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 3lsn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTAYQASSQ ARVDAAXHTL FTAPSPELAR LYEAXRYSVX NGGKRVRPLL DATA SEQUENCE AYAACEALGG KPEQANGAAC AVELIHAYSL VHDDLPAXDD DDLRRGQPTT DATA SEQUENCE HKAFDEACAI LAGDGLQSLA FSALLDPALS DASAEIRLRX VTTLAQAAGP DATA SEQUENCE AGXVGGQAID LGSVGLKLDQ QALEYXHRHK TGALIEASVI LGALASGRAE DATA SEQUENCE KGELKALQTY AQAIGLAFQV QDDILDVESD TATLXXXXXX XXXXXXPTYP DATA SEQUENCE ALLGLAAAKE YALELRDQAL HALRPFDAAA EPLRELARYI VE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 L N 1.573 122.820 121.223 0.039 0.000 2.141 3 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 3 L C 2.421 179.309 176.870 0.029 0.000 1.094 3 L CA 2.662 57.521 54.840 0.033 0.000 0.763 3 L CB -1.254 40.796 42.059 -0.015 0.000 0.908 3 L HN 0.976 nan 8.230 nan 0.000 0.437 4 T N -0.109 114.456 114.554 0.018 0.000 2.684 4 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 4 T C 1.908 176.617 174.700 0.015 0.000 1.036 4 T CA 1.578 63.683 62.100 0.009 0.000 1.148 4 T CB -0.571 68.308 68.868 0.019 0.000 0.863 4 T HN 0.529 nan 8.240 nan 0.000 0.436 5 A N 0.138 122.977 122.820 0.031 0.000 1.902 5 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 5 A C 2.126 179.723 177.584 0.021 0.000 1.181 5 A CA 1.552 53.602 52.037 0.021 0.000 0.623 5 A CB -1.034 17.984 19.000 0.030 0.000 0.818 5 A HN 0.598 nan 8.150 nan 0.000 0.443 6 Y N -0.110 120.167 120.300 -0.038 0.000 2.242 6 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 6 Y C 2.713 178.592 175.900 -0.035 0.000 1.137 6 Y CA 2.087 60.164 58.100 -0.038 0.000 1.181 6 Y CB -0.074 38.366 38.460 -0.033 0.000 0.989 6 Y HN 0.389 nan 8.280 nan 0.000 0.527 7 Q N 0.558 120.401 119.800 0.073 0.000 2.084 7 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 7 Q C 2.297 178.264 176.000 -0.055 0.000 0.978 7 Q CA 1.713 57.519 55.803 0.005 0.000 0.844 7 Q CB -0.429 28.294 28.738 -0.025 0.000 0.898 7 Q HN 0.575 nan 8.270 nan 0.000 0.426 8 A N 0.653 123.437 122.820 -0.060 0.000 1.902 8 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 8 A C 2.334 179.851 177.584 -0.112 0.000 1.181 8 A CA 2.314 54.311 52.037 -0.067 0.000 0.623 8 A CB -0.786 18.184 19.000 -0.049 0.000 0.818 8 A HN 0.624 nan 8.150 nan 0.000 0.443 9 S N -0.433 115.156 115.700 -0.184 0.000 2.383 9 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 9 S C 2.029 176.444 174.600 -0.308 0.000 1.026 9 S CA 1.501 59.547 58.200 -0.256 0.000 0.981 9 S CB -0.633 62.369 63.200 -0.329 0.000 0.818 9 S HN 0.430 nan 8.310 nan 0.000 0.472 10 S N 1.782 117.290 115.700 -0.321 0.000 2.356 10 S HA -0.156 4.313 4.470 -0.000 0.000 0.223 10 S C 2.075 176.678 174.600 0.006 0.000 1.032 10 S CA 1.358 59.463 58.200 -0.158 0.000 1.005 10 S CB -0.546 62.660 63.200 0.010 0.000 0.867 10 S HN 0.698 nan 8.310 nan 0.000 0.449 11 Q N 0.895 120.685 119.800 -0.016 0.000 2.061 11 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 11 Q C 2.251 178.253 176.000 0.004 0.000 0.984 11 Q CA 1.496 57.306 55.803 0.012 0.000 0.846 11 Q CB -0.353 28.382 28.738 -0.006 0.000 0.902 11 Q HN 0.551 nan 8.270 nan 0.000 0.421 12 A N 0.942 123.737 122.820 -0.041 0.000 1.902 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 12 A C 2.104 179.664 177.584 -0.039 0.000 1.181 12 A CA 1.532 53.544 52.037 -0.042 0.000 0.623 12 A CB -0.609 18.349 19.000 -0.070 0.000 0.818 12 A HN 0.392 nan 8.150 nan 0.000 0.443 13 R N -0.802 119.646 120.500 -0.087 0.000 2.066 13 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 13 R C 2.068 178.401 176.300 0.056 0.000 1.131 13 R CA 1.617 57.658 56.100 -0.099 0.000 0.955 13 R CB -0.461 29.624 30.300 -0.359 0.000 0.851 13 R HN 0.310 nan 8.270 nan 0.000 0.432 14 V N 1.321 121.336 119.914 0.168 0.000 2.427 14 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 14 V C 1.091 177.264 176.094 0.130 0.000 1.051 14 V CA 2.127 64.549 62.300 0.203 0.000 1.048 14 V CB -0.210 31.737 31.823 0.207 0.000 0.666 14 V HN 0.360 nan 8.190 nan 0.000 0.456 15 D N 0.452 120.915 120.400 0.104 0.000 2.117 15 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 15 D C 2.188 178.568 176.300 0.133 0.000 0.982 15 D CA 1.612 55.681 54.000 0.114 0.000 0.828 15 D CB -0.341 40.507 40.800 0.080 0.000 0.967 15 D HN 0.530 nan 8.370 nan 0.000 0.464 16 A N 0.989 123.860 122.820 0.085 0.000 1.898 16 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 16 A C 1.579 179.224 177.584 0.102 0.000 1.181 16 A CA 1.266 53.345 52.037 0.069 0.000 0.620 16 A CB -0.670 18.335 19.000 0.008 0.000 0.819 16 A HN 0.260 nan 8.150 nan 0.000 0.442 20 T N 0.956 115.599 114.554 0.148 0.000 2.833 20 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 20 T C 1.859 176.526 174.700 -0.055 0.000 1.054 20 T CA 1.577 63.716 62.100 0.065 0.000 1.135 20 T CB -0.382 68.518 68.868 0.054 0.000 0.869 20 T HN 0.311 nan 8.240 nan 0.000 0.466 21 L N -0.913 120.192 121.223 -0.197 0.000 2.353 21 L HA 0.106 4.446 4.340 -0.000 0.000 0.220 21 L C 1.292 177.948 176.870 -0.357 0.000 1.133 21 L CA 0.912 55.522 54.840 -0.383 0.000 0.798 21 L CB -0.494 41.145 42.059 -0.700 0.000 0.922 21 L HN 0.214 nan 8.230 nan 0.000 0.445 22 F N -1.245 118.745 119.950 0.067 0.000 2.668 22 F HA 0.163 4.690 4.527 0.001 0.000 0.301 22 F C 0.852 176.729 175.800 0.129 0.000 1.106 22 F CA -0.460 57.630 58.000 0.150 0.000 1.289 22 F CB -0.114 38.899 39.000 0.021 0.000 1.006 22 F HN -0.244 nan 8.300 nan 0.000 0.535 23 T N 1.541 116.166 114.554 0.119 0.000 2.743 23 T HA 0.584 4.934 4.350 -0.000 0.000 0.293 23 T C 0.457 174.939 174.700 -0.363 0.000 0.945 23 T CA -0.459 61.610 62.100 -0.052 0.000 1.030 23 T CB 0.937 69.776 68.868 -0.048 0.000 0.912 23 T HN 0.216 nan 8.240 nan 0.000 0.483 24 A N 5.473 127.955 122.820 -0.562 0.000 2.462 24 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 24 A C -0.848 176.429 177.584 -0.511 0.000 1.076 24 A CA -1.116 50.302 52.037 -1.031 0.000 0.773 24 A CB -0.008 18.653 19.000 -0.564 0.000 1.010 24 A HN 0.577 nan 8.150 nan 0.000 0.493 25 P HA 0.039 nan 4.420 nan 0.000 0.241 25 P C 0.069 177.292 177.300 -0.128 0.000 1.191 25 P CA 1.149 64.127 63.100 -0.202 0.000 0.771 25 P CB 0.031 31.653 31.700 -0.128 0.000 0.929 26 S N -3.079 112.542 115.700 -0.133 0.000 2.565 26 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 26 S C -2.668 171.901 174.600 -0.051 0.000 1.153 26 S CA -1.287 56.873 58.200 -0.067 0.000 0.835 26 S CB 1.652 64.831 63.200 -0.035 0.000 1.122 26 S HN -0.340 nan 8.310 nan 0.000 0.462 27 P HA -0.024 nan 4.420 nan 0.000 0.218 27 P C 0.883 178.190 177.300 0.012 0.000 1.148 27 P CA 1.255 64.351 63.100 -0.006 0.000 0.822 27 P CB 0.003 31.703 31.700 0.000 0.000 0.784 28 E N -0.796 119.411 120.200 0.013 0.000 2.204 28 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 28 E C 1.562 178.192 176.600 0.051 0.000 0.990 28 E CA 0.864 57.281 56.400 0.028 0.000 0.821 28 E CB -0.671 29.044 29.700 0.024 0.000 0.750 28 E HN 0.274 nan 8.360 nan 0.000 0.477 29 L N -0.594 120.661 121.223 0.053 0.000 2.607 29 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 29 L C 1.949 178.920 176.870 0.168 0.000 1.123 29 L CA 0.060 54.975 54.840 0.124 0.000 0.890 29 L CB 0.011 42.148 42.059 0.130 0.000 1.103 29 L HN 0.111 nan 8.230 nan 0.000 0.468 30 A N 0.775 123.647 122.820 0.086 0.000 1.883 30 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 30 A C 2.417 180.091 177.584 0.150 0.000 1.186 30 A CA 1.791 53.884 52.037 0.094 0.000 0.624 30 A CB -0.442 18.591 19.000 0.055 0.000 0.822 30 A HN 0.378 nan 8.150 nan 0.000 0.444 31 R N -0.904 119.675 120.500 0.131 0.000 2.096 31 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 31 R C 2.069 178.413 176.300 0.073 0.000 1.127 31 R CA 1.566 57.751 56.100 0.141 0.000 0.968 31 R CB -0.383 30.002 30.300 0.142 0.000 0.861 31 R HN 0.460 nan 8.270 nan 0.000 0.440 32 L N 0.039 121.312 121.223 0.082 0.000 2.017 32 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 32 L C 1.672 178.518 176.870 -0.040 0.000 1.073 32 L CA 1.793 56.629 54.840 -0.007 0.000 0.745 32 L CB -0.694 41.385 42.059 0.033 0.000 0.894 32 L HN 0.153 nan 8.230 nan 0.000 0.432 33 Y N 0.216 120.514 120.300 -0.004 0.000 2.242 33 Y HA -0.206 4.344 4.550 -0.001 0.000 0.291 33 Y C 2.723 178.610 175.900 -0.022 0.000 1.137 33 Y CA 1.742 59.865 58.100 0.039 0.000 1.181 33 Y CB -0.427 38.081 38.460 0.081 0.000 0.989 33 Y HN 0.418 nan 8.280 nan 0.000 0.527 34 E N 0.616 120.888 120.200 0.119 0.000 2.077 34 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 34 E C 1.286 177.833 176.600 -0.090 0.000 0.989 34 E CA 0.542 56.991 56.400 0.081 0.000 0.800 34 E CB -0.121 29.699 29.700 0.199 0.000 0.746 34 E HN 0.335 nan 8.360 nan 0.000 0.452 38 Y N 2.423 122.598 120.300 -0.209 0.000 2.224 38 Y HA -0.079 4.470 4.550 -0.001 0.000 0.289 38 Y C 2.022 177.867 175.900 -0.091 0.000 1.146 38 Y CA 2.274 60.338 58.100 -0.059 0.000 1.182 38 Y CB 0.123 38.662 38.460 0.132 0.000 0.983 38 Y HN -0.043 nan 8.280 nan 0.000 0.524 39 S N -0.950 114.716 115.700 -0.057 0.000 2.453 39 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 39 S C 0.725 175.226 174.600 -0.164 0.000 1.005 39 S CA 0.636 58.778 58.200 -0.097 0.000 0.949 39 S CB -0.193 62.970 63.200 -0.062 0.000 0.774 39 S HN 0.091 nan 8.310 nan 0.000 0.510 43 G N -0.401 108.363 108.800 -0.061 0.000 2.137 43 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.237 43 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.237 43 G C 0.492 175.379 174.900 -0.022 0.000 1.002 43 G CA 0.262 45.343 45.100 -0.033 0.000 0.702 43 G HN 0.891 nan 8.290 nan 0.000 0.515 44 G N -0.537 108.250 108.800 -0.021 0.000 2.559 44 G HA2 0.407 4.367 3.960 -0.000 0.000 0.235 44 G HA3 0.407 4.367 3.960 -0.000 0.000 0.235 44 G C 0.937 175.838 174.900 0.001 0.000 1.266 44 G CA 0.126 45.224 45.100 -0.004 0.000 0.847 44 G HN 0.196 nan 8.290 nan 0.000 0.583 45 K N 0.647 121.046 120.400 -0.001 0.000 2.366 45 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 45 K C 0.845 177.438 176.600 -0.012 0.000 1.044 45 K CA 0.062 56.344 56.287 -0.009 0.000 0.973 45 K CB 0.019 32.512 32.500 -0.012 0.000 0.767 45 K HN 0.537 nan 8.250 nan 0.000 0.475 46 R N -0.206 120.286 120.500 -0.014 0.000 3.423 46 R HA -0.135 4.205 4.340 -0.000 0.000 0.271 46 R C 1.012 177.294 176.300 -0.029 0.000 1.093 46 R CA 0.483 56.575 56.100 -0.013 0.000 0.730 46 R CB -3.073 27.242 30.300 0.025 0.000 1.190 46 R HN 0.151 nan 8.270 nan 0.000 0.437 47 V N 0.245 120.116 119.914 -0.072 0.000 2.490 47 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 47 V C 2.439 178.499 176.094 -0.057 0.000 1.061 47 V CA 2.414 64.685 62.300 -0.049 0.000 1.064 47 V CB -0.085 31.696 31.823 -0.070 0.000 0.670 47 V HN 0.466 nan 8.190 nan 0.000 0.461 48 R N 0.044 120.464 120.500 -0.134 0.000 2.066 48 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 48 R C 0.038 176.267 176.300 -0.119 0.000 1.131 48 R CA 1.833 57.855 56.100 -0.131 0.000 0.955 48 R CB -1.687 28.500 30.300 -0.188 0.000 0.851 48 R HN 0.459 nan 8.270 nan 0.000 0.432 49 P HA -0.206 nan 4.420 nan 0.000 0.216 49 P C 1.352 178.578 177.300 -0.124 0.000 1.153 49 P CA 1.146 64.112 63.100 -0.223 0.000 0.858 49 P CB -0.008 31.638 31.700 -0.090 0.000 0.789 50 L N -1.151 120.115 121.223 0.072 0.000 2.013 50 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 50 L C 2.231 179.220 176.870 0.198 0.000 1.073 50 L CA 1.715 56.691 54.840 0.227 0.000 0.753 50 L CB -0.759 41.412 42.059 0.187 0.000 0.890 50 L HN -0.080 nan 8.230 nan 0.000 0.432 51 L N -0.458 120.813 121.223 0.080 0.000 2.046 51 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 51 L C 2.827 179.699 176.870 0.002 0.000 1.077 51 L CA 1.235 56.110 54.840 0.058 0.000 0.747 51 L CB -0.796 41.297 42.059 0.058 0.000 0.896 51 L HN 0.380 nan 8.230 nan 0.000 0.432 52 A N -0.716 122.053 122.820 -0.085 0.000 1.877 52 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 52 A C 2.053 179.591 177.584 -0.076 0.000 1.186 52 A CA 1.510 53.458 52.037 -0.148 0.000 0.620 52 A CB -0.858 17.966 19.000 -0.294 0.000 0.822 52 A HN 0.343 nan 8.150 nan 0.000 0.443 53 Y N -0.067 120.259 120.300 0.044 0.000 2.181 53 Y HA -0.066 4.484 4.550 -0.000 0.000 0.288 53 Y C 2.931 178.901 175.900 0.117 0.000 1.146 53 Y CA 0.525 58.668 58.100 0.071 0.000 1.164 53 Y CB -0.915 37.583 38.460 0.064 0.000 0.982 53 Y HN 0.323 nan 8.280 nan 0.000 0.515 54 A N -0.146 122.844 122.820 0.283 0.000 1.930 54 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 54 A C 2.469 180.002 177.584 -0.085 0.000 1.175 54 A CA 1.621 53.695 52.037 0.062 0.000 0.627 54 A CB -1.140 17.799 19.000 -0.103 0.000 0.815 54 A HN 0.370 nan 8.150 nan 0.000 0.443 55 A N -1.096 121.668 122.820 -0.093 0.000 1.902 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 55 A C 2.378 179.891 177.584 -0.118 0.000 1.181 55 A CA 1.611 53.544 52.037 -0.173 0.000 0.623 55 A CB -1.399 17.521 19.000 -0.132 0.000 0.818 55 A HN 0.721 nan 8.150 nan 0.000 0.443 56 C N -0.075 119.208 119.300 -0.027 0.000 2.413 56 C HA -0.131 4.328 4.460 -0.000 0.000 0.277 56 C C 2.610 177.602 174.990 0.004 0.000 1.228 56 C CA 1.633 60.655 59.018 0.008 0.000 1.731 56 C CB -1.306 26.476 27.740 0.069 0.000 2.042 56 C HN 0.695 nan 8.230 nan 0.000 0.468 57 E N 0.301 120.516 120.200 0.025 0.000 2.150 57 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 57 E C 2.351 178.924 176.600 -0.046 0.000 0.985 57 E CA 1.101 57.510 56.400 0.014 0.000 0.814 57 E CB -0.277 29.463 29.700 0.066 0.000 0.752 57 E HN 0.754 nan 8.360 nan 0.000 0.466 58 A N 1.132 123.876 122.820 -0.127 0.000 1.978 58 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 58 A C 1.996 179.516 177.584 -0.107 0.000 1.170 58 A CA 0.981 52.895 52.037 -0.206 0.000 0.636 58 A CB -0.321 18.390 19.000 -0.482 0.000 0.810 58 A HN 0.156 nan 8.150 nan 0.000 0.448 59 L N -1.654 119.526 121.223 -0.072 0.000 2.628 59 L HA 0.251 4.591 4.340 -0.000 0.000 0.229 59 L C 1.497 178.382 176.870 0.024 0.000 1.137 59 L CA 0.516 55.364 54.840 0.015 0.000 0.909 59 L CB -0.083 41.985 42.059 0.016 0.000 1.137 59 L HN 0.582 nan 8.230 nan 0.000 0.470 60 G N 0.037 108.843 108.800 0.011 0.000 2.157 60 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 60 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 60 G C 0.519 175.428 174.900 0.016 0.000 0.982 60 G CA -0.209 44.900 45.100 0.016 0.000 0.650 60 G HN 0.490 nan 8.290 nan 0.000 0.527 61 G N -0.094 108.716 108.800 0.017 0.000 2.539 61 G HA2 0.519 4.479 3.960 -0.000 0.000 0.258 61 G HA3 0.519 4.479 3.960 -0.000 0.000 0.258 61 G C 0.167 175.083 174.900 0.027 0.000 1.202 61 G CA -0.487 44.626 45.100 0.023 0.000 0.851 61 G HN 0.209 nan 8.290 nan 0.000 0.556 62 K N 2.014 122.428 120.400 0.023 0.000 2.350 62 K HA 0.137 4.457 4.320 -0.000 0.000 0.279 62 K C -1.374 175.247 176.600 0.035 0.000 1.027 62 K CA -2.099 54.198 56.287 0.017 0.000 0.969 62 K CB 1.826 34.329 32.500 0.006 0.000 0.954 62 K HN 0.212 nan 8.250 nan 0.000 0.474 63 P HA -0.207 nan 4.420 nan 0.000 0.218 63 P C 0.848 178.206 177.300 0.098 0.000 1.148 63 P CA 1.320 64.450 63.100 0.051 0.000 0.822 63 P CB 0.264 31.875 31.700 -0.147 0.000 0.784 64 E N 0.986 121.194 120.200 0.012 0.000 2.265 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 64 E C 1.774 178.429 176.600 0.092 0.000 0.996 64 E CA 0.894 57.326 56.400 0.053 0.000 0.832 64 E CB -0.939 28.759 29.700 -0.003 0.000 0.756 64 E HN 0.368 nan 8.360 nan 0.000 0.491 65 Q N 0.536 120.381 119.800 0.075 0.000 2.248 65 Q HA -0.068 4.272 4.340 -0.000 0.000 0.208 65 Q C 1.689 177.731 176.000 0.071 0.000 0.984 65 Q CA 1.722 57.561 55.803 0.060 0.000 0.875 65 Q CB -0.139 28.626 28.738 0.045 0.000 0.910 65 Q HN 0.442 nan 8.270 nan 0.000 0.433 66 A N -0.093 122.802 122.820 0.123 0.000 2.415 66 A HA 0.082 4.402 4.320 -0.000 0.000 0.248 66 A C 0.958 178.569 177.584 0.044 0.000 1.299 66 A CA -0.206 51.871 52.037 0.065 0.000 0.899 66 A CB -0.234 18.795 19.000 0.049 0.000 0.997 66 A HN 0.329 nan 8.150 nan 0.000 0.506 67 N N 0.433 119.224 118.700 0.152 0.000 2.104 67 N HA -0.147 4.592 4.740 -0.000 0.000 0.190 67 N C 1.896 177.412 175.510 0.010 0.000 1.024 67 N CA 1.197 54.332 53.050 0.141 0.000 0.853 67 N CB -0.126 38.440 38.487 0.132 0.000 1.008 67 N HN 0.505 nan 8.380 nan 0.000 0.424 68 G N 0.653 109.450 108.800 -0.005 0.000 2.421 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 68 G C 1.576 176.433 174.900 -0.073 0.000 1.171 68 G CA 0.893 45.974 45.100 -0.033 0.000 0.775 68 G HN 0.382 nan 8.290 nan 0.000 0.543 69 A N 1.322 124.090 122.820 -0.087 0.000 1.865 69 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 69 A C 2.855 180.333 177.584 -0.178 0.000 1.191 69 A CA 2.615 54.578 52.037 -0.123 0.000 0.623 69 A CB -0.987 17.941 19.000 -0.119 0.000 0.826 69 A HN 0.860 nan 8.150 nan 0.000 0.444 70 A N -0.995 121.663 122.820 -0.269 0.000 1.877 70 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 70 A C 2.352 179.832 177.584 -0.174 0.000 1.186 70 A CA 1.780 53.603 52.037 -0.355 0.000 0.620 70 A CB -1.377 17.172 19.000 -0.752 0.000 0.822 70 A HN 0.628 nan 8.150 nan 0.000 0.443 71 C N -1.052 118.185 119.300 -0.105 0.000 2.413 71 C HA 0.026 4.486 4.460 -0.000 0.000 0.276 71 C C 3.341 178.290 174.990 -0.068 0.000 1.236 71 C CA 0.829 59.816 59.018 -0.052 0.000 1.735 71 C CB -1.422 26.293 27.740 -0.042 0.000 2.031 71 C HN 0.706 nan 8.230 nan 0.000 0.474 72 A N 1.028 123.786 122.820 -0.104 0.000 1.883 72 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 72 A C 2.309 179.819 177.584 -0.123 0.000 1.186 72 A CA 2.566 54.519 52.037 -0.141 0.000 0.624 72 A CB -0.920 17.968 19.000 -0.185 0.000 0.822 72 A HN 0.654 nan 8.150 nan 0.000 0.444 73 V N -2.093 117.754 119.914 -0.113 0.000 2.515 73 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 73 V C 2.174 178.247 176.094 -0.035 0.000 1.058 73 V CA 2.514 64.761 62.300 -0.088 0.000 1.064 73 V CB -0.891 30.869 31.823 -0.105 0.000 0.675 73 V HN 0.492 nan 8.190 nan 0.000 0.461 74 E N 0.980 121.164 120.200 -0.026 0.000 2.106 74 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 74 E C 1.949 178.595 176.600 0.076 0.000 0.984 74 E CA 1.562 57.986 56.400 0.039 0.000 0.806 74 E CB -0.522 29.199 29.700 0.035 0.000 0.750 74 E HN 0.692 nan 8.360 nan 0.000 0.458 75 L N 0.091 121.344 121.223 0.051 0.000 2.056 75 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 75 L C 2.211 179.139 176.870 0.097 0.000 1.078 75 L CA 0.543 55.430 54.840 0.078 0.000 0.749 75 L CB -0.401 41.685 42.059 0.045 0.000 0.901 75 L HN 0.229 nan 8.230 nan 0.000 0.433 76 I N -0.465 120.149 120.570 0.072 0.000 2.226 76 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 76 I C 2.577 178.699 176.117 0.009 0.000 1.100 76 I CA 1.652 63.037 61.300 0.142 0.000 1.374 76 I CB -1.240 36.791 38.000 0.052 0.000 1.057 76 I HN 0.353 nan 8.210 nan 0.000 0.413 77 H N 1.632 120.648 119.070 -0.090 0.000 2.290 77 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 77 H C 2.182 177.423 175.328 -0.145 0.000 1.087 77 H CA 2.243 58.209 56.048 -0.136 0.000 1.291 77 H CB -0.060 29.638 29.762 -0.107 0.000 1.369 77 H HN 0.251 nan 8.280 nan 0.000 0.492 78 A N 0.179 122.903 122.820 -0.160 0.000 1.908 78 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 78 A C 2.405 179.888 177.584 -0.170 0.000 1.181 78 A CA 1.774 53.695 52.037 -0.194 0.000 0.627 78 A CB -1.449 17.519 19.000 -0.054 0.000 0.818 78 A HN 0.781 nan 8.150 nan 0.000 0.445 79 Y N 1.855 122.055 120.300 -0.166 0.000 2.181 79 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 79 Y C 2.544 178.279 175.900 -0.275 0.000 1.146 79 Y CA 1.692 59.651 58.100 -0.235 0.000 1.164 79 Y CB -1.064 37.262 38.460 -0.223 0.000 0.982 79 Y HN 0.361 nan 8.280 nan 0.000 0.515 80 S N 0.764 115.883 115.700 -0.969 0.000 2.382 80 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 80 S C 1.927 176.303 174.600 -0.374 0.000 1.027 80 S CA 1.584 59.282 58.200 -0.837 0.000 0.991 80 S CB -1.137 61.679 63.200 -0.640 0.000 0.823 80 S HN 0.580 nan 8.310 nan 0.000 0.469 81 L N 0.946 121.964 121.223 -0.341 0.000 2.109 81 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 81 L C 2.738 179.563 176.870 -0.075 0.000 1.086 81 L CA 0.750 55.463 54.840 -0.212 0.000 0.760 81 L CB -0.738 41.150 42.059 -0.284 0.000 0.910 81 L HN 0.229 nan 8.230 nan 0.000 0.437 82 V N -0.374 119.506 119.914 -0.057 0.000 2.287 82 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 82 V C 2.337 178.556 176.094 0.208 0.000 1.053 82 V CA 1.976 64.323 62.300 0.079 0.000 1.027 82 V CB -0.818 31.046 31.823 0.069 0.000 0.646 82 V HN 0.501 nan 8.190 nan 0.000 0.447 83 H N -0.964 118.129 119.070 0.038 0.000 2.389 83 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 83 H C 2.272 177.602 175.328 0.003 0.000 1.081 83 H CA 1.285 57.357 56.048 0.040 0.000 1.345 83 H CB 0.102 29.918 29.762 0.090 0.000 1.393 83 H HN 0.442 nan 8.280 nan 0.000 0.520 84 D N 0.438 120.898 120.400 0.100 0.000 2.178 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 84 D C 1.465 177.793 176.300 0.048 0.000 0.980 84 D CA 1.084 55.108 54.000 0.041 0.000 0.842 84 D CB -0.085 40.711 40.800 -0.007 0.000 0.948 84 D HN 0.239 nan 8.370 nan 0.000 0.472 85 D N -0.395 120.054 120.400 0.082 0.000 2.312 85 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 85 D C 0.526 176.888 176.300 0.104 0.000 0.964 85 D CA 0.106 54.188 54.000 0.136 0.000 0.877 85 D CB -0.058 40.866 40.800 0.205 0.000 0.924 85 D HN 0.324 nan 8.370 nan 0.000 0.515 86 L N 1.204 122.408 121.223 -0.033 0.000 2.506 86 L HA -0.017 4.323 4.340 -0.000 0.000 0.281 86 L C -1.010 175.715 176.870 -0.241 0.000 1.228 86 L CA -1.090 53.569 54.840 -0.302 0.000 0.850 86 L CB 0.183 42.129 42.059 -0.188 0.000 1.110 86 L HN -0.177 nan 8.230 nan 0.000 0.496 87 P HA -0.184 nan 4.420 nan 0.000 0.217 87 P C 0.284 177.534 177.300 -0.085 0.000 1.151 87 P CA 1.298 64.312 63.100 -0.143 0.000 0.849 87 P CB 0.116 31.738 31.700 -0.131 0.000 0.787 91 D N 1.511 121.923 120.400 0.021 0.000 2.828 91 D HA -0.148 4.492 4.640 -0.000 0.000 0.241 91 D C -1.413 174.942 176.300 0.091 0.000 1.142 91 D CA 0.716 54.738 54.000 0.037 0.000 0.755 91 D CB -0.651 40.160 40.800 0.019 0.000 1.014 91 D HN 0.191 nan 8.370 nan 0.000 0.420 92 D N 0.730 121.219 120.400 0.148 0.000 2.278 92 D HA 0.225 4.864 4.640 -0.000 0.000 0.245 92 D C 0.777 177.174 176.300 0.162 0.000 1.052 92 D CA -0.504 53.575 54.000 0.131 0.000 0.834 92 D CB 1.400 42.257 40.800 0.094 0.000 1.194 92 D HN 0.064 nan 8.370 nan 0.000 0.481 93 D N 0.875 121.325 120.400 0.083 0.000 2.333 93 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 93 D C 0.200 176.490 176.300 -0.018 0.000 0.984 93 D CA 0.632 54.639 54.000 0.010 0.000 0.873 93 D CB 0.632 41.445 40.800 0.022 0.000 0.935 93 D HN 0.295 nan 8.370 nan 0.000 0.521 94 L N -0.288 120.943 121.223 0.012 0.000 2.371 94 L HA 0.553 4.893 4.340 -0.000 0.000 0.262 94 L C -0.295 176.584 176.870 0.016 0.000 1.006 94 L CA -1.019 53.827 54.840 0.011 0.000 0.818 94 L CB 2.901 44.967 42.059 0.012 0.000 1.354 94 L HN -0.332 nan 8.230 nan 0.000 0.415 95 R N 1.434 121.939 120.500 0.008 0.000 2.515 95 R HA 0.455 4.795 4.340 -0.000 0.000 0.291 95 R C -0.550 175.742 176.300 -0.015 0.000 1.046 95 R CA -0.666 55.432 56.100 -0.003 0.000 0.914 95 R CB 1.166 31.459 30.300 -0.011 0.000 1.191 95 R HN 0.605 nan 8.270 nan 0.000 0.435 96 R N 2.976 123.470 120.500 -0.009 0.000 3.416 96 R HA -0.243 4.097 4.340 -0.000 0.000 0.263 96 R C 0.822 177.116 176.300 -0.009 0.000 1.053 96 R CA 1.264 57.358 56.100 -0.010 0.000 0.705 96 R CB -1.556 28.732 30.300 -0.020 0.000 1.124 96 R HN 1.202 nan 8.270 nan 0.000 0.444 97 G N -1.257 107.542 108.800 -0.001 0.000 2.225 97 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.254 97 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.254 97 G C -0.019 174.883 174.900 0.004 0.000 0.988 97 G CA 0.671 45.772 45.100 0.002 0.000 0.625 97 G HN 0.672 nan 8.290 nan 0.000 0.527 98 Q N 0.306 120.107 119.800 0.001 0.000 2.248 98 Q HA 0.745 5.084 4.340 -0.000 0.000 0.263 98 Q C -3.031 172.997 176.000 0.047 0.000 1.007 98 Q CA -2.449 53.367 55.803 0.021 0.000 0.877 98 Q CB 2.109 30.851 28.738 0.007 0.000 1.315 98 Q HN 0.155 nan 8.270 nan 0.000 0.454 99 P HA -0.029 nan 4.420 nan 0.000 0.265 99 P C -0.477 176.904 177.300 0.135 0.000 1.193 99 P CA 0.237 63.376 63.100 0.065 0.000 0.765 99 P CB 0.575 32.296 31.700 0.035 0.000 0.823 100 T N -0.490 114.074 114.554 0.017 0.000 2.748 100 T HA 0.049 4.399 4.350 -0.000 0.000 0.304 100 T C 1.319 176.080 174.700 0.101 0.000 1.041 100 T CA -0.106 62.018 62.100 0.039 0.000 1.033 100 T CB -0.252 68.572 68.868 -0.072 0.000 0.995 100 T HN 0.272 nan 8.240 nan 0.000 0.536 101 T N 0.934 115.619 114.554 0.218 0.000 2.720 101 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 101 T C 1.799 176.616 174.700 0.195 0.000 1.037 101 T CA 1.813 64.084 62.100 0.285 0.000 1.144 101 T CB -0.663 68.350 68.868 0.242 0.000 0.864 101 T HN 0.918 nan 8.240 nan 0.000 0.444 102 H N 0.671 119.829 119.070 0.148 0.000 2.491 102 H HA 0.145 4.702 4.556 0.000 0.000 0.290 102 H C 1.715 177.094 175.328 0.084 0.000 1.050 102 H CA 0.743 56.858 56.048 0.111 0.000 1.309 102 H CB -0.077 29.730 29.762 0.075 0.000 1.392 102 H HN 0.166 nan 8.280 nan 0.000 0.554 103 K N 1.156 121.330 120.400 -0.376 0.000 2.098 103 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 103 K C 2.413 178.923 176.600 -0.150 0.000 1.051 103 K CA 1.077 57.231 56.287 -0.222 0.000 0.957 103 K CB -0.342 32.004 32.500 -0.257 0.000 0.738 103 K HN 0.371 nan 8.250 nan 0.000 0.447 104 A N -0.034 122.677 122.820 -0.182 0.000 2.014 104 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 104 A C 1.350 178.576 177.584 -0.597 0.000 1.163 104 A CA 1.034 52.820 52.037 -0.417 0.000 0.652 104 A CB -0.162 18.405 19.000 -0.722 0.000 0.808 104 A HN 0.122 nan 8.150 nan 0.000 0.449 105 F N -0.513 119.324 119.950 -0.188 0.000 2.229 105 F HA 0.408 4.936 4.527 0.001 0.000 0.199 105 F C 0.313 176.086 175.800 -0.046 0.000 1.184 105 F CA 0.250 58.182 58.000 -0.115 0.000 1.216 105 F CB -0.116 38.823 39.000 -0.102 0.000 1.633 105 F HN 0.295 nan 8.300 nan 0.000 0.431 106 D N -1.943 118.594 120.400 0.229 0.000 2.692 106 D HA 0.204 4.843 4.640 -0.000 0.000 0.303 106 D C -0.085 176.316 176.300 0.169 0.000 1.278 106 D CA -0.569 53.523 54.000 0.152 0.000 0.852 106 D CB 0.640 41.498 40.800 0.098 0.000 1.375 106 D HN 0.228 nan 8.370 nan 0.000 0.453 107 E N -0.451 119.827 120.200 0.130 0.000 2.072 107 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 107 E C 1.958 178.590 176.600 0.053 0.000 0.985 107 E CA 1.274 57.725 56.400 0.086 0.000 0.801 107 E CB -0.189 29.517 29.700 0.010 0.000 0.750 107 E HN 0.498 nan 8.360 nan 0.000 0.452 108 A N 0.839 123.685 122.820 0.043 0.000 1.902 108 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 108 A C 2.402 180.006 177.584 0.033 0.000 1.181 108 A CA 1.398 53.451 52.037 0.026 0.000 0.623 108 A CB -1.094 17.920 19.000 0.024 0.000 0.818 108 A HN 0.473 nan 8.150 nan 0.000 0.443 109 C N -0.800 118.530 119.300 0.051 0.000 2.425 109 C HA 0.110 4.570 4.460 -0.000 0.000 0.277 109 C C 3.174 178.161 174.990 -0.005 0.000 1.280 109 C CA 1.154 60.184 59.018 0.019 0.000 1.744 109 C CB -1.319 26.455 27.740 0.056 0.000 1.989 109 C HN 0.665 nan 8.230 nan 0.000 0.491 110 A N 0.169 123.024 122.820 0.057 0.000 1.898 110 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 110 A C 2.049 179.723 177.584 0.150 0.000 1.181 110 A CA 1.776 53.872 52.037 0.098 0.000 0.620 110 A CB -0.651 18.464 19.000 0.191 0.000 0.819 110 A HN 0.637 nan 8.150 nan 0.000 0.442 111 I N -0.229 120.400 120.570 0.098 0.000 2.127 111 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 111 I C 2.393 178.622 176.117 0.187 0.000 1.075 111 I CA 1.351 62.700 61.300 0.083 0.000 1.334 111 I CB -0.321 37.647 38.000 -0.053 0.000 1.040 111 I HN 0.297 nan 8.210 nan 0.000 0.405 112 L N 0.211 121.478 121.223 0.072 0.000 2.093 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 112 L C 2.837 179.709 176.870 0.004 0.000 1.085 112 L CA 1.201 56.060 54.840 0.032 0.000 0.755 112 L CB -0.797 41.261 42.059 -0.002 0.000 0.904 112 L HN 0.249 nan 8.230 nan 0.000 0.435 113 A N 0.541 123.350 122.820 -0.018 0.000 1.908 113 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 113 A C 2.419 179.978 177.584 -0.042 0.000 1.181 113 A CA 1.865 53.857 52.037 -0.074 0.000 0.627 113 A CB -1.292 17.631 19.000 -0.128 0.000 0.818 113 A HN 0.440 nan 8.150 nan 0.000 0.445 114 G N -0.350 108.464 108.800 0.023 0.000 2.418 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 114 G C 1.154 175.914 174.900 -0.234 0.000 1.158 114 G CA 1.214 46.236 45.100 -0.131 0.000 0.771 114 G HN 0.455 nan 8.290 nan 0.000 0.545 115 D N 0.674 121.038 120.400 -0.061 0.000 2.117 115 D HA -0.063 4.576 4.640 -0.000 0.000 0.197 115 D C 2.660 178.870 176.300 -0.149 0.000 0.987 115 D CA 1.319 55.249 54.000 -0.117 0.000 0.829 115 D CB -0.735 40.064 40.800 -0.002 0.000 0.961 115 D HN 0.313 nan 8.370 nan 0.000 0.460 116 G N 0.572 109.309 108.800 -0.106 0.000 2.408 116 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 116 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 116 G C 1.813 176.653 174.900 -0.101 0.000 1.150 116 G CA 0.180 45.213 45.100 -0.111 0.000 0.776 116 G HN 0.238 nan 8.290 nan 0.000 0.542 117 L N -0.068 121.104 121.223 -0.085 0.000 2.046 117 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 117 L C 2.979 179.817 176.870 -0.052 0.000 1.077 117 L CA 1.638 56.468 54.840 -0.017 0.000 0.747 117 L CB -0.390 41.698 42.059 0.048 0.000 0.896 117 L HN 0.328 nan 8.230 nan 0.000 0.432 118 Q N -0.325 119.349 119.800 -0.210 0.000 2.050 118 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 118 Q C 2.286 178.313 176.000 0.046 0.000 0.980 118 Q CA 2.154 57.839 55.803 -0.198 0.000 0.840 118 Q CB 0.050 28.463 28.738 -0.542 0.000 0.898 118 Q HN 0.415 nan 8.270 nan 0.000 0.424 119 S N 0.699 116.411 115.700 0.020 0.000 2.368 119 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 119 S C 1.740 176.399 174.600 0.098 0.000 1.030 119 S CA 1.048 59.306 58.200 0.097 0.000 0.999 119 S CB -0.318 62.886 63.200 0.007 0.000 0.844 119 S HN 0.355 nan 8.310 nan 0.000 0.459 120 L N 1.758 122.987 121.223 0.011 0.000 2.131 120 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 120 L C 2.310 179.157 176.870 -0.039 0.000 1.092 120 L CA 1.432 56.255 54.840 -0.028 0.000 0.759 120 L CB -0.984 41.026 42.059 -0.081 0.000 0.903 120 L HN 0.259 nan 8.230 nan 0.000 0.435 121 A N -0.969 121.817 122.820 -0.057 0.000 1.902 121 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 121 A C 2.083 179.528 177.584 -0.231 0.000 1.181 121 A CA 1.928 53.863 52.037 -0.170 0.000 0.623 121 A CB -0.999 17.845 19.000 -0.260 0.000 0.818 121 A HN 0.421 nan 8.150 nan 0.000 0.443 122 F N 0.606 120.539 119.950 -0.028 0.000 2.146 122 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 122 F C 2.847 178.630 175.800 -0.028 0.000 1.096 122 F CA 1.533 59.519 58.000 -0.025 0.000 1.275 122 F CB -0.626 38.359 39.000 -0.025 0.000 1.008 122 F HN 0.115 nan 8.300 nan 0.000 0.480 123 S N 0.044 115.822 115.700 0.130 0.000 2.370 123 S HA -0.237 4.232 4.470 -0.000 0.000 0.226 123 S C 2.348 176.954 174.600 0.011 0.000 1.033 123 S CA 1.175 59.408 58.200 0.054 0.000 1.011 123 S CB -0.729 62.486 63.200 0.024 0.000 0.852 123 S HN 0.385 nan 8.310 nan 0.000 0.457 124 A N 0.992 123.797 122.820 -0.026 0.000 1.930 124 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 124 A C 2.060 179.623 177.584 -0.034 0.000 1.175 124 A CA 1.127 53.135 52.037 -0.049 0.000 0.627 124 A CB -0.626 18.325 19.000 -0.081 0.000 0.815 124 A HN 0.409 nan 8.150 nan 0.000 0.443 125 L N -0.550 120.651 121.223 -0.037 0.000 2.131 125 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 125 L C 1.783 178.656 176.870 0.005 0.000 1.092 125 L CA 1.599 56.422 54.840 -0.028 0.000 0.759 125 L CB -0.224 41.812 42.059 -0.039 0.000 0.903 125 L HN 0.404 nan 8.230 nan 0.000 0.435 126 L N -1.254 119.983 121.223 0.023 0.000 2.693 126 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 126 L C 0.158 177.038 176.870 0.016 0.000 1.127 126 L CA -0.293 54.564 54.840 0.028 0.000 0.914 126 L CB -0.189 41.897 42.059 0.045 0.000 1.193 126 L HN 0.103 nan 8.230 nan 0.000 0.502 127 D N 1.895 122.300 120.400 0.007 0.000 2.401 127 D HA 0.050 4.689 4.640 -0.000 0.000 0.254 127 D C -1.609 174.694 176.300 0.005 0.000 1.192 127 D CA -1.634 52.368 54.000 0.003 0.000 0.885 127 D CB 1.770 42.565 40.800 -0.008 0.000 1.147 127 D HN -0.067 nan 8.370 nan 0.000 0.478 128 P HA -0.044 nan 4.420 nan 0.000 0.222 128 P C 0.705 178.009 177.300 0.007 0.000 1.147 128 P CA 0.815 63.920 63.100 0.007 0.000 0.790 128 P CB 0.236 31.940 31.700 0.007 0.000 0.780 129 A N -1.057 121.767 122.820 0.006 0.000 2.119 129 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 129 A C 1.831 179.421 177.584 0.011 0.000 1.152 129 A CA 0.875 52.916 52.037 0.007 0.000 0.708 129 A CB -1.039 17.964 19.000 0.005 0.000 0.805 129 A HN 0.171 nan 8.150 nan 0.000 0.460 130 L N -0.314 120.915 121.223 0.010 0.000 2.693 130 L HA 0.196 4.536 4.340 -0.000 0.000 0.235 130 L C 0.451 177.333 176.870 0.021 0.000 1.127 130 L CA 0.471 55.321 54.840 0.016 0.000 0.914 130 L CB 0.024 42.087 42.059 0.006 0.000 1.193 130 L HN 0.503 nan 8.230 nan 0.000 0.502 131 S N -3.100 112.610 115.700 0.016 0.000 2.643 131 S HA 0.247 4.717 4.470 -0.000 0.000 0.266 131 S C -0.729 173.880 174.600 0.014 0.000 1.130 131 S CA -0.729 57.483 58.200 0.018 0.000 0.817 131 S CB 2.017 65.226 63.200 0.015 0.000 1.107 131 S HN -0.054 nan 8.310 nan 0.000 0.471 132 D N -0.033 120.375 120.400 0.015 0.000 2.594 132 D HA 0.501 5.141 4.640 -0.000 0.000 0.256 132 D C 0.464 176.771 176.300 0.012 0.000 1.393 132 D CA 0.261 54.268 54.000 0.012 0.000 0.797 132 D CB 0.851 41.658 40.800 0.012 0.000 1.110 132 D HN 0.929 nan 8.370 nan 0.000 0.495 133 A N 0.236 123.064 122.820 0.013 0.000 2.406 133 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 133 A C 0.897 178.488 177.584 0.013 0.000 1.082 133 A CA -0.034 52.011 52.037 0.013 0.000 0.786 133 A CB 0.189 19.197 19.000 0.013 0.000 1.029 133 A HN 0.325 nan 8.150 nan 0.000 0.495 134 S N 0.705 116.412 115.700 0.012 0.000 2.569 134 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 134 S C 1.331 175.939 174.600 0.013 0.000 1.353 134 S CA -0.074 58.134 58.200 0.012 0.000 1.023 134 S CB 0.668 63.875 63.200 0.012 0.000 0.876 134 S HN 1.736 nan 8.310 nan 0.000 0.540 135 A N 1.348 124.175 122.820 0.013 0.000 1.940 135 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 135 A C 2.035 179.629 177.584 0.016 0.000 1.176 135 A CA 1.911 53.956 52.037 0.014 0.000 0.631 135 A CB -1.093 17.915 19.000 0.012 0.000 0.814 135 A HN 0.911 nan 8.150 nan 0.000 0.446 136 E N -0.167 120.042 120.200 0.015 0.000 2.072 136 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 136 E C 1.889 178.499 176.600 0.017 0.000 0.985 136 E CA 0.908 57.317 56.400 0.016 0.000 0.801 136 E CB -0.213 29.495 29.700 0.014 0.000 0.750 136 E HN 0.515 nan 8.360 nan 0.000 0.452 137 I N 0.797 121.377 120.570 0.017 0.000 2.179 137 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 137 I C 2.138 178.266 176.117 0.019 0.000 1.088 137 I CA 1.402 62.712 61.300 0.017 0.000 1.357 137 I CB -0.739 37.270 38.000 0.015 0.000 1.051 137 I HN 0.123 nan 8.210 nan 0.000 0.409 138 R N 0.075 120.587 120.500 0.019 0.000 2.120 138 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 138 R C 2.177 178.496 176.300 0.032 0.000 1.123 138 R CA 1.004 57.118 56.100 0.023 0.000 0.975 138 R CB -0.395 29.919 30.300 0.023 0.000 0.866 138 R HN 0.233 nan 8.270 nan 0.000 0.446 139 L N 1.052 122.292 121.223 0.029 0.000 2.017 139 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 139 L C 1.096 177.988 176.870 0.037 0.000 1.073 139 L CA 1.587 56.446 54.840 0.032 0.000 0.745 139 L CB -0.378 41.696 42.059 0.024 0.000 0.894 139 L HN -0.082 nan 8.230 nan 0.000 0.432 143 T N 0.684 115.302 114.554 0.107 0.000 2.684 143 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 143 T C 1.783 176.535 174.700 0.086 0.000 1.036 143 T CA 2.691 64.842 62.100 0.085 0.000 1.148 143 T CB -0.302 68.598 68.868 0.053 0.000 0.863 143 T HN 0.567 nan 8.240 nan 0.000 0.436 144 T N 2.178 116.771 114.554 0.066 0.000 2.746 144 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 144 T C 1.911 176.642 174.700 0.051 0.000 1.039 144 T CA 0.850 62.978 62.100 0.047 0.000 1.142 144 T CB -0.480 68.403 68.868 0.027 0.000 0.866 144 T HN 0.099 nan 8.240 nan 0.000 0.444 145 L N 1.393 122.648 121.223 0.053 0.000 2.017 145 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 145 L C 2.627 179.568 176.870 0.118 0.000 1.073 145 L CA 1.878 56.727 54.840 0.014 0.000 0.745 145 L CB -1.002 40.986 42.059 -0.119 0.000 0.894 145 L HN 0.229 nan 8.230 nan 0.000 0.432 146 A N -1.214 121.771 122.820 0.275 0.000 1.902 146 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 146 A C 2.262 179.950 177.584 0.174 0.000 1.181 146 A CA 1.746 53.982 52.037 0.331 0.000 0.623 146 A CB -0.668 18.489 19.000 0.261 0.000 0.818 146 A HN 0.567 nan 8.150 nan 0.000 0.443 147 Q N -0.193 119.677 119.800 0.117 0.000 2.079 147 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 147 Q C 2.072 178.114 176.000 0.069 0.000 0.974 147 Q CA 2.137 57.989 55.803 0.081 0.000 0.840 147 Q CB -0.588 28.185 28.738 0.059 0.000 0.898 147 Q HN 0.552 nan 8.270 nan 0.000 0.430 148 A N -0.094 122.759 122.820 0.055 0.000 1.930 148 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 148 A C 2.178 179.792 177.584 0.049 0.000 1.175 148 A CA 1.735 53.789 52.037 0.029 0.000 0.627 148 A CB -0.896 18.108 19.000 0.007 0.000 0.815 148 A HN 0.478 nan 8.150 nan 0.000 0.443 149 A N -0.651 122.220 122.820 0.085 0.000 2.072 149 A HA 0.436 4.756 4.320 -0.000 0.000 0.216 149 A C 1.645 179.319 177.584 0.149 0.000 1.156 149 A CA 1.117 53.225 52.037 0.118 0.000 0.701 149 A CB -0.808 18.287 19.000 0.159 0.000 0.816 149 A HN 0.659 nan 8.150 nan 0.000 0.458 150 G N -0.610 108.275 108.800 0.141 0.000 2.531 150 G HA2 0.377 4.337 3.960 -0.000 0.000 0.253 150 G HA3 0.377 4.337 3.960 -0.000 0.000 0.253 150 G C -1.328 173.641 174.900 0.115 0.000 1.439 150 G CA -0.035 45.146 45.100 0.136 0.000 1.056 150 G HN 0.111 nan 8.290 nan 0.000 0.555 151 P HA 0.074 nan 4.420 nan 0.000 0.233 151 P C 0.947 178.303 177.300 0.094 0.000 1.167 151 P CA 1.241 64.393 63.100 0.087 0.000 0.770 151 P CB 0.376 32.118 31.700 0.069 0.000 0.837 152 A N -0.648 122.238 122.820 0.109 0.000 2.308 152 A HA 0.526 4.846 4.320 -0.000 0.000 0.217 152 A C 1.158 178.864 177.584 0.203 0.000 1.216 152 A CA 0.300 52.425 52.037 0.147 0.000 0.864 152 A CB -0.346 18.724 19.000 0.117 0.000 0.902 152 A HN 0.305 nan 8.150 nan 0.000 0.499 156 G N 0.891 109.736 108.800 0.075 0.000 2.446 156 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 156 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 156 G C 1.555 176.453 174.900 -0.003 0.000 1.168 156 G CA 1.543 46.665 45.100 0.037 0.000 0.771 156 G HN 0.732 nan 8.290 nan 0.000 0.551 157 G N -0.097 108.730 108.800 0.046 0.000 2.440 157 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 157 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 157 G C 1.828 176.749 174.900 0.034 0.000 1.154 157 G CA 1.135 46.262 45.100 0.045 0.000 0.767 157 G HN 0.362 nan 8.290 nan 0.000 0.552 158 Q N 0.436 120.259 119.800 0.038 0.000 2.096 158 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 158 Q C 2.988 179.004 176.000 0.027 0.000 0.982 158 Q CA 1.579 57.402 55.803 0.032 0.000 0.850 158 Q CB -0.634 28.123 28.738 0.033 0.000 0.901 158 Q HN 0.475 nan 8.270 nan 0.000 0.422 159 A N 0.508 123.343 122.820 0.024 0.000 1.930 159 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 159 A C 2.160 179.750 177.584 0.010 0.000 1.175 159 A CA 0.874 52.922 52.037 0.018 0.000 0.627 159 A CB -0.557 18.455 19.000 0.020 0.000 0.815 159 A HN 0.302 nan 8.150 nan 0.000 0.443 160 I N -0.258 120.312 120.570 0.001 0.000 2.226 160 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 160 I C 2.259 178.382 176.117 0.010 0.000 1.100 160 I CA 1.652 62.954 61.300 0.004 0.000 1.374 160 I CB -0.331 37.664 38.000 -0.008 0.000 1.057 160 I HN 0.279 nan 8.210 nan 0.000 0.413 161 D N 1.090 121.500 120.400 0.016 0.000 2.104 161 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 161 D C 2.293 178.602 176.300 0.015 0.000 0.994 161 D CA 1.414 55.427 54.000 0.020 0.000 0.830 161 D CB -0.117 40.705 40.800 0.036 0.000 0.959 161 D HN 0.209 nan 8.370 nan 0.000 0.452 162 L N -0.165 121.067 121.223 0.014 0.000 2.012 162 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 162 L C 2.397 179.270 176.870 0.006 0.000 1.073 162 L CA 1.515 56.361 54.840 0.010 0.000 0.748 162 L CB -0.702 41.363 42.059 0.011 0.000 0.891 162 L HN 0.170 nan 8.230 nan 0.000 0.431 163 G N -2.027 106.776 108.800 0.005 0.000 2.848 163 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.208 163 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.208 163 G C 1.364 176.263 174.900 -0.001 0.000 1.152 163 G CA 0.431 45.532 45.100 0.002 0.000 0.789 163 G HN 0.329 nan 8.290 nan 0.000 0.531 164 S N -0.380 115.319 115.700 -0.001 0.000 2.539 164 S HA 0.185 4.654 4.470 -0.000 0.000 0.221 164 S C 0.735 175.330 174.600 -0.008 0.000 0.987 164 S CA -0.443 57.752 58.200 -0.007 0.000 0.929 164 S CB 0.857 64.050 63.200 -0.011 0.000 0.832 164 S HN 0.063 nan 8.310 nan 0.000 0.492 165 V N 2.700 122.612 119.914 -0.003 0.000 2.475 165 V HA 0.248 4.368 4.120 -0.000 0.000 0.292 165 V C 1.432 177.523 176.094 -0.005 0.000 1.003 165 V CA 1.077 63.376 62.300 -0.002 0.000 1.120 165 V CB -0.441 31.383 31.823 0.001 0.000 0.937 165 V HN 0.648 nan 8.190 nan 0.000 0.476 166 G N 4.296 113.092 108.800 -0.006 0.000 2.143 166 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 166 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 166 G C -0.127 174.766 174.900 -0.011 0.000 0.991 166 G CA 0.180 45.276 45.100 -0.007 0.000 0.689 166 G HN 0.578 nan 8.290 nan 0.000 0.522 167 L N -0.431 120.784 121.223 -0.014 0.000 2.334 167 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 167 L C 0.804 177.660 176.870 -0.024 0.000 1.036 167 L CA -0.890 53.939 54.840 -0.019 0.000 0.807 167 L CB 1.689 43.736 42.059 -0.021 0.000 1.231 167 L HN 0.003 nan 8.230 nan 0.000 0.438 168 K N 3.979 124.364 120.400 -0.025 0.000 2.184 168 K HA 0.369 4.688 4.320 -0.000 0.000 0.259 168 K C -0.687 175.891 176.600 -0.038 0.000 1.119 168 K CA -0.401 55.868 56.287 -0.030 0.000 0.991 168 K CB 0.153 32.639 32.500 -0.025 0.000 1.522 168 K HN 0.500 nan 8.250 nan 0.000 0.405 169 L N 3.609 124.803 121.223 -0.049 0.000 2.456 169 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 169 L C 0.778 177.610 176.870 -0.064 0.000 1.189 169 L CA -0.376 54.429 54.840 -0.059 0.000 0.846 169 L CB 0.217 42.230 42.059 -0.077 0.000 1.111 169 L HN 0.653 nan 8.230 nan 0.000 0.475 170 D N 0.851 121.218 120.400 -0.054 0.000 2.451 170 D HA 0.010 4.650 4.640 -0.000 0.000 0.259 170 D C 0.661 176.927 176.300 -0.057 0.000 1.201 170 D CA -0.556 53.415 54.000 -0.050 0.000 1.028 170 D CB 0.565 41.344 40.800 -0.035 0.000 1.095 170 D HN 0.560 nan 8.370 nan 0.000 0.539 171 Q N -0.959 118.818 119.800 -0.037 0.000 2.096 171 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 171 Q C 2.028 178.053 176.000 0.043 0.000 0.982 171 Q CA 1.609 57.407 55.803 -0.007 0.000 0.850 171 Q CB -0.073 28.682 28.738 0.029 0.000 0.901 171 Q HN 0.651 nan 8.270 nan 0.000 0.422 172 Q N -0.579 119.242 119.800 0.036 0.000 2.096 172 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 172 Q C 1.898 177.943 176.000 0.074 0.000 0.982 172 Q CA 1.682 57.522 55.803 0.061 0.000 0.850 172 Q CB -0.203 28.547 28.738 0.021 0.000 0.901 172 Q HN 0.514 nan 8.270 nan 0.000 0.422 173 A N 0.255 123.087 122.820 0.019 0.000 1.897 173 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 173 A C 1.930 179.526 177.584 0.020 0.000 1.181 173 A CA 1.070 53.121 52.037 0.023 0.000 0.620 173 A CB -0.616 18.368 19.000 -0.027 0.000 0.821 173 A HN 0.461 nan 8.150 nan 0.000 0.443 174 L N 0.240 121.420 121.223 -0.071 0.000 2.017 174 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 174 L C 2.209 178.971 176.870 -0.180 0.000 1.073 174 L CA 2.401 57.100 54.840 -0.235 0.000 0.745 174 L CB -0.632 41.208 42.059 -0.364 0.000 0.894 174 L HN 0.515 nan 8.230 nan 0.000 0.432 175 E N -1.509 118.744 120.200 0.089 0.000 2.077 175 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 175 E C 0.610 177.350 176.600 0.233 0.000 0.989 175 E CA 0.924 57.477 56.400 0.256 0.000 0.800 175 E CB -0.339 29.549 29.700 0.312 0.000 0.746 175 E HN 0.477 nan 8.360 nan 0.000 0.452 179 R N 0.709 121.311 120.500 0.170 0.000 2.120 179 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 179 R C 1.274 177.509 176.300 -0.109 0.000 1.123 179 R CA 1.787 57.897 56.100 0.015 0.000 0.975 179 R CB -0.101 30.179 30.300 -0.033 0.000 0.866 179 R HN 0.446 nan 8.270 nan 0.000 0.446 180 H N -0.195 118.809 119.070 -0.109 0.000 2.329 180 H HA 0.031 4.587 4.556 -0.000 0.000 0.306 180 H C 1.971 177.276 175.328 -0.037 0.000 1.062 180 H CA 1.181 57.162 56.048 -0.111 0.000 1.364 180 H CB 0.062 29.705 29.762 -0.199 0.000 1.409 180 H HN -0.013 nan 8.280 nan 0.000 0.519 181 K N -0.009 120.469 120.400 0.129 0.000 2.057 181 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 181 K C 1.439 178.067 176.600 0.047 0.000 1.049 181 K CA 2.018 58.359 56.287 0.090 0.000 0.931 181 K CB 0.165 32.739 32.500 0.123 0.000 0.714 181 K HN 0.535 nan 8.250 nan 0.000 0.440 182 T N -5.332 109.245 114.554 0.039 0.000 3.010 182 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 182 T C 1.904 176.589 174.700 -0.025 0.000 0.963 182 T CA 0.239 62.331 62.100 -0.013 0.000 0.952 182 T CB 0.219 69.058 68.868 -0.050 0.000 1.182 182 T HN 0.165 nan 8.240 nan 0.000 0.495 183 G N 1.674 110.469 108.800 -0.009 0.000 2.418 183 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 183 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 183 G C 1.810 176.679 174.900 -0.051 0.000 1.158 183 G CA 0.937 46.020 45.100 -0.028 0.000 0.771 183 G HN 0.719 nan 8.290 nan 0.000 0.545 184 A N 0.358 123.135 122.820 -0.071 0.000 1.877 184 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 184 A C 2.345 179.903 177.584 -0.043 0.000 1.186 184 A CA 1.698 53.691 52.037 -0.073 0.000 0.620 184 A CB -0.440 18.511 19.000 -0.081 0.000 0.822 184 A HN 0.424 nan 8.150 nan 0.000 0.443 185 L N -0.344 120.855 121.223 -0.040 0.000 2.156 185 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 185 L C 2.136 178.973 176.870 -0.056 0.000 1.095 185 L CA 1.268 56.082 54.840 -0.044 0.000 0.770 185 L CB -0.349 41.684 42.059 -0.044 0.000 0.914 185 L HN 0.425 nan 8.230 nan 0.000 0.439 186 I N -0.566 119.972 120.570 -0.054 0.000 2.226 186 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 186 I C 2.478 178.590 176.117 -0.009 0.000 1.100 186 I CA 1.568 62.846 61.300 -0.036 0.000 1.374 186 I CB -0.269 37.720 38.000 -0.018 0.000 1.057 186 I HN 0.399 nan 8.210 nan 0.000 0.413 187 E N 1.319 121.513 120.200 -0.011 0.000 2.051 187 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 187 E C 2.273 178.873 176.600 -0.001 0.000 0.991 187 E CA 1.384 57.787 56.400 0.004 0.000 0.799 187 E CB -0.057 29.639 29.700 -0.007 0.000 0.748 187 E HN 0.471 nan 8.360 nan 0.000 0.449 188 A N 0.465 123.274 122.820 -0.018 0.000 1.940 188 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 188 A C 2.352 179.914 177.584 -0.036 0.000 1.176 188 A CA 1.831 53.854 52.037 -0.024 0.000 0.631 188 A CB -0.555 18.426 19.000 -0.032 0.000 0.814 188 A HN 0.297 nan 8.150 nan 0.000 0.446 189 S N -0.425 115.249 115.700 -0.042 0.000 2.348 189 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 189 S C 2.082 176.656 174.600 -0.043 0.000 1.033 189 S CA 1.811 59.976 58.200 -0.059 0.000 1.010 189 S CB -0.849 62.315 63.200 -0.061 0.000 0.891 189 S HN 0.913 nan 8.310 nan 0.000 0.442 190 V N 0.421 120.333 119.914 -0.005 0.000 2.427 190 V HA -0.051 4.069 4.120 -0.000 0.000 0.248 190 V C 1.984 178.068 176.094 -0.017 0.000 1.051 190 V CA 1.142 63.441 62.300 -0.002 0.000 1.048 190 V CB -0.838 31.020 31.823 0.058 0.000 0.666 190 V HN 0.309 nan 8.190 nan 0.000 0.456 191 I N -0.025 120.543 120.570 -0.003 0.000 2.252 191 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 191 I C 2.516 178.625 176.117 -0.012 0.000 1.102 191 I CA 1.467 62.767 61.300 -0.000 0.000 1.385 191 I CB -1.189 36.817 38.000 0.011 0.000 1.064 191 I HN 0.324 nan 8.210 nan 0.000 0.414 192 L N 0.972 122.180 121.223 -0.026 0.000 2.046 192 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 192 L C 2.647 179.493 176.870 -0.040 0.000 1.077 192 L CA 2.063 56.882 54.840 -0.035 0.000 0.747 192 L CB -1.729 40.297 42.059 -0.055 0.000 0.896 192 L HN 0.242 nan 8.230 nan 0.000 0.432 193 G N -1.313 107.454 108.800 -0.055 0.000 2.418 193 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 193 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 193 G C 1.706 176.589 174.900 -0.029 0.000 1.158 193 G CA 0.878 45.948 45.100 -0.050 0.000 0.771 193 G HN 0.507 nan 8.290 nan 0.000 0.545 194 A N 0.690 123.489 122.820 -0.036 0.000 1.877 194 A HA 0.059 4.378 4.320 -0.000 0.000 0.216 194 A C 2.448 180.029 177.584 -0.004 0.000 1.186 194 A CA 1.358 53.378 52.037 -0.028 0.000 0.620 194 A CB -0.487 18.498 19.000 -0.026 0.000 0.822 194 A HN 0.350 nan 8.150 nan 0.000 0.443 195 L N -0.709 120.514 121.223 -0.001 0.000 2.042 195 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 195 L C 3.068 179.942 176.870 0.007 0.000 1.076 195 L CA 1.127 55.971 54.840 0.007 0.000 0.749 195 L CB -0.550 41.513 42.059 0.007 0.000 0.893 195 L HN 0.450 nan 8.230 nan 0.000 0.432 196 A N 0.012 122.833 122.820 0.002 0.000 2.024 196 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 196 A C 2.495 180.088 177.584 0.016 0.000 1.164 196 A CA 1.864 53.905 52.037 0.008 0.000 0.643 196 A CB -0.663 18.340 19.000 0.005 0.000 0.806 196 A HN 0.559 nan 8.150 nan 0.000 0.451 197 S N -1.374 114.335 115.700 0.015 0.000 2.442 197 S HA 0.205 4.675 4.470 -0.000 0.000 0.236 197 S C 1.698 176.309 174.600 0.018 0.000 1.007 197 S CA 1.401 59.611 58.200 0.018 0.000 0.965 197 S CB -0.806 62.403 63.200 0.014 0.000 0.773 197 S HN 2.000 nan 8.310 nan 0.000 0.504 198 G N 1.373 110.183 108.800 0.017 0.000 2.168 198 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 198 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 198 G C 0.771 175.682 174.900 0.019 0.000 0.977 198 G CA 0.485 45.595 45.100 0.017 0.000 0.659 198 G HN 0.614 nan 8.290 nan 0.000 0.533 199 R N -0.223 120.291 120.500 0.023 0.000 2.509 199 R HA 0.554 4.894 4.340 -0.000 0.000 0.297 199 R C 1.139 177.462 176.300 0.038 0.000 0.951 199 R CA 0.381 56.498 56.100 0.028 0.000 1.103 199 R CB 0.804 31.122 30.300 0.029 0.000 1.283 199 R HN 0.532 nan 8.270 nan 0.000 0.534 200 A N 1.828 124.670 122.820 0.037 0.000 2.454 200 A HA 0.190 4.510 4.320 -0.000 0.000 0.260 200 A C -0.275 177.336 177.584 0.044 0.000 1.106 200 A CA 0.034 52.100 52.037 0.049 0.000 0.780 200 A CB 0.208 19.233 19.000 0.040 0.000 1.044 200 A HN 0.189 nan 8.150 nan 0.000 0.498 201 E N 1.501 121.732 120.200 0.052 0.000 2.227 201 E HA 0.250 4.600 4.350 -0.000 0.000 0.268 201 E C 0.538 177.162 176.600 0.040 0.000 0.990 201 E CA -0.958 55.464 56.400 0.037 0.000 0.856 201 E CB 1.203 30.918 29.700 0.025 0.000 1.159 201 E HN 0.600 nan 8.360 nan 0.000 0.401 202 K N 1.118 121.535 120.400 0.028 0.000 2.052 202 K HA -0.224 4.096 4.320 -0.000 0.000 0.215 202 K C 1.876 178.495 176.600 0.031 0.000 1.053 202 K CA 1.980 58.284 56.287 0.028 0.000 0.934 202 K CB -0.604 31.907 32.500 0.020 0.000 0.717 202 K HN 0.768 nan 8.250 nan 0.000 0.450 203 G N 0.980 109.791 108.800 0.017 0.000 2.422 203 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 203 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 203 G C 1.311 176.223 174.900 0.021 0.000 1.146 203 G CA 0.813 45.915 45.100 0.004 0.000 0.769 203 G HN 0.430 nan 8.290 nan 0.000 0.547 204 E N -0.053 120.178 120.200 0.051 0.000 2.106 204 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 204 E C 2.549 179.279 176.600 0.217 0.000 0.984 204 E CA 0.338 56.843 56.400 0.174 0.000 0.806 204 E CB -0.138 29.712 29.700 0.250 0.000 0.750 204 E HN 0.387 nan 8.360 nan 0.000 0.458 205 L N 0.866 122.163 121.223 0.123 0.000 2.056 205 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 205 L C 2.503 179.429 176.870 0.094 0.000 1.078 205 L CA 1.013 55.909 54.840 0.094 0.000 0.749 205 L CB -0.325 41.771 42.059 0.061 0.000 0.901 205 L HN 0.020 nan 8.230 nan 0.000 0.433 206 K N 0.783 121.232 120.400 0.081 0.000 2.032 206 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 206 K C 2.062 178.722 176.600 0.101 0.000 1.048 206 K CA 1.735 58.066 56.287 0.074 0.000 0.927 206 K CB -0.419 32.113 32.500 0.053 0.000 0.712 206 K HN 0.221 nan 8.250 nan 0.000 0.441 207 A N 0.656 123.550 122.820 0.123 0.000 1.883 207 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 207 A C 2.267 179.988 177.584 0.227 0.000 1.186 207 A CA 1.826 53.964 52.037 0.170 0.000 0.624 207 A CB -0.788 18.316 19.000 0.173 0.000 0.822 207 A HN 0.349 nan 8.150 nan 0.000 0.444 208 L N -1.000 120.354 121.223 0.218 0.000 2.093 208 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 208 L C 2.892 179.871 176.870 0.180 0.000 1.085 208 L CA 1.375 56.314 54.840 0.165 0.000 0.755 208 L CB -0.559 41.534 42.059 0.057 0.000 0.904 208 L HN 0.502 nan 8.230 nan 0.000 0.435 209 Q N -0.593 119.283 119.800 0.127 0.000 2.061 209 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 209 Q C 2.198 178.255 176.000 0.094 0.000 0.984 209 Q CA 2.203 58.061 55.803 0.092 0.000 0.846 209 Q CB -0.239 28.538 28.738 0.066 0.000 0.902 209 Q HN 0.488 nan 8.270 nan 0.000 0.421 210 T N 0.260 114.882 114.554 0.114 0.000 2.708 210 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 210 T C 1.466 176.229 174.700 0.105 0.000 1.037 210 T CA 1.452 63.613 62.100 0.101 0.000 1.146 210 T CB -0.551 68.385 68.868 0.114 0.000 0.865 210 T HN 0.389 nan 8.240 nan 0.000 0.435 211 Y N 2.315 122.640 120.300 0.042 0.000 2.081 211 Y HA -0.176 4.374 4.550 -0.000 0.000 0.280 211 Y C 2.544 178.445 175.900 0.002 0.000 1.163 211 Y CA 1.324 59.437 58.100 0.023 0.000 1.135 211 Y CB -0.800 37.675 38.460 0.025 0.000 0.970 211 Y HN 0.173 nan 8.280 nan 0.000 0.498 212 A N 0.254 123.085 122.820 0.018 0.000 1.902 212 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 212 A C 2.112 179.627 177.584 -0.115 0.000 1.181 212 A CA 1.812 53.804 52.037 -0.076 0.000 0.623 212 A CB -0.682 18.354 19.000 0.061 0.000 0.818 212 A HN 0.597 nan 8.150 nan 0.000 0.443 213 Q N -0.544 119.220 119.800 -0.061 0.000 2.079 213 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 213 Q C 2.450 178.394 176.000 -0.092 0.000 0.974 213 Q CA 1.592 57.364 55.803 -0.051 0.000 0.840 213 Q CB -0.717 28.012 28.738 -0.014 0.000 0.898 213 Q HN 0.659 nan 8.270 nan 0.000 0.430 214 A N 1.445 124.184 122.820 -0.135 0.000 1.877 214 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 214 A C 2.109 179.531 177.584 -0.269 0.000 1.186 214 A CA 1.579 53.505 52.037 -0.184 0.000 0.620 214 A CB -0.806 18.099 19.000 -0.159 0.000 0.822 214 A HN 0.490 nan 8.150 nan 0.000 0.443 215 I N -2.371 117.974 120.570 -0.376 0.000 2.394 215 I HA 0.050 4.220 4.170 -0.000 0.000 0.251 215 I C 2.196 178.212 176.117 -0.169 0.000 1.136 215 I CA 1.317 62.381 61.300 -0.394 0.000 1.425 215 I CB -0.939 36.738 38.000 -0.538 0.000 1.079 215 I HN 0.133 nan 8.210 nan 0.000 0.425 216 G N 2.228 110.992 108.800 -0.060 0.000 2.459 216 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 216 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 216 G C 1.703 176.619 174.900 0.026 0.000 1.183 216 G CA 1.112 46.249 45.100 0.061 0.000 0.776 216 G HN 0.423 nan 8.290 nan 0.000 0.552 217 L N 0.551 121.737 121.223 -0.063 0.000 2.093 217 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 217 L C 3.444 180.168 176.870 -0.244 0.000 1.085 217 L CA 0.849 55.618 54.840 -0.118 0.000 0.755 217 L CB -0.423 41.553 42.059 -0.139 0.000 0.904 217 L HN 0.329 nan 8.230 nan 0.000 0.435 218 A N 0.065 122.712 122.820 -0.288 0.000 1.908 218 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 218 A C 2.024 179.455 177.584 -0.255 0.000 1.181 218 A CA 1.622 53.450 52.037 -0.349 0.000 0.627 218 A CB -0.825 17.939 19.000 -0.393 0.000 0.818 218 A HN 0.280 nan 8.150 nan 0.000 0.445 219 F N 0.260 120.103 119.950 -0.178 0.000 2.095 219 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 219 F C 2.857 178.572 175.800 -0.141 0.000 1.104 219 F CA 1.931 59.851 58.000 -0.132 0.000 1.232 219 F CB -0.359 38.575 39.000 -0.110 0.000 0.987 219 F HN 0.254 nan 8.300 nan 0.000 0.475 220 Q N -0.203 119.610 119.800 0.022 0.000 2.079 220 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 220 Q C 2.588 178.585 176.000 -0.006 0.000 0.974 220 Q CA 1.444 57.206 55.803 -0.068 0.000 0.840 220 Q CB -0.923 27.672 28.738 -0.238 0.000 0.898 220 Q HN 0.310 nan 8.270 nan 0.000 0.430 221 V N 1.239 121.018 119.914 -0.225 0.000 2.295 221 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 221 V C 2.444 178.497 176.094 -0.069 0.000 1.049 221 V CA 2.060 64.183 62.300 -0.295 0.000 1.024 221 V CB -0.626 30.863 31.823 -0.558 0.000 0.648 221 V HN 0.295 nan 8.190 nan 0.000 0.447 222 Q N 0.382 120.125 119.800 -0.095 0.000 2.096 222 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 222 Q C 1.837 177.842 176.000 0.008 0.000 0.982 222 Q CA 2.132 57.903 55.803 -0.053 0.000 0.850 222 Q CB -0.535 28.148 28.738 -0.093 0.000 0.901 222 Q HN 0.636 nan 8.270 nan 0.000 0.422 223 D N 0.183 120.606 120.400 0.039 0.000 2.116 223 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 223 D C 1.345 177.687 176.300 0.070 0.000 0.998 223 D CA 1.547 55.581 54.000 0.056 0.000 0.836 223 D CB -0.320 40.514 40.800 0.057 0.000 0.951 223 D HN 0.358 nan 8.370 nan 0.000 0.449 224 D N -0.084 120.383 120.400 0.112 0.000 2.144 224 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 224 D C 2.273 178.633 176.300 0.100 0.000 0.984 224 D CA 0.317 54.401 54.000 0.139 0.000 0.834 224 D CB -0.252 40.701 40.800 0.256 0.000 0.955 224 D HN 0.273 nan 8.370 nan 0.000 0.465 225 I N 0.344 120.962 120.570 0.080 0.000 2.179 225 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 225 I C 2.298 178.436 176.117 0.034 0.000 1.088 225 I CA 0.725 62.056 61.300 0.053 0.000 1.357 225 I CB -0.112 37.905 38.000 0.028 0.000 1.051 225 I HN -0.016 nan 8.210 nan 0.000 0.409 226 L N 0.080 121.319 121.223 0.026 0.000 2.083 226 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 226 L C 2.127 179.012 176.870 0.026 0.000 1.083 226 L CA 1.105 55.956 54.840 0.018 0.000 0.752 226 L CB -0.714 41.352 42.059 0.012 0.000 0.899 226 L HN 0.260 nan 8.230 nan 0.000 0.433 227 D N -0.183 120.239 120.400 0.037 0.000 2.097 227 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 227 D C 2.338 178.658 176.300 0.033 0.000 0.989 227 D CA 1.177 55.199 54.000 0.037 0.000 0.827 227 D CB -0.227 40.601 40.800 0.046 0.000 0.966 227 D HN 0.088 nan 8.370 nan 0.000 0.456 228 V N 1.039 120.976 119.914 0.038 0.000 2.343 228 V HA -0.206 3.913 4.120 -0.000 0.000 0.247 228 V C 2.253 178.361 176.094 0.025 0.000 1.051 228 V CA 1.614 63.934 62.300 0.033 0.000 1.036 228 V CB -0.422 31.425 31.823 0.040 0.000 0.654 228 V HN 0.190 nan 8.190 nan 0.000 0.451 229 E N -0.285 119.928 120.200 0.022 0.000 2.106 229 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 229 E C 2.405 179.013 176.600 0.013 0.000 0.984 229 E CA 1.339 57.749 56.400 0.015 0.000 0.806 229 E CB -0.192 29.514 29.700 0.010 0.000 0.750 229 E HN 0.523 nan 8.360 nan 0.000 0.458 230 S N 0.723 116.432 115.700 0.015 0.000 2.355 230 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 230 S C 1.482 176.091 174.600 0.015 0.000 1.031 230 S CA 1.424 59.633 58.200 0.014 0.000 0.993 230 S CB -0.161 63.048 63.200 0.016 0.000 0.859 230 S HN 0.149 nan 8.310 nan 0.000 0.453 231 D N 0.883 121.293 120.400 0.017 0.000 2.117 231 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 231 D C 2.093 178.401 176.300 0.014 0.000 0.987 231 D CA 1.619 55.628 54.000 0.016 0.000 0.829 231 D CB -1.019 39.792 40.800 0.019 0.000 0.961 231 D HN 0.420 nan 8.370 nan 0.000 0.460 232 T N 0.666 115.229 114.554 0.014 0.000 2.720 232 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 232 T C 2.006 176.712 174.700 0.010 0.000 1.037 232 T CA 1.580 63.687 62.100 0.012 0.000 1.144 232 T CB -0.312 68.564 68.868 0.012 0.000 0.864 232 T HN 0.215 nan 8.240 nan 0.000 0.444 233 A N 1.335 124.161 122.820 0.010 0.000 1.933 233 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 233 A C 2.502 180.091 177.584 0.008 0.000 1.175 233 A CA 1.960 54.002 52.037 0.008 0.000 0.628 233 A CB -0.879 18.126 19.000 0.008 0.000 0.814 233 A HN 0.543 nan 8.150 nan 0.000 0.444 234 T N -0.859 113.700 114.554 0.009 0.000 3.010 234 T HA 0.363 4.713 4.350 -0.000 0.000 0.252 234 T C 0.774 175.480 174.700 0.009 0.000 1.047 234 T CA 0.441 62.547 62.100 0.009 0.000 1.140 234 T CB -0.145 68.729 68.868 0.010 0.000 0.885 234 T HN 0.255 nan 8.240 nan 0.000 0.464 249 T N -2.164 112.335 114.554 -0.091 0.000 2.901 249 T HA 0.530 4.880 4.350 -0.000 0.000 0.293 249 T C 0.550 175.185 174.700 -0.107 0.000 1.084 249 T CA -0.584 61.472 62.100 -0.072 0.000 1.008 249 T CB 1.377 70.266 68.868 0.036 0.000 1.170 249 T HN 0.067 nan 8.240 nan 0.000 0.509 250 Y N 0.748 121.113 120.300 0.107 0.000 2.181 250 Y HA 0.104 4.654 4.550 -0.000 0.000 0.288 250 Y C -0.754 175.192 175.900 0.075 0.000 1.146 250 Y CA 1.210 59.377 58.100 0.111 0.000 1.164 250 Y CB -1.912 36.649 38.460 0.169 0.000 0.982 250 Y HN 0.520 nan 8.280 nan 0.000 0.515 251 P HA -0.148 nan 4.420 nan 0.000 0.218 251 P C 1.348 178.689 177.300 0.069 0.000 1.149 251 P CA 2.135 65.305 63.100 0.117 0.000 0.817 251 P CB -0.075 31.682 31.700 0.096 0.000 0.785 252 A N -0.774 122.074 122.820 0.047 0.000 1.930 252 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 252 A C 2.132 179.722 177.584 0.010 0.000 1.175 252 A CA 1.355 53.403 52.037 0.019 0.000 0.627 252 A CB -1.549 17.453 19.000 0.003 0.000 0.815 252 A HN 0.121 nan 8.150 nan 0.000 0.443 253 L N -1.238 119.988 121.223 0.006 0.000 2.131 253 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 253 L C 2.133 179.011 176.870 0.014 0.000 1.087 253 L CA 0.738 55.576 54.840 -0.003 0.000 0.767 253 L CB -0.178 41.864 42.059 -0.029 0.000 0.917 253 L HN 0.315 nan 8.230 nan 0.000 0.441 254 L N -1.275 119.974 121.223 0.044 0.000 2.575 254 L HA 0.367 4.707 4.340 -0.000 0.000 0.228 254 L C 0.745 177.634 176.870 0.031 0.000 1.075 254 L CA 0.133 54.994 54.840 0.035 0.000 0.867 254 L CB 0.091 42.187 42.059 0.063 0.000 1.097 254 L HN 0.303 nan 8.230 nan 0.000 0.485 255 G N 0.413 109.236 108.800 0.040 0.000 2.721 255 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 255 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 255 G C -0.031 174.899 174.900 0.050 0.000 1.236 255 G CA -0.225 44.896 45.100 0.035 0.000 0.786 255 G HN -0.005 nan 8.290 nan 0.000 0.616 256 L N 2.202 123.452 121.223 0.045 0.000 2.042 256 L HA 0.159 4.499 4.340 -0.000 0.000 0.210 256 L C 3.086 179.983 176.870 0.044 0.000 1.076 256 L CA 3.551 58.420 54.840 0.049 0.000 0.749 256 L CB -0.920 41.161 42.059 0.037 0.000 0.893 256 L HN 1.554 nan 8.230 nan 0.000 0.432 257 A N -0.570 122.270 122.820 0.033 0.000 1.883 257 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 257 A C 2.446 180.051 177.584 0.035 0.000 1.186 257 A CA 2.090 54.144 52.037 0.027 0.000 0.624 257 A CB -1.259 17.753 19.000 0.019 0.000 0.822 257 A HN 0.577 nan 8.150 nan 0.000 0.444 258 A N -0.366 122.476 122.820 0.037 0.000 1.930 258 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 258 A C 2.490 180.122 177.584 0.080 0.000 1.175 258 A CA 1.969 54.030 52.037 0.040 0.000 0.627 258 A CB -0.965 18.045 19.000 0.018 0.000 0.815 258 A HN 1.066 nan 8.150 nan 0.000 0.443 259 A N -0.080 122.800 122.820 0.100 0.000 1.902 259 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 259 A C 2.126 179.779 177.584 0.115 0.000 1.181 259 A CA 1.788 53.918 52.037 0.155 0.000 0.623 259 A CB -0.427 18.670 19.000 0.162 0.000 0.818 259 A HN 0.516 nan 8.150 nan 0.000 0.443 260 K N -0.828 119.612 120.400 0.067 0.000 2.026 260 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 260 K C 2.095 178.713 176.600 0.031 0.000 1.048 260 K CA 1.646 57.951 56.287 0.031 0.000 0.929 260 K CB -0.155 32.356 32.500 0.018 0.000 0.713 260 K HN 0.441 nan 8.250 nan 0.000 0.439 261 E N 0.226 120.457 120.200 0.052 0.000 2.085 261 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 261 E C 1.773 178.434 176.600 0.101 0.000 0.994 261 E CA 1.119 57.553 56.400 0.056 0.000 0.801 261 E CB -0.257 29.474 29.700 0.051 0.000 0.743 261 E HN 0.248 nan 8.360 nan 0.000 0.453 262 Y N 0.388 120.665 120.300 -0.038 0.000 2.181 262 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 262 Y C 2.039 177.883 175.900 -0.093 0.000 1.146 262 Y CA 1.373 59.437 58.100 -0.059 0.000 1.164 262 Y CB -0.900 37.526 38.460 -0.057 0.000 0.982 262 Y HN 0.084 nan 8.280 nan 0.000 0.515 263 A N 0.027 122.777 122.820 -0.116 0.000 1.902 263 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 263 A C 2.397 179.869 177.584 -0.186 0.000 1.181 263 A CA 1.849 53.746 52.037 -0.233 0.000 0.623 263 A CB -1.148 17.755 19.000 -0.163 0.000 0.818 263 A HN 0.511 nan 8.150 nan 0.000 0.443 264 L N -0.920 120.244 121.223 -0.099 0.000 2.083 264 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 264 L C 2.649 179.478 176.870 -0.070 0.000 1.083 264 L CA 1.728 56.523 54.840 -0.076 0.000 0.752 264 L CB -0.523 41.513 42.059 -0.038 0.000 0.899 264 L HN 0.572 nan 8.230 nan 0.000 0.433 265 E N 0.685 120.858 120.200 -0.046 0.000 2.085 265 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 265 E C 2.342 178.891 176.600 -0.086 0.000 0.994 265 E CA 1.231 57.618 56.400 -0.022 0.000 0.801 265 E CB -0.022 29.730 29.700 0.087 0.000 0.743 265 E HN 0.450 nan 8.360 nan 0.000 0.453 266 L N 0.458 121.557 121.223 -0.207 0.000 2.056 266 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 266 L C 2.948 179.704 176.870 -0.190 0.000 1.078 266 L CA 1.244 55.929 54.840 -0.258 0.000 0.749 266 L CB -0.504 41.289 42.059 -0.443 0.000 0.901 266 L HN 0.142 nan 8.230 nan 0.000 0.433 267 R N 0.433 120.825 120.500 -0.180 0.000 2.096 267 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 267 R C 1.783 178.048 176.300 -0.059 0.000 1.139 267 R CA 2.292 58.312 56.100 -0.133 0.000 0.952 267 R CB -0.318 29.910 30.300 -0.120 0.000 0.854 267 R HN 0.326 nan 8.270 nan 0.000 0.436 268 D N 0.384 120.759 120.400 -0.041 0.000 2.144 268 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 268 D C 2.078 178.403 176.300 0.042 0.000 0.984 268 D CA 1.150 55.154 54.000 0.007 0.000 0.834 268 D CB -0.229 40.570 40.800 -0.002 0.000 0.955 268 D HN 0.439 nan 8.370 nan 0.000 0.465 269 Q N 0.251 120.054 119.800 0.004 0.000 2.084 269 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 269 Q C 2.216 178.267 176.000 0.086 0.000 0.978 269 Q CA 1.447 57.269 55.803 0.033 0.000 0.844 269 Q CB -0.112 28.619 28.738 -0.012 0.000 0.898 269 Q HN 0.237 nan 8.270 nan 0.000 0.426 270 A N 0.820 123.659 122.820 0.031 0.000 1.898 270 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 270 A C 2.070 179.809 177.584 0.259 0.000 1.181 270 A CA 1.060 53.153 52.037 0.094 0.000 0.620 270 A CB -0.651 18.268 19.000 -0.135 0.000 0.819 270 A HN 0.276 nan 8.150 nan 0.000 0.442 271 L N -1.735 119.589 121.223 0.167 0.000 2.046 271 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 271 L C 2.625 179.582 176.870 0.145 0.000 1.077 271 L CA 1.800 56.729 54.840 0.148 0.000 0.747 271 L CB -0.662 41.453 42.059 0.093 0.000 0.896 271 L HN 0.594 nan 8.230 nan 0.000 0.432 272 H N -0.038 119.072 119.070 0.066 0.000 2.387 272 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 272 H C 2.163 177.532 175.328 0.068 0.000 1.090 272 H CA 1.416 57.495 56.048 0.051 0.000 1.332 272 H CB 0.129 29.912 29.762 0.034 0.000 1.386 272 H HN 0.299 nan 8.280 nan 0.000 0.516 273 A N 0.211 123.149 122.820 0.196 0.000 2.019 273 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 273 A C 2.065 179.742 177.584 0.155 0.000 1.164 273 A CA 1.310 53.451 52.037 0.174 0.000 0.644 273 A CB -0.558 18.585 19.000 0.239 0.000 0.805 273 A HN 0.485 nan 8.150 nan 0.000 0.449 274 L N -1.131 120.189 121.223 0.162 0.000 2.591 274 L HA 0.069 4.408 4.340 -0.000 0.000 0.228 274 L C 2.220 179.161 176.870 0.118 0.000 1.133 274 L CA -0.106 54.885 54.840 0.251 0.000 0.880 274 L CB -0.282 41.848 42.059 0.120 0.000 1.033 274 L HN 0.338 nan 8.230 nan 0.000 0.450 275 R N 0.810 121.271 120.500 -0.065 0.000 2.127 275 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 275 R C -0.455 175.723 176.300 -0.203 0.000 1.134 275 R CA 1.183 57.192 56.100 -0.152 0.000 0.975 275 R CB -1.259 28.875 30.300 -0.278 0.000 0.865 275 R HN 0.370 nan 8.270 nan 0.000 0.447 276 P HA -0.035 nan 4.420 nan 0.000 0.242 276 P C -0.444 176.484 177.300 -0.620 0.000 1.197 276 P CA 0.841 63.628 63.100 -0.522 0.000 0.765 276 P CB 0.110 31.385 31.700 -0.709 0.000 0.936 277 F N 0.457 120.362 119.950 -0.075 0.000 2.458 277 F HA 0.271 4.798 4.527 0.000 0.000 0.330 277 F C 1.278 177.036 175.800 -0.069 0.000 1.082 277 F CA -1.274 56.682 58.000 -0.074 0.000 0.995 277 F CB 0.793 39.735 39.000 -0.097 0.000 1.170 277 F HN -0.190 nan 8.300 nan 0.000 0.478 278 D N 1.423 121.900 120.400 0.129 0.000 2.403 278 D HA 0.211 4.851 4.640 -0.000 0.000 0.278 278 D C 1.267 177.587 176.300 0.034 0.000 1.230 278 D CA -0.166 53.865 54.000 0.051 0.000 1.062 278 D CB -0.246 40.572 40.800 0.030 0.000 1.119 278 D HN 0.499 nan 8.370 nan 0.000 0.557 279 A N -0.745 122.080 122.820 0.008 0.000 2.070 279 A HA 0.085 4.405 4.320 -0.000 0.000 0.220 279 A C 2.125 179.690 177.584 -0.031 0.000 1.159 279 A CA 2.009 54.039 52.037 -0.012 0.000 0.656 279 A CB -1.302 17.692 19.000 -0.011 0.000 0.800 279 A HN 0.653 nan 8.150 nan 0.000 0.453 280 A N -0.547 122.260 122.820 -0.022 0.000 2.125 280 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 280 A C 2.034 179.553 177.584 -0.109 0.000 1.156 280 A CA 1.437 53.447 52.037 -0.047 0.000 0.671 280 A CB -0.526 18.461 19.000 -0.023 0.000 0.794 280 A HN 1.028 nan 8.150 nan 0.000 0.459 281 A N -0.830 121.922 122.820 -0.113 0.000 2.307 281 A HA 0.286 4.606 4.320 -0.000 0.000 0.218 281 A C 1.538 179.003 177.584 -0.198 0.000 1.228 281 A CA 0.946 52.859 52.037 -0.207 0.000 0.857 281 A CB -0.244 18.638 19.000 -0.197 0.000 0.897 281 A HN 0.413 nan 8.150 nan 0.000 0.495 282 E N 1.273 121.382 120.200 -0.152 0.000 2.097 282 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 282 E C -0.864 175.619 176.600 -0.195 0.000 1.000 282 E CA 2.071 58.390 56.400 -0.135 0.000 0.804 282 E CB -0.885 28.758 29.700 -0.094 0.000 0.740 282 E HN 0.438 nan 8.360 nan 0.000 0.454 283 P HA -0.127 nan 4.420 nan 0.000 0.218 283 P C 1.141 178.271 177.300 -0.284 0.000 1.148 283 P CA 1.114 63.943 63.100 -0.452 0.000 0.822 283 P CB -0.034 31.008 31.700 -1.098 0.000 0.784 284 L N -1.212 119.842 121.223 -0.283 0.000 2.093 284 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 284 L C 2.616 179.459 176.870 -0.043 0.000 1.085 284 L CA 1.425 56.134 54.840 -0.218 0.000 0.755 284 L CB -0.585 41.128 42.059 -0.576 0.000 0.904 284 L HN -0.088 nan 8.230 nan 0.000 0.435 285 R N 0.116 120.569 120.500 -0.079 0.000 2.075 285 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 285 R C 2.171 178.485 176.300 0.023 0.000 1.126 285 R CA 1.336 57.440 56.100 0.007 0.000 0.963 285 R CB -0.258 30.031 30.300 -0.019 0.000 0.858 285 R HN 0.426 nan 8.270 nan 0.000 0.435 286 E N 0.697 120.889 120.200 -0.013 0.000 2.077 286 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 286 E C 1.938 178.571 176.600 0.055 0.000 0.989 286 E CA 0.935 57.342 56.400 0.011 0.000 0.800 286 E CB -0.103 29.585 29.700 -0.020 0.000 0.746 286 E HN 0.096 nan 8.360 nan 0.000 0.452 287 L N 0.959 122.209 121.223 0.044 0.000 2.046 287 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 287 L C 2.203 179.113 176.870 0.067 0.000 1.077 287 L CA 2.005 56.892 54.840 0.079 0.000 0.747 287 L CB -0.570 41.543 42.059 0.091 0.000 0.896 287 L HN 0.048 nan 8.230 nan 0.000 0.432 288 A N -0.417 122.437 122.820 0.057 0.000 1.902 288 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 288 A C 2.420 179.970 177.584 -0.057 0.000 1.181 288 A CA 1.855 53.868 52.037 -0.041 0.000 0.623 288 A CB -0.551 18.471 19.000 0.037 0.000 0.818 288 A HN 0.517 nan 8.150 nan 0.000 0.443 289 R N -2.183 118.319 120.500 0.004 0.000 2.075 289 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 289 R C 2.183 178.478 176.300 -0.010 0.000 1.126 289 R CA 1.598 57.693 56.100 -0.008 0.000 0.963 289 R CB -0.598 29.712 30.300 0.017 0.000 0.858 289 R HN 0.720 nan 8.270 nan 0.000 0.435 290 Y N 1.832 122.089 120.300 -0.071 0.000 2.151 290 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 290 Y C 1.969 177.812 175.900 -0.094 0.000 1.166 290 Y CA 1.519 59.585 58.100 -0.057 0.000 1.163 290 Y CB -0.299 38.146 38.460 -0.024 0.000 0.974 290 Y HN -0.056 nan 8.280 nan 0.000 0.511 291 I N -0.016 120.443 120.570 -0.186 0.000 2.248 291 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 291 I C 2.075 177.985 176.117 -0.345 0.000 1.107 291 I CA 1.873 62.956 61.300 -0.361 0.000 1.373 291 I CB -0.494 37.167 38.000 -0.566 0.000 1.055 291 I HN 0.354 nan 8.210 nan 0.000 0.418 292 V N -2.945 116.808 119.914 -0.268 0.000 3.647 292 V HA 0.193 4.312 4.120 -0.000 0.000 0.279 292 V C 0.889 176.874 176.094 -0.182 0.000 1.314 292 V CA -0.079 62.099 62.300 -0.203 0.000 1.125 292 V CB -0.731 30.998 31.823 -0.157 0.000 0.907 292 V HN 0.233 nan 8.190 nan 0.000 0.434 293 E N 0.000 120.061 120.200 -0.232 0.000 2.725 293 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 293 E CA 0.000 56.293 56.400 -0.179 0.000 0.976 293 E CB 0.000 29.609 29.700 -0.152 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440