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 2w9x_1_B DATA FIRST_RESID 26 DATA SEQUENCE KPLPLHIGGR VLVESPANQP VSYTYSWPAV YFETAFKGQS LTLKFDDDQN DATA SEQUENCE IFRLIVDDKA PVVINKPGKV DYPVXXXXXX XHRVRLEKLT ETQSTSGRFL DATA SEQUENCE GFYTDPSAKP LALPKRKRQI EFIGDSFTVG YGNTSPSREc TDEELFKTTN DATA SEQUENCE SQMAFGPLTA KAFDADYQIN ASSGFGIVRN YNGTSPDKSL LSLYPYTLNN DATA SEQUENCE PDQLYHNKHW KPQVIVIGLG TNDFSTALND NERWKTREAL HADYVANYVK DATA SEQUENCE FVKQLHSNNA RAQFILMNSD QSNGEIAEQV GKVVAQLKGG GLHQVEQIVF DATA SEQUENCE KGLDYSGcHW HPSANDDQLL ANLLITHLQQ KKGIWL 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.330 176.600 -0.450 0.000 0.988 26 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 26 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 27 P HA 0.319 nan 4.420 nan 0.000 0.284 27 P C -0.144 176.945 177.300 -0.352 0.000 1.253 27 P CA -0.582 61.989 63.100 -0.882 0.000 0.800 27 P CB 1.161 32.370 31.700 -0.819 0.000 0.961 28 L N 4.506 125.594 121.223 -0.225 0.000 2.399 28 L HA 0.380 4.717 4.340 -0.003 0.000 0.266 28 L C -1.621 175.251 176.870 0.005 0.000 1.114 28 L CA -2.111 52.678 54.840 -0.086 0.000 0.804 28 L CB 0.385 42.398 42.059 -0.077 0.000 1.146 28 L HN 0.282 nan 8.230 nan 0.000 0.451 29 P HA 0.093 nan 4.420 nan 0.000 0.265 29 P C -1.109 176.257 177.300 0.110 0.000 1.193 29 P CA 0.094 63.236 63.100 0.069 0.000 0.765 29 P CB 0.571 32.303 31.700 0.053 0.000 0.823 30 L N 1.409 122.728 121.223 0.160 0.000 2.327 30 L HA 0.724 5.062 4.340 -0.003 0.000 0.258 30 L C -1.238 175.758 176.870 0.211 0.000 1.024 30 L CA -1.131 53.840 54.840 0.218 0.000 0.825 30 L CB 2.550 44.824 42.059 0.359 0.000 1.386 30 L HN 0.331 nan 8.230 nan 0.000 0.417 31 H N 0.878 120.016 119.070 0.113 0.000 2.538 31 H HA 0.712 5.267 4.556 -0.001 0.000 0.353 31 H C -1.547 173.777 175.328 -0.008 0.000 1.109 31 H CA -0.417 55.663 56.048 0.052 0.000 1.192 31 H CB 1.748 31.539 29.762 0.050 0.000 1.555 31 H HN 0.657 nan 8.280 nan 0.000 0.518 32 I N 4.095 124.230 120.570 -0.725 0.000 2.378 32 I HA 0.432 4.600 4.170 -0.003 0.000 0.291 32 I C 0.539 175.973 176.117 -1.138 0.000 0.992 32 I CA -0.571 60.249 61.300 -0.799 0.000 1.154 32 I CB 2.127 39.842 38.000 -0.476 0.000 1.315 32 I HN 0.770 nan 8.210 nan 0.000 0.448 33 G N 3.519 111.388 108.800 -1.553 0.000 2.379 33 G HA2 0.661 4.619 3.960 -0.003 0.000 0.327 33 G HA3 0.661 4.619 3.960 -0.003 0.000 0.327 33 G C -0.110 174.019 174.900 -1.285 0.000 1.145 33 G CA -0.234 43.750 45.100 -1.860 0.000 0.905 33 G HN 1.058 nan 8.290 nan 0.000 0.466 34 G N 0.919 109.182 108.800 -0.896 0.000 2.707 34 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.686 34 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.686 34 G C -0.194 174.392 174.900 -0.523 0.000 1.315 34 G CA -0.946 43.766 45.100 -0.647 0.000 0.832 34 G HN 0.839 nan 8.290 nan 0.000 0.573 35 R N -0.695 119.520 120.500 -0.474 0.000 2.370 35 R HA 0.463 4.801 4.340 -0.003 0.000 0.309 35 R C -0.150 176.135 176.300 -0.025 0.000 1.059 35 R CA -0.166 55.674 56.100 -0.432 0.000 0.981 35 R CB 0.947 30.832 30.300 -0.690 0.000 0.972 35 R HN 0.457 nan 8.270 nan 0.000 0.437 36 V N 4.965 124.963 119.914 0.141 0.000 2.733 36 V HA 0.186 4.304 4.120 -0.003 0.000 0.306 36 V C -0.348 175.932 176.094 0.312 0.000 1.084 36 V CA -0.811 61.656 62.300 0.279 0.000 0.905 36 V CB 2.308 34.305 31.823 0.291 0.000 1.010 36 V HN 0.643 nan 8.190 nan 0.000 0.424 37 L N 6.236 127.629 121.223 0.283 0.000 2.342 37 L HA 0.449 4.787 4.340 -0.003 0.000 0.285 37 L C -0.140 176.844 176.870 0.191 0.000 1.095 37 L CA -0.298 54.668 54.840 0.210 0.000 0.843 37 L CB 1.301 43.450 42.059 0.150 0.000 1.201 37 L HN 0.682 nan 8.230 nan 0.000 0.445 38 V N 2.431 122.445 119.914 0.165 0.000 2.406 38 V HA 0.499 4.617 4.120 -0.003 0.000 0.272 38 V C -0.157 175.935 176.094 -0.003 0.000 1.043 38 V CA -0.577 61.772 62.300 0.081 0.000 0.915 38 V CB 1.264 33.177 31.823 0.150 0.000 0.988 38 V HN 0.764 nan 8.190 nan 0.000 0.466 39 E N 3.514 123.662 120.200 -0.086 0.000 2.256 39 E HA 0.626 4.974 4.350 -0.003 0.000 0.267 39 E C -0.474 176.060 176.600 -0.111 0.000 0.892 39 E CA -0.519 55.839 56.400 -0.070 0.000 0.775 39 E CB 2.226 31.896 29.700 -0.051 0.000 1.207 39 E HN 0.921 nan 8.360 nan 0.000 0.420 40 S N 1.386 117.044 115.700 -0.070 0.000 2.139 40 S HA 0.323 4.791 4.470 -0.003 0.000 0.183 40 S C -2.144 172.426 174.600 -0.051 0.000 1.473 40 S CA -1.237 56.921 58.200 -0.070 0.000 1.263 40 S CB -0.220 62.952 63.200 -0.047 0.000 1.170 40 S HN 0.290 nan 8.310 nan 0.000 0.430 41 P HA 0.377 nan 4.420 nan 0.000 0.271 41 P C 0.092 177.371 177.300 -0.036 0.000 1.216 41 P CA -0.164 62.912 63.100 -0.041 0.000 0.776 41 P CB 0.654 32.327 31.700 -0.045 0.000 0.881 42 A N 2.934 125.738 122.820 -0.026 0.000 2.540 42 A HA 0.036 4.354 4.320 -0.003 0.000 0.239 42 A C 0.772 178.341 177.584 -0.023 0.000 1.061 42 A CA 0.334 52.358 52.037 -0.022 0.000 0.758 42 A CB -1.254 17.736 19.000 -0.016 0.000 0.991 42 A HN 0.760 nan 8.150 nan 0.000 0.502 43 N N -0.101 118.587 118.700 -0.021 0.000 2.747 43 N HA -0.185 4.552 4.740 -0.003 0.000 0.249 43 N C -0.496 174.999 175.510 -0.025 0.000 1.107 43 N CA 1.311 54.349 53.050 -0.019 0.000 0.707 43 N CB -1.126 37.350 38.487 -0.018 0.000 1.054 43 N HN 0.867 nan 8.380 nan 0.000 0.555 44 Q N -0.643 119.138 119.800 -0.031 0.000 2.456 44 Q HA 0.477 4.815 4.340 -0.003 0.000 0.284 44 Q C -2.557 173.419 176.000 -0.040 0.000 1.061 44 Q CA -1.718 54.060 55.803 -0.042 0.000 0.799 44 Q CB 2.031 30.737 28.738 -0.054 0.000 1.445 44 Q HN -0.038 nan 8.270 nan 0.000 0.411 45 P HA -0.009 nan 4.420 nan 0.000 0.268 45 P C -0.405 176.833 177.300 -0.102 0.000 1.208 45 P CA -0.105 62.982 63.100 -0.021 0.000 0.777 45 P CB 0.400 32.081 31.700 -0.032 0.000 0.875 46 V N 2.115 121.948 119.914 -0.134 0.000 2.694 46 V HA 0.054 4.172 4.120 -0.003 0.000 0.306 46 V C 1.098 176.910 176.094 -0.470 0.000 1.054 46 V CA 0.628 62.753 62.300 -0.290 0.000 1.161 46 V CB 0.094 31.732 31.823 -0.307 0.000 0.916 46 V HN 0.820 nan 8.190 nan 0.000 0.490 47 S N 5.002 120.410 115.700 -0.487 0.000 2.473 47 S HA 0.691 5.159 4.470 -0.003 0.000 0.307 47 S C -1.215 173.120 174.600 -0.442 0.000 1.094 47 S CA -0.764 57.197 58.200 -0.400 0.000 1.070 47 S CB 1.030 64.121 63.200 -0.181 0.000 1.019 47 S HN 0.435 nan 8.310 nan 0.000 0.480 48 Y N 1.454 121.805 120.300 0.085 0.000 2.356 48 Y HA 0.451 4.999 4.550 -0.004 0.000 0.334 48 Y C 0.565 176.652 175.900 0.313 0.000 0.958 48 Y CA -0.745 57.520 58.100 0.274 0.000 1.196 48 Y CB 1.409 40.137 38.460 0.446 0.000 1.137 48 Y HN 0.616 nan 8.280 nan 0.000 0.485 49 T N 4.566 119.299 114.554 0.298 0.000 2.795 49 T HA 0.557 4.905 4.350 -0.003 0.000 0.282 49 T C -0.991 173.810 174.700 0.169 0.000 0.980 49 T CA -0.643 61.492 62.100 0.057 0.000 1.012 49 T CB 0.282 69.149 68.868 -0.001 0.000 0.936 49 T HN 0.505 nan 8.240 nan 0.000 0.457 50 Y N -0.607 119.823 120.300 0.216 0.000 2.588 50 Y HA 0.722 5.270 4.550 -0.003 0.000 0.343 50 Y C 0.557 176.520 175.900 0.106 0.000 1.065 50 Y CA -1.251 56.956 58.100 0.178 0.000 1.038 50 Y CB 1.289 39.880 38.460 0.219 0.000 1.297 50 Y HN 0.552 nan 8.280 nan 0.000 0.467 51 S N -2.269 113.559 115.700 0.214 0.000 2.590 51 S HA 0.175 4.643 4.470 -0.003 0.000 0.281 51 S C -0.501 174.102 174.600 0.007 0.000 1.068 51 S CA -0.533 57.693 58.200 0.043 0.000 1.193 51 S CB -0.284 62.831 63.200 -0.141 0.000 1.040 51 S HN 0.654 nan 8.310 nan 0.000 0.544 52 W N 4.075 125.407 121.300 0.054 0.000 2.148 52 W HA 0.424 5.082 4.660 -0.003 0.000 0.347 52 W C -2.475 174.059 176.519 0.025 0.000 1.288 52 W CA -1.234 56.118 57.345 0.011 0.000 1.252 52 W CB -0.044 29.378 29.460 -0.064 0.000 1.156 52 W HN 0.088 nan 8.180 nan 0.000 0.580 53 P HA 0.131 nan 4.420 nan 0.000 0.272 53 P C 0.004 177.379 177.300 0.126 0.000 1.240 53 P CA 0.729 63.927 63.100 0.163 0.000 0.791 53 P CB 0.785 32.574 31.700 0.147 0.000 0.978 54 A N -0.787 122.079 122.820 0.076 0.000 2.899 54 A HA -0.158 4.160 4.320 -0.003 0.000 0.257 54 A C 0.484 178.137 177.584 0.115 0.000 1.335 54 A CA 0.708 52.819 52.037 0.125 0.000 0.924 54 A CB -2.569 16.555 19.000 0.206 0.000 1.105 54 A HN 0.338 nan 8.150 nan 0.000 0.765 55 V N -0.031 119.852 119.914 -0.052 0.000 2.901 55 V HA 0.381 4.499 4.120 -0.003 0.000 0.307 55 V C 0.299 176.222 176.094 -0.285 0.000 1.084 55 V CA 1.369 63.486 62.300 -0.304 0.000 1.184 55 V CB 0.300 31.884 31.823 -0.398 0.000 0.941 55 V HN 1.165 nan 8.190 nan 0.000 0.493 56 Y N 2.227 122.149 120.300 -0.630 0.000 2.597 56 Y HA 0.813 5.360 4.550 -0.005 0.000 0.340 56 Y C -1.454 173.951 175.900 -0.826 0.000 1.097 56 Y CA -2.089 55.695 58.100 -0.526 0.000 1.037 56 Y CB 1.428 39.724 38.460 -0.273 0.000 1.305 56 Y HN 0.336 nan 8.280 nan 0.000 0.463 57 F N 0.765 120.721 119.950 0.009 0.000 2.547 57 F HA 0.595 5.119 4.527 -0.005 0.000 0.316 57 F C -0.463 175.503 175.800 0.277 0.000 1.121 57 F CA -0.773 57.257 58.000 0.049 0.000 0.911 57 F CB 2.406 41.340 39.000 -0.110 0.000 1.179 57 F HN 0.518 nan 8.300 nan 0.000 0.443 58 E N 0.844 121.286 120.200 0.403 0.000 2.256 58 E HA 0.680 5.028 4.350 -0.003 0.000 0.267 58 E C -0.967 175.635 176.600 0.002 0.000 0.892 58 E CA -0.882 55.632 56.400 0.191 0.000 0.775 58 E CB 2.854 32.688 29.700 0.223 0.000 1.207 58 E HN 0.563 nan 8.360 nan 0.000 0.420 59 T N 0.134 114.527 114.554 -0.267 0.000 2.816 59 T HA 0.777 5.125 4.350 -0.003 0.000 0.299 59 T C -1.966 172.691 174.700 -0.073 0.000 1.230 59 T CA -0.429 61.524 62.100 -0.244 0.000 1.007 59 T CB 1.559 70.092 68.868 -0.558 0.000 1.289 59 T HN 0.513 nan 8.240 nan 0.000 0.508 60 A N 2.179 125.034 122.820 0.059 0.000 2.517 60 A HA 0.856 5.174 4.320 -0.003 0.000 0.297 60 A C -1.604 176.132 177.584 0.252 0.000 1.050 60 A CA -0.696 51.405 52.037 0.108 0.000 0.694 60 A CB 0.857 19.867 19.000 0.017 0.000 1.277 60 A HN 1.292 nan 8.150 nan 0.000 0.400 61 F N -0.423 119.531 119.950 0.007 0.000 2.703 61 F HA 0.705 5.230 4.527 -0.005 0.000 0.308 61 F C -1.011 174.837 175.800 0.079 0.000 1.126 61 F CA -0.988 57.029 58.000 0.028 0.000 0.959 61 F CB 1.404 40.415 39.000 0.017 0.000 1.297 61 F HN 0.522 nan 8.300 nan 0.000 0.441 62 K N 1.807 122.271 120.400 0.105 0.000 2.248 62 K HA 0.739 5.057 4.320 -0.003 0.000 0.281 62 K C -0.148 176.594 176.600 0.235 0.000 1.054 62 K CA 0.094 56.412 56.287 0.052 0.000 0.903 62 K CB 0.893 33.414 32.500 0.036 0.000 1.077 62 K HN 1.286 nan 8.250 nan 0.000 0.474 63 G N 1.727 110.666 108.800 0.232 0.000 2.341 63 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.293 63 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.293 63 G C -1.119 173.957 174.900 0.294 0.000 1.298 63 G CA -0.544 44.750 45.100 0.323 0.000 0.868 63 G HN 0.530 nan 8.290 nan 0.000 0.540 64 Q N -0.783 119.158 119.800 0.234 0.000 2.127 64 Q HA 0.500 4.838 4.340 -0.003 0.000 0.222 64 Q C -0.179 175.883 176.000 0.102 0.000 0.794 64 Q CA 0.211 56.089 55.803 0.125 0.000 1.010 64 Q CB 0.539 29.339 28.738 0.103 0.000 1.170 64 Q HN 0.447 nan 8.270 nan 0.000 0.479 65 S N 0.435 116.227 115.700 0.154 0.000 2.548 65 S HA 0.739 5.207 4.470 -0.003 0.000 0.286 65 S C -1.707 172.902 174.600 0.016 0.000 1.098 65 S CA -0.607 57.636 58.200 0.073 0.000 0.930 65 S CB 2.041 65.263 63.200 0.037 0.000 1.070 65 S HN 0.307 nan 8.310 nan 0.000 0.480 66 L N 1.833 123.068 121.223 0.021 0.000 2.549 66 L HA 0.652 4.990 4.340 -0.003 0.000 0.259 66 L C -1.242 175.676 176.870 0.079 0.000 0.934 66 L CA 0.218 55.056 54.840 -0.004 0.000 0.865 66 L CB 2.258 44.354 42.059 0.062 0.000 1.352 66 L HN 0.701 nan 8.230 nan 0.000 0.410 67 T N 4.720 119.334 114.554 0.100 0.000 2.861 67 T HA 0.687 5.035 4.350 -0.003 0.000 0.287 67 T C -1.111 173.673 174.700 0.140 0.000 1.003 67 T CA -0.358 61.812 62.100 0.116 0.000 0.977 67 T CB 1.428 70.325 68.868 0.050 0.000 0.996 67 T HN 0.311 nan 8.240 nan 0.000 0.448 68 L N 3.380 124.682 121.223 0.132 0.000 2.272 68 L HA 0.446 4.784 4.340 -0.003 0.000 0.289 68 L C 0.316 177.050 176.870 -0.226 0.000 1.032 68 L CA -0.212 54.578 54.840 -0.082 0.000 0.810 68 L CB 0.985 42.959 42.059 -0.142 0.000 1.205 68 L HN 0.405 nan 8.230 nan 0.000 0.422 69 K N 3.883 124.022 120.400 -0.436 0.000 2.248 69 K HA 0.468 4.786 4.320 -0.003 0.000 0.281 69 K C -1.091 175.236 176.600 -0.455 0.000 1.054 69 K CA -0.280 55.768 56.287 -0.398 0.000 0.903 69 K CB 0.841 33.044 32.500 -0.494 0.000 1.077 69 K HN 0.205 nan 8.250 nan 0.000 0.474 70 F N 0.958 120.864 119.950 -0.074 0.000 2.492 70 F HA 0.193 4.718 4.527 -0.002 0.000 0.327 70 F C 0.362 176.154 175.800 -0.013 0.000 1.079 70 F CA -0.710 57.287 58.000 -0.005 0.000 0.967 70 F CB 1.524 40.528 39.000 0.006 0.000 1.169 70 F HN 0.406 nan 8.300 nan 0.000 0.472 71 D N 1.766 122.320 120.400 0.256 0.000 2.552 71 D HA 0.159 4.797 4.640 -0.003 0.000 0.285 71 D C -1.758 174.649 176.300 0.178 0.000 1.206 71 D CA -0.065 54.026 54.000 0.151 0.000 0.826 71 D CB 0.119 40.952 40.800 0.054 0.000 1.179 71 D HN 0.389 nan 8.370 nan 0.000 0.508 72 D N 1.850 122.380 120.400 0.217 0.000 2.365 72 D HA 0.090 4.728 4.640 -0.003 0.000 0.235 72 D C -0.575 175.816 176.300 0.152 0.000 1.368 72 D CA -0.350 53.791 54.000 0.236 0.000 1.001 72 D CB 1.052 42.156 40.800 0.506 0.000 1.364 72 D HN 0.227 nan 8.370 nan 0.000 0.577 73 D N 1.900 122.352 120.400 0.087 0.000 2.427 73 D HA 0.023 4.661 4.640 -0.003 0.000 0.224 73 D C 0.645 176.963 176.300 0.031 0.000 1.157 73 D CA 0.035 54.062 54.000 0.046 0.000 0.828 73 D CB 0.654 41.461 40.800 0.013 0.000 0.974 73 D HN 0.196 nan 8.370 nan 0.000 0.498 74 Q N -0.037 119.805 119.800 0.070 0.000 2.402 74 Q HA 0.217 4.555 4.340 -0.003 0.000 0.231 74 Q C -0.106 175.988 176.000 0.156 0.000 0.888 74 Q CA 0.386 56.217 55.803 0.046 0.000 0.938 74 Q CB 0.488 29.250 28.738 0.040 0.000 1.086 74 Q HN 0.326 nan 8.270 nan 0.000 0.543 75 N N 0.042 118.817 118.700 0.126 0.000 2.384 75 N HA 0.471 5.209 4.740 -0.003 0.000 0.301 75 N C -0.761 174.672 175.510 -0.130 0.000 1.133 75 N CA -0.445 52.574 53.050 -0.051 0.000 0.853 75 N CB 2.033 40.241 38.487 -0.465 0.000 1.241 75 N HN -0.083 nan 8.380 nan 0.000 0.502 76 I N 1.408 121.829 120.570 -0.249 0.000 2.428 76 I HA 0.389 4.557 4.170 -0.003 0.000 0.296 76 I C -0.785 175.085 176.117 -0.412 0.000 0.985 76 I CA -0.368 60.800 61.300 -0.220 0.000 1.260 76 I CB 0.571 38.447 38.000 -0.206 0.000 1.389 76 I HN 0.284 nan 8.210 nan 0.000 0.484 77 F N 3.678 123.585 119.950 -0.071 0.000 2.593 77 F HA 0.611 5.136 4.527 -0.003 0.000 0.320 77 F C 0.088 175.859 175.800 -0.048 0.000 1.060 77 F CA -0.862 57.111 58.000 -0.045 0.000 0.940 77 F CB 1.646 40.630 39.000 -0.027 0.000 1.268 77 F HN 0.383 nan 8.300 nan 0.000 0.475 78 R N 1.373 121.982 120.500 0.183 0.000 2.711 78 R HA 0.830 5.168 4.340 -0.003 0.000 0.284 78 R C -2.088 174.289 176.300 0.127 0.000 0.968 78 R CA -0.934 55.235 56.100 0.115 0.000 0.924 78 R CB 2.016 32.351 30.300 0.057 0.000 1.162 78 R HN 0.628 nan 8.270 nan 0.000 0.465 79 L N 3.484 124.766 121.223 0.099 0.000 2.305 79 L HA 0.507 4.845 4.340 -0.003 0.000 0.284 79 L C -1.237 175.693 176.870 0.101 0.000 1.013 79 L CA -0.703 54.202 54.840 0.109 0.000 0.819 79 L CB 1.511 43.636 42.059 0.110 0.000 1.227 79 L HN 0.714 nan 8.230 nan 0.000 0.417 80 I N 6.203 126.830 120.570 0.096 0.000 2.359 80 I HA 0.344 4.512 4.170 -0.003 0.000 0.284 80 I C -0.765 175.397 176.117 0.075 0.000 1.018 80 I CA -0.739 60.603 61.300 0.071 0.000 1.173 80 I CB 1.594 39.620 38.000 0.044 0.000 1.326 80 I HN 0.226 nan 8.210 nan 0.000 0.462 81 V N 6.576 126.538 119.914 0.081 0.000 2.350 81 V HA 0.253 4.371 4.120 -0.003 0.000 0.276 81 V C 0.384 176.516 176.094 0.063 0.000 1.028 81 V CA -0.211 62.141 62.300 0.085 0.000 0.860 81 V CB 0.690 32.576 31.823 0.105 0.000 0.990 81 V HN 0.834 nan 8.190 nan 0.000 0.453 82 D N 4.530 124.957 120.400 0.046 0.000 3.927 82 D HA -0.285 4.353 4.640 -0.003 0.000 0.142 82 D C 0.737 177.039 176.300 0.004 0.000 0.830 82 D CA 2.295 56.304 54.000 0.015 0.000 1.091 82 D CB -0.380 40.431 40.800 0.018 0.000 0.495 82 D HN 0.956 nan 8.370 nan 0.000 0.489 83 D N 0.921 121.322 120.400 0.002 0.000 2.402 83 D HA 0.238 4.876 4.640 -0.003 0.000 0.216 83 D C 0.200 176.503 176.300 0.006 0.000 1.128 83 D CA -0.086 53.912 54.000 -0.004 0.000 0.833 83 D CB 0.221 41.012 40.800 -0.014 0.000 0.971 83 D HN 0.129 nan 8.370 nan 0.000 0.503 84 K N 0.762 121.174 120.400 0.020 0.000 2.090 84 K HA 0.598 4.916 4.320 -0.003 0.000 0.250 84 K C 0.228 176.842 176.600 0.025 0.000 1.004 84 K CA -0.907 55.395 56.287 0.026 0.000 0.919 84 K CB 1.094 33.619 32.500 0.042 0.000 1.045 84 K HN 0.110 nan 8.250 nan 0.000 0.471 85 A N 2.505 125.339 122.820 0.024 0.000 2.466 85 A HA 0.217 4.535 4.320 -0.003 0.000 0.238 85 A C -2.159 175.445 177.584 0.033 0.000 1.074 85 A CA -0.941 51.109 52.037 0.021 0.000 0.774 85 A CB -0.592 18.418 19.000 0.018 0.000 1.015 85 A HN 0.399 nan 8.150 nan 0.000 0.498 86 P HA 0.282 nan 4.420 nan 0.000 0.271 86 P C -0.674 176.656 177.300 0.050 0.000 1.216 86 P CA -0.151 62.974 63.100 0.041 0.000 0.776 86 P CB 0.899 32.615 31.700 0.027 0.000 0.881 87 V N 4.794 124.751 119.914 0.072 0.000 2.435 87 V HA 0.241 4.359 4.120 -0.003 0.000 0.290 87 V C -0.347 175.792 176.094 0.076 0.000 1.030 87 V CA -0.837 61.514 62.300 0.084 0.000 0.881 87 V CB 1.630 33.528 31.823 0.125 0.000 0.983 87 V HN 0.196 nan 8.190 nan 0.000 0.445 88 V N 8.443 128.395 119.914 0.062 0.000 2.508 88 V HA 0.315 4.433 4.120 -0.003 0.000 0.281 88 V C 0.202 176.324 176.094 0.047 0.000 1.041 88 V CA 0.189 62.517 62.300 0.047 0.000 1.016 88 V CB 0.981 32.820 31.823 0.027 0.000 0.984 88 V HN 0.700 nan 8.190 nan 0.000 0.478 89 I N 5.097 125.683 120.570 0.026 0.000 2.420 89 I HA 0.351 4.519 4.170 -0.003 0.000 0.282 89 I C -0.033 176.094 176.117 0.016 0.000 1.019 89 I CA -0.237 61.036 61.300 -0.045 0.000 1.130 89 I CB 1.257 39.088 38.000 -0.281 0.000 1.262 89 I HN 0.494 nan 8.210 nan 0.000 0.454 90 N N 7.396 126.101 118.700 0.009 0.000 2.485 90 N HA 0.184 4.922 4.740 -0.003 0.000 0.243 90 N C -0.477 175.051 175.510 0.030 0.000 0.987 90 N CA -0.339 52.730 53.050 0.032 0.000 0.940 90 N CB 0.748 39.257 38.487 0.038 0.000 1.122 90 N HN 0.458 nan 8.380 nan 0.000 0.509 91 K N 2.531 122.966 120.400 0.058 0.000 3.730 91 K HA -0.132 4.186 4.320 -0.003 0.000 0.276 91 K C -1.558 175.028 176.600 -0.023 0.000 0.904 91 K CA 0.188 56.503 56.287 0.048 0.000 0.741 91 K CB -0.399 32.133 32.500 0.053 0.000 1.542 91 K HN 0.578 nan 8.250 nan 0.000 0.446 92 P HA -0.208 nan 4.420 nan 0.000 0.219 92 P C 1.121 178.387 177.300 -0.057 0.000 1.146 92 P CA 1.848 64.828 63.100 -0.202 0.000 0.808 92 P CB 0.188 31.458 31.700 -0.717 0.000 0.779 93 G N 0.589 109.378 108.800 -0.018 0.000 2.525 93 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.248 93 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.248 93 G C -0.540 174.410 174.900 0.084 0.000 1.238 93 G CA -0.048 45.075 45.100 0.038 0.000 0.926 93 G HN 0.452 nan 8.290 nan 0.000 0.574 94 K N 0.708 121.147 120.400 0.064 0.000 2.184 94 K HA 0.537 4.855 4.320 -0.003 0.000 0.259 94 K C 0.163 176.801 176.600 0.064 0.000 1.119 94 K CA 0.047 56.373 56.287 0.064 0.000 0.991 94 K CB -0.064 32.453 32.500 0.027 0.000 1.522 94 K HN 1.310 nan 8.250 nan 0.000 0.405 95 V N -0.716 119.267 119.914 0.115 0.000 3.188 95 V HA 0.490 4.608 4.120 -0.003 0.000 0.305 95 V C -1.342 174.831 176.094 0.132 0.000 1.232 95 V CA -1.269 61.099 62.300 0.112 0.000 1.043 95 V CB 2.060 33.965 31.823 0.137 0.000 1.068 95 V HN 0.385 nan 8.190 nan 0.000 0.439 96 D N 1.643 122.088 120.400 0.076 0.000 2.274 96 D HA 0.450 5.087 4.640 -0.003 0.000 0.239 96 D C -1.209 175.179 176.300 0.147 0.000 1.104 96 D CA 0.234 54.268 54.000 0.056 0.000 0.840 96 D CB 1.255 42.030 40.800 -0.042 0.000 1.100 96 D HN 0.737 nan 8.370 nan 0.000 0.477 97 Y N 4.248 124.610 120.300 0.104 0.000 2.385 97 Y HA 0.386 4.934 4.550 -0.004 0.000 0.341 97 Y C -2.535 173.426 175.900 0.101 0.000 0.965 97 Y CA -2.675 55.518 58.100 0.155 0.000 1.180 97 Y CB 1.143 39.811 38.460 0.346 0.000 1.139 97 Y HN 0.279 nan 8.280 nan 0.000 0.502 98 P HA 0.192 nan 4.420 nan 0.000 0.290 98 P C -0.596 176.532 177.300 -0.286 0.000 1.276 98 P CA -0.134 62.843 63.100 -0.205 0.000 0.808 98 P CB 1.729 33.329 31.700 -0.167 0.000 0.966 108 R N 1.517 121.983 120.500 -0.057 0.000 2.494 108 R HA 0.619 4.957 4.340 -0.003 0.000 0.305 108 R C -0.904 175.401 176.300 0.008 0.000 0.959 108 R CA -0.977 55.105 56.100 -0.029 0.000 0.864 108 R CB 2.560 32.836 30.300 -0.039 0.000 1.159 108 R HN 0.160 nan 8.270 nan 0.000 0.446 109 V N 3.373 123.281 119.914 -0.010 0.000 2.577 109 V HA 0.457 4.575 4.120 -0.003 0.000 0.303 109 V C -0.419 175.662 176.094 -0.021 0.000 1.042 109 V CA -0.842 61.456 62.300 -0.002 0.000 0.872 109 V CB 1.988 33.812 31.823 0.003 0.000 0.998 109 V HN 0.661 nan 8.190 nan 0.000 0.423 110 R N 3.955 124.493 120.500 0.064 0.000 2.439 110 R HA 0.693 5.031 4.340 -0.003 0.000 0.310 110 R C -1.653 174.742 176.300 0.159 0.000 0.955 110 R CA -0.695 55.472 56.100 0.112 0.000 0.853 110 R CB 1.628 31.959 30.300 0.052 0.000 1.171 110 R HN 0.642 nan 8.270 nan 0.000 0.449 111 L N 3.362 124.724 121.223 0.232 0.000 2.295 111 L HA 0.473 4.811 4.340 -0.003 0.000 0.285 111 L C -1.084 175.906 176.870 0.200 0.000 1.035 111 L CA 0.160 55.101 54.840 0.168 0.000 0.806 111 L CB 1.608 43.661 42.059 -0.009 0.000 1.214 111 L HN 0.659 nan 8.230 nan 0.000 0.426 112 E N 4.352 124.684 120.200 0.220 0.000 2.234 112 E HA 0.289 4.637 4.350 -0.003 0.000 0.266 112 E C -1.296 175.454 176.600 0.250 0.000 0.877 112 E CA -0.940 55.584 56.400 0.208 0.000 0.758 112 E CB 2.036 31.807 29.700 0.118 0.000 1.170 112 E HN 0.444 nan 8.360 nan 0.000 0.415 113 K N 3.176 123.658 120.400 0.136 0.000 2.350 113 K HA 0.069 4.387 4.320 -0.003 0.000 0.279 113 K C -0.061 176.460 176.600 -0.131 0.000 1.027 113 K CA -0.130 56.063 56.287 -0.157 0.000 0.969 113 K CB 0.570 32.967 32.500 -0.172 0.000 0.954 113 K HN 0.360 nan 8.250 nan 0.000 0.474 114 L N 2.804 123.887 121.223 -0.233 0.000 2.467 114 L HA 0.060 4.398 4.340 -0.003 0.000 0.213 114 L C 0.944 177.686 176.870 -0.214 0.000 1.053 114 L CA 0.842 55.573 54.840 -0.183 0.000 0.847 114 L CB -0.289 41.652 42.059 -0.196 0.000 1.075 114 L HN 0.827 nan 8.230 nan 0.000 0.479 115 T N -2.439 111.945 114.554 -0.283 0.000 2.912 115 T HA 0.443 4.791 4.350 -0.003 0.000 0.280 115 T C -0.054 174.578 174.700 -0.114 0.000 0.989 115 T CA -0.708 61.206 62.100 -0.309 0.000 0.995 115 T CB 1.985 70.524 68.868 -0.548 0.000 1.077 115 T HN 0.096 nan 8.240 nan 0.000 0.531 116 E N 0.458 120.630 120.200 -0.045 0.000 2.191 116 E HA 0.447 4.795 4.350 -0.003 0.000 0.278 116 E C -0.919 175.752 176.600 0.119 0.000 0.972 116 E CA -0.890 55.541 56.400 0.051 0.000 0.804 116 E CB 0.997 30.737 29.700 0.065 0.000 1.110 116 E HN 0.849 nan 8.360 nan 0.000 0.394 117 T N 1.667 116.268 114.554 0.079 0.000 2.934 117 T HA 0.254 4.602 4.350 -0.003 0.000 0.328 117 T C 0.385 175.077 174.700 -0.013 0.000 1.068 117 T CA -0.705 61.428 62.100 0.054 0.000 1.018 117 T CB 1.317 70.213 68.868 0.046 0.000 1.009 117 T HN 0.519 nan 8.240 nan 0.000 0.471 118 Q N 1.592 121.395 119.800 0.004 0.000 2.354 118 Q HA 0.061 4.399 4.340 -0.003 0.000 0.203 118 Q C 1.582 177.552 176.000 -0.049 0.000 0.933 118 Q CA 0.770 56.561 55.803 -0.021 0.000 0.901 118 Q CB 0.386 29.169 28.738 0.076 0.000 1.007 118 Q HN 0.877 nan 8.270 nan 0.000 0.495 119 S N -1.259 114.419 115.700 -0.037 0.000 2.780 119 S HA 0.147 4.615 4.470 -0.003 0.000 0.248 119 S C 0.387 174.953 174.600 -0.057 0.000 1.036 119 S CA -0.159 58.015 58.200 -0.044 0.000 1.061 119 S CB 0.576 63.762 63.200 -0.022 0.000 1.037 119 S HN 0.237 nan 8.310 nan 0.000 0.584 120 T N -0.548 113.969 114.554 -0.061 0.000 2.778 120 T HA 0.804 5.152 4.350 -0.003 0.000 0.293 120 T C -0.595 174.065 174.700 -0.066 0.000 1.144 120 T CA -0.223 61.841 62.100 -0.060 0.000 1.010 120 T CB 1.565 70.403 68.868 -0.050 0.000 1.325 120 T HN 0.493 nan 8.240 nan 0.000 0.515 121 S N -1.035 114.622 115.700 -0.071 0.000 2.704 121 S HA 0.947 5.415 4.470 -0.003 0.000 0.296 121 S C -0.135 174.387 174.600 -0.129 0.000 1.138 121 S CA -0.557 57.581 58.200 -0.102 0.000 0.875 121 S CB 1.516 64.646 63.200 -0.117 0.000 1.151 121 S HN 1.540 nan 8.310 nan 0.000 0.500 122 G N -0.033 108.585 108.800 -0.302 0.000 2.574 122 G HA2 0.700 4.658 3.960 -0.003 0.000 0.299 122 G HA3 0.700 4.658 3.960 -0.003 0.000 0.299 122 G C -1.507 173.026 174.900 -0.612 0.000 1.298 122 G CA -1.123 43.799 45.100 -0.297 0.000 0.952 122 G HN 0.728 nan 8.290 nan 0.000 0.477 123 R N -0.116 120.292 120.500 -0.154 0.000 2.599 123 R HA 0.460 4.798 4.340 -0.003 0.000 0.295 123 R C -1.790 174.711 176.300 0.334 0.000 0.963 123 R CA -0.743 55.355 56.100 -0.002 0.000 0.883 123 R CB 2.681 32.981 30.300 -0.001 0.000 1.171 123 R HN 0.400 nan 8.270 nan 0.000 0.450 124 F N 3.294 123.400 119.950 0.259 0.000 2.458 124 F HA 0.351 4.875 4.527 -0.005 0.000 0.336 124 F C 0.093 175.857 175.800 -0.059 0.000 1.114 124 F CA -1.091 56.867 58.000 -0.071 0.000 0.987 124 F CB 1.075 39.747 39.000 -0.547 0.000 1.130 124 F HN 0.444 nan 8.300 nan 0.000 0.458 125 L N 5.417 126.182 121.223 -0.763 0.000 2.728 125 L HA 0.455 4.793 4.340 -0.003 0.000 0.238 125 L C 0.623 177.089 176.870 -0.674 0.000 1.143 125 L CA 0.267 54.770 54.840 -0.560 0.000 0.937 125 L CB -0.562 41.285 42.059 -0.354 0.000 1.225 125 L HN 0.944 nan 8.230 nan 0.000 0.507 126 G N -0.107 107.704 108.800 -1.649 0.000 2.479 126 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.686 126 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.686 126 G C -1.052 173.407 174.900 -0.736 0.000 1.295 126 G CA -0.986 43.503 45.100 -1.018 0.000 0.922 126 G HN -0.094 nan 8.290 nan 0.000 0.582 127 F N 0.723 120.610 119.950 -0.105 0.000 2.361 127 F HA 0.636 5.163 4.527 -0.001 0.000 0.364 127 F C 0.374 176.098 175.800 -0.127 0.000 1.120 127 F CA -0.407 57.588 58.000 -0.007 0.000 1.102 127 F CB 1.093 40.091 39.000 -0.003 0.000 1.183 127 F HN 0.427 nan 8.300 nan 0.000 0.476 128 Y N 1.274 121.560 120.300 -0.024 0.000 2.387 128 Y HA 0.657 5.206 4.550 -0.001 0.000 0.336 128 Y C 0.498 176.330 175.900 -0.114 0.000 1.067 128 Y CA -0.510 57.543 58.100 -0.077 0.000 1.114 128 Y CB 2.165 40.570 38.460 -0.092 0.000 1.208 128 Y HN 0.539 nan 8.280 nan 0.000 0.458 129 T N -0.311 114.223 114.554 -0.035 0.000 2.696 129 T HA 0.249 4.597 4.350 -0.003 0.000 0.291 129 T C -1.523 173.157 174.700 -0.033 0.000 1.095 129 T CA -1.216 60.823 62.100 -0.103 0.000 1.026 129 T CB 1.148 69.864 68.868 -0.253 0.000 1.390 129 T HN 0.286 nan 8.240 nan 0.000 0.513 130 D N 1.798 122.180 120.400 -0.030 0.000 2.304 130 D HA 0.259 4.897 4.640 -0.003 0.000 0.250 130 D C -1.611 174.685 176.300 -0.006 0.000 1.107 130 D CA -1.721 52.278 54.000 -0.002 0.000 0.885 130 D CB 1.221 42.031 40.800 0.016 0.000 1.192 130 D HN 0.149 nan 8.370 nan 0.000 0.436 131 P HA -0.123 nan 4.420 nan 0.000 0.225 131 P C 1.290 178.595 177.300 0.008 0.000 1.148 131 P CA 0.848 63.947 63.100 -0.002 0.000 0.779 131 P CB 0.231 31.932 31.700 0.002 0.000 0.780 132 S N -1.140 114.571 115.700 0.019 0.000 2.489 132 S HA 0.120 4.588 4.470 -0.003 0.000 0.228 132 S C 1.071 175.699 174.600 0.047 0.000 0.995 132 S CA 0.030 58.248 58.200 0.030 0.000 0.934 132 S CB -0.879 62.340 63.200 0.032 0.000 0.771 132 S HN 0.104 nan 8.310 nan 0.000 0.522 133 A N 2.613 125.467 122.820 0.056 0.000 2.407 133 A HA 0.477 4.795 4.320 -0.003 0.000 0.248 133 A C 0.244 177.885 177.584 0.096 0.000 1.082 133 A CA -0.628 51.473 52.037 0.107 0.000 0.785 133 A CB 0.259 19.336 19.000 0.127 0.000 1.020 133 A HN 0.511 nan 8.150 nan 0.000 0.489 134 K N 2.521 122.998 120.400 0.127 0.000 2.253 134 K HA 0.424 4.742 4.320 -0.003 0.000 0.277 134 K C -3.186 173.489 176.600 0.125 0.000 1.053 134 K CA -2.223 54.121 56.287 0.095 0.000 0.892 134 K CB 0.659 33.200 32.500 0.068 0.000 1.102 134 K HN 0.220 nan 8.250 nan 0.000 0.469 135 P HA 0.101 nan 4.420 nan 0.000 0.265 135 P C -0.329 177.016 177.300 0.074 0.000 1.193 135 P CA 0.107 63.260 63.100 0.089 0.000 0.765 135 P CB 0.506 32.234 31.700 0.047 0.000 0.823 136 L N 1.335 122.605 121.223 0.078 0.000 2.286 136 L HA 0.676 5.014 4.340 -0.003 0.000 0.265 136 L C 0.469 177.353 176.870 0.023 0.000 1.012 136 L CA -1.653 53.209 54.840 0.038 0.000 0.818 136 L CB 1.327 43.397 42.059 0.018 0.000 1.337 136 L HN 0.267 nan 8.230 nan 0.000 0.438 137 A N 1.382 124.203 122.820 0.003 0.000 2.548 137 A HA 0.273 4.591 4.320 -0.003 0.000 0.247 137 A C -0.273 177.303 177.584 -0.014 0.000 1.067 137 A CA -0.134 51.899 52.037 -0.007 0.000 0.757 137 A CB -0.372 18.617 19.000 -0.017 0.000 0.996 137 A HN 0.362 nan 8.150 nan 0.000 0.504 138 L N 3.615 124.831 121.223 -0.012 0.000 2.466 138 L HA 0.394 4.732 4.340 -0.003 0.000 0.257 138 L C -1.753 175.065 176.870 -0.088 0.000 1.189 138 L CA -1.671 53.151 54.840 -0.030 0.000 0.813 138 L CB -0.488 41.576 42.059 0.009 0.000 1.118 138 L HN 0.468 nan 8.230 nan 0.000 0.471 139 P HA 0.140 nan 4.420 nan 0.000 0.267 139 P C -1.013 176.143 177.300 -0.240 0.000 1.205 139 P CA 0.001 62.978 63.100 -0.206 0.000 0.765 139 P CB 0.195 31.738 31.700 -0.262 0.000 0.828 140 K N 3.514 123.835 120.400 -0.133 0.000 2.655 140 K HA 0.225 4.543 4.320 -0.003 0.000 0.213 140 K C -0.097 176.466 176.600 -0.061 0.000 1.126 140 K CA -0.347 55.888 56.287 -0.086 0.000 1.076 140 K CB 0.578 33.049 32.500 -0.048 0.000 1.644 140 K HN 0.323 nan 8.250 nan 0.000 0.523 141 R N 1.550 122.012 120.500 -0.064 0.000 2.316 141 R HA 0.114 4.452 4.340 -0.003 0.000 0.314 141 R C 0.720 177.020 176.300 -0.000 0.000 1.069 141 R CA -0.067 56.015 56.100 -0.030 0.000 0.959 141 R CB 0.743 31.046 30.300 0.004 0.000 0.987 141 R HN 0.241 nan 8.270 nan 0.000 0.446 142 K N 2.438 122.820 120.400 -0.030 0.000 2.116 142 K HA -0.023 4.295 4.320 -0.003 0.000 0.203 142 K C 0.405 176.991 176.600 -0.023 0.000 1.052 142 K CA 0.833 57.113 56.287 -0.012 0.000 0.952 142 K CB 0.179 32.672 32.500 -0.012 0.000 0.729 142 K HN 0.373 nan 8.250 nan 0.000 0.446 143 R N 1.825 122.246 120.500 -0.131 0.000 2.438 143 R HA 0.133 4.471 4.340 -0.003 0.000 0.287 143 R C -0.213 176.051 176.300 -0.060 0.000 1.077 143 R CA 0.343 56.290 56.100 -0.255 0.000 1.034 143 R CB 0.635 30.392 30.300 -0.905 0.000 0.993 143 R HN 0.137 nan 8.270 nan 0.000 0.459 144 Q N 2.318 122.159 119.800 0.067 0.000 2.305 144 Q HA 0.495 4.833 4.340 -0.003 0.000 0.271 144 Q C -1.263 174.842 176.000 0.175 0.000 1.046 144 Q CA -0.630 55.220 55.803 0.080 0.000 0.798 144 Q CB 2.986 31.545 28.738 -0.298 0.000 1.286 144 Q HN 0.523 nan 8.270 nan 0.000 0.435 145 I N 1.048 121.838 120.570 0.366 0.000 2.619 145 I HA 0.410 4.578 4.170 -0.003 0.000 0.292 145 I C -1.497 174.928 176.117 0.514 0.000 1.100 145 I CA -0.455 61.053 61.300 0.347 0.000 1.043 145 I CB 2.070 40.326 38.000 0.427 0.000 1.239 145 I HN 0.686 nan 8.210 nan 0.000 0.420 146 E N 6.360 126.727 120.200 0.278 0.000 2.210 146 E HA 0.450 4.798 4.350 -0.003 0.000 0.266 146 E C -1.939 174.707 176.600 0.077 0.000 0.883 146 E CA -0.592 56.053 56.400 0.408 0.000 0.761 146 E CB 1.424 31.428 29.700 0.507 0.000 1.156 146 E HN 0.472 nan 8.360 nan 0.000 0.412 147 F N 4.603 124.727 119.950 0.291 0.000 2.426 147 F HA 0.468 4.992 4.527 -0.004 0.000 0.348 147 F C -0.100 175.840 175.800 0.234 0.000 1.124 147 F CA -0.652 57.502 58.000 0.256 0.000 1.008 147 F CB 1.138 40.257 39.000 0.198 0.000 1.139 147 F HN 0.310 nan 8.300 nan 0.000 0.452 148 I N 2.815 123.617 120.570 0.387 0.000 2.433 148 I HA 0.842 5.010 4.170 -0.003 0.000 0.292 148 I C 0.309 176.630 176.117 0.339 0.000 1.001 148 I CA -0.344 61.155 61.300 0.333 0.000 1.119 148 I CB 1.658 39.843 38.000 0.308 0.000 1.289 148 I HN 0.762 nan 8.210 nan 0.000 0.438 149 G N 4.417 113.400 108.800 0.306 0.000 2.364 149 G HA2 0.328 4.286 3.960 -0.003 0.000 0.286 149 G HA3 0.328 4.286 3.960 -0.003 0.000 0.286 149 G C -1.998 173.070 174.900 0.281 0.000 1.241 149 G CA -0.302 44.980 45.100 0.304 0.000 0.887 149 G HN 0.568 nan 8.290 nan 0.000 0.484 150 D N -1.662 118.894 120.400 0.261 0.000 2.720 150 D HA 0.484 5.122 4.640 -0.003 0.000 0.232 150 D C 2.003 178.428 176.300 0.209 0.000 1.173 150 D CA 0.905 55.031 54.000 0.209 0.000 1.082 150 D CB -0.057 40.792 40.800 0.082 0.000 1.235 150 D HN 0.752 nan 8.370 nan 0.000 0.636 151 S N -0.832 114.944 115.700 0.126 0.000 2.383 151 S HA -0.176 4.292 4.470 -0.003 0.000 0.229 151 S C 1.910 176.761 174.600 0.419 0.000 1.030 151 S CA 0.754 59.078 58.200 0.207 0.000 1.002 151 S CB -0.837 62.349 63.200 -0.024 0.000 0.829 151 S HN 0.374 nan 8.310 nan 0.000 0.467 152 F N 2.742 122.882 119.950 0.316 0.000 2.126 152 F HA -0.011 4.513 4.527 -0.004 0.000 0.299 152 F C 2.903 178.848 175.800 0.242 0.000 1.096 152 F CA 0.866 59.078 58.000 0.353 0.000 1.255 152 F CB -1.844 37.419 39.000 0.439 0.000 0.997 152 F HN 0.241 nan 8.300 nan 0.000 0.479 153 T N -0.080 114.708 114.554 0.390 0.000 2.857 153 T HA -0.076 4.272 4.350 -0.003 0.000 0.266 153 T C 2.363 177.012 174.700 -0.086 0.000 1.048 153 T CA 1.079 63.185 62.100 0.010 0.000 1.139 153 T CB -0.549 68.454 68.868 0.226 0.000 0.874 153 T HN 0.029 nan 8.240 nan 0.000 0.455 154 V N 0.770 120.744 119.914 0.100 0.000 2.392 154 V HA -0.003 4.115 4.120 -0.003 0.000 0.249 154 V C 2.125 178.234 176.094 0.025 0.000 1.059 154 V CA 1.729 64.083 62.300 0.090 0.000 1.051 154 V CB -1.271 30.657 31.823 0.176 0.000 0.658 154 V HN 0.752 nan 8.190 nan 0.000 0.455 155 G N -1.526 107.318 108.800 0.074 0.000 2.140 155 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.211 155 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.211 155 G C 0.035 175.001 174.900 0.111 0.000 1.013 155 G CA 0.005 45.137 45.100 0.053 0.000 0.705 155 G HN 0.607 nan 8.290 nan 0.000 0.508 156 Y N 0.768 121.085 120.300 0.028 0.000 2.867 156 Y HA 0.196 4.744 4.550 -0.004 0.000 0.367 156 Y C 1.646 177.496 175.900 -0.083 0.000 1.310 156 Y CA 1.482 59.550 58.100 -0.054 0.000 1.655 156 Y CB -0.001 38.386 38.460 -0.122 0.000 1.181 156 Y HN 1.549 nan 8.280 nan 0.000 0.533 157 G N 4.636 113.307 108.800 -0.216 0.000 2.258 157 G HA2 -0.456 3.502 3.960 -0.003 0.000 0.274 157 G HA3 -0.456 3.502 3.960 -0.003 0.000 0.274 157 G C 0.811 175.678 174.900 -0.055 0.000 1.021 157 G CA 0.694 45.673 45.100 -0.201 0.000 0.798 157 G HN 0.926 nan 8.290 nan 0.000 0.507 158 N N 0.165 118.851 118.700 -0.023 0.000 2.331 158 N HA -0.080 4.658 4.740 -0.003 0.000 0.180 158 N C 1.837 177.319 175.510 -0.046 0.000 1.019 158 N CA 2.258 55.306 53.050 -0.003 0.000 0.881 158 N CB -0.953 37.535 38.487 0.002 0.000 0.972 158 N HN 0.755 nan 8.380 nan 0.000 0.435 159 T N -3.836 110.674 114.554 -0.074 0.000 3.122 159 T HA 0.175 4.523 4.350 -0.003 0.000 0.250 159 T C 0.503 175.154 174.700 -0.082 0.000 1.067 159 T CA -0.510 61.544 62.100 -0.077 0.000 0.966 159 T CB -0.446 68.371 68.868 -0.085 0.000 1.002 159 T HN 0.153 nan 8.240 nan 0.000 0.542 160 S N 3.162 118.808 115.700 -0.091 0.000 2.531 160 S HA 0.268 4.736 4.470 -0.003 0.000 0.279 160 S C -1.007 173.542 174.600 -0.085 0.000 1.305 160 S CA -1.345 56.798 58.200 -0.096 0.000 1.058 160 S CB 1.001 64.127 63.200 -0.123 0.000 0.899 160 S HN 0.240 nan 8.310 nan 0.000 0.493 161 P HA 0.071 nan 4.420 nan 0.000 0.236 161 P C 0.086 177.337 177.300 -0.083 0.000 1.177 161 P CA 0.256 63.314 63.100 -0.070 0.000 0.773 161 P CB 0.193 31.860 31.700 -0.055 0.000 0.878 162 S N -0.536 115.109 115.700 -0.092 0.000 2.526 162 S HA 0.392 4.859 4.470 -0.003 0.000 0.293 162 S C 0.864 175.386 174.600 -0.130 0.000 1.092 162 S CA -0.770 57.371 58.200 -0.098 0.000 0.980 162 S CB 1.484 64.645 63.200 -0.065 0.000 1.048 162 S HN -0.168 nan 8.310 nan 0.000 0.483 163 R N 1.262 121.667 120.500 -0.157 0.000 2.276 163 R HA 0.166 4.504 4.340 -0.003 0.000 0.196 163 R C 0.281 176.559 176.300 -0.036 0.000 0.961 163 R CA 0.287 56.278 56.100 -0.181 0.000 1.024 163 R CB 0.162 30.212 30.300 -0.417 0.000 0.940 163 R HN 0.643 nan 8.270 nan 0.000 0.480 164 E N 0.869 121.066 120.200 -0.005 0.000 2.130 164 E HA 0.185 4.533 4.350 -0.003 0.000 0.284 164 E C -1.358 175.243 176.600 0.003 0.000 1.018 164 E CA -0.400 56.041 56.400 0.068 0.000 0.817 164 E CB 0.819 30.562 29.700 0.072 0.000 1.078 164 E HN 0.106 nan 8.360 nan 0.000 0.396 165 c N 3.884 122.494 118.600 0.017 0.000 2.551 165 c HA 0.325 4.893 4.570 -0.003 0.000 0.332 165 c C 0.423 174.560 174.090 0.079 0.000 1.139 165 c CA -0.966 55.337 56.329 -0.043 0.000 1.328 165 c CB 0.729 43.096 42.510 -0.239 0.000 1.903 165 c HN 0.874 nan 8.230 nan 0.000 0.459 166 T N -0.889 113.696 114.554 0.051 0.000 2.680 166 T HA 0.072 4.420 4.350 -0.003 0.000 0.314 166 T C 0.844 175.574 174.700 0.050 0.000 1.045 166 T CA 0.297 62.434 62.100 0.061 0.000 1.025 166 T CB 0.564 69.453 68.868 0.035 0.000 1.000 166 T HN 0.628 nan 8.240 nan 0.000 0.535 167 D N -0.142 120.288 120.400 0.050 0.000 2.123 167 D HA -0.109 4.529 4.640 -0.003 0.000 0.196 167 D C 1.925 178.247 176.300 0.036 0.000 0.992 167 D CA 1.565 55.587 54.000 0.037 0.000 0.833 167 D CB -0.314 40.500 40.800 0.024 0.000 0.954 167 D HN 0.893 nan 8.370 nan 0.000 0.455 168 E N 0.696 120.914 120.200 0.030 0.000 2.106 168 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 168 E C 1.684 178.335 176.600 0.084 0.000 0.984 168 E CA 0.907 57.342 56.400 0.058 0.000 0.806 168 E CB 0.125 29.840 29.700 0.024 0.000 0.750 168 E HN 0.287 nan 8.360 nan 0.000 0.458 169 E N 0.217 120.430 120.200 0.022 0.000 2.072 169 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 169 E C 2.114 178.668 176.600 -0.077 0.000 0.985 169 E CA 0.831 57.218 56.400 -0.022 0.000 0.801 169 E CB -0.080 29.598 29.700 -0.038 0.000 0.750 169 E HN 0.208 nan 8.360 nan 0.000 0.452 170 L N 0.683 121.845 121.223 -0.102 0.000 2.017 170 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 170 L C 2.079 178.843 176.870 -0.177 0.000 1.073 170 L CA 1.638 56.341 54.840 -0.227 0.000 0.745 170 L CB -0.700 41.193 42.059 -0.276 0.000 0.894 170 L HN 0.107 nan 8.230 nan 0.000 0.432 171 F N 0.607 120.449 119.950 -0.179 0.000 2.069 171 F HA -0.251 4.274 4.527 -0.003 0.000 0.298 171 F C 2.348 178.071 175.800 -0.129 0.000 1.113 171 F CA 2.161 60.075 58.000 -0.143 0.000 1.214 171 F CB -0.349 38.591 39.000 -0.100 0.000 0.978 171 F HN 0.044 nan 8.300 nan 0.000 0.474 172 K N -0.626 119.661 120.400 -0.190 0.000 2.097 172 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 172 K C 1.861 178.299 176.600 -0.269 0.000 1.049 172 K CA 1.880 58.012 56.287 -0.258 0.000 0.933 172 K CB -0.522 31.947 32.500 -0.052 0.000 0.717 172 K HN 0.491 nan 8.250 nan 0.000 0.442 173 T N -1.950 112.471 114.554 -0.221 0.000 3.129 173 T HA 0.029 4.376 4.350 -0.003 0.000 0.251 173 T C 0.745 175.320 174.700 -0.208 0.000 1.117 173 T CA -0.055 61.932 62.100 -0.188 0.000 1.034 173 T CB 0.042 68.816 68.868 -0.157 0.000 0.968 173 T HN -0.157 nan 8.240 nan 0.000 0.526 174 T N 4.343 118.734 114.554 -0.271 0.000 2.737 174 T HA 0.300 4.648 4.350 -0.003 0.000 0.296 174 T C -0.286 174.281 174.700 -0.222 0.000 0.922 174 T CA -0.446 61.513 62.100 -0.235 0.000 1.079 174 T CB 0.239 68.956 68.868 -0.252 0.000 0.892 174 T HN 0.265 nan 8.240 nan 0.000 0.514 175 N N 2.127 120.734 118.700 -0.155 0.000 2.623 175 N HA 0.189 4.927 4.740 -0.003 0.000 0.256 175 N C 0.798 176.240 175.510 -0.114 0.000 1.045 175 N CA -0.375 52.591 53.050 -0.140 0.000 0.863 175 N CB 1.225 39.639 38.487 -0.121 0.000 1.182 175 N HN 0.309 nan 8.380 nan 0.000 0.523 176 S N 1.691 117.328 115.700 -0.106 0.000 2.419 176 S HA -0.086 4.382 4.470 -0.003 0.000 0.233 176 S C 1.493 176.023 174.600 -0.117 0.000 1.016 176 S CA 0.904 59.048 58.200 -0.094 0.000 0.974 176 S CB 0.138 63.310 63.200 -0.048 0.000 0.786 176 S HN 0.584 nan 8.310 nan 0.000 0.492 177 Q N 0.213 119.959 119.800 -0.089 0.000 2.435 177 Q HA 0.204 4.542 4.340 -0.003 0.000 0.207 177 Q C 1.440 177.363 176.000 -0.129 0.000 0.956 177 Q CA 0.639 56.388 55.803 -0.090 0.000 0.917 177 Q CB -0.222 28.494 28.738 -0.037 0.000 0.997 177 Q HN 0.581 nan 8.270 nan 0.000 0.497 178 M N -0.458 119.069 119.600 -0.122 0.000 2.371 178 M HA 0.214 4.692 4.480 -0.003 0.000 0.246 178 M C 0.648 176.867 176.300 -0.134 0.000 1.103 178 M CA -0.288 54.943 55.300 -0.116 0.000 1.010 178 M CB 0.441 32.987 32.600 -0.088 0.000 1.457 178 M HN -0.094 nan 8.290 nan 0.000 0.486 179 A N 0.622 123.329 122.820 -0.188 0.000 2.366 179 A HA 0.179 4.497 4.320 -0.003 0.000 0.250 179 A C 0.835 178.218 177.584 -0.334 0.000 1.099 179 A CA -0.283 51.595 52.037 -0.265 0.000 0.794 179 A CB -0.086 18.691 19.000 -0.371 0.000 1.056 179 A HN 0.533 nan 8.150 nan 0.000 0.499 180 F N -0.330 119.488 119.950 -0.220 0.000 2.333 180 F HA 0.102 4.627 4.527 -0.004 0.000 0.300 180 F C 1.752 177.276 175.800 -0.461 0.000 1.083 180 F CA 0.818 58.667 58.000 -0.252 0.000 1.395 180 F CB -1.174 37.718 39.000 -0.179 0.000 1.056 180 F HN 0.435 nan 8.300 nan 0.000 0.529 181 G N 1.387 109.546 108.800 -1.068 0.000 2.464 181 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.214 181 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.214 181 G C -0.617 173.689 174.900 -0.990 0.000 1.218 181 G CA 0.871 44.906 45.100 -1.776 0.000 0.794 181 G HN 0.288 nan 8.290 nan 0.000 0.542 182 P HA -0.061 nan 4.420 nan 0.000 0.216 182 P C 2.052 179.037 177.300 -0.525 0.000 1.150 182 P CA 0.801 63.298 63.100 -1.005 0.000 0.843 182 P CB -0.105 31.181 31.700 -0.691 0.000 0.787 183 L N -1.595 119.434 121.223 -0.323 0.000 2.046 183 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 183 L C 2.295 179.134 176.870 -0.052 0.000 1.077 183 L CA 1.798 56.546 54.840 -0.153 0.000 0.747 183 L CB -1.670 40.330 42.059 -0.099 0.000 0.896 183 L HN 0.043 nan 8.230 nan 0.000 0.432 184 T N 0.129 114.692 114.554 0.015 0.000 2.708 184 T HA -0.186 4.162 4.350 -0.003 0.000 0.266 184 T C 2.055 176.971 174.700 0.359 0.000 1.037 184 T CA 1.410 63.665 62.100 0.258 0.000 1.146 184 T CB -0.303 68.853 68.868 0.481 0.000 0.865 184 T HN 0.443 nan 8.240 nan 0.000 0.435 185 A N 1.714 124.687 122.820 0.256 0.000 1.940 185 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 185 A C 2.252 179.968 177.584 0.219 0.000 1.176 185 A CA 1.665 53.896 52.037 0.323 0.000 0.631 185 A CB -0.474 18.696 19.000 0.283 0.000 0.814 185 A HN 0.471 nan 8.150 nan 0.000 0.446 186 K N -0.431 120.009 120.400 0.066 0.000 2.148 186 K HA 0.014 4.332 4.320 -0.003 0.000 0.204 186 K C 2.129 178.717 176.600 -0.021 0.000 1.050 186 K CA 0.892 57.192 56.287 0.022 0.000 0.942 186 K CB -0.260 32.218 32.500 -0.037 0.000 0.724 186 K HN 0.449 nan 8.250 nan 0.000 0.446 187 A N 0.222 123.005 122.820 -0.060 0.000 2.067 187 A HA -0.085 4.233 4.320 -0.003 0.000 0.219 187 A C 1.311 178.652 177.584 -0.405 0.000 1.158 187 A CA 1.136 53.020 52.037 -0.255 0.000 0.661 187 A CB -0.289 18.490 19.000 -0.367 0.000 0.801 187 A HN 0.226 nan 8.150 nan 0.000 0.452 188 F N -1.200 118.759 119.950 0.015 0.000 2.682 188 F HA 0.210 4.734 4.527 -0.005 0.000 0.308 188 F C 0.510 176.200 175.800 -0.184 0.000 1.093 188 F CA -0.242 57.709 58.000 -0.081 0.000 1.244 188 F CB 0.184 39.128 39.000 -0.094 0.000 1.052 188 F HN 0.222 nan 8.300 nan 0.000 0.573 189 D N 1.530 121.946 120.400 0.027 0.000 2.697 189 D HA -0.198 4.440 4.640 -0.003 0.000 0.235 189 D C -0.081 176.209 176.300 -0.017 0.000 1.167 189 D CA 0.659 54.657 54.000 -0.003 0.000 0.656 189 D CB -0.685 40.091 40.800 -0.040 0.000 1.025 189 D HN 0.316 nan 8.370 nan 0.000 0.419 190 A N 0.861 123.711 122.820 0.050 0.000 2.325 190 A HA 0.545 4.862 4.320 -0.003 0.000 0.333 190 A C 0.211 177.970 177.584 0.292 0.000 1.155 190 A CA -0.675 51.400 52.037 0.064 0.000 0.814 190 A CB 0.976 19.963 19.000 -0.022 0.000 1.206 190 A HN 0.228 nan 8.150 nan 0.000 0.482 191 D N 0.300 120.900 120.400 0.334 0.000 2.362 191 D HA 0.438 5.076 4.640 -0.003 0.000 0.242 191 D C -0.852 175.842 176.300 0.657 0.000 1.132 191 D CA 1.196 55.485 54.000 0.482 0.000 0.907 191 D CB 0.733 41.835 40.800 0.502 0.000 1.195 191 D HN 0.500 nan 8.370 nan 0.000 0.429 192 Y N -1.981 118.628 120.300 0.516 0.000 2.562 192 Y HA 0.494 5.042 4.550 -0.004 0.000 0.345 192 Y C -0.832 175.145 175.900 0.128 0.000 1.045 192 Y CA -1.090 57.291 58.100 0.468 0.000 1.028 192 Y CB 1.232 39.953 38.460 0.435 0.000 1.297 192 Y HN 0.089 nan 8.280 nan 0.000 0.463 193 Q N 3.098 123.039 119.800 0.236 0.000 2.340 193 Q HA 0.532 4.870 4.340 -0.003 0.000 0.268 193 Q C -1.269 174.871 176.000 0.233 0.000 1.031 193 Q CA -1.028 54.736 55.803 -0.065 0.000 0.804 193 Q CB 2.873 31.302 28.738 -0.514 0.000 1.286 193 Q HN 0.639 nan 8.270 nan 0.000 0.448 194 I N 2.898 123.567 120.570 0.166 0.000 2.442 194 I HA 0.212 4.380 4.170 -0.003 0.000 0.279 194 I C -0.584 175.600 176.117 0.111 0.000 1.081 194 I CA -0.576 60.848 61.300 0.207 0.000 1.197 194 I CB 0.299 38.403 38.000 0.173 0.000 1.394 194 I HN 0.420 nan 8.210 nan 0.000 0.488 195 N N 5.470 124.173 118.700 0.006 0.000 2.868 195 N HA 0.494 5.232 4.740 -0.003 0.000 0.252 195 N C -0.049 175.524 175.510 0.105 0.000 1.130 195 N CA 0.038 52.901 53.050 -0.313 0.000 1.026 195 N CB 1.587 39.649 38.487 -0.708 0.000 1.335 195 N HN 0.621 nan 8.380 nan 0.000 0.516 196 A N 0.195 123.268 122.820 0.421 0.000 2.454 196 A HA 0.785 5.103 4.320 -0.003 0.000 0.302 196 A C -0.547 177.335 177.584 0.497 0.000 1.079 196 A CA -0.669 51.627 52.037 0.432 0.000 0.731 196 A CB 1.849 21.029 19.000 0.300 0.000 1.299 196 A HN 0.211 nan 8.150 nan 0.000 0.413 197 S N 0.081 116.021 115.700 0.399 0.000 2.572 197 S HA 0.577 5.045 4.470 -0.003 0.000 0.274 197 S C -0.563 174.298 174.600 0.434 0.000 1.150 197 S CA -0.354 58.051 58.200 0.341 0.000 0.944 197 S CB 1.284 64.585 63.200 0.168 0.000 1.071 197 S HN 0.922 nan 8.310 nan 0.000 0.479 198 S N 2.406 118.317 115.700 0.353 0.000 2.549 198 S HA 0.496 4.964 4.470 -0.003 0.000 0.283 198 S C 1.377 176.071 174.600 0.157 0.000 1.320 198 S CA 0.688 59.042 58.200 0.257 0.000 1.058 198 S CB 0.745 64.124 63.200 0.298 0.000 0.882 198 S HN 1.682 nan 8.310 nan 0.000 0.498 199 G N 1.873 110.682 108.800 0.015 0.000 2.195 199 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.246 199 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.246 199 G C -0.084 174.696 174.900 -0.200 0.000 0.984 199 G CA -0.369 44.649 45.100 -0.136 0.000 0.633 199 G HN 0.542 nan 8.290 nan 0.000 0.525 200 F N 1.048 121.029 119.950 0.052 0.000 2.399 200 F HA 0.673 5.198 4.527 -0.003 0.000 0.328 200 F C 1.111 176.917 175.800 0.010 0.000 1.084 200 F CA 0.407 58.435 58.000 0.046 0.000 1.053 200 F CB 1.810 40.853 39.000 0.071 0.000 1.209 200 F HN 0.237 nan 8.300 nan 0.000 0.502 201 G N 1.335 110.245 108.800 0.184 0.000 3.042 201 G HA2 0.405 4.363 3.960 -0.003 0.000 0.278 201 G HA3 0.405 4.363 3.960 -0.003 0.000 0.278 201 G C 0.558 175.459 174.900 0.001 0.000 1.371 201 G CA -0.718 44.415 45.100 0.054 0.000 1.009 201 G HN 0.428 nan 8.290 nan 0.000 0.523 202 I N -0.099 120.424 120.570 -0.078 0.000 2.127 202 I HA -0.116 4.052 4.170 -0.003 0.000 0.241 202 I C 2.491 178.548 176.117 -0.101 0.000 1.075 202 I CA 2.245 63.404 61.300 -0.234 0.000 1.334 202 I CB -0.812 36.887 38.000 -0.501 0.000 1.040 202 I HN 0.366 nan 8.210 nan 0.000 0.405 203 V N -3.185 116.726 119.914 -0.005 0.000 3.431 203 V HA 0.330 4.448 4.120 -0.003 0.000 0.255 203 V C 0.987 177.186 176.094 0.175 0.000 1.403 203 V CA -0.356 62.019 62.300 0.124 0.000 1.101 203 V CB 0.235 32.197 31.823 0.231 0.000 0.891 203 V HN 0.225 nan 8.190 nan 0.000 0.446 204 R N 1.702 122.163 120.500 -0.065 0.000 2.534 204 R HA 0.517 4.855 4.340 -0.003 0.000 0.301 204 R C -0.969 175.271 176.300 -0.099 0.000 0.961 204 R CA -0.508 55.505 56.100 -0.145 0.000 0.871 204 R CB 1.399 31.291 30.300 -0.679 0.000 1.170 204 R HN 0.458 nan 8.270 nan 0.000 0.446 205 N N 1.733 120.415 118.700 -0.029 0.000 2.491 205 N HA 0.047 4.785 4.740 -0.003 0.000 0.279 205 N C -0.911 174.546 175.510 -0.088 0.000 1.236 205 N CA -0.467 52.539 53.050 -0.072 0.000 0.982 205 N CB 0.195 38.586 38.487 -0.160 0.000 1.194 205 N HN 0.461 nan 8.380 nan 0.000 0.582 206 Y N 1.760 121.951 120.300 -0.181 0.000 2.865 206 Y HA -0.207 4.341 4.550 -0.003 0.000 0.338 206 Y C 0.982 176.820 175.900 -0.103 0.000 1.269 206 Y CA 0.525 58.541 58.100 -0.140 0.000 1.585 206 Y CB -0.504 37.877 38.460 -0.132 0.000 1.224 206 Y HN 0.675 nan 8.280 nan 0.000 0.554 207 N N 3.994 122.186 118.700 -0.847 0.000 2.710 207 N HA -0.222 4.516 4.740 -0.003 0.000 0.249 207 N C 0.734 176.089 175.510 -0.258 0.000 1.059 207 N CA 1.723 54.406 53.050 -0.611 0.000 0.720 207 N CB -1.282 36.747 38.487 -0.763 0.000 0.983 207 N HN 1.416 nan 8.380 nan 0.000 0.544 208 G N -1.939 106.767 108.800 -0.158 0.000 2.168 208 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.257 208 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.257 208 G C 0.338 175.235 174.900 -0.005 0.000 0.997 208 G CA 1.370 46.464 45.100 -0.011 0.000 0.708 208 G HN 1.386 nan 8.290 nan 0.000 0.520 209 T N -1.819 112.704 114.554 -0.052 0.000 2.802 209 T HA 0.478 4.826 4.350 -0.003 0.000 0.305 209 T C 1.055 175.738 174.700 -0.029 0.000 1.053 209 T CA 0.662 62.738 62.100 -0.039 0.000 1.058 209 T CB 1.109 69.948 68.868 -0.048 0.000 0.988 209 T HN 1.497 nan 8.240 nan 0.000 0.539 210 S N 2.440 118.135 115.700 -0.008 0.000 3.378 210 S HA -0.077 4.391 4.470 -0.003 0.000 0.365 210 S C -1.158 173.496 174.600 0.090 0.000 0.951 210 S CA 0.427 58.657 58.200 0.049 0.000 1.274 210 S CB -1.148 62.105 63.200 0.088 0.000 0.915 210 S HN 0.843 nan 8.310 nan 0.000 0.513 211 P HA -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.980 178.318 177.300 0.062 0.000 1.151 211 P CA 1.217 64.361 63.100 0.074 0.000 0.770 211 P CB -0.053 31.661 31.700 0.022 0.000 0.786 212 D N -0.919 119.519 120.400 0.065 0.000 2.349 212 D HA 0.006 4.644 4.640 -0.003 0.000 0.224 212 D C 0.456 176.814 176.300 0.097 0.000 1.029 212 D CA 0.440 54.475 54.000 0.059 0.000 0.879 212 D CB 0.115 40.941 40.800 0.043 0.000 0.906 212 D HN 0.206 nan 8.370 nan 0.000 0.528 213 K N -0.660 119.832 120.400 0.153 0.000 2.466 213 K HA 0.559 4.877 4.320 -0.003 0.000 0.260 213 K C -0.757 176.002 176.600 0.265 0.000 1.011 213 K CA -0.803 55.608 56.287 0.208 0.000 0.871 213 K CB 2.389 35.075 32.500 0.311 0.000 1.404 213 K HN 0.104 nan 8.250 nan 0.000 0.450 214 S N -0.580 115.268 115.700 0.245 0.000 2.672 214 S HA 0.255 4.723 4.470 -0.003 0.000 0.271 214 S C 0.177 174.835 174.600 0.095 0.000 1.171 214 S CA -0.934 57.428 58.200 0.270 0.000 0.817 214 S CB 0.697 63.973 63.200 0.127 0.000 1.150 214 S HN 0.473 nan 8.310 nan 0.000 0.478 215 L N 0.411 121.682 121.223 0.079 0.000 2.042 215 L HA -0.012 4.326 4.340 -0.003 0.000 0.210 215 L C 1.944 178.768 176.870 -0.077 0.000 1.076 215 L CA 1.816 56.627 54.840 -0.049 0.000 0.749 215 L CB -1.343 40.730 42.059 0.024 0.000 0.893 215 L HN 0.785 nan 8.230 nan 0.000 0.432 216 L N 0.059 121.158 121.223 -0.207 0.000 2.079 216 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 216 L C 2.962 179.812 176.870 -0.033 0.000 1.081 216 L CA 2.029 56.679 54.840 -0.317 0.000 0.752 216 L CB -1.383 40.430 42.059 -0.410 0.000 0.896 216 L HN 0.458 nan 8.230 nan 0.000 0.433 217 S N -1.916 113.803 115.700 0.032 0.000 2.461 217 S HA -0.021 4.446 4.470 -0.003 0.000 0.228 217 S C 1.925 176.654 174.600 0.216 0.000 1.005 217 S CA 0.429 58.702 58.200 0.123 0.000 0.942 217 S CB -0.444 62.822 63.200 0.110 0.000 0.776 217 S HN 0.403 nan 8.310 nan 0.000 0.514 218 L N -0.535 120.779 121.223 0.151 0.000 2.209 218 L HA 0.141 4.479 4.340 -0.003 0.000 0.207 218 L C 2.462 179.609 176.870 0.462 0.000 1.094 218 L CA 0.972 55.951 54.840 0.232 0.000 0.790 218 L CB -0.632 41.411 42.059 -0.026 0.000 0.932 218 L HN 0.282 nan 8.230 nan 0.000 0.447 219 Y N 2.102 122.539 120.300 0.228 0.000 2.193 219 Y HA -0.183 4.365 4.550 -0.004 0.000 0.285 219 Y C -0.528 175.426 175.900 0.089 0.000 1.166 219 Y CA 1.574 59.764 58.100 0.150 0.000 1.181 219 Y CB -1.177 37.308 38.460 0.041 0.000 0.976 219 Y HN 0.161 nan 8.280 nan 0.000 0.520 220 P HA -0.076 nan 4.420 nan 0.000 0.230 220 P C -0.974 176.047 177.300 -0.465 0.000 1.158 220 P CA 1.198 64.096 63.100 -0.336 0.000 0.769 220 P CB -0.162 31.213 31.700 -0.542 0.000 0.807 221 Y N -1.715 118.645 120.300 0.100 0.000 2.387 221 Y HA 0.223 4.771 4.550 -0.004 0.000 0.336 221 Y C 2.034 178.092 175.900 0.262 0.000 1.067 221 Y CA -0.446 57.741 58.100 0.145 0.000 1.114 221 Y CB 0.383 38.911 38.460 0.114 0.000 1.208 221 Y HN -0.347 nan 8.280 nan 0.000 0.458 222 T N 2.053 116.837 114.554 0.383 0.000 2.759 222 T HA -0.042 4.305 4.350 -0.003 0.000 0.269 222 T C 0.546 175.462 174.700 0.360 0.000 1.042 222 T CA 1.345 63.656 62.100 0.351 0.000 1.140 222 T CB -0.140 68.939 68.868 0.351 0.000 0.864 222 T HN 0.362 nan 8.240 nan 0.000 0.455 223 L N 0.069 121.434 121.223 0.236 0.000 2.171 223 L HA 0.389 4.727 4.340 -0.003 0.000 0.253 223 L C 0.793 177.572 176.870 -0.152 0.000 1.054 223 L CA -1.065 53.781 54.840 0.010 0.000 0.927 223 L CB 1.057 43.120 42.059 0.006 0.000 1.513 223 L HN -0.018 nan 8.230 nan 0.000 0.471 224 N N -0.477 118.066 118.700 -0.262 0.000 2.551 224 N HA -0.062 4.676 4.740 -0.003 0.000 0.199 224 N C -0.570 174.816 175.510 -0.206 0.000 1.277 224 N CA -0.040 52.826 53.050 -0.306 0.000 0.870 224 N CB -0.512 37.818 38.487 -0.262 0.000 1.028 224 N HN 0.647 nan 8.380 nan 0.000 0.452 225 N N -2.726 115.867 118.700 -0.178 0.000 2.329 225 N HA 0.402 5.140 4.740 -0.003 0.000 0.282 225 N C -2.781 172.494 175.510 -0.392 0.000 1.198 225 N CA -2.073 50.845 53.050 -0.219 0.000 0.790 225 N CB 1.495 39.894 38.487 -0.147 0.000 1.579 225 N HN -0.269 nan 8.380 nan 0.000 0.475 226 P HA 0.056 nan 4.420 nan 0.000 0.244 226 P C -0.292 176.739 177.300 -0.448 0.000 1.211 226 P CA 0.528 63.022 63.100 -1.010 0.000 0.760 226 P CB 0.151 31.514 31.700 -0.562 0.000 0.961 227 D N -0.448 119.838 120.400 -0.190 0.000 2.194 227 D HA -0.040 4.598 4.640 -0.003 0.000 0.204 227 D C 0.911 177.261 176.300 0.084 0.000 0.964 227 D CA 1.199 55.182 54.000 -0.028 0.000 0.846 227 D CB 0.136 40.920 40.800 -0.025 0.000 0.962 227 D HN 0.343 nan 8.370 nan 0.000 0.490 228 Q N 0.633 120.535 119.800 0.170 0.000 2.271 228 Q HA 0.341 4.679 4.340 -0.003 0.000 0.268 228 Q C -0.766 175.410 176.000 0.292 0.000 1.021 228 Q CA -0.556 55.371 55.803 0.207 0.000 0.802 228 Q CB 1.678 30.499 28.738 0.137 0.000 1.282 228 Q HN 0.041 nan 8.270 nan 0.000 0.431 229 L N 2.625 123.939 121.223 0.153 0.000 2.416 229 L HA 0.218 4.555 4.340 -0.003 0.000 0.272 229 L C -0.160 176.584 176.870 -0.209 0.000 1.161 229 L CA -0.627 54.153 54.840 -0.101 0.000 0.845 229 L CB 0.125 42.048 42.059 -0.228 0.000 1.119 229 L HN 0.606 nan 8.230 nan 0.000 0.464 230 Y N 3.712 123.805 120.300 -0.346 0.000 2.393 230 Y HA 0.218 4.765 4.550 -0.004 0.000 0.338 230 Y C -0.258 175.380 175.900 -0.437 0.000 1.029 230 Y CA -0.095 57.840 58.100 -0.274 0.000 1.239 230 Y CB 0.046 38.392 38.460 -0.191 0.000 1.170 230 Y HN 0.389 nan 8.280 nan 0.000 0.515 231 H N 5.176 123.900 119.070 -0.576 0.000 2.782 231 H HA 0.304 4.858 4.556 -0.004 0.000 0.347 231 H C -1.179 173.801 175.328 -0.580 0.000 1.038 231 H CA -0.886 54.911 56.048 -0.418 0.000 1.255 231 H CB 1.809 31.460 29.762 -0.185 0.000 1.623 231 H HN 0.557 nan 8.280 nan 0.000 0.525 232 N N 2.391 120.948 118.700 -0.238 0.000 2.594 232 N HA 0.030 4.768 4.740 -0.003 0.000 0.280 232 N C 0.660 176.194 175.510 0.041 0.000 1.156 232 N CA -0.348 52.646 53.050 -0.094 0.000 0.831 232 N CB 1.460 39.934 38.487 -0.022 0.000 1.379 232 N HN 0.509 nan 8.380 nan 0.000 0.536 233 K N 1.386 121.732 120.400 -0.090 0.000 2.209 233 K HA -0.075 4.242 4.320 -0.003 0.000 0.204 233 K C 0.460 176.965 176.600 -0.158 0.000 1.048 233 K CA 1.064 57.250 56.287 -0.169 0.000 0.940 233 K CB 0.150 32.427 32.500 -0.371 0.000 0.729 233 K HN 0.584 nan 8.250 nan 0.000 0.451 234 H N -1.823 117.317 119.070 0.117 0.000 2.535 234 H HA -0.068 4.487 4.556 -0.002 0.000 0.273 234 H C 0.330 175.788 175.328 0.217 0.000 0.983 234 H CA 0.181 56.312 56.048 0.139 0.000 1.238 234 H CB -0.027 29.823 29.762 0.147 0.000 1.412 234 H HN 0.281 nan 8.280 nan 0.000 0.562 235 W N 3.036 124.424 121.300 0.147 0.000 2.422 235 W HA 0.184 4.841 4.660 -0.005 0.000 0.349 235 W C -0.787 175.792 176.519 0.101 0.000 1.062 235 W CA -0.428 57.000 57.345 0.138 0.000 1.497 235 W CB 0.297 29.866 29.460 0.181 0.000 1.407 235 W HN -0.206 nan 8.180 nan 0.000 0.393 236 K N 7.510 127.643 120.400 -0.445 0.000 2.827 236 K HA 0.219 4.537 4.320 -0.003 0.000 0.186 236 K C -2.564 173.705 176.600 -0.552 0.000 1.093 236 K CA -1.562 54.481 56.287 -0.406 0.000 0.993 236 K CB 1.441 33.836 32.500 -0.175 0.000 1.199 236 K HN 0.263 nan 8.250 nan 0.000 0.598 237 P HA 0.040 nan 4.420 nan 0.000 0.264 237 P C 0.237 177.332 177.300 -0.341 0.000 1.193 237 P CA 0.179 62.896 63.100 -0.638 0.000 0.763 237 P CB 0.967 32.322 31.700 -0.574 0.000 0.810 238 Q N 1.185 120.869 119.800 -0.193 0.000 2.230 238 Q HA 0.020 4.358 4.340 -0.003 0.000 0.202 238 Q C 0.403 176.214 176.000 -0.314 0.000 0.963 238 Q CA 1.127 56.815 55.803 -0.193 0.000 0.866 238 Q CB 0.018 28.715 28.738 -0.069 0.000 0.931 238 Q HN 0.317 nan 8.270 nan 0.000 0.452 239 V N 0.905 120.651 119.914 -0.280 0.000 2.588 239 V HA 0.423 4.541 4.120 -0.003 0.000 0.304 239 V C -0.667 175.255 176.094 -0.287 0.000 1.042 239 V CA -0.678 61.420 62.300 -0.336 0.000 0.877 239 V CB 1.985 33.591 31.823 -0.361 0.000 0.996 239 V HN 0.083 nan 8.190 nan 0.000 0.425 240 I N 4.593 124.958 120.570 -0.342 0.000 2.439 240 I HA 0.484 4.652 4.170 -0.003 0.000 0.285 240 I C -0.817 175.241 176.117 -0.099 0.000 1.021 240 I CA -0.816 60.360 61.300 -0.207 0.000 1.091 240 I CB 2.142 40.031 38.000 -0.185 0.000 1.242 240 I HN 0.273 nan 8.210 nan 0.000 0.439 241 V N 7.461 127.278 119.914 -0.161 0.000 2.347 241 V HA 0.464 4.582 4.120 -0.003 0.000 0.280 241 V C 0.025 176.232 176.094 0.188 0.000 1.021 241 V CA -0.373 61.902 62.300 -0.042 0.000 0.847 241 V CB 1.545 33.220 31.823 -0.247 0.000 0.990 241 V HN 0.477 nan 8.190 nan 0.000 0.444 242 I N 4.083 124.825 120.570 0.287 0.000 2.362 242 I HA 0.638 4.806 4.170 -0.003 0.000 0.289 242 I C 0.668 177.027 176.117 0.404 0.000 0.994 242 I CA -0.312 61.205 61.300 0.361 0.000 1.158 242 I CB 1.885 40.133 38.000 0.415 0.000 1.315 242 I HN 0.695 nan 8.210 nan 0.000 0.451 243 G N 7.829 116.879 108.800 0.418 0.000 3.039 243 G HA2 0.711 4.669 3.960 -0.003 0.000 0.329 243 G HA3 0.711 4.669 3.960 -0.003 0.000 0.329 243 G C -0.946 174.165 174.900 0.353 0.000 1.361 243 G CA -0.191 45.179 45.100 0.449 0.000 1.088 243 G HN 0.418 nan 8.290 nan 0.000 0.501 244 L N 1.243 122.645 121.223 0.298 0.000 2.472 244 L HA 0.751 5.089 4.340 -0.003 0.000 0.260 244 L C 0.818 177.871 176.870 0.305 0.000 0.963 244 L CA -0.380 54.570 54.840 0.184 0.000 0.829 244 L CB 2.548 44.590 42.059 -0.029 0.000 1.348 244 L HN 0.701 nan 8.230 nan 0.000 0.408 245 G N 0.234 109.181 108.800 0.245 0.000 2.813 245 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.194 245 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.194 245 G C 0.775 175.734 174.900 0.099 0.000 1.010 245 G CA 0.278 45.533 45.100 0.259 0.000 0.771 245 G HN 0.509 nan 8.290 nan 0.000 0.485 246 T N 1.253 115.861 114.554 0.089 0.000 2.684 246 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 246 T C 2.064 176.748 174.700 -0.026 0.000 1.036 246 T CA 2.022 64.141 62.100 0.032 0.000 1.148 246 T CB -0.341 68.484 68.868 -0.071 0.000 0.863 246 T HN 0.523 nan 8.240 nan 0.000 0.436 247 N N 0.626 119.290 118.700 -0.060 0.000 2.270 247 N HA -0.048 4.690 4.740 -0.003 0.000 0.181 247 N C 1.424 176.827 175.510 -0.179 0.000 1.016 247 N CA 0.996 54.016 53.050 -0.050 0.000 0.870 247 N CB -0.061 38.415 38.487 -0.020 0.000 0.979 247 N HN 0.409 nan 8.380 nan 0.000 0.431 248 D N -0.209 119.996 120.400 -0.326 0.000 2.123 248 D HA -0.124 4.514 4.640 -0.003 0.000 0.196 248 D C 0.592 176.413 176.300 -0.798 0.000 0.992 248 D CA 1.176 54.740 54.000 -0.727 0.000 0.833 248 D CB 0.026 40.117 40.800 -1.182 0.000 0.954 248 D HN 0.313 nan 8.370 nan 0.000 0.455 249 F N -0.697 119.150 119.950 -0.172 0.000 2.706 249 F HA 0.207 4.732 4.527 -0.004 0.000 0.313 249 F C 1.985 177.716 175.800 -0.114 0.000 1.096 249 F CA -0.228 57.672 58.000 -0.166 0.000 1.219 249 F CB -0.103 38.786 39.000 -0.184 0.000 1.051 249 F HN -0.133 nan 8.300 nan 0.000 0.568 250 S N -0.807 114.916 115.700 0.039 0.000 2.515 250 S HA 0.010 4.478 4.470 -0.003 0.000 0.231 250 S C 0.844 175.441 174.600 -0.006 0.000 0.987 250 S CA 0.741 58.964 58.200 0.038 0.000 0.936 250 S CB -1.032 62.214 63.200 0.078 0.000 0.766 250 S HN 0.300 nan 8.310 nan 0.000 0.528 251 T N -1.489 113.026 114.554 -0.065 0.000 2.896 251 T HA 0.806 5.154 4.350 -0.003 0.000 0.297 251 T C -0.372 174.275 174.700 -0.088 0.000 1.108 251 T CA -0.549 61.486 62.100 -0.108 0.000 1.004 251 T CB 1.528 70.254 68.868 -0.238 0.000 1.159 251 T HN 0.355 nan 8.240 nan 0.000 0.499 252 A N 1.799 124.573 122.820 -0.076 0.000 2.386 252 A HA 0.602 4.920 4.320 -0.003 0.000 0.248 252 A C 0.394 177.940 177.584 -0.063 0.000 1.082 252 A CA -0.683 51.320 52.037 -0.057 0.000 0.789 252 A CB -0.354 18.619 19.000 -0.044 0.000 1.025 252 A HN 0.889 nan 8.150 nan 0.000 0.490 253 L N 2.737 123.937 121.223 -0.038 0.000 2.453 253 L HA 0.041 4.378 4.340 -0.003 0.000 0.272 253 L C 0.724 177.594 176.870 0.000 0.000 1.182 253 L CA -0.147 54.691 54.840 -0.003 0.000 0.858 253 L CB 0.027 42.111 42.059 0.042 0.000 1.120 253 L HN 0.696 nan 8.230 nan 0.000 0.474 254 N N 1.771 120.476 118.700 0.008 0.000 2.445 254 N HA 0.033 4.771 4.740 -0.003 0.000 0.264 254 N C 0.263 175.785 175.510 0.020 0.000 1.227 254 N CA -0.614 52.438 53.050 0.003 0.000 0.963 254 N CB 0.906 39.388 38.487 -0.008 0.000 1.188 254 N HN 0.546 nan 8.380 nan 0.000 0.491 255 D N 0.350 120.755 120.400 0.007 0.000 2.178 255 D HA -0.134 4.504 4.640 -0.003 0.000 0.201 255 D C 1.212 177.514 176.300 0.004 0.000 0.980 255 D CA 1.210 55.214 54.000 0.006 0.000 0.842 255 D CB -0.162 40.637 40.800 -0.002 0.000 0.948 255 D HN 0.590 nan 8.370 nan 0.000 0.472 256 N N 0.775 119.475 118.700 0.001 0.000 2.398 256 N HA -0.076 4.662 4.740 -0.003 0.000 0.188 256 N C 0.144 175.643 175.510 -0.018 0.000 1.122 256 N CA 0.123 53.166 53.050 -0.011 0.000 0.866 256 N CB -0.125 38.354 38.487 -0.013 0.000 0.970 256 N HN 0.180 nan 8.380 nan 0.000 0.462 257 E N 0.518 120.726 120.200 0.013 0.000 2.318 257 E HA 0.138 4.486 4.350 -0.003 0.000 0.265 257 E C 0.903 177.446 176.600 -0.095 0.000 1.069 257 E CA -0.591 55.821 56.400 0.020 0.000 0.893 257 E CB 1.235 31.067 29.700 0.221 0.000 1.076 257 E HN 0.359 nan 8.360 nan 0.000 0.414 258 R N 1.288 121.551 120.500 -0.396 0.000 2.153 258 R HA 0.018 4.356 4.340 -0.003 0.000 0.218 258 R C 0.082 176.109 176.300 -0.455 0.000 1.072 258 R CA 0.452 56.236 56.100 -0.528 0.000 0.990 258 R CB 0.095 29.949 30.300 -0.742 0.000 0.889 258 R HN 0.433 nan 8.270 nan 0.000 0.452 259 W N 2.269 123.561 121.300 -0.013 0.000 2.311 259 W HA 0.259 4.917 4.660 -0.004 0.000 0.310 259 W C 0.306 176.812 176.519 -0.022 0.000 1.274 259 W CA -0.869 56.468 57.345 -0.014 0.000 1.215 259 W CB 0.602 30.053 29.460 -0.016 0.000 1.227 259 W HN -0.012 nan 8.180 nan 0.000 0.523 260 K N 1.487 121.979 120.400 0.154 0.000 2.354 260 K HA 0.068 4.386 4.320 -0.003 0.000 0.194 260 K C 0.854 177.495 176.600 0.069 0.000 1.038 260 K CA 0.494 56.830 56.287 0.083 0.000 1.052 260 K CB 0.424 32.946 32.500 0.038 0.000 0.861 260 K HN 0.506 nan 8.250 nan 0.000 0.535 261 T N -3.127 111.475 114.554 0.081 0.000 2.896 261 T HA 0.432 4.780 4.350 -0.003 0.000 0.297 261 T C 0.783 175.477 174.700 -0.011 0.000 1.108 261 T CA -0.865 61.252 62.100 0.028 0.000 1.004 261 T CB 2.601 71.481 68.868 0.018 0.000 1.159 261 T HN -0.229 nan 8.240 nan 0.000 0.499 262 R N 0.570 121.015 120.500 -0.091 0.000 2.105 262 R HA -0.056 4.282 4.340 -0.003 0.000 0.239 262 R C 1.840 177.865 176.300 -0.458 0.000 1.135 262 R CA 1.794 57.734 56.100 -0.266 0.000 0.967 262 R CB -0.757 29.394 30.300 -0.248 0.000 0.861 262 R HN 0.803 nan 8.270 nan 0.000 0.442 263 E N -0.340 119.732 120.200 -0.213 0.000 2.110 263 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 263 E C 1.824 178.425 176.600 0.001 0.000 0.988 263 E CA 1.480 57.831 56.400 -0.080 0.000 0.804 263 E CB -0.393 29.321 29.700 0.024 0.000 0.745 263 E HN 0.437 nan 8.360 nan 0.000 0.458 264 A N 0.633 123.475 122.820 0.037 0.000 1.908 264 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 264 A C 2.158 179.862 177.584 0.201 0.000 1.181 264 A CA 1.407 53.535 52.037 0.153 0.000 0.627 264 A CB -0.672 18.451 19.000 0.206 0.000 0.818 264 A HN 0.282 nan 8.150 nan 0.000 0.445 265 L N -0.360 120.878 121.223 0.026 0.000 2.017 265 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 265 L C 2.279 179.201 176.870 0.087 0.000 1.073 265 L CA 2.523 57.229 54.840 -0.224 0.000 0.745 265 L CB -1.020 40.795 42.059 -0.406 0.000 0.894 265 L HN 0.600 nan 8.230 nan 0.000 0.432 266 H N -0.865 118.302 119.070 0.162 0.000 2.319 266 H HA -0.173 4.381 4.556 -0.003 0.000 0.297 266 H C 2.156 177.620 175.328 0.227 0.000 1.097 266 H CA 1.021 57.188 56.048 0.198 0.000 1.285 266 H CB -0.198 29.592 29.762 0.048 0.000 1.368 266 H HN 0.553 nan 8.280 nan 0.000 0.495 267 A N 0.836 123.833 122.820 0.295 0.000 1.883 267 A HA -0.247 4.070 4.320 -0.003 0.000 0.217 267 A C 2.032 179.758 177.584 0.237 0.000 1.186 267 A CA 2.087 54.260 52.037 0.226 0.000 0.624 267 A CB -0.474 18.629 19.000 0.173 0.000 0.822 267 A HN 0.418 nan 8.150 nan 0.000 0.444 268 D N -2.158 118.403 120.400 0.267 0.000 2.144 268 D HA -0.164 4.474 4.640 -0.003 0.000 0.200 268 D C 1.727 178.182 176.300 0.259 0.000 0.978 268 D CA 1.359 55.527 54.000 0.280 0.000 0.833 268 D CB -0.307 40.757 40.800 0.440 0.000 0.961 268 D HN 0.527 nan 8.370 nan 0.000 0.470 269 Y N 0.387 120.773 120.300 0.143 0.000 2.128 269 Y HA -0.212 4.336 4.550 -0.003 0.000 0.284 269 Y C 2.132 178.162 175.900 0.217 0.000 1.154 269 Y CA 1.642 59.829 58.100 0.145 0.000 1.149 269 Y CB -0.396 38.197 38.460 0.222 0.000 0.976 269 Y HN -0.114 nan 8.280 nan 0.000 0.505 270 V N 0.525 120.657 119.914 0.364 0.000 2.295 270 V HA -0.327 3.791 4.120 -0.003 0.000 0.246 270 V C 2.689 178.847 176.094 0.107 0.000 1.049 270 V CA 1.831 64.265 62.300 0.223 0.000 1.024 270 V CB -1.569 30.382 31.823 0.215 0.000 0.648 270 V HN 0.593 nan 8.190 nan 0.000 0.447 271 A N 0.147 123.037 122.820 0.116 0.000 1.877 271 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 271 A C 2.113 179.740 177.584 0.072 0.000 1.186 271 A CA 2.092 54.179 52.037 0.085 0.000 0.620 271 A CB -0.668 18.389 19.000 0.095 0.000 0.822 271 A HN 0.610 nan 8.150 nan 0.000 0.443 272 N N -1.853 116.887 118.700 0.066 0.000 2.216 272 N HA -0.118 4.620 4.740 -0.003 0.000 0.183 272 N C 1.681 177.224 175.510 0.056 0.000 1.017 272 N CA 1.263 54.339 53.050 0.043 0.000 0.861 272 N CB -0.318 38.178 38.487 0.014 0.000 0.986 272 N HN 0.736 nan 8.380 nan 0.000 0.428 273 Y N 1.619 121.821 120.300 -0.162 0.000 2.145 273 Y HA -0.210 4.338 4.550 -0.004 0.000 0.286 273 Y C 2.416 178.275 175.900 -0.069 0.000 1.145 273 Y CA 0.728 58.731 58.100 -0.161 0.000 1.148 273 Y CB 0.092 38.338 38.460 -0.357 0.000 0.981 273 Y HN -0.203 nan 8.280 nan 0.000 0.507 274 V N 0.785 120.761 119.914 0.104 0.000 2.287 274 V HA -0.354 3.764 4.120 -0.003 0.000 0.248 274 V C 2.304 178.402 176.094 0.007 0.000 1.053 274 V CA 2.236 64.530 62.300 -0.010 0.000 1.027 274 V CB -0.641 31.162 31.823 -0.032 0.000 0.646 274 V HN 0.337 nan 8.190 nan 0.000 0.447 275 K N -0.740 119.694 120.400 0.057 0.000 2.063 275 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 275 K C 2.185 178.843 176.600 0.096 0.000 1.048 275 K CA 2.009 58.334 56.287 0.063 0.000 0.928 275 K CB -0.300 32.248 32.500 0.080 0.000 0.713 275 K HN 0.388 nan 8.250 nan 0.000 0.442 276 F N 1.464 121.388 119.950 -0.042 0.000 2.075 276 F HA -0.201 4.324 4.527 -0.003 0.000 0.297 276 F C 1.969 177.703 175.800 -0.111 0.000 1.113 276 F CA 1.201 59.156 58.000 -0.074 0.000 1.218 276 F CB -0.619 38.314 39.000 -0.111 0.000 0.984 276 F HN -0.210 nan 8.300 nan 0.000 0.472 277 V N 0.783 120.540 119.914 -0.262 0.000 2.343 277 V HA -0.320 3.798 4.120 -0.003 0.000 0.247 277 V C 2.408 178.206 176.094 -0.492 0.000 1.051 277 V CA 2.238 64.160 62.300 -0.630 0.000 1.036 277 V CB -0.740 30.689 31.823 -0.658 0.000 0.654 277 V HN 0.280 nan 8.190 nan 0.000 0.451 278 K N -0.235 120.012 120.400 -0.254 0.000 2.063 278 K HA -0.258 4.060 4.320 -0.003 0.000 0.208 278 K C 2.272 178.854 176.600 -0.030 0.000 1.048 278 K CA 1.851 58.074 56.287 -0.107 0.000 0.928 278 K CB -0.258 32.206 32.500 -0.061 0.000 0.713 278 K HN 0.575 nan 8.250 nan 0.000 0.442 279 Q N 0.687 120.453 119.800 -0.057 0.000 2.050 279 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 279 Q C 2.272 178.255 176.000 -0.028 0.000 0.980 279 Q CA 1.205 56.999 55.803 -0.014 0.000 0.840 279 Q CB -0.195 28.563 28.738 0.033 0.000 0.898 279 Q HN 0.285 nan 8.270 nan 0.000 0.424 280 L N -0.160 120.978 121.223 -0.142 0.000 2.042 280 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 280 L C 2.554 179.523 176.870 0.165 0.000 1.076 280 L CA 1.618 56.441 54.840 -0.029 0.000 0.749 280 L CB -0.530 41.466 42.059 -0.104 0.000 0.893 280 L HN 0.352 nan 8.230 nan 0.000 0.432 281 H N -0.027 119.113 119.070 0.116 0.000 2.387 281 H HA -0.152 4.402 4.556 -0.003 0.000 0.299 281 H C 2.402 177.766 175.328 0.059 0.000 1.090 281 H CA 1.605 57.753 56.048 0.167 0.000 1.332 281 H CB 0.048 29.877 29.762 0.112 0.000 1.386 281 H HN 0.356 nan 8.280 nan 0.000 0.516 282 S N -0.541 115.138 115.700 -0.035 0.000 2.423 282 S HA -0.105 4.363 4.470 -0.003 0.000 0.231 282 S C 1.590 176.135 174.600 -0.091 0.000 1.014 282 S CA 1.093 59.237 58.200 -0.093 0.000 0.965 282 S CB -0.063 63.135 63.200 -0.005 0.000 0.785 282 S HN 0.514 nan 8.310 nan 0.000 0.495 283 N N 1.806 120.481 118.700 -0.042 0.000 2.325 283 N HA 0.125 4.863 4.740 -0.003 0.000 0.182 283 N C -0.180 175.304 175.510 -0.044 0.000 1.088 283 N CA 0.284 53.322 53.050 -0.020 0.000 0.879 283 N CB -0.042 38.471 38.487 0.044 0.000 0.983 283 N HN 0.470 nan 8.380 nan 0.000 0.471 284 N N 0.327 118.980 118.700 -0.078 0.000 2.710 284 N HA 0.278 5.016 4.740 -0.003 0.000 0.244 284 N C 0.093 175.511 175.510 -0.153 0.000 1.321 284 N CA -0.257 52.735 53.050 -0.098 0.000 0.758 284 N CB 0.761 39.201 38.487 -0.078 0.000 1.284 284 N HN -0.073 nan 8.380 nan 0.000 0.530 285 A N 2.400 125.096 122.820 -0.208 0.000 2.024 285 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 285 A C 2.042 179.577 177.584 -0.081 0.000 1.164 285 A CA 1.519 53.398 52.037 -0.263 0.000 0.643 285 A CB -0.304 18.579 19.000 -0.195 0.000 0.806 285 A HN 0.739 nan 8.150 nan 0.000 0.451 286 R N -0.317 120.130 120.500 -0.089 0.000 2.148 286 R HA 0.263 4.601 4.340 -0.003 0.000 0.223 286 R C 0.996 177.214 176.300 -0.137 0.000 1.088 286 R CA 0.759 56.808 56.100 -0.085 0.000 0.985 286 R CB -0.697 29.548 30.300 -0.091 0.000 0.880 286 R HN 0.298 nan 8.270 nan 0.000 0.451 287 A N 2.243 124.941 122.820 -0.204 0.000 2.546 287 A HA 0.024 4.342 4.320 -0.003 0.000 0.243 287 A C -0.501 176.770 177.584 -0.520 0.000 1.063 287 A CA 0.139 51.916 52.037 -0.434 0.000 0.757 287 A CB 0.155 18.788 19.000 -0.613 0.000 0.991 287 A HN 0.494 nan 8.150 nan 0.000 0.503 288 Q N 0.947 120.430 119.800 -0.528 0.000 2.312 288 Q HA 0.576 4.914 4.340 -0.003 0.000 0.263 288 Q C -1.573 174.147 176.000 -0.467 0.000 0.995 288 Q CA -0.174 55.401 55.803 -0.380 0.000 0.853 288 Q CB 1.948 30.546 28.738 -0.233 0.000 1.300 288 Q HN 0.667 nan 8.270 nan 0.000 0.448 289 F N 1.922 121.826 119.950 -0.077 0.000 2.443 289 F HA 0.528 5.054 4.527 -0.002 0.000 0.335 289 F C 0.066 175.836 175.800 -0.050 0.000 1.104 289 F CA -0.722 57.239 58.000 -0.065 0.000 1.013 289 F CB 1.166 40.128 39.000 -0.064 0.000 1.136 289 F HN 0.297 nan 8.300 nan 0.000 0.470 290 I N 4.582 125.232 120.570 0.133 0.000 2.439 290 I HA 0.299 4.467 4.170 -0.003 0.000 0.285 290 I C -1.080 175.111 176.117 0.123 0.000 1.021 290 I CA -0.515 60.825 61.300 0.068 0.000 1.091 290 I CB 1.559 39.547 38.000 -0.020 0.000 1.242 290 I HN 0.345 nan 8.210 nan 0.000 0.439 291 L N 6.986 128.269 121.223 0.100 0.000 2.262 291 L HA 0.553 4.891 4.340 -0.003 0.000 0.288 291 L C -0.328 176.632 176.870 0.150 0.000 1.035 291 L CA -0.193 54.739 54.840 0.154 0.000 0.820 291 L CB 1.229 43.307 42.059 0.032 0.000 1.204 291 L HN 0.623 nan 8.230 nan 0.000 0.424 292 M N 5.388 125.129 119.600 0.235 0.000 2.181 292 M HA 0.463 4.941 4.480 -0.003 0.000 0.323 292 M C -1.327 175.158 176.300 0.310 0.000 1.004 292 M CA -0.099 55.346 55.300 0.242 0.000 0.941 292 M CB 1.122 33.879 32.600 0.262 0.000 1.579 292 M HN 0.598 nan 8.290 nan 0.000 0.427 293 N N 1.531 120.312 118.700 0.135 0.000 2.732 293 N HA 0.416 5.154 4.740 -0.003 0.000 0.259 293 N C -1.310 173.749 175.510 -0.752 0.000 1.402 293 N CA -0.581 52.443 53.050 -0.043 0.000 0.829 293 N CB 2.132 40.654 38.487 0.060 0.000 1.495 293 N HN 0.755 nan 8.380 nan 0.000 0.511 294 S N -0.646 114.569 115.700 -0.810 0.000 2.645 294 S HA 0.155 4.623 4.470 -0.003 0.000 0.266 294 S C 0.345 174.708 174.600 -0.396 0.000 1.258 294 S CA -0.319 57.299 58.200 -0.970 0.000 0.990 294 S CB 0.697 63.725 63.200 -0.287 0.000 0.967 294 S HN 0.628 nan 8.310 nan 0.000 0.556 295 D N -0.370 119.880 120.400 -0.251 0.000 2.370 295 D HA 0.130 4.768 4.640 -0.003 0.000 0.230 295 D C 0.329 176.590 176.300 -0.067 0.000 1.143 295 D CA -0.137 53.791 54.000 -0.119 0.000 0.834 295 D CB -0.119 40.642 40.800 -0.065 0.000 0.944 295 D HN 0.351 nan 8.370 nan 0.000 0.504 296 Q N -0.215 119.551 119.800 -0.058 0.000 2.364 296 Q HA 0.326 4.663 4.340 -0.003 0.000 0.204 296 Q C 0.449 176.421 176.000 -0.046 0.000 1.002 296 Q CA -0.644 55.136 55.803 -0.037 0.000 1.012 296 Q CB 0.676 29.399 28.738 -0.026 0.000 1.188 296 Q HN 0.140 nan 8.270 nan 0.000 0.522 297 S N 1.350 117.025 115.700 -0.043 0.000 3.614 297 S HA -0.176 4.292 4.470 -0.003 0.000 0.360 297 S C -0.201 174.360 174.600 -0.065 0.000 1.023 297 S CA 0.817 58.991 58.200 -0.043 0.000 1.114 297 S CB -1.292 61.898 63.200 -0.016 0.000 0.907 297 S HN 0.694 nan 8.310 nan 0.000 0.470 298 N N -1.146 117.516 118.700 -0.063 0.000 2.708 298 N HA -0.241 4.496 4.740 -0.003 0.000 0.251 298 N C 0.891 176.351 175.510 -0.084 0.000 1.123 298 N CA 2.131 55.142 53.050 -0.066 0.000 0.739 298 N CB -1.691 36.760 38.487 -0.061 0.000 1.113 298 N HN 1.635 nan 8.380 nan 0.000 0.561 299 G N -0.658 108.085 108.800 -0.094 0.000 2.176 299 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.253 299 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.253 299 G C 0.618 175.415 174.900 -0.171 0.000 0.979 299 G CA 0.988 46.019 45.100 -0.115 0.000 0.641 299 G HN 0.619 nan 8.290 nan 0.000 0.530 300 E N 0.057 120.136 120.200 -0.202 0.000 2.077 300 E HA -0.077 4.270 4.350 -0.003 0.000 0.193 300 E C 2.510 178.816 176.600 -0.490 0.000 0.989 300 E CA 1.317 57.506 56.400 -0.351 0.000 0.800 300 E CB -0.172 29.331 29.700 -0.328 0.000 0.746 300 E HN 0.704 nan 8.360 nan 0.000 0.452 301 I N 1.035 121.419 120.570 -0.309 0.000 2.163 301 I HA -0.229 3.939 4.170 -0.003 0.000 0.240 301 I C 2.665 178.694 176.117 -0.146 0.000 1.081 301 I CA 1.083 62.260 61.300 -0.205 0.000 1.353 301 I CB -0.434 37.574 38.000 0.014 0.000 1.054 301 I HN 0.159 nan 8.210 nan 0.000 0.407 302 A N 0.419 123.166 122.820 -0.122 0.000 1.917 302 A HA -0.311 4.007 4.320 -0.003 0.000 0.219 302 A C 2.312 179.829 177.584 -0.112 0.000 1.182 302 A CA 2.288 54.269 52.037 -0.093 0.000 0.633 302 A CB -0.796 18.143 19.000 -0.100 0.000 0.819 302 A HN 0.542 nan 8.150 nan 0.000 0.448 303 E N -0.828 119.265 120.200 -0.178 0.000 2.077 303 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 303 E C 2.085 178.570 176.600 -0.191 0.000 0.989 303 E CA 1.412 57.697 56.400 -0.191 0.000 0.800 303 E CB -0.094 29.461 29.700 -0.241 0.000 0.746 303 E HN 0.574 nan 8.360 nan 0.000 0.452 304 Q N 0.013 119.656 119.800 -0.262 0.000 2.119 304 Q HA -0.089 4.249 4.340 -0.003 0.000 0.201 304 Q C 2.415 178.470 176.000 0.091 0.000 0.972 304 Q CA 1.042 56.763 55.803 -0.136 0.000 0.847 304 Q CB -0.417 28.166 28.738 -0.258 0.000 0.903 304 Q HN 0.272 nan 8.270 nan 0.000 0.433 305 V N 0.853 120.831 119.914 0.107 0.000 2.407 305 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 305 V C 2.307 178.378 176.094 -0.038 0.000 1.055 305 V CA 1.855 64.200 62.300 0.074 0.000 1.049 305 V CB -1.277 30.613 31.823 0.112 0.000 0.662 305 V HN 0.439 nan 8.190 nan 0.000 0.455 306 G N -0.074 108.700 108.800 -0.045 0.000 2.442 306 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.219 306 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.219 306 G C 1.665 176.531 174.900 -0.056 0.000 1.141 306 G CA 0.874 45.940 45.100 -0.056 0.000 0.763 306 G HN 0.496 nan 8.290 nan 0.000 0.554 307 K N -0.096 120.275 120.400 -0.048 0.000 2.097 307 K HA 0.045 4.363 4.320 -0.003 0.000 0.205 307 K C 2.573 179.147 176.600 -0.043 0.000 1.050 307 K CA 0.821 57.087 56.287 -0.035 0.000 0.938 307 K CB -0.221 32.269 32.500 -0.017 0.000 0.718 307 K HN 0.207 nan 8.250 nan 0.000 0.442 308 V N 1.183 121.059 119.914 -0.062 0.000 2.261 308 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 308 V C 2.290 178.278 176.094 -0.176 0.000 1.047 308 V CA 1.596 63.806 62.300 -0.150 0.000 1.015 308 V CB -0.388 31.236 31.823 -0.332 0.000 0.642 308 V HN 0.076 nan 8.190 nan 0.000 0.446 309 V N 0.321 120.137 119.914 -0.163 0.000 2.332 309 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 309 V C 2.705 178.746 176.094 -0.089 0.000 1.055 309 V CA 2.100 64.321 62.300 -0.131 0.000 1.038 309 V CB -1.208 30.560 31.823 -0.092 0.000 0.651 309 V HN 0.568 nan 8.190 nan 0.000 0.450 310 A N -0.373 122.407 122.820 -0.067 0.000 1.902 310 A HA -0.318 4.000 4.320 -0.003 0.000 0.217 310 A C 2.273 179.828 177.584 -0.048 0.000 1.181 310 A CA 2.191 54.202 52.037 -0.044 0.000 0.623 310 A CB -0.556 18.424 19.000 -0.034 0.000 0.818 310 A HN 0.647 nan 8.150 nan 0.000 0.443 311 Q N -0.311 119.453 119.800 -0.059 0.000 2.084 311 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 311 Q C 1.939 177.886 176.000 -0.089 0.000 0.978 311 Q CA 1.601 57.369 55.803 -0.058 0.000 0.844 311 Q CB -0.331 28.380 28.738 -0.046 0.000 0.898 311 Q HN 0.623 nan 8.270 nan 0.000 0.426 312 L N 0.515 121.663 121.223 -0.124 0.000 1.989 312 L HA -0.241 4.097 4.340 -0.003 0.000 0.211 312 L C 2.612 179.367 176.870 -0.193 0.000 1.071 312 L CA 1.868 56.604 54.840 -0.173 0.000 0.749 312 L CB -0.380 41.551 42.059 -0.213 0.000 0.890 312 L HN 0.204 nan 8.230 nan 0.000 0.431 313 K N -0.346 119.974 120.400 -0.133 0.000 2.057 313 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 313 K C 2.099 178.659 176.600 -0.067 0.000 1.049 313 K CA 1.296 57.532 56.287 -0.085 0.000 0.931 313 K CB -0.570 31.975 32.500 0.075 0.000 0.714 313 K HN 0.428 nan 8.250 nan 0.000 0.440 314 G N 0.684 109.463 108.800 -0.036 0.000 2.450 314 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.220 314 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.220 314 G C 1.384 176.256 174.900 -0.046 0.000 1.130 314 G CA 0.958 46.049 45.100 -0.015 0.000 0.760 314 G HN 0.439 nan 8.290 nan 0.000 0.557 315 G N -0.863 107.877 108.800 -0.100 0.000 2.985 315 G HA2 0.384 4.342 3.960 -0.003 0.000 0.209 315 G HA3 0.384 4.342 3.960 -0.003 0.000 0.209 315 G C 1.140 175.938 174.900 -0.169 0.000 1.165 315 G CA 0.516 45.551 45.100 -0.108 0.000 0.776 315 G HN 1.412 nan 8.290 nan 0.000 0.541 316 G N -0.689 107.923 108.800 -0.313 0.000 2.163 316 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.213 316 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.213 316 G C 0.202 174.665 174.900 -0.727 0.000 0.991 316 G CA 0.073 44.880 45.100 -0.489 0.000 0.653 316 G HN 0.632 nan 8.290 nan 0.000 0.518 317 L N 1.871 122.711 121.223 -0.639 0.000 2.314 317 L HA 0.552 4.890 4.340 -0.003 0.000 0.275 317 L C 1.393 178.004 176.870 -0.431 0.000 1.068 317 L CA -1.009 53.516 54.840 -0.526 0.000 0.894 317 L CB 0.092 41.881 42.059 -0.449 0.000 1.275 317 L HN 0.227 nan 8.230 nan 0.000 0.432 318 H N 2.580 121.586 119.070 -0.106 0.000 2.562 318 H HA 0.019 4.573 4.556 -0.004 0.000 0.267 318 H C 0.638 175.942 175.328 -0.040 0.000 0.959 318 H CA 0.128 56.137 56.048 -0.065 0.000 1.204 318 H CB 0.424 30.158 29.762 -0.048 0.000 1.430 318 H HN 0.667 nan 8.280 nan 0.000 0.545 319 Q N 1.707 121.541 119.800 0.056 0.000 3.179 319 Q HA 0.209 4.547 4.340 -0.003 0.000 0.328 319 Q C -0.271 175.799 176.000 0.116 0.000 1.336 319 Q CA -0.044 55.801 55.803 0.069 0.000 0.939 319 Q CB -0.247 28.523 28.738 0.054 0.000 1.658 319 Q HN 0.089 nan 8.270 nan 0.000 0.486 320 V N 1.071 121.031 119.914 0.076 0.000 2.808 320 V HA 0.535 4.652 4.120 -0.003 0.000 0.308 320 V C -1.403 174.716 176.094 0.042 0.000 1.099 320 V CA -0.465 61.881 62.300 0.076 0.000 0.920 320 V CB 2.185 34.003 31.823 -0.008 0.000 1.014 320 V HN 0.703 nan 8.190 nan 0.000 0.425 321 E N 4.462 124.691 120.200 0.048 0.000 2.429 321 E HA 0.509 4.857 4.350 -0.003 0.000 0.276 321 E C -1.475 175.128 176.600 0.005 0.000 0.953 321 E CA -0.980 55.439 56.400 0.033 0.000 0.787 321 E CB 2.586 32.333 29.700 0.080 0.000 1.307 321 E HN 0.654 nan 8.360 nan 0.000 0.458 322 Q N 1.524 121.320 119.800 -0.007 0.000 2.274 322 Q HA 0.536 4.874 4.340 -0.003 0.000 0.260 322 Q C -1.267 174.714 176.000 -0.031 0.000 0.974 322 Q CA -0.703 55.091 55.803 -0.015 0.000 0.876 322 Q CB 1.390 30.117 28.738 -0.019 0.000 1.297 322 Q HN 0.587 nan 8.270 nan 0.000 0.446 323 I N 3.567 124.122 120.570 -0.024 0.000 2.436 323 I HA 0.343 4.511 4.170 -0.003 0.000 0.289 323 I C -0.990 175.134 176.117 0.013 0.000 1.010 323 I CA -1.046 60.240 61.300 -0.023 0.000 1.098 323 I CB 2.101 40.068 38.000 -0.055 0.000 1.266 323 I HN 0.384 nan 8.210 nan 0.000 0.434 324 V N 6.851 126.759 119.914 -0.010 0.000 2.357 324 V HA 0.360 4.478 4.120 -0.003 0.000 0.284 324 V C -0.286 175.788 176.094 -0.032 0.000 1.018 324 V CA -0.631 61.620 62.300 -0.081 0.000 0.841 324 V CB 0.943 32.715 31.823 -0.085 0.000 0.991 324 V HN 0.490 nan 8.190 nan 0.000 0.437 325 F N 3.171 123.120 119.950 -0.003 0.000 2.399 325 F HA 0.896 5.421 4.527 -0.003 0.000 0.328 325 F C -0.114 175.685 175.800 -0.002 0.000 1.084 325 F CA -1.038 56.945 58.000 -0.029 0.000 1.053 325 F CB 0.920 39.868 39.000 -0.085 0.000 1.209 325 F HN 0.300 nan 8.300 nan 0.000 0.502 326 K N 0.373 120.909 120.400 0.226 0.000 2.512 326 K HA 0.604 4.922 4.320 -0.003 0.000 0.263 326 K C -0.121 176.549 176.600 0.117 0.000 0.966 326 K CA -0.894 55.475 56.287 0.137 0.000 0.851 326 K CB 2.006 34.547 32.500 0.068 0.000 1.395 326 K HN 1.101 nan 8.250 nan 0.000 0.440 327 G N 1.043 109.905 108.800 0.104 0.000 2.182 327 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.248 327 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.248 327 G C -0.521 174.380 174.900 0.002 0.000 1.042 327 G CA -0.255 44.881 45.100 0.060 0.000 0.775 327 G HN 0.172 nan 8.290 nan 0.000 0.501 328 L N 0.466 121.658 121.223 -0.053 0.000 2.421 328 L HA 0.513 4.851 4.340 -0.003 0.000 0.263 328 L C 1.510 178.282 176.870 -0.162 0.000 1.122 328 L CA 0.428 55.097 54.840 -0.286 0.000 0.804 328 L CB 1.111 42.674 42.059 -0.828 0.000 1.150 328 L HN 0.330 nan 8.230 nan 0.000 0.457 329 D N -0.938 119.366 120.400 -0.160 0.000 2.354 329 D HA -0.105 4.533 4.640 -0.003 0.000 0.209 329 D C 0.265 176.644 176.300 0.131 0.000 1.015 329 D CA -0.028 53.982 54.000 0.017 0.000 0.867 329 D CB -0.376 40.419 40.800 -0.008 0.000 0.933 329 D HN 0.366 nan 8.370 nan 0.000 0.520 330 Y N 0.628 120.954 120.300 0.043 0.000 3.152 330 Y HA -0.271 4.277 4.550 -0.003 0.000 0.212 330 Y C 1.354 177.215 175.900 -0.064 0.000 1.198 330 Y CA 0.550 58.689 58.100 0.065 0.000 1.220 330 Y CB -2.688 35.914 38.460 0.237 0.000 1.326 330 Y HN 0.271 nan 8.280 nan 0.000 0.562 331 S N -1.697 113.983 115.700 -0.033 0.000 2.593 331 S HA 0.348 4.816 4.470 -0.003 0.000 0.217 331 S C 1.298 175.819 174.600 -0.131 0.000 0.966 331 S CA -0.001 58.100 58.200 -0.166 0.000 0.914 331 S CB 0.193 63.312 63.200 -0.135 0.000 0.776 331 S HN 0.621 nan 8.310 nan 0.000 0.523 332 G N 0.355 109.141 108.800 -0.024 0.000 2.588 332 G HA2 0.360 4.318 3.960 -0.003 0.000 0.278 332 G HA3 0.360 4.318 3.960 -0.003 0.000 0.278 332 G C -0.145 174.765 174.900 0.018 0.000 1.307 332 G CA -0.669 44.435 45.100 0.008 0.000 1.016 332 G HN 0.472 nan 8.290 nan 0.000 0.503 333 c N 0.172 118.756 118.600 -0.028 0.000 2.538 333 c HA 0.144 4.712 4.570 -0.003 0.000 0.408 333 c C 0.970 175.133 174.090 0.121 0.000 1.421 333 c CA 0.587 56.809 56.329 -0.178 0.000 1.642 333 c CB -1.977 40.255 42.510 -0.463 0.000 2.553 333 c HN 0.955 nan 8.230 nan 0.000 0.604 334 H N 0.316 119.555 119.070 0.281 0.000 2.692 334 H HA -0.202 4.351 4.556 -0.003 0.000 0.316 334 H C -0.065 175.614 175.328 0.585 0.000 1.176 334 H CA 0.525 56.831 56.048 0.430 0.000 1.142 334 H CB -1.946 28.084 29.762 0.445 0.000 1.475 334 H HN 0.964 nan 8.280 nan 0.000 0.423 335 W N -1.701 119.803 121.300 0.339 0.000 5.361 335 W HA -0.203 4.455 4.660 -0.003 0.000 0.385 335 W C 0.260 176.941 176.519 0.271 0.000 1.458 335 W CA 1.141 58.630 57.345 0.240 0.000 0.922 335 W CB -2.387 27.127 29.460 0.090 0.000 2.606 335 W HN 0.521 nan 8.180 nan 0.000 1.450 336 H N -0.753 118.560 119.070 0.405 0.000 2.544 336 H HA 0.452 5.006 4.556 -0.004 0.000 0.342 336 H C -1.720 173.783 175.328 0.292 0.000 1.185 336 H CA -2.093 54.223 56.048 0.447 0.000 1.264 336 H CB 0.246 30.272 29.762 0.439 0.000 1.607 336 H HN -0.394 nan 8.280 nan 0.000 0.550 337 P HA -0.060 nan 4.420 nan 0.000 0.263 337 P C -0.456 176.845 177.300 0.002 0.000 1.175 337 P CA 0.209 63.247 63.100 -0.103 0.000 0.761 337 P CB 0.445 32.020 31.700 -0.208 0.000 0.794 338 S N 2.498 118.155 115.700 -0.072 0.000 2.655 338 S HA 0.439 4.907 4.470 -0.003 0.000 0.265 338 S C 1.531 176.095 174.600 -0.060 0.000 1.240 338 S CA -0.037 58.132 58.200 -0.052 0.000 0.986 338 S CB 0.590 63.747 63.200 -0.072 0.000 0.985 338 S HN 0.437 nan 8.310 nan 0.000 0.562 339 A N 1.197 123.984 122.820 -0.054 0.000 1.940 339 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 339 A C 2.044 179.591 177.584 -0.062 0.000 1.176 339 A CA 2.019 54.023 52.037 -0.056 0.000 0.631 339 A CB -1.652 17.314 19.000 -0.057 0.000 0.814 339 A HN 0.918 nan 8.150 nan 0.000 0.446 340 N N 0.108 118.768 118.700 -0.067 0.000 2.043 340 N HA -0.168 4.570 4.740 -0.003 0.000 0.193 340 N C 1.279 176.733 175.510 -0.093 0.000 1.037 340 N CA 1.775 54.782 53.050 -0.071 0.000 0.851 340 N CB -0.211 38.236 38.487 -0.067 0.000 1.027 340 N HN 0.428 nan 8.380 nan 0.000 0.422 341 D N 0.523 120.845 120.400 -0.130 0.000 2.133 341 D HA -0.165 4.473 4.640 -0.003 0.000 0.195 341 D C 1.260 177.464 176.300 -0.160 0.000 0.997 341 D CA 1.027 54.910 54.000 -0.195 0.000 0.840 341 D CB -0.468 40.150 40.800 -0.302 0.000 0.947 341 D HN 0.316 nan 8.370 nan 0.000 0.452 342 D N 0.212 120.561 120.400 -0.085 0.000 2.092 342 D HA -0.163 4.475 4.640 -0.003 0.000 0.193 342 D C 2.072 178.371 176.300 -0.001 0.000 0.994 342 D CA 0.949 54.953 54.000 0.006 0.000 0.828 342 D CB -0.286 40.513 40.800 -0.002 0.000 0.963 342 D HN 0.121 nan 8.370 nan 0.000 0.450 343 Q N 0.556 120.334 119.800 -0.037 0.000 2.096 343 Q HA -0.095 4.243 4.340 -0.003 0.000 0.204 343 Q C 2.318 178.294 176.000 -0.040 0.000 0.982 343 Q CA 1.065 56.847 55.803 -0.034 0.000 0.850 343 Q CB -0.416 28.297 28.738 -0.042 0.000 0.901 343 Q HN 0.321 nan 8.270 nan 0.000 0.422 344 L N -0.626 120.556 121.223 -0.068 0.000 2.046 344 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 344 L C 2.314 179.128 176.870 -0.093 0.000 1.077 344 L CA 1.003 55.797 54.840 -0.075 0.000 0.747 344 L CB -0.531 41.471 42.059 -0.095 0.000 0.896 344 L HN 0.257 nan 8.230 nan 0.000 0.432 345 L N -0.400 120.726 121.223 -0.161 0.000 2.093 345 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 345 L C 2.902 179.707 176.870 -0.109 0.000 1.085 345 L CA 0.970 55.652 54.840 -0.262 0.000 0.755 345 L CB -0.726 40.980 42.059 -0.588 0.000 0.904 345 L HN 0.226 nan 8.230 nan 0.000 0.435 346 A N 0.539 123.366 122.820 0.011 0.000 1.877 346 A HA -0.219 4.099 4.320 -0.003 0.000 0.216 346 A C 2.059 179.693 177.584 0.083 0.000 1.186 346 A CA 1.969 54.062 52.037 0.093 0.000 0.620 346 A CB -0.582 18.460 19.000 0.069 0.000 0.822 346 A HN 0.435 nan 8.150 nan 0.000 0.443 347 N N -0.157 118.564 118.700 0.035 0.000 2.166 347 N HA -0.131 4.607 4.740 -0.003 0.000 0.186 347 N C 1.495 177.045 175.510 0.066 0.000 1.019 347 N CA 1.250 54.324 53.050 0.040 0.000 0.856 347 N CB -0.599 37.895 38.487 0.011 0.000 0.993 347 N HN 0.344 nan 8.380 nan 0.000 0.426 348 L N 1.139 122.389 121.223 0.045 0.000 2.012 348 L HA -0.061 4.277 4.340 -0.003 0.000 0.210 348 L C 2.169 179.114 176.870 0.125 0.000 1.073 348 L CA 1.288 56.165 54.840 0.062 0.000 0.748 348 L CB -0.746 41.319 42.059 0.010 0.000 0.891 348 L HN 0.137 nan 8.230 nan 0.000 0.431 349 L N -1.515 119.790 121.223 0.136 0.000 2.027 349 L HA -0.239 4.099 4.340 -0.003 0.000 0.206 349 L C 2.430 179.506 176.870 0.344 0.000 1.074 349 L CA 1.289 56.265 54.840 0.226 0.000 0.745 349 L CB -0.408 41.819 42.059 0.279 0.000 0.898 349 L HN 0.232 nan 8.230 nan 0.000 0.433 350 I N -0.517 120.257 120.570 0.341 0.000 2.127 350 I HA -0.331 3.837 4.170 -0.003 0.000 0.241 350 I C 2.501 178.840 176.117 0.370 0.000 1.075 350 I CA 1.812 63.363 61.300 0.418 0.000 1.334 350 I CB -0.600 37.490 38.000 0.149 0.000 1.040 350 I HN 0.270 nan 8.210 nan 0.000 0.405 351 T N -1.241 113.448 114.554 0.225 0.000 2.746 351 T HA -0.284 4.064 4.350 -0.003 0.000 0.267 351 T C 1.842 176.653 174.700 0.185 0.000 1.039 351 T CA 1.924 64.128 62.100 0.173 0.000 1.142 351 T CB -0.516 68.423 68.868 0.118 0.000 0.866 351 T HN 0.453 nan 8.240 nan 0.000 0.444 352 H N 0.978 120.119 119.070 0.118 0.000 2.290 352 H HA 0.051 4.604 4.556 -0.004 0.000 0.298 352 H C 1.999 177.362 175.328 0.059 0.000 1.087 352 H CA 1.420 57.512 56.048 0.074 0.000 1.291 352 H CB -0.438 29.361 29.762 0.061 0.000 1.369 352 H HN 0.234 nan 8.280 nan 0.000 0.492 353 L N -0.040 121.298 121.223 0.192 0.000 2.201 353 L HA -0.139 4.198 4.340 -0.003 0.000 0.212 353 L C 2.474 179.372 176.870 0.046 0.000 1.105 353 L CA 1.027 55.867 54.840 0.000 0.000 0.775 353 L CB -0.350 41.627 42.059 -0.136 0.000 0.913 353 L HN 0.430 nan 8.230 nan 0.000 0.440 354 Q N -0.480 119.488 119.800 0.280 0.000 2.224 354 Q HA -0.182 4.156 4.340 -0.003 0.000 0.203 354 Q C 1.751 177.806 176.000 0.093 0.000 0.970 354 Q CA 0.918 56.883 55.803 0.270 0.000 0.865 354 Q CB 0.128 29.018 28.738 0.253 0.000 0.922 354 Q HN 0.431 nan 8.270 nan 0.000 0.445 355 Q N 0.204 120.002 119.800 -0.003 0.000 2.403 355 Q HA 0.082 4.420 4.340 -0.003 0.000 0.203 355 Q C -0.251 175.688 176.000 -0.103 0.000 0.932 355 Q CA 0.507 56.277 55.803 -0.054 0.000 0.945 355 Q CB 0.526 29.214 28.738 -0.084 0.000 1.045 355 Q HN 0.179 nan 8.270 nan 0.000 0.511 356 K N 1.308 121.627 120.400 -0.135 0.000 2.354 356 K HA 0.254 4.572 4.320 -0.003 0.000 0.257 356 K C -0.458 176.060 176.600 -0.137 0.000 1.062 356 K CA -0.324 55.859 56.287 -0.174 0.000 0.971 356 K CB 0.951 33.294 32.500 -0.261 0.000 1.305 356 K HN -0.172 nan 8.250 nan 0.000 0.449 357 K N 0.643 120.990 120.400 -0.088 0.000 2.453 357 K HA -0.018 4.300 4.320 -0.003 0.000 0.280 357 K C 0.952 177.507 176.600 -0.075 0.000 1.045 357 K CA 0.923 57.177 56.287 -0.054 0.000 1.059 357 K CB 0.361 32.841 32.500 -0.034 0.000 0.901 357 K HN 0.850 nan 8.250 nan 0.000 0.475 358 G N 3.341 112.110 108.800 -0.052 0.000 2.160 358 G HA2 -0.293 3.664 3.960 -0.003 0.000 0.251 358 G HA3 -0.293 3.664 3.960 -0.003 0.000 0.251 358 G C 0.668 175.489 174.900 -0.130 0.000 1.008 358 G CA 0.322 45.394 45.100 -0.046 0.000 0.724 358 G HN 0.746 nan 8.290 nan 0.000 0.514 359 I N -1.390 119.010 120.570 -0.283 0.000 2.567 359 I HA -0.013 4.155 4.170 -0.003 0.000 0.257 359 I C 2.068 177.845 176.117 -0.566 0.000 1.184 359 I CA 1.403 62.402 61.300 -0.501 0.000 1.451 359 I CB -0.024 37.535 38.000 -0.734 0.000 1.089 359 I HN 0.463 nan 8.210 nan 0.000 0.441 360 W N 1.113 122.353 121.300 -0.100 0.000 3.290 360 W HA 0.380 5.040 4.660 -0.001 0.000 0.287 360 W C 0.589 177.069 176.519 -0.066 0.000 1.288 360 W CA -0.667 56.625 57.345 -0.090 0.000 1.725 360 W CB -0.283 29.137 29.460 -0.067 0.000 1.103 360 W HN -0.117 nan 8.180 nan 0.000 0.670 361 L N 0.000 121.267 121.223 0.074 0.000 2.949 361 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 361 L CA 0.000 54.862 54.840 0.037 0.000 0.813 361 L CB 0.000 42.061 42.059 0.004 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502