 1.089 181 T HN 0.448 nan 8.240 nan 0.000 0.543 182 K N 1.323 121.704 120.400 -0.031 0.000 2.280 182 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 182 K C 1.623 178.203 176.600 -0.033 0.000 1.047 182 K CA 1.349 57.620 56.287 -0.026 0.000 0.942 182 K CB -0.249 32.244 32.500 -0.011 0.000 0.739 182 K HN 0.233 nan 8.250 nan 0.000 0.457 183 S N 0.495 116.175 115.700 -0.033 0.000 2.556 183 S HA 0.129 4.599 4.470 -0.000 0.000 0.216 183 S C -0.121 174.454 174.600 -0.043 0.000 0.970 183 S CA -0.568 57.613 58.200 -0.032 0.000 0.912 183 S CB -0.085 63.101 63.200 -0.023 0.000 0.790 183 S HN 0.298 nan 8.310 nan 0.000 0.504 184 N N 2.160 120.826 118.700 -0.056 0.000 2.467 184 N HA 0.232 4.972 4.740 -0.000 0.000 0.262 184 N C -0.012 175.445 175.510 -0.089 0.000 1.234 184 N CA 0.180 53.190 53.050 -0.067 0.000 0.952 184 N CB 0.854 39.296 38.487 -0.075 0.000 1.158 184 N HN 0.025 nan 8.380 nan 0.000 0.463 185 D N -0.395 119.951 120.400 -0.089 0.000 2.567 185 D HA 0.158 4.798 4.640 -0.000 0.000 0.268 185 D C 0.832 177.065 176.300 -0.111 0.000 1.448 185 D CA 0.008 53.942 54.000 -0.110 0.000 0.811 185 D CB 0.212 40.966 40.800 -0.077 0.000 1.192 185 D HN 0.169 nan 8.370 nan 0.000 0.488 186 V N 0.564 120.421 119.914 -0.096 0.000 2.379 186 V HA 0.171 4.291 4.120 -0.000 0.000 0.245 186 V C 1.184 177.213 176.094 -0.110 0.000 1.044 186 V CA 1.103 63.356 62.300 -0.079 0.000 1.036 186 V CB 0.055 31.847 31.823 -0.050 0.000 0.664 186 V HN 0.315 nan 8.190 nan 0.000 0.453 187 I N -1.516 118.963 120.570 -0.151 0.000 2.842 187 I HA 0.344 4.514 4.170 -0.000 0.000 0.297 187 I C -1.048 174.892 176.117 -0.294 0.000 1.380 187 I CA -0.209 60.970 61.300 -0.202 0.000 1.018 187 I CB 2.466 40.408 38.000 -0.096 0.000 1.311 187 I HN -0.053 nan 8.210 nan 0.000 0.439 188 T N 7.423 121.678 114.554 -0.498 0.000 2.771 188 T HA 0.574 4.924 4.350 -0.000 0.000 0.281 188 T C -0.304 174.241 174.700 -0.259 0.000 0.982 188 T CA -0.223 61.554 62.100 -0.539 0.000 0.978 188 T CB 0.822 68.978 68.868 -1.187 0.000 0.930 188 T HN 0.267 nan 8.240 nan 0.000 0.447 189 I N 3.887 124.400 120.570 -0.095 0.000 2.339 189 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 189 I C -0.025 176.164 176.117 0.120 0.000 0.994 189 I CA -0.915 60.417 61.300 0.052 0.000 1.191 189 I CB 1.114 39.162 38.000 0.081 0.000 1.343 189 I HN 0.456 nan 8.210 nan 0.000 0.458 190 N N 6.230 125.037 118.700 0.179 0.000 2.437 190 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 190 N C -0.926 174.720 175.510 0.227 0.000 1.041 190 N CA -0.228 52.934 53.050 0.187 0.000 0.940 190 N CB 0.787 39.361 38.487 0.145 0.000 1.133 190 N HN 0.439 nan 8.380 nan 0.000 0.506 191 Y N 2.422 122.799 120.300 0.128 0.000 2.595 191 Y HA 0.179 4.729 4.550 -0.000 0.000 0.347 191 Y C -0.114 175.921 175.900 0.224 0.000 1.025 191 Y CA -0.859 57.334 58.100 0.154 0.000 1.295 191 Y CB 0.286 38.830 38.460 0.140 0.000 1.147 191 Y HN 0.434 nan 8.280 nan 0.000 0.515 192 C N 6.229 125.533 119.300 0.007 0.000 2.256 192 C HA 0.561 5.021 4.460 -0.000 0.000 0.333 192 C C -0.211 174.921 174.990 0.236 0.000 1.183 192 C CA -1.074 58.035 59.018 0.152 0.000 1.692 192 C CB -1.347 26.479 27.740 0.143 0.000 2.274 192 C HN 0.542 nan 8.230 nan 0.000 0.509 193 V N 4.167 124.356 119.914 0.458 0.000 2.487 193 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 193 V C 0.249 176.732 176.094 0.648 0.000 1.028 193 V CA -0.414 62.171 62.300 0.475 0.000 0.860 193 V CB 1.494 33.545 31.823 0.380 0.000 0.991 193 V HN 0.891 nan 8.190 nan 0.000 0.427 194 N N 2.888 121.956 118.700 0.613 0.000 2.738 194 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 194 N C -0.927 174.915 175.510 0.553 0.000 1.047 194 N CA 0.761 54.202 53.050 0.652 0.000 0.707 194 N CB -1.137 37.747 38.487 0.662 0.000 0.937 194 N HN 0.844 nan 8.380 nan 0.000 0.545 195 Y N -0.273 120.284 120.300 0.428 0.000 2.361 195 Y HA 0.646 5.196 4.550 -0.000 0.000 0.332 195 Y C 0.683 176.825 175.900 0.403 0.000 1.101 195 Y CA 0.104 58.424 58.100 0.367 0.000 1.137 195 Y CB 1.482 40.162 38.460 0.367 0.000 1.207 195 Y HN 0.196 nan 8.280 nan 0.000 0.463 196 G N 2.554 111.059 108.800 -0.492 0.000 2.719 196 G HA2 0.413 4.373 3.960 -0.000 0.000 0.298 196 G HA3 0.413 4.373 3.960 -0.000 0.000 0.298 196 G C 0.298 174.835 174.900 -0.605 0.000 1.433 196 G CA -0.312 44.633 45.100 -0.259 0.000 1.034 196 G HN 1.024 nan 8.290 nan 0.000 0.517 197 G N 1.145 109.827 108.800 -0.196 0.000 2.433 197 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 197 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 197 G C 1.662 176.542 174.900 -0.033 0.000 1.186 197 G CA 0.691 45.769 45.100 -0.038 0.000 0.779 197 G HN 0.610 nan 8.290 nan 0.000 0.543 198 R N -0.236 120.269 120.500 0.009 0.000 2.091 198 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 198 R C 2.866 179.150 176.300 -0.026 0.000 1.136 198 R CA 1.674 57.784 56.100 0.017 0.000 0.959 198 R CB -0.715 29.605 30.300 0.035 0.000 0.856 198 R HN 0.306 nan 8.270 nan 0.000 0.437 199 T N 1.315 115.831 114.554 -0.063 0.000 2.684 199 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 199 T C 1.724 176.366 174.700 -0.097 0.000 1.036 199 T CA 1.941 63.999 62.100 -0.069 0.000 1.148 199 T CB -0.214 68.615 68.868 -0.065 0.000 0.863 199 T HN 0.580 nan 8.240 nan 0.000 0.436 200 E N 0.948 121.044 120.200 -0.172 0.000 2.106 200 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 200 E C 2.122 178.660 176.600 -0.102 0.000 0.984 200 E CA 0.941 57.256 56.400 -0.142 0.000 0.806 200 E CB -0.593 29.007 29.700 -0.168 0.000 0.750 200 E HN 0.459 nan 8.360 nan 0.000 0.458 201 I N 1.601 122.122 120.570 -0.081 0.000 2.226 201 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 201 I C 2.276 178.354 176.117 -0.066 0.000 1.100 201 I CA 1.588 62.841 61.300 -0.078 0.000 1.374 201 I CB -0.379 37.624 38.000 0.005 0.000 1.057 201 I HN 0.189 nan 8.210 nan 0.000 0.413 202 T N 0.082 114.611 114.554 -0.042 0.000 2.746 202 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 202 T C 1.741 176.418 174.700 -0.038 0.000 1.039 202 T CA 1.355 63.436 62.100 -0.032 0.000 1.142 202 T CB -0.237 68.620 68.868 -0.017 0.000 0.866 202 T HN 0.415 nan 8.240 nan 0.000 0.444 203 E N 0.971 121.148 120.200 -0.039 0.000 2.072 203 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 203 E C 2.604 179.185 176.600 -0.032 0.000 0.985 203 E CA 0.890 57.273 56.400 -0.027 0.000 0.801 203 E CB -0.220 29.467 29.700 -0.022 0.000 0.750 203 E HN 0.473 nan 8.360 nan 0.000 0.452 204 A N 1.037 123.824 122.820 -0.055 0.000 1.865 204 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 204 A C 2.414 179.922 177.584 -0.126 0.000 1.191 204 A CA 2.104 54.102 52.037 -0.064 0.000 0.623 204 A CB -1.046 17.879 19.000 -0.125 0.000 0.826 204 A HN 0.190 nan 8.150 nan 0.000 0.444 205 T N -0.878 113.606 114.554 -0.116 0.000 2.759 205 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 205 T C 2.057 176.700 174.700 -0.095 0.000 1.042 205 T CA 1.506 63.538 62.100 -0.113 0.000 1.140 205 T CB -0.236 68.590 68.868 -0.071 0.000 0.864 205 T HN 0.520 nan 8.240 nan 0.000 0.455 206 R N 0.612 121.075 120.500 -0.062 0.000 2.081 206 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 206 R C 2.496 178.771 176.300 -0.042 0.000 1.131 206 R CA 1.588 57.663 56.100 -0.041 0.000 0.960 206 R CB -0.132 30.155 30.300 -0.020 0.000 0.856 206 R HN 0.238 nan 8.270 nan 0.000 0.436 207 E N 0.776 120.955 120.200 -0.037 0.000 2.072 207 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 207 E C 1.833 178.382 176.600 -0.085 0.000 0.985 207 E CA 1.336 57.735 56.400 -0.001 0.000 0.801 207 E CB -0.237 29.537 29.700 0.124 0.000 0.750 207 E HN 0.385 nan 8.360 nan 0.000 0.452 208 I N 0.462 120.869 120.570 -0.272 0.000 2.194 208 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 208 I C 2.334 178.359 176.117 -0.153 0.000 1.093 208 I CA 1.287 62.379 61.300 -0.347 0.000 1.355 208 I CB -0.403 37.352 38.000 -0.409 0.000 1.046 208 I HN 0.198 nan 8.210 nan 0.000 0.413 209 A N 0.606 123.362 122.820 -0.108 0.000 1.933 209 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 209 A C 2.387 179.947 177.584 -0.039 0.000 1.175 209 A CA 1.458 53.458 52.037 -0.061 0.000 0.628 209 A CB -0.551 18.420 19.000 -0.047 0.000 0.814 209 A HN 0.327 nan 8.150 nan 0.000 0.444 210 R N -0.352 120.129 120.500 -0.031 0.000 2.081 210 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 210 R C 2.107 178.404 176.300 -0.006 0.000 1.131 210 R CA 1.632 57.726 56.100 -0.011 0.000 0.960 210 R CB -0.380 29.922 30.300 0.002 0.000 0.856 210 R HN 0.692 nan 8.270 nan 0.000 0.436 211 E N 0.182 120.378 120.200 -0.008 0.000 2.077 211 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 211 E C 2.066 178.662 176.600 -0.006 0.000 0.989 211 E CA 1.366 57.769 56.400 0.004 0.000 0.800 211 E CB -0.026 29.684 29.700 0.016 0.000 0.746 211 E HN 0.105 nan 8.360 nan 0.000 0.452 212 V N 1.361 121.262 119.914 -0.021 0.000 2.343 212 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 212 V C 2.306 178.393 176.094 -0.011 0.000 1.051 212 V CA 1.848 64.137 62.300 -0.019 0.000 1.036 212 V CB -0.642 31.165 31.823 -0.028 0.000 0.654 212 V HN 0.317 nan 8.190 nan 0.000 0.451 213 A N -0.323 122.491 122.820 -0.011 0.000 2.067 213 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 213 A C 2.193 179.776 177.584 -0.002 0.000 1.158 213 A CA 1.578 53.611 52.037 -0.006 0.000 0.661 213 A CB -0.432 18.565 19.000 -0.006 0.000 0.801 213 A HN 0.572 nan 8.150 nan 0.000 0.452 214 A N -1.873 120.947 122.820 -0.000 0.000 2.218 214 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 214 A C 1.762 179.348 177.584 0.003 0.000 1.168 214 A CA 1.114 53.153 52.037 0.003 0.000 0.804 214 A CB -0.751 18.253 19.000 0.007 0.000 0.834 214 A HN 1.782 nan 8.150 nan 0.000 0.482 215 G N -0.403 108.398 108.800 0.001 0.000 2.148 215 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 215 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 215 G C 0.749 175.652 174.900 0.004 0.000 0.981 215 G CA 0.509 45.610 45.100 0.002 0.000 0.670 215 G HN 0.549 nan 8.290 nan 0.000 0.528 216 R N -1.118 119.386 120.500 0.007 0.000 2.388 216 R HA 0.473 4.813 4.340 -0.000 0.000 0.247 216 R C -0.045 176.263 176.300 0.013 0.000 0.931 216 R CA 0.093 56.200 56.100 0.011 0.000 1.082 216 R CB 0.462 30.773 30.300 0.017 0.000 1.135 216 R HN 0.403 nan 8.270 nan 0.000 0.525 217 L N 0.371 121.597 121.223 0.005 0.000 2.588 217 L HA 0.312 4.652 4.340 -0.000 0.000 0.263 217 L C -1.714 175.153 176.870 -0.004 0.000 0.935 217 L CA -0.787 54.054 54.840 0.002 0.000 0.891 217 L CB 1.838 43.894 42.059 -0.006 0.000 1.318 217 L HN -0.155 nan 8.230 nan 0.000 0.409 218 N N 5.995 124.694 118.700 -0.002 0.000 2.411 218 N HA 0.381 5.121 4.740 -0.000 0.000 0.259 218 N C -1.986 173.520 175.510 -0.007 0.000 1.103 218 N CA -1.866 51.182 53.050 -0.003 0.000 0.954 218 N CB 1.798 40.286 38.487 0.001 0.000 1.085 218 N HN 0.419 nan 8.380 nan 0.000 0.485 219 P HA -0.122 nan 4.420 nan 0.000 0.218 219 P C 0.459 177.755 177.300 -0.006 0.000 1.146 219 P CA 1.179 64.271 63.100 -0.013 0.000 0.813 219 P CB 0.415 32.108 31.700 -0.012 0.000 0.778 220 E N -0.987 119.212 120.200 -0.002 0.000 2.427 220 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 220 E C 1.681 178.284 176.600 0.005 0.000 1.028 220 E CA 0.532 56.934 56.400 0.002 0.000 0.864 220 E CB -0.319 29.383 29.700 0.003 0.000 0.813 220 E HN 0.380 nan 8.360 nan 0.000 0.514 221 R N 0.235 120.737 120.500 0.004 0.000 2.317 221 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 221 R C 0.548 176.854 176.300 0.010 0.000 0.914 221 R CA -0.156 55.949 56.100 0.008 0.000 1.060 221 R CB 0.243 30.548 30.300 0.008 0.000 1.015 221 R HN 0.090 nan 8.270 nan 0.000 0.498 222 I N 2.188 122.760 120.570 0.003 0.000 2.598 222 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 222 I C 0.940 177.070 176.117 0.020 0.000 1.140 222 I CA 0.537 61.837 61.300 0.001 0.000 1.420 222 I CB 0.853 38.842 38.000 -0.019 0.000 1.387 222 I HN 0.107 nan 8.210 nan 0.000 0.553 223 T N 0.672 115.246 114.554 0.034 0.000 2.858 223 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 223 T C 0.779 175.537 174.700 0.096 0.000 1.052 223 T CA -0.817 61.319 62.100 0.059 0.000 1.009 223 T CB 1.424 70.325 68.868 0.055 0.000 1.241 223 T HN 0.561 nan 8.240 nan 0.000 0.542 224 E N 0.342 120.632 120.200 0.151 0.000 2.110 224 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 224 E C 2.195 178.940 176.600 0.242 0.000 0.988 224 E CA 1.184 57.759 56.400 0.292 0.000 0.804 224 E CB -0.234 29.651 29.700 0.310 0.000 0.745 224 E HN 0.536 nan 8.360 nan 0.000 0.458 225 S N 0.094 115.883 115.700 0.148 0.000 2.370 225 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 225 S C 2.067 176.701 174.600 0.056 0.000 1.033 225 S CA 1.560 59.818 58.200 0.096 0.000 1.011 225 S CB -0.275 62.964 63.200 0.065 0.000 0.852 225 S HN 0.317 nan 8.310 nan 0.000 0.457 226 T N 2.683 117.270 114.554 0.055 0.000 2.684 226 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 226 T C 1.726 176.459 174.700 0.055 0.000 1.036 226 T CA 1.220 63.363 62.100 0.071 0.000 1.148 226 T CB -0.291 68.591 68.868 0.024 0.000 0.863 226 T HN 0.268 nan 8.240 nan 0.000 0.436 227 I N 1.797 122.312 120.570 -0.092 0.000 2.142 227 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 227 I C 3.018 178.895 176.117 -0.399 0.000 1.078 227 I CA 1.333 62.447 61.300 -0.310 0.000 1.343 227 I CB -1.713 35.926 38.000 -0.602 0.000 1.046 227 I HN 0.201 nan 8.210 nan 0.000 0.405 228 A N 0.859 123.457 122.820 -0.371 0.000 1.917 228 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 228 A C 2.432 179.922 177.584 -0.157 0.000 1.182 228 A CA 1.607 53.475 52.037 -0.281 0.000 0.633 228 A CB -0.707 18.299 19.000 0.009 0.000 0.819 228 A HN 0.358 nan 8.150 nan 0.000 0.448 229 R N -1.721 118.731 120.500 -0.080 0.000 2.237 229 R HA -0.092 4.248 4.340 -0.000 0.000 0.219 229 R C 0.874 177.031 176.300 -0.238 0.000 1.080 229 R CA 1.302 57.330 56.100 -0.120 0.000 0.995 229 R CB -0.227 30.014 30.300 -0.098 0.000 0.875 229 R HN 0.735 nan 8.270 nan 0.000 0.462 230 H N -0.901 118.079 119.070 -0.150 0.000 2.594 230 H HA 0.211 4.767 4.556 -0.000 0.000 0.279 230 H C 0.188 175.420 175.328 -0.159 0.000 1.042 230 H CA -0.247 55.720 56.048 -0.135 0.000 1.177 230 H CB 0.324 30.009 29.762 -0.128 0.000 1.524 230 H HN -0.058 nan 8.280 nan 0.000 0.537 231 L N 0.508 121.658 121.223 -0.121 0.000 2.474 231 L HA -0.002 4.338 4.340 -0.000 0.000 0.259 231 L C 1.581 178.398 176.870 -0.089 0.000 1.232 231 L CA 0.229 54.988 54.840 -0.134 0.000 0.821 231 L CB 0.658 42.608 42.059 -0.181 0.000 1.108 231 L HN 0.281 nan 8.230 nan 0.000 0.495 232 Q N 0.160 119.916 119.800 -0.072 0.000 2.167 232 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 232 Q C -0.119 175.828 176.000 -0.089 0.000 0.970 232 Q CA 1.148 56.898 55.803 -0.088 0.000 0.855 232 Q CB 0.203 28.874 28.738 -0.111 0.000 0.911 232 Q HN 0.308 nan 8.270 nan 0.000 0.438 233 R N -0.284 120.176 120.500 -0.066 0.000 2.721 233 R HA 0.195 4.535 4.340 -0.000 0.000 0.272 233 R C -2.399 173.868 176.300 -0.055 0.000 1.721 233 R CA -1.541 54.531 56.100 -0.047 0.000 1.325 233 R CB 0.971 31.258 30.300 -0.023 0.000 1.271 233 R HN 0.010 nan 8.270 nan 0.000 0.556 234 P HA -0.146 nan 4.420 nan 0.000 0.223 234 P C 0.704 177.960 177.300 -0.073 0.000 1.144 234 P CA 1.099 64.153 63.100 -0.078 0.000 0.783 234 P CB 0.292 31.939 31.700 -0.089 0.000 0.771 235 D N -0.940 119.428 120.400 -0.052 0.000 2.363 235 D HA -0.068 4.572 4.640 -0.000 0.000 0.220 235 D C 0.626 176.772 176.300 -0.258 0.000 0.994 235 D CA 0.071 54.035 54.000 -0.059 0.000 0.890 235 D CB -0.874 39.969 40.800 0.071 0.000 0.906 235 D HN 0.188 nan 8.370 nan 0.000 0.530 236 I N 2.932 123.313 120.570 -0.315 0.000 2.505 236 I HA 0.095 4.264 4.170 -0.000 0.000 0.287 236 I C -1.694 174.107 176.117 -0.526 0.000 1.104 236 I CA -1.432 59.491 61.300 -0.628 0.000 1.387 236 I CB 0.493 38.303 38.000 -0.317 0.000 1.404 236 I HN -0.088 nan 8.210 nan 0.000 0.528 237 P HA 0.177 nan 4.420 nan 0.000 0.279 237 P C -0.866 176.364 177.300 -0.116 0.000 1.276 237 P CA -0.587 62.272 63.100 -0.402 0.000 0.801 237 P CB 0.625 32.013 31.700 -0.520 0.000 1.127 238 D N -0.549 119.825 120.400 -0.043 0.000 2.478 238 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 238 D C 0.018 176.327 176.300 0.016 0.000 1.154 238 D CA 0.252 54.257 54.000 0.008 0.000 0.874 238 D CB 0.142 40.945 40.800 0.004 0.000 1.198 238 D HN -0.019 nan 8.370 nan 0.000 0.455 239 V N 3.025 122.852 119.914 -0.145 0.000 2.488 239 V HA 0.004 4.124 4.120 -0.000 0.000 0.277 239 V C 1.156 177.163 176.094 -0.145 0.000 1.046 239 V CA 0.013 62.075 62.300 -0.397 0.000 0.986 239 V CB 1.252 32.809 31.823 -0.442 0.000 0.989 239 V HN 0.455 nan 8.190 nan 0.000 0.475 240 D N 3.026 123.358 120.400 -0.113 0.000 2.259 240 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 240 D C 0.245 176.523 176.300 -0.038 0.000 0.961 240 D CA 0.712 54.715 54.000 0.004 0.000 0.878 240 D CB 0.606 41.402 40.800 -0.007 0.000 1.009 240 D HN 0.314 nan 8.370 nan 0.000 0.490 241 L N 0.563 121.675 121.223 -0.185 0.000 2.376 241 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 241 L C -1.585 175.237 176.870 -0.080 0.000 0.987 241 L CA -0.804 53.953 54.840 -0.139 0.000 0.828 241 L CB 1.619 43.511 42.059 -0.278 0.000 1.249 241 L HN -0.220 nan 8.230 nan 0.000 0.409 242 F N 5.938 125.771 119.950 -0.195 0.000 2.388 242 F HA 0.626 5.153 4.527 -0.000 0.000 0.358 242 F C -1.153 174.619 175.800 -0.046 0.000 1.122 242 F CA -0.597 57.333 58.000 -0.117 0.000 1.056 242 F CB 0.908 39.807 39.000 -0.167 0.000 1.155 242 F HN 0.328 nan 8.300 nan 0.000 0.461 243 L N 6.692 127.899 121.223 -0.027 0.000 2.329 243 L HA 0.620 4.960 4.340 -0.000 0.000 0.279 243 L C -0.597 176.327 176.870 0.091 0.000 1.014 243 L CA -0.959 53.912 54.840 0.051 0.000 0.814 243 L CB 2.161 44.237 42.059 0.029 0.000 1.257 243 L HN 0.611 nan 8.230 nan 0.000 0.424 244 R N 0.998 121.660 120.500 0.271 0.000 2.574 244 R HA 0.495 4.835 4.340 -0.000 0.000 0.288 244 R C -0.538 175.926 176.300 0.274 0.000 1.004 244 R CA -0.392 55.887 56.100 0.297 0.000 0.895 244 R CB 2.142 32.769 30.300 0.545 0.000 1.191 244 R HN 0.789 nan 8.270 nan 0.000 0.444 245 T N 0.132 114.768 114.554 0.136 0.000 2.849 245 T HA 0.259 4.609 4.350 -0.000 0.000 0.276 245 T C 0.644 175.442 174.700 0.164 0.000 0.971 245 T CA 0.265 62.463 62.100 0.164 0.000 0.949 245 T CB 1.297 70.246 68.868 0.135 0.000 1.093 245 T HN 1.174 nan 8.240 nan 0.000 0.545 246 S N -1.560 114.246 115.700 0.176 0.000 3.084 246 S HA -0.133 4.337 4.470 -0.000 0.000 0.277 246 S C 1.682 176.345 174.600 0.104 0.000 1.295 246 S CA 1.285 59.567 58.200 0.138 0.000 1.170 246 S CB -2.453 60.814 63.200 0.111 0.000 1.412 246 S HN 2.904 nan 8.310 nan 0.000 0.669 247 G N -0.109 108.767 108.800 0.127 0.000 2.155 247 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 247 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 247 G C -0.298 174.588 174.900 -0.025 0.000 0.983 247 G CA 0.913 46.063 45.100 0.083 0.000 0.676 247 G HN 1.433 nan 8.290 nan 0.000 0.528 248 E N 0.969 121.150 120.200 -0.032 0.000 2.129 248 E HA 0.442 4.792 4.350 -0.000 0.000 0.283 248 E C 0.836 177.204 176.600 -0.386 0.000 1.080 248 E CA -0.155 56.166 56.400 -0.133 0.000 0.867 248 E CB 0.145 29.816 29.700 -0.049 0.000 1.056 248 E HN 0.468 nan 8.360 nan 0.000 0.404 249 Q N 5.391 124.802 119.800 -0.649 0.000 3.150 249 Q HA 0.273 4.613 4.340 -0.000 0.000 0.297 249 Q C -0.489 175.034 176.000 -0.795 0.000 1.382 249 Q CA 0.013 54.956 55.803 -1.434 0.000 1.059 249 Q CB 0.309 28.388 28.738 -1.099 0.000 1.559 249 Q HN 0.282 nan 8.270 nan 0.000 0.548 250 R N -0.401 119.831 120.500 -0.447 0.000 2.725 250 R HA 0.231 4.571 4.340 -0.000 0.000 0.277 250 R C 0.613 176.957 176.300 0.075 0.000 0.987 250 R CA -0.354 55.649 56.100 -0.162 0.000 0.901 250 R CB 1.278 31.529 30.300 -0.082 0.000 1.207 250 R HN 0.293 nan 8.270 nan 0.000 0.463 251 S N -0.223 115.479 115.700 0.002 0.000 2.478 251 S HA -0.037 4.433 4.470 -0.000 0.000 0.222 251 S C 0.479 175.311 174.600 0.387 0.000 1.008 251 S CA 0.241 58.510 58.200 0.116 0.000 0.928 251 S CB 0.052 63.090 63.200 -0.270 0.000 0.781 251 S HN 0.582 nan 8.310 nan 0.000 0.518 252 S N 2.172 118.011 115.700 0.232 0.000 3.559 252 S HA -0.214 4.256 4.470 -0.000 0.000 0.369 252 S C 0.496 175.323 174.600 0.378 0.000 0.987 252 S CA 0.836 59.194 58.200 0.263 0.000 1.187 252 S CB -2.249 61.104 63.200 0.256 0.000 0.914 252 S HN 0.900 nan 8.310 nan 0.000 0.480 253 N N -1.488 117.390 118.700 0.297 0.000 2.850 253 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 253 N C -0.567 175.185 175.510 0.404 0.000 1.060 253 N CA 1.205 54.432 53.050 0.295 0.000 0.825 253 N CB -1.515 37.130 38.487 0.263 0.000 1.132 253 N HN 0.570 nan 8.380 nan 0.000 0.564 254 F N 1.946 122.015 119.950 0.199 0.000 2.420 254 F HA 0.429 4.956 4.527 -0.000 0.000 0.352 254 F C 1.002 176.896 175.800 0.156 0.000 1.108 254 F CA -0.441 57.514 58.000 -0.074 0.000 1.162 254 F CB 0.302 39.101 39.000 -0.334 0.000 1.118 254 F HN 0.143 nan 8.300 nan 0.000 0.510 255 M N 6.715 126.108 119.600 -0.344 0.000 2.206 255 M HA -0.277 4.203 4.480 -0.000 0.000 0.197 255 M C 0.747 177.074 176.300 0.045 0.000 0.375 255 M CA 0.314 55.444 55.300 -0.284 0.000 0.410 255 M CB -1.985 30.217 32.600 -0.663 0.000 1.204 255 M HN 0.780 nan 8.290 nan 0.000 0.932 256 L N 0.501 121.833 121.223 0.181 0.000 1.994 256 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 256 L C 1.977 178.937 176.870 0.150 0.000 1.071 256 L CA 2.524 57.458 54.840 0.157 0.000 0.745 256 L CB -0.578 41.583 42.059 0.170 0.000 0.892 256 L HN 0.755 nan 8.230 nan 0.000 0.431 257 W N 0.197 121.511 121.300 0.023 0.000 2.358 257 W HA -0.234 4.426 4.660 -0.000 0.000 0.303 257 W C 2.111 178.629 176.519 -0.001 0.000 1.208 257 W CA 1.733 59.085 57.345 0.011 0.000 1.274 257 W CB -0.123 29.346 29.460 0.014 0.000 1.138 257 W HN 0.327 nan 8.180 nan 0.000 0.515 258 Q N 0.355 120.268 119.800 0.188 0.000 2.245 258 Q HA 0.029 4.369 4.340 -0.000 0.000 0.201 258 Q C 2.036 178.014 176.000 -0.037 0.000 0.955 258 Q CA 1.741 57.589 55.803 0.075 0.000 0.870 258 Q CB -0.693 28.072 28.738 0.046 0.000 0.945 258 Q HN 0.206 nan 8.270 nan 0.000 0.461 259 A N 0.001 122.792 122.820 -0.048 0.000 2.379 259 A HA 0.484 4.804 4.320 -0.000 0.000 0.236 259 A C 1.858 179.366 177.584 -0.126 0.000 1.272 259 A CA 0.532 52.523 52.037 -0.077 0.000 0.886 259 A CB -0.371 18.630 19.000 0.003 0.000 0.962 259 A HN 0.279 nan 8.150 nan 0.000 0.504 260 A N -0.770 121.972 122.820 -0.131 0.000 1.948 260 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 260 A C 1.478 178.878 177.584 -0.307 0.000 1.177 260 A CA 1.638 53.549 52.037 -0.210 0.000 0.636 260 A CB -0.544 18.310 19.000 -0.243 0.000 0.815 260 A HN 0.591 nan 8.150 nan 0.000 0.449 261 Y N -0.969 119.280 120.300 -0.085 0.000 2.636 261 Y HA 0.546 5.096 4.550 -0.000 0.000 0.260 261 Y C 1.136 176.971 175.900 -0.108 0.000 1.177 261 Y CA -0.452 57.617 58.100 -0.052 0.000 1.209 261 Y CB -0.098 38.440 38.460 0.130 0.000 1.166 261 Y HN 0.358 nan 8.280 nan 0.000 0.531 262 A N 0.320 123.067 122.820 -0.122 0.000 2.445 262 A HA 0.209 4.529 4.320 -0.000 0.000 0.242 262 A C 0.240 177.605 177.584 -0.365 0.000 1.075 262 A CA -0.369 51.538 52.037 -0.217 0.000 0.777 262 A CB 0.258 19.077 19.000 -0.302 0.000 1.013 262 A HN 0.169 nan 8.150 nan 0.000 0.493 263 E N 0.968 121.063 120.200 -0.174 0.000 2.259 263 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 263 E C -1.323 175.140 176.600 -0.229 0.000 1.037 263 E CA 0.372 56.693 56.400 -0.132 0.000 0.854 263 E CB 0.534 30.302 29.700 0.112 0.000 1.051 263 E HN 0.476 nan 8.360 nan 0.000 0.409 264 Y N 2.196 122.445 120.300 -0.086 0.000 2.313 264 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 264 Y C 0.572 176.271 175.900 -0.335 0.000 1.071 264 Y CA -0.335 57.592 58.100 -0.287 0.000 1.169 264 Y CB 0.865 39.056 38.460 -0.448 0.000 1.192 264 Y HN 0.301 nan 8.280 nan 0.000 0.487 265 I N 4.562 124.997 120.570 -0.223 0.000 2.447 265 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 265 I C -1.400 174.574 176.117 -0.239 0.000 1.023 265 I CA -0.678 60.536 61.300 -0.144 0.000 1.083 265 I CB 1.255 39.281 38.000 0.044 0.000 1.245 265 I HN 0.358 nan 8.210 nan 0.000 0.434 266 F N 4.720 124.788 119.950 0.197 0.000 2.375 266 F HA 0.454 4.981 4.527 -0.000 0.000 0.361 266 F C 0.270 176.162 175.800 0.154 0.000 1.117 266 F CA -0.594 57.507 58.000 0.168 0.000 1.037 266 F CB 1.254 40.327 39.000 0.121 0.000 1.192 266 F HN 0.348 nan 8.300 nan 0.000 0.452 267 Q N 1.987 121.990 119.800 0.339 0.000 2.245 267 Q HA 0.218 4.558 4.340 -0.000 0.000 0.256 267 Q C 0.063 176.214 176.000 0.252 0.000 0.942 267 Q CA -0.681 55.290 55.803 0.281 0.000 0.896 267 Q CB 1.877 30.812 28.738 0.327 0.000 1.272 267 Q HN 0.490 nan 8.270 nan 0.000 0.442 268 D N 1.191 121.712 120.400 0.202 0.000 2.183 268 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 268 D C -0.232 176.173 176.300 0.176 0.000 0.969 268 D CA 0.955 55.053 54.000 0.163 0.000 0.842 268 D CB 0.297 41.171 40.800 0.124 0.000 0.957 268 D HN 0.259 nan 8.370 nan 0.000 0.484 269 K N 0.723 121.249 120.400 0.210 0.000 2.524 269 K HA 0.015 4.335 4.320 -0.000 0.000 0.279 269 K C 0.136 176.888 176.600 0.254 0.000 0.993 269 K CA 0.015 56.440 56.287 0.229 0.000 1.030 269 K CB 0.494 33.158 32.500 0.273 0.000 0.891 269 K HN 0.082 nan 8.250 nan 0.000 0.488 270 L N 3.634 125.000 121.223 0.238 0.000 2.426 270 L HA -0.023 4.317 4.340 -0.000 0.000 0.271 270 L C 1.788 178.805 176.870 0.246 0.000 1.169 270 L CA -0.213 54.781 54.840 0.256 0.000 0.836 270 L CB 0.410 42.656 42.059 0.313 0.000 1.112 270 L HN 0.830 nan 8.230 nan 0.000 0.465 271 W N 4.233 125.547 121.300 0.024 0.000 2.321 271 W HA -0.120 4.540 4.660 -0.000 0.000 0.306 271 W C -0.892 175.583 176.519 -0.073 0.000 1.217 271 W CA 1.379 58.703 57.345 -0.034 0.000 1.257 271 W CB -0.876 28.538 29.460 -0.076 0.000 1.145 271 W HN 0.491 nan 8.180 nan 0.000 0.509 272 P HA -0.123 nan 4.420 nan 0.000 0.222 272 P C 0.763 177.780 177.300 -0.470 0.000 1.147 272 P CA 1.804 64.484 63.100 -0.700 0.000 0.790 272 P CB -0.287 30.431 31.700 -1.636 0.000 0.780 273 D N -2.950 117.348 120.400 -0.171 0.000 2.349 273 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 273 D C 0.448 176.721 176.300 -0.045 0.000 1.016 273 D CA 0.175 54.181 54.000 0.010 0.000 0.870 273 D CB -0.325 40.577 40.800 0.170 0.000 0.917 273 D HN 0.207 nan 8.370 nan 0.000 0.524 274 Y N 1.985 122.111 120.300 -0.290 0.000 2.326 274 Y HA 0.229 4.779 4.550 -0.000 0.000 0.333 274 Y C 0.271 175.945 175.900 -0.376 0.000 1.240 274 Y CA -0.131 57.774 58.100 -0.326 0.000 1.365 274 Y CB 0.625 38.799 38.460 -0.477 0.000 1.289 274 Y HN -0.070 nan 8.280 nan 0.000 0.548 275 D N 0.900 120.928 120.400 -0.621 0.000 2.643 275 D HA 0.219 4.859 4.640 -0.000 0.000 0.283 275 D C 0.091 175.960 176.300 -0.719 0.000 1.242 275 D CA -0.896 52.782 54.000 -0.536 0.000 0.863 275 D CB 0.656 41.171 40.800 -0.475 0.000 1.382 275 D HN 0.470 nan 8.370 nan 0.000 0.444 276 R N 0.123 120.184 120.500 -0.731 0.000 2.193 276 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 276 R C 1.306 176.801 176.300 -1.343 0.000 1.110 276 R CA 0.852 56.420 56.100 -0.887 0.000 0.988 276 R CB -0.355 29.445 30.300 -0.833 0.000 0.871 276 R HN 0.337 nan 8.270 nan 0.000 0.458 277 R N 0.806 120.636 120.500 -1.118 0.000 2.115 277 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 277 R C 1.418 177.480 176.300 -0.397 0.000 1.111 277 R CA 1.466 57.142 56.100 -0.705 0.000 0.976 277 R CB -0.143 29.919 30.300 -0.397 0.000 0.870 277 R HN 0.372 nan 8.270 nan 0.000 0.445 278 D N 0.988 121.053 120.400 -0.559 0.000 2.123 278 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 278 D C 1.919 178.082 176.300 -0.228 0.000 0.976 278 D CA 0.780 54.483 54.000 -0.494 0.000 0.831 278 D CB -0.192 39.943 40.800 -1.109 0.000 0.974 278 D HN 0.068 nan 8.370 nan 0.000 0.469 279 L N 0.711 121.794 121.223 -0.234 0.000 2.012 279 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 279 L C 2.080 179.056 176.870 0.178 0.000 1.073 279 L CA 1.619 56.515 54.840 0.093 0.000 0.748 279 L CB -0.732 41.381 42.059 0.089 0.000 0.891 279 L HN 0.045 nan 8.230 nan 0.000 0.431 280 W N 0.068 121.376 121.300 0.013 0.000 2.335 280 W HA -0.138 4.522 4.660 -0.000 0.000 0.311 280 W C 2.744 179.282 176.519 0.032 0.000 1.213 280 W CA 1.454 58.810 57.345 0.019 0.000 1.274 280 W CB -1.740 27.718 29.460 -0.004 0.000 1.148 280 W HN 0.400 nan 8.180 nan 0.000 0.498 281 A N 0.776 123.735 122.820 0.231 0.000 1.892 281 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 281 A C 2.289 179.967 177.584 0.156 0.000 1.188 281 A CA 3.174 55.303 52.037 0.154 0.000 0.631 281 A CB -1.248 17.804 19.000 0.087 0.000 0.822 281 A HN 0.171 nan 8.150 nan 0.000 0.447 282 A N -1.112 121.809 122.820 0.167 0.000 1.908 282 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 282 A C 2.316 180.011 177.584 0.186 0.000 1.181 282 A CA 1.827 53.970 52.037 0.177 0.000 0.627 282 A CB -1.298 17.820 19.000 0.198 0.000 0.818 282 A HN 0.637 nan 8.150 nan 0.000 0.445 283 C N -0.740 118.676 119.300 0.194 0.000 2.440 283 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 283 C C 2.602 177.720 174.990 0.214 0.000 1.295 283 C CA 0.931 60.064 59.018 0.191 0.000 1.738 283 C CB -1.246 26.599 27.740 0.174 0.000 1.987 283 C HN 0.667 nan 8.230 nan 0.000 0.492 284 E N 0.745 121.049 120.200 0.174 0.000 2.077 284 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 284 E C 2.102 178.778 176.600 0.128 0.000 0.989 284 E CA 1.194 57.675 56.400 0.134 0.000 0.800 284 E CB -0.270 29.495 29.700 0.109 0.000 0.746 284 E HN 0.695 nan 8.360 nan 0.000 0.452 285 E N 0.372 120.654 120.200 0.137 0.000 2.058 285 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 285 E C 2.008 178.681 176.600 0.122 0.000 0.997 285 E CA 1.134 57.602 56.400 0.115 0.000 0.801 285 E CB -0.214 29.557 29.700 0.119 0.000 0.746 285 E HN 0.298 nan 8.360 nan 0.000 0.450 286 Y N 0.678 121.005 120.300 0.046 0.000 2.114 286 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 286 Y C 2.030 177.947 175.900 0.028 0.000 1.165 286 Y CA 1.967 60.087 58.100 0.033 0.000 1.148 286 Y CB -0.537 37.949 38.460 0.043 0.000 0.972 286 Y HN 0.134 nan 8.280 nan 0.000 0.504 287 A N -1.110 121.784 122.820 0.124 0.000 2.125 287 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 287 A C 2.215 179.762 177.584 -0.062 0.000 1.156 287 A CA 1.677 53.730 52.037 0.026 0.000 0.671 287 A CB -0.801 18.267 19.000 0.114 0.000 0.794 287 A HN 0.481 nan 8.150 nan 0.000 0.459 288 S N -0.295 115.374 115.700 -0.052 0.000 2.528 288 S HA 0.095 4.565 4.470 -0.000 0.000 0.219 288 S C 0.798 175.341 174.600 -0.095 0.000 0.985 288 S CA -0.185 57.984 58.200 -0.051 0.000 0.914 288 S CB 0.042 63.236 63.200 -0.011 0.000 0.776 288 S HN 0.473 nan 8.310 nan 0.000 0.526 289 R N 2.362 122.757 120.500 -0.176 0.000 2.441 289 R HA 0.304 4.644 4.340 -0.000 0.000 0.284 289 R C -0.375 175.799 176.300 -0.210 0.000 1.070 289 R CA 0.198 56.180 56.100 -0.197 0.000 1.047 289 R CB 0.150 30.286 30.300 -0.274 0.000 1.016 289 R HN 0.035 nan 8.270 nan 0.000 0.477 290 T N 4.269 118.732 114.554 -0.152 0.000 2.767 290 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 290 T C 0.331 174.924 174.700 -0.178 0.000 0.973 290 T CA -0.633 61.384 62.100 -0.139 0.000 0.996 290 T CB 1.014 69.829 68.868 -0.089 0.000 0.927 290 T HN 0.230 nan 8.240 nan 0.000 0.456 291 R N 2.070 122.441 120.500 -0.215 0.000 2.460 291 R HA 0.540 4.880 4.340 -0.000 0.000 0.303 291 R C 0.835 176.931 176.300 -0.340 0.000 0.968 291 R CA -0.782 55.090 56.100 -0.381 0.000 0.889 291 R CB 1.753 31.736 30.300 -0.527 0.000 1.123 291 R HN 0.552 nan 8.270 nan 0.000 0.455 292 R N 1.224 121.477 120.500 -0.411 0.000 2.369 292 R HA 0.182 4.522 4.340 -0.000 0.000 0.210 292 R C -0.363 175.896 176.300 -0.069 0.000 0.881 292 R CA -0.093 55.912 56.100 -0.158 0.000 1.031 292 R CB 0.390 30.638 30.300 -0.085 0.000 1.184 292 R HN 0.589 nan 8.270 nan 0.000 0.581 293 F N 0.801 120.668 119.950 -0.139 0.000 3.079 293 F HA -0.293 4.234 4.527 -0.000 0.000 0.274 293 F C 1.223 176.845 175.800 -0.295 0.000 0.940 293 F CA 0.846 58.582 58.000 -0.440 0.000 0.932 293 F CB -1.860 36.855 39.000 -0.474 0.000 0.891 293 F HN 0.429 nan 8.300 nan 0.000 0.722 294 G N -1.251 107.564 108.800 0.024 0.000 2.258 294 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.233 294 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.233 294 G C 0.523 175.441 174.900 0.030 0.000 1.006 294 G CA 0.344 45.478 45.100 0.057 0.000 0.620 294 G HN 1.357 nan 8.290 nan 0.000 0.511 295 S N 0.838 116.553 115.700 0.025 0.000 2.596 295 S HA 0.742 5.212 4.470 -0.000 0.000 0.260 295 S C 0.989 175.595 174.600 0.010 0.000 1.336 295 S CA 0.732 58.943 58.200 0.018 0.000 0.993 295 S CB 1.470 64.685 63.200 0.025 0.000 0.923 295 S HN 1.963 nan 8.310 nan 0.000 0.567 296 A N 0.000 122.824 122.820 0.006 0.000 2.254 296 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 296 A CA 0.000 52.038 52.037 0.002 0.000 0.836 296 A CB 0.000 19.001 19.000 0.002 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486