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 1r4z_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.333 175.328 0.009 0.000 0.993 3 H CA 0.000 55.983 56.048 -0.109 0.000 1.023 3 H CB 0.000 29.569 29.762 -0.322 0.000 1.292 4 N N 2.680 121.485 118.700 0.175 0.000 2.415 4 N HA 0.110 4.855 4.740 0.008 0.000 0.248 4 N C -2.423 173.191 175.510 0.174 0.000 1.271 4 N CA -1.220 51.905 53.050 0.124 0.000 0.913 4 N CB 0.430 38.966 38.487 0.082 0.000 1.129 4 N HN 0.286 nan 8.380 nan 0.000 0.444 5 P HA 0.082 nan 4.420 nan 0.000 0.269 5 P C -0.586 176.808 177.300 0.156 0.000 1.209 5 P CA -0.075 63.134 63.100 0.182 0.000 0.776 5 P CB 0.669 32.421 31.700 0.087 0.000 0.876 6 V N 3.772 123.806 119.914 0.200 0.000 2.417 6 V HA 0.258 4.383 4.120 0.008 0.000 0.291 6 V C 0.075 176.226 176.094 0.094 0.000 1.024 6 V CA -0.556 61.801 62.300 0.095 0.000 0.861 6 V CB 1.895 33.726 31.823 0.013 0.000 0.985 6 V HN 0.205 nan 8.190 nan 0.000 0.436 7 V N 6.481 126.410 119.914 0.025 0.000 2.370 7 V HA 0.465 4.590 4.120 0.008 0.000 0.283 7 V C 0.043 176.051 176.094 -0.145 0.000 1.023 7 V CA -0.356 61.965 62.300 0.037 0.000 0.857 7 V CB 1.541 33.408 31.823 0.073 0.000 0.985 7 V HN 0.829 nan 8.190 nan 0.000 0.443 8 M N 5.158 124.566 119.600 -0.320 0.000 2.238 8 M HA 0.543 5.028 4.480 0.008 0.000 0.350 8 M C -0.941 174.973 176.300 -0.643 0.000 1.138 8 M CA -0.569 54.260 55.300 -0.785 0.000 1.040 8 M CB 1.862 33.567 32.600 -1.491 0.000 1.639 8 M HN 0.347 nan 8.290 nan 0.000 0.451 9 V N 2.890 122.568 119.914 -0.394 0.000 2.350 9 V HA 0.271 4.396 4.120 0.008 0.000 0.285 9 V C -0.290 175.971 176.094 0.278 0.000 1.014 9 V CA -0.907 61.323 62.300 -0.115 0.000 0.831 9 V CB 0.585 32.406 31.823 -0.003 0.000 1.000 9 V HN 0.915 nan 8.190 nan 0.000 0.433 10 H N 2.760 122.022 119.070 0.320 0.000 2.581 10 H HA 0.777 5.338 4.556 0.008 0.000 0.369 10 H C 0.524 176.039 175.328 0.313 0.000 1.351 10 H CA 0.190 56.456 56.048 0.364 0.000 1.434 10 H CB 0.802 30.688 29.762 0.207 0.000 1.558 10 H HN 0.642 nan 8.280 nan 0.000 0.608 11 G N -0.302 108.800 108.800 0.504 0.000 2.583 11 G HA2 0.391 4.356 3.960 0.008 0.000 0.280 11 G HA3 0.391 4.356 3.960 0.008 0.000 0.280 11 G C -0.328 174.781 174.900 0.349 0.000 1.376 11 G CA -1.193 44.098 45.100 0.317 0.000 1.043 11 G HN 0.736 nan 8.290 nan 0.000 0.538 12 I N 1.221 121.889 120.570 0.163 0.000 2.662 12 I HA 0.202 4.377 4.170 0.008 0.000 0.285 12 I C 1.556 177.746 176.117 0.122 0.000 1.161 12 I CA 1.674 63.041 61.300 0.113 0.000 1.415 12 I CB 0.361 38.381 38.000 0.033 0.000 1.385 12 I HN 0.892 nan 8.210 nan 0.000 0.552 13 G N 4.137 113.009 108.800 0.119 0.000 2.184 13 G HA2 -0.205 3.760 3.960 0.008 0.000 0.264 13 G HA3 -0.205 3.760 3.960 0.008 0.000 0.264 13 G C 0.550 175.465 174.900 0.025 0.000 0.975 13 G CA 0.022 45.166 45.100 0.073 0.000 0.642 13 G HN 0.974 nan 8.290 nan 0.000 0.536 14 G N -0.702 108.106 108.800 0.013 0.000 2.508 14 G HA2 0.900 4.865 3.960 0.008 0.000 0.278 14 G HA3 0.900 4.865 3.960 0.008 0.000 0.278 14 G C 0.059 174.510 174.900 -0.748 0.000 1.389 14 G CA 0.599 45.578 45.100 -0.201 0.000 1.050 14 G HN 1.765 nan 8.290 nan 0.000 0.522 15 A N -2.151 120.207 122.820 -0.771 0.000 2.601 15 A HA 0.595 4.920 4.320 0.008 0.000 0.291 15 A C 1.012 178.404 177.584 -0.321 0.000 1.075 15 A CA 0.573 52.216 52.037 -0.658 0.000 0.671 15 A CB 0.560 19.440 19.000 -0.200 0.000 1.277 15 A HN 1.587 nan 8.150 nan 0.000 0.417 16 S N -0.246 115.247 115.700 -0.346 0.000 2.400 16 S HA -0.150 4.325 4.470 0.008 0.000 0.232 16 S C 1.328 175.866 174.600 -0.103 0.000 1.025 16 S CA 2.170 60.255 58.200 -0.191 0.000 0.993 16 S CB -0.776 62.193 63.200 -0.385 0.000 0.808 16 S HN 0.711 nan 8.310 nan 0.000 0.478 17 F N 3.025 123.004 119.950 0.048 0.000 2.408 17 F HA 0.062 4.595 4.527 0.010 0.000 0.300 17 F C 2.086 177.898 175.800 0.020 0.000 1.090 17 F CA 0.184 58.208 58.000 0.039 0.000 1.427 17 F CB -1.163 37.842 39.000 0.008 0.000 1.070 17 F HN 0.195 nan 8.300 nan 0.000 0.549 18 N N -0.091 118.649 118.700 0.067 0.000 2.364 18 N HA -0.158 4.587 4.740 0.008 0.000 0.183 18 N C 1.127 176.403 175.510 -0.390 0.000 1.022 18 N CA 0.988 53.932 53.050 -0.178 0.000 0.883 18 N CB -0.577 37.669 38.487 -0.402 0.000 0.965 18 N HN 0.252 nan 8.380 nan 0.000 0.438 19 F N 0.288 120.208 119.950 -0.049 0.000 2.660 19 F HA 0.367 4.900 4.527 0.009 0.000 0.302 19 F C 1.830 177.622 175.800 -0.013 0.000 1.103 19 F CA -0.524 57.423 58.000 -0.087 0.000 1.340 19 F CB -0.255 38.697 39.000 -0.080 0.000 1.048 19 F HN -0.058 nan 8.300 nan 0.000 0.551 20 A N 0.580 123.512 122.820 0.187 0.000 1.883 20 A HA -0.139 4.186 4.320 0.008 0.000 0.217 20 A C 2.617 180.306 177.584 0.175 0.000 1.186 20 A CA 2.076 54.228 52.037 0.191 0.000 0.624 20 A CB -1.351 17.771 19.000 0.203 0.000 0.822 20 A HN 0.432 nan 8.150 nan 0.000 0.444 21 G N -0.205 108.722 108.800 0.212 0.000 2.421 21 G HA2 -0.177 3.788 3.960 0.008 0.000 0.216 21 G HA3 -0.177 3.788 3.960 0.008 0.000 0.216 21 G C 1.534 176.504 174.900 0.117 0.000 1.171 21 G CA 1.116 46.336 45.100 0.200 0.000 0.775 21 G HN 0.486 nan 8.290 nan 0.000 0.543 22 I N 0.168 120.769 120.570 0.051 0.000 2.315 22 I HA -0.122 4.053 4.170 0.008 0.000 0.248 22 I C 2.820 178.999 176.117 0.104 0.000 1.117 22 I CA 1.019 62.366 61.300 0.078 0.000 1.404 22 I CB -0.144 37.914 38.000 0.095 0.000 1.071 22 I HN 0.109 nan 8.210 nan 0.000 0.419 23 K N 0.522 120.982 120.400 0.100 0.000 2.002 23 K HA -0.141 4.184 4.320 0.008 0.000 0.209 23 K C 2.344 178.984 176.600 0.067 0.000 1.048 23 K CA 1.811 58.133 56.287 0.059 0.000 0.930 23 K CB -0.166 32.379 32.500 0.074 0.000 0.714 23 K HN 0.172 nan 8.250 nan 0.000 0.438 24 S N 0.432 116.192 115.700 0.099 0.000 2.370 24 S HA -0.209 4.266 4.470 0.008 0.000 0.226 24 S C 1.726 176.388 174.600 0.104 0.000 1.033 24 S CA 1.470 59.728 58.200 0.097 0.000 1.011 24 S CB -0.444 62.822 63.200 0.110 0.000 0.852 24 S HN 0.356 nan 8.310 nan 0.000 0.457 25 Y N 2.286 122.596 120.300 0.017 0.000 2.114 25 Y HA -0.094 4.460 4.550 0.008 0.000 0.284 25 Y C 1.897 177.802 175.900 0.009 0.000 1.143 25 Y CA 1.304 59.409 58.100 0.008 0.000 1.135 25 Y CB -0.568 37.878 38.460 -0.023 0.000 0.980 25 Y HN 0.134 nan 8.280 nan 0.000 0.499 26 L N -1.019 120.096 121.223 -0.180 0.000 2.083 26 L HA -0.225 4.120 4.340 0.008 0.000 0.209 26 L C 2.380 179.276 176.870 0.044 0.000 1.083 26 L CA 1.169 55.836 54.840 -0.288 0.000 0.752 26 L CB -0.802 40.975 42.059 -0.471 0.000 0.899 26 L HN 0.151 nan 8.230 nan 0.000 0.433 27 V N -0.857 119.086 119.914 0.048 0.000 2.343 27 V HA -0.278 3.847 4.120 0.008 0.000 0.247 27 V C 2.553 178.681 176.094 0.057 0.000 1.051 27 V CA 2.059 64.417 62.300 0.096 0.000 1.036 27 V CB -0.417 31.444 31.823 0.063 0.000 0.654 27 V HN 0.384 nan 8.190 nan 0.000 0.451 28 S N -0.694 115.001 115.700 -0.009 0.000 2.419 28 S HA -0.184 4.291 4.470 0.008 0.000 0.233 28 S C 1.789 176.364 174.600 -0.041 0.000 1.016 28 S CA 1.012 59.196 58.200 -0.026 0.000 0.974 28 S CB -0.247 62.933 63.200 -0.034 0.000 0.786 28 S HN 0.572 nan 8.310 nan 0.000 0.492 29 Q N -0.304 119.453 119.800 -0.072 0.000 2.403 29 Q HA 0.240 4.585 4.340 0.008 0.000 0.203 29 Q C 1.415 177.511 176.000 0.160 0.000 0.932 29 Q CA 0.628 56.444 55.803 0.022 0.000 0.945 29 Q CB 0.528 29.239 28.738 -0.046 0.000 1.045 29 Q HN 0.647 nan 8.270 nan 0.000 0.511 30 G N -0.797 108.088 108.800 0.141 0.000 2.211 30 G HA2 -0.162 3.803 3.960 0.008 0.000 0.201 30 G HA3 -0.162 3.803 3.960 0.008 0.000 0.201 30 G C -0.264 174.653 174.900 0.028 0.000 0.997 30 G CA -0.625 44.492 45.100 0.029 0.000 0.652 30 G HN 0.208 nan 8.290 nan 0.000 0.500 31 W N 2.205 123.529 121.300 0.039 0.000 2.216 31 W HA 0.554 5.218 4.660 0.007 0.000 0.326 31 W C 0.453 176.985 176.519 0.022 0.000 1.319 31 W CA 0.290 57.688 57.345 0.088 0.000 1.213 31 W CB 1.034 30.544 29.460 0.083 0.000 1.171 31 W HN 0.117 nan 8.180 nan 0.000 0.557 32 S N 3.403 119.208 115.700 0.175 0.000 2.549 32 S HA 0.120 4.595 4.470 0.008 0.000 0.279 32 S C 1.363 176.022 174.600 0.098 0.000 1.321 32 S CA -0.463 57.791 58.200 0.090 0.000 1.054 32 S CB 1.318 64.540 63.200 0.037 0.000 0.899 32 S HN 0.385 nan 8.310 nan 0.000 0.497 33 R N 1.835 122.363 120.500 0.046 0.000 2.105 33 R HA -0.122 4.223 4.340 0.008 0.000 0.239 33 R C 1.558 177.820 176.300 -0.062 0.000 1.135 33 R CA 1.575 57.679 56.100 0.006 0.000 0.967 33 R CB -0.317 29.981 30.300 -0.004 0.000 0.861 33 R HN 0.769 nan 8.270 nan 0.000 0.442 34 D N 0.642 121.010 120.400 -0.054 0.000 2.378 34 D HA -0.134 4.511 4.640 0.008 0.000 0.227 34 D C 0.597 176.832 176.300 -0.110 0.000 1.012 34 D CA 0.820 54.754 54.000 -0.110 0.000 0.905 34 D CB 0.054 40.830 40.800 -0.040 0.000 0.895 34 D HN 0.221 nan 8.370 nan 0.000 0.532 35 K N 0.116 120.517 120.400 0.001 0.000 2.438 35 K HA 0.294 4.619 4.320 0.008 0.000 0.205 35 K C 0.036 176.762 176.600 0.210 0.000 1.033 35 K CA -0.188 56.207 56.287 0.180 0.000 1.089 35 K CB 1.258 33.886 32.500 0.214 0.000 0.857 35 K HN 0.089 nan 8.250 nan 0.000 0.522 36 L N 1.779 122.987 121.223 -0.025 0.000 2.319 36 L HA 0.445 4.790 4.340 0.008 0.000 0.281 36 L C -1.048 175.738 176.870 -0.140 0.000 1.005 36 L CA -0.997 53.850 54.840 0.011 0.000 0.828 36 L CB 0.522 42.575 42.059 -0.009 0.000 1.227 36 L HN -0.020 nan 8.230 nan 0.000 0.415 37 Y N 1.670 121.981 120.300 0.020 0.000 2.562 37 Y HA 0.789 5.345 4.550 0.010 0.000 0.343 37 Y C 0.103 176.029 175.900 0.043 0.000 1.025 37 Y CA -1.049 57.107 58.100 0.094 0.000 1.082 37 Y CB 2.272 40.819 38.460 0.145 0.000 1.264 37 Y HN 0.516 nan 8.280 nan 0.000 0.478 38 A N 1.446 124.382 122.820 0.193 0.000 2.408 38 A HA 0.622 4.947 4.320 0.008 0.000 0.295 38 A C -1.444 175.881 177.584 -0.431 0.000 1.040 38 A CA -0.700 51.249 52.037 -0.148 0.000 0.707 38 A CB 1.111 20.029 19.000 -0.136 0.000 1.235 38 A HN 0.621 nan 8.150 nan 0.000 0.418 39 V N 1.739 121.125 119.914 -0.880 0.000 3.083 39 V HA 0.427 4.552 4.120 0.008 0.000 0.306 39 V C -0.689 174.920 176.094 -0.807 0.000 1.077 39 V CA -0.215 61.258 62.300 -1.379 0.000 1.073 39 V CB 1.463 32.341 31.823 -1.574 0.000 1.081 39 V HN 0.847 nan 8.190 nan 0.000 0.474 40 D N 3.561 123.554 120.400 -0.678 0.000 2.549 40 D HA 0.328 4.973 4.640 0.008 0.000 0.251 40 D C -1.191 174.972 176.300 -0.228 0.000 1.153 40 D CA -0.006 53.827 54.000 -0.278 0.000 0.861 40 D CB 1.459 42.167 40.800 -0.153 0.000 1.207 40 D HN 0.309 nan 8.370 nan 0.000 0.543 41 F N 2.003 122.001 119.950 0.080 0.000 2.385 41 F HA 0.265 4.795 4.527 0.005 0.000 0.336 41 F C 1.527 177.276 175.800 -0.086 0.000 1.100 41 F CA -1.003 56.853 58.000 -0.241 0.000 1.116 41 F CB 0.753 39.524 39.000 -0.381 0.000 1.166 41 F HN 0.466 nan 8.300 nan 0.000 0.511 42 W N -0.400 121.046 121.300 0.244 0.000 2.996 42 W HA 0.140 4.803 4.660 0.005 0.000 0.270 42 W C -0.076 176.510 176.519 0.111 0.000 1.280 42 W CA -0.099 57.331 57.345 0.142 0.000 1.549 42 W CB -0.292 29.222 29.460 0.091 0.000 1.079 42 W HN 0.331 nan 8.180 nan 0.000 0.629 43 D N 2.958 123.246 120.400 -0.188 0.000 2.342 43 D HA 0.013 4.658 4.640 0.008 0.000 0.260 43 D C 1.165 177.462 176.300 -0.006 0.000 1.278 43 D CA 0.334 54.279 54.000 -0.092 0.000 0.910 43 D CB 1.140 41.672 40.800 -0.447 0.000 1.079 43 D HN -0.255 nan 8.370 nan 0.000 0.496 44 K N 1.827 122.280 120.400 0.087 0.000 2.515 44 K HA -0.046 4.278 4.320 0.008 0.000 0.196 44 K C 1.562 178.179 176.600 0.029 0.000 1.038 44 K CA 0.589 56.919 56.287 0.072 0.000 0.967 44 K CB -0.151 32.400 32.500 0.086 0.000 0.780 44 K HN 0.535 nan 8.250 nan 0.000 0.483 45 T N -3.932 110.620 114.554 -0.003 0.000 3.040 45 T HA 0.179 4.533 4.350 0.008 0.000 0.250 45 T C 1.286 175.939 174.700 -0.080 0.000 1.058 45 T CA 0.479 62.562 62.100 -0.027 0.000 0.988 45 T CB 0.247 69.104 68.868 -0.019 0.000 0.993 45 T HN 0.216 nan 8.240 nan 0.000 0.519 46 G N 2.726 111.445 108.800 -0.135 0.000 2.225 46 G HA2 -0.279 3.686 3.960 0.008 0.000 0.267 46 G HA3 -0.279 3.686 3.960 0.008 0.000 0.267 46 G C 0.237 174.961 174.900 -0.292 0.000 1.024 46 G CA 0.485 45.439 45.100 -0.243 0.000 0.784 46 G HN 1.221 nan 8.290 nan 0.000 0.507 47 T N -2.064 112.341 114.554 -0.248 0.000 2.932 47 T HA 0.285 4.640 4.350 0.008 0.000 0.312 47 T C 1.532 176.020 174.700 -0.354 0.000 1.071 47 T CA 0.307 62.268 62.100 -0.231 0.000 1.128 47 T CB 1.006 69.804 68.868 -0.116 0.000 0.984 47 T HN 0.098 nan 8.240 nan 0.000 0.549 48 N N 0.893 119.341 118.700 -0.419 0.000 2.166 48 N HA -0.128 4.617 4.740 0.008 0.000 0.186 48 N C 1.339 176.445 175.510 -0.674 0.000 1.019 48 N CA 1.186 53.807 53.050 -0.715 0.000 0.856 48 N CB -0.843 36.915 38.487 -1.216 0.000 0.993 48 N HN 0.805 nan 8.380 nan 0.000 0.426 49 Y N 1.990 121.969 120.300 -0.534 0.000 2.139 49 Y HA -0.208 4.349 4.550 0.011 0.000 0.282 49 Y C 1.833 177.657 175.900 -0.126 0.000 1.179 49 Y CA 1.690 59.647 58.100 -0.239 0.000 1.161 49 Y CB -0.272 38.113 38.460 -0.125 0.000 0.970 49 Y HN 0.092 nan 8.280 nan 0.000 0.511 50 N N -0.491 118.054 118.700 -0.258 0.000 2.368 50 N HA -0.087 4.657 4.740 0.008 0.000 0.178 50 N C 1.306 176.546 175.510 -0.451 0.000 1.021 50 N CA 0.992 53.843 53.050 -0.332 0.000 0.875 50 N CB -0.407 37.896 38.487 -0.306 0.000 1.020 50 N HN 0.349 nan 8.380 nan 0.000 0.433 51 N N 0.873 119.211 118.700 -0.603 0.000 2.270 51 N HA -0.030 4.715 4.740 0.008 0.000 0.181 51 N C 1.790 177.081 175.510 -0.364 0.000 1.016 51 N CA 0.891 53.452 53.050 -0.815 0.000 0.870 51 N CB -0.662 36.945 38.487 -1.467 0.000 0.979 51 N HN 0.245 nan 8.380 nan 0.000 0.431 52 G N 1.866 110.559 108.800 -0.179 0.000 2.491 52 G HA2 -0.189 3.776 3.960 0.008 0.000 0.218 52 G HA3 -0.189 3.776 3.960 0.008 0.000 0.218 52 G C -0.720 174.240 174.900 0.101 0.000 1.180 52 G CA 0.676 45.859 45.100 0.139 0.000 0.774 52 G HN 0.335 nan 8.290 nan 0.000 0.562 53 P HA -0.037 nan 4.420 nan 0.000 0.215 53 P C 2.176 179.519 177.300 0.071 0.000 1.153 53 P CA 0.896 64.036 63.100 0.067 0.000 0.853 53 P CB -0.096 31.622 31.700 0.030 0.000 0.788 54 V N -0.408 119.556 119.914 0.082 0.000 2.287 54 V HA -0.228 3.897 4.120 0.008 0.000 0.248 54 V C 2.381 178.539 176.094 0.108 0.000 1.053 54 V CA 1.691 64.080 62.300 0.148 0.000 1.027 54 V CB -1.292 30.645 31.823 0.190 0.000 0.646 54 V HN 0.066 nan 8.190 nan 0.000 0.447 55 L N 0.300 121.578 121.223 0.092 0.000 2.046 55 L HA -0.135 4.210 4.340 0.008 0.000 0.208 55 L C 2.662 179.356 176.870 -0.293 0.000 1.077 55 L CA 2.431 57.227 54.840 -0.074 0.000 0.747 55 L CB -0.866 41.135 42.059 -0.097 0.000 0.896 55 L HN 0.361 nan 8.230 nan 0.000 0.432 56 S N -0.556 114.956 115.700 -0.313 0.000 2.359 56 S HA -0.235 4.240 4.470 0.008 0.000 0.224 56 S C 2.203 176.776 174.600 -0.045 0.000 1.035 56 S CA 1.518 59.579 58.200 -0.231 0.000 1.018 56 S CB -0.268 62.997 63.200 0.110 0.000 0.876 56 S HN 0.571 nan 8.310 nan 0.000 0.448 57 R N -0.935 119.578 120.500 0.021 0.000 2.092 57 R HA -0.011 4.334 4.340 0.008 0.000 0.231 57 R C 2.125 178.448 176.300 0.039 0.000 1.119 57 R CA 1.497 57.624 56.100 0.046 0.000 0.970 57 R CB -0.561 29.787 30.300 0.080 0.000 0.864 57 R HN 0.521 nan 8.270 nan 0.000 0.440 58 F N 1.224 121.112 119.950 -0.103 0.000 2.102 58 F HA -0.202 4.329 4.527 0.007 0.000 0.298 58 F C 2.120 177.818 175.800 -0.170 0.000 1.105 58 F CA 1.283 59.206 58.000 -0.129 0.000 1.239 58 F CB -0.313 38.590 39.000 -0.161 0.000 0.991 58 F HN -0.296 nan 8.300 nan 0.000 0.474 59 V N 0.160 120.009 119.914 -0.109 0.000 2.343 59 V HA -0.328 3.797 4.120 0.008 0.000 0.247 59 V C 2.342 178.328 176.094 -0.179 0.000 1.051 59 V CA 2.135 64.329 62.300 -0.178 0.000 1.036 59 V CB -0.835 30.939 31.823 -0.081 0.000 0.654 59 V HN 0.360 nan 8.190 nan 0.000 0.451 60 Q N 0.725 120.465 119.800 -0.100 0.000 2.124 60 Q HA -0.227 4.118 4.340 0.008 0.000 0.202 60 Q C 2.212 178.128 176.000 -0.140 0.000 0.977 60 Q CA 2.148 57.907 55.803 -0.074 0.000 0.850 60 Q CB -0.441 28.285 28.738 -0.020 0.000 0.901 60 Q HN 0.647 nan 8.270 nan 0.000 0.429 61 K N -0.919 119.362 120.400 -0.198 0.000 2.026 61 K HA -0.115 4.210 4.320 0.008 0.000 0.208 61 K C 1.828 178.229 176.600 -0.333 0.000 1.048 61 K CA 1.541 57.688 56.287 -0.233 0.000 0.929 61 K CB -0.122 32.223 32.500 -0.258 0.000 0.713 61 K HN 0.155 nan 8.250 nan 0.000 0.439 62 V N 1.927 121.516 119.914 -0.542 0.000 2.343 62 V HA -0.259 3.866 4.120 0.008 0.000 0.247 62 V C 2.365 178.232 176.094 -0.379 0.000 1.051 62 V CA 1.653 63.537 62.300 -0.692 0.000 1.036 62 V CB -0.380 30.858 31.823 -0.974 0.000 0.654 62 V HN 0.334 nan 8.190 nan 0.000 0.451 63 L N -0.302 120.768 121.223 -0.255 0.000 2.046 63 L HA -0.168 4.177 4.340 0.008 0.000 0.208 63 L C 2.390 179.197 176.870 -0.104 0.000 1.077 63 L CA 1.511 56.266 54.840 -0.142 0.000 0.747 63 L CB -0.738 41.267 42.059 -0.090 0.000 0.896 63 L HN 0.345 nan 8.230 nan 0.000 0.432 64 D N 0.030 120.366 120.400 -0.107 0.000 2.117 64 D HA -0.166 4.479 4.640 0.008 0.000 0.198 64 D C 2.107 178.371 176.300 -0.061 0.000 0.982 64 D CA 1.168 55.125 54.000 -0.071 0.000 0.828 64 D CB -0.054 40.707 40.800 -0.064 0.000 0.967 64 D HN 0.418 nan 8.370 nan 0.000 0.464 65 E N -0.036 120.115 120.200 -0.080 0.000 2.047 65 E HA -0.114 4.241 4.350 0.008 0.000 0.191 65 E C 2.167 178.759 176.600 -0.014 0.000 0.987 65 E CA 1.595 57.972 56.400 -0.039 0.000 0.799 65 E CB -0.119 29.565 29.700 -0.027 0.000 0.752 65 E HN 0.363 nan 8.360 nan 0.000 0.449 66 T N -2.854 111.682 114.554 -0.029 0.000 3.014 66 T HA 0.145 4.500 4.350 0.008 0.000 0.263 66 T C 1.709 176.404 174.700 -0.009 0.000 1.078 66 T CA 0.690 62.792 62.100 0.003 0.000 1.135 66 T CB 0.262 69.137 68.868 0.010 0.000 0.895 66 T HN 0.332 nan 8.240 nan 0.000 0.480 67 G N 1.497 110.281 108.800 -0.027 0.000 2.179 67 G HA2 -0.063 3.902 3.960 0.008 0.000 0.260 67 G HA3 -0.063 3.902 3.960 0.008 0.000 0.260 67 G C 0.337 175.225 174.900 -0.019 0.000 0.977 67 G CA 0.083 45.170 45.100 -0.021 0.000 0.641 67 G HN 1.194 nan 8.290 nan 0.000 0.533 68 A N -0.188 122.619 122.820 -0.022 0.000 2.406 68 A HA 0.665 4.990 4.320 0.008 0.000 0.243 68 A C 1.365 178.938 177.584 -0.019 0.000 1.082 68 A CA 1.261 53.290 52.037 -0.014 0.000 0.786 68 A CB 0.439 19.434 19.000 -0.009 0.000 1.029 68 A HN 0.522 nan 8.150 nan 0.000 0.495 69 K N 0.023 120.416 120.400 -0.011 0.000 2.098 69 K HA 0.018 4.343 4.320 0.008 0.000 0.203 69 K C 0.160 176.753 176.600 -0.011 0.000 1.051 69 K CA 1.164 57.444 56.287 -0.011 0.000 0.957 69 K CB -0.068 32.428 32.500 -0.008 0.000 0.738 69 K HN 0.684 nan 8.250 nan 0.000 0.447 70 K N 0.112 120.507 120.400 -0.007 0.000 2.495 70 K HA 0.284 4.609 4.320 0.008 0.000 0.268 70 K C -1.236 175.364 176.600 -0.000 0.000 1.008 70 K CA -0.952 55.332 56.287 -0.004 0.000 0.882 70 K CB 2.518 35.015 32.500 -0.005 0.000 1.443 70 K HN -0.047 nan 8.250 nan 0.000 0.447 71 V N -2.144 117.773 119.914 0.005 0.000 3.046 71 V HA 0.602 4.727 4.120 0.008 0.000 0.316 71 V C -0.991 175.112 176.094 0.015 0.000 1.104 71 V CA -0.801 61.504 62.300 0.008 0.000 1.006 71 V CB 1.933 33.749 31.823 -0.013 0.000 1.058 71 V HN 0.590 nan 8.190 nan 0.000 0.440 72 D N 1.146 121.559 120.400 0.023 0.000 2.272 72 D HA 0.723 5.368 4.640 0.008 0.000 0.247 72 D C -0.646 175.649 176.300 -0.009 0.000 0.990 72 D CA -0.054 53.948 54.000 0.003 0.000 0.931 72 D CB 2.255 43.068 40.800 0.022 0.000 1.195 72 D HN 0.643 nan 8.370 nan 0.000 0.477 73 I N 0.619 121.172 120.570 -0.028 0.000 2.582 73 I HA 0.304 4.479 4.170 0.008 0.000 0.292 73 I C -0.849 175.241 176.117 -0.046 0.000 1.066 73 I CA -0.980 60.301 61.300 -0.032 0.000 1.053 73 I CB 2.428 40.435 38.000 0.012 0.000 1.241 73 I HN -0.097 nan 8.210 nan 0.000 0.421 74 V N 5.002 124.863 119.914 -0.088 0.000 2.407 74 V HA 0.728 4.853 4.120 0.008 0.000 0.291 74 V C -0.049 176.039 176.094 -0.009 0.000 1.018 74 V CA -0.404 61.864 62.300 -0.053 0.000 0.842 74 V CB 1.400 33.160 31.823 -0.104 0.000 0.996 74 V HN 0.817 nan 8.190 nan 0.000 0.426 75 A N 3.457 126.351 122.820 0.123 0.000 2.374 75 A HA 0.862 5.187 4.320 0.008 0.000 0.317 75 A C -1.222 176.551 177.584 0.316 0.000 1.094 75 A CA -0.561 51.608 52.037 0.221 0.000 0.765 75 A CB 1.456 20.547 19.000 0.152 0.000 1.268 75 A HN 0.975 nan 8.150 nan 0.000 0.438 76 H N 0.852 120.070 119.070 0.248 0.000 2.538 76 H HA 0.628 5.188 4.556 0.008 0.000 0.353 76 H C 0.711 176.119 175.328 0.134 0.000 1.109 76 H CA 0.883 57.002 56.048 0.119 0.000 1.192 76 H CB 1.580 31.329 29.762 -0.022 0.000 1.555 76 H HN 1.139 nan 8.280 nan 0.000 0.518 77 S N 2.680 118.176 115.700 -0.340 0.000 4.054 77 S HA -0.377 4.098 4.470 0.008 0.000 0.618 77 S C 1.578 176.160 174.600 -0.031 0.000 2.026 77 S CA 1.815 59.926 58.200 -0.148 0.000 4.205 77 S CB -1.108 62.016 63.200 -0.127 0.000 0.233 77 S HN 0.867 nan 8.310 nan 0.000 0.612 78 M N 2.388 121.978 119.600 -0.017 0.000 2.446 78 M HA 0.116 4.601 4.480 0.008 0.000 0.263 78 M C 1.758 178.053 176.300 -0.008 0.000 1.066 78 M CA 2.366 57.648 55.300 -0.030 0.000 1.087 78 M CB -1.096 31.471 32.600 -0.054 0.000 1.406 78 M HN 0.587 nan 8.290 nan 0.000 0.459 79 G N -0.983 107.856 108.800 0.066 0.000 2.432 79 G HA2 -0.149 3.816 3.960 0.008 0.000 0.219 79 G HA3 -0.149 3.816 3.960 0.008 0.000 0.219 79 G C 1.479 176.440 174.900 0.102 0.000 1.135 79 G CA 0.705 45.879 45.100 0.123 0.000 0.767 79 G HN 0.611 nan 8.290 nan 0.000 0.550 80 G N 0.994 109.845 108.800 0.085 0.000 2.402 80 G HA2 0.086 4.051 3.960 0.008 0.000 0.216 80 G HA3 0.086 4.051 3.960 0.008 0.000 0.216 80 G C 2.031 176.976 174.900 0.074 0.000 1.162 80 G CA 1.400 46.554 45.100 0.090 0.000 0.777 80 G HN 0.591 nan 8.290 nan 0.000 0.539 81 A N 1.371 124.208 122.820 0.029 0.000 1.902 81 A HA -0.080 4.245 4.320 0.008 0.000 0.217 81 A C 2.269 179.881 177.584 0.048 0.000 1.181 81 A CA 1.830 53.878 52.037 0.018 0.000 0.623 81 A CB -0.414 18.565 19.000 -0.034 0.000 0.818 81 A HN 0.342 nan 8.150 nan 0.000 0.443 82 N N -0.139 118.562 118.700 0.003 0.000 2.166 82 N HA -0.101 4.644 4.740 0.008 0.000 0.186 82 N C 1.700 177.310 175.510 0.165 0.000 1.019 82 N CA 1.863 54.913 53.050 -0.001 0.000 0.856 82 N CB -0.844 37.541 38.487 -0.170 0.000 0.993 82 N HN 0.483 nan 8.380 nan 0.000 0.426 83 T N 1.968 116.624 114.554 0.170 0.000 2.708 83 T HA 0.011 4.366 4.350 0.008 0.000 0.266 83 T C 2.165 177.022 174.700 0.262 0.000 1.037 83 T CA 0.649 62.894 62.100 0.240 0.000 1.146 83 T CB -0.274 68.710 68.868 0.192 0.000 0.865 83 T HN 0.122 nan 8.240 nan 0.000 0.435 84 L N -0.316 121.029 121.223 0.203 0.000 2.131 84 L HA -0.099 4.246 4.340 0.008 0.000 0.210 84 L C 2.352 179.316 176.870 0.156 0.000 1.092 84 L CA 1.376 56.316 54.840 0.166 0.000 0.759 84 L CB -0.523 41.603 42.059 0.111 0.000 0.903 84 L HN 0.292 nan 8.230 nan 0.000 0.435 85 Y N -0.583 119.760 120.300 0.070 0.000 2.200 85 Y HA -0.344 4.209 4.550 0.006 0.000 0.290 85 Y C 2.633 178.595 175.900 0.103 0.000 1.137 85 Y CA 1.587 59.723 58.100 0.059 0.000 1.163 85 Y CB -0.390 38.091 38.460 0.036 0.000 0.988 85 Y HN 0.185 nan 8.280 nan 0.000 0.518 86 Y N 0.425 120.782 120.300 0.094 0.000 2.165 86 Y HA -0.250 4.303 4.550 0.005 0.000 0.286 86 Y C 1.987 177.861 175.900 -0.042 0.000 1.155 86 Y CA 1.858 59.970 58.100 0.019 0.000 1.164 86 Y CB -0.759 37.752 38.460 0.085 0.000 0.978 86 Y HN 0.203 nan 8.280 nan 0.000 0.513 87 I N 0.111 120.563 120.570 -0.195 0.000 2.286 87 I HA -0.228 3.947 4.170 0.008 0.000 0.245 87 I C 2.615 178.615 176.117 -0.194 0.000 1.104 87 I CA 1.567 62.702 61.300 -0.275 0.000 1.397 87 I CB -0.382 37.575 38.000 -0.071 0.000 1.072 87 I HN 0.132 nan 8.210 nan 0.000 0.417 88 K N 1.106 121.422 120.400 -0.140 0.000 2.021 88 K HA -0.102 4.223 4.320 0.008 0.000 0.205 88 K C 1.588 178.064 176.600 -0.206 0.000 1.047 88 K CA 1.810 58.014 56.287 -0.139 0.000 0.943 88 K CB 0.069 32.516 32.500 -0.088 0.000 0.725 88 K HN 0.224 nan 8.250 nan 0.000 0.439 89 N N -0.234 118.247 118.700 -0.365 0.000 2.388 89 N HA 0.126 4.871 4.740 0.008 0.000 0.176 89 N C 0.574 175.901 175.510 -0.305 0.000 1.062 89 N CA 0.219 53.027 53.050 -0.404 0.000 0.895 89 N CB 0.402 38.445 38.487 -0.741 0.000 1.018 89 N HN 0.049 nan 8.380 nan 0.000 0.456 90 L N -0.015 121.039 121.223 -0.282 0.000 2.793 90 L HA 0.266 4.610 4.340 0.008 0.000 0.188 90 L C 0.589 177.380 176.870 -0.131 0.000 1.949 90 L CA -0.488 54.281 54.840 -0.118 0.000 2.556 90 L CB 0.084 42.181 42.059 0.063 0.000 2.898 90 L HN 0.135 nan 8.230 nan 0.000 0.621 91 D N -0.563 119.790 120.400 -0.078 0.000 2.388 91 D HA 0.025 4.670 4.640 0.008 0.000 0.221 91 D C 1.181 177.296 176.300 -0.307 0.000 1.133 91 D CA 0.233 54.165 54.000 -0.114 0.000 0.831 91 D CB 0.324 41.133 40.800 0.014 0.000 0.962 91 D HN 0.575 nan 8.370 nan 0.000 0.502 92 G N 0.688 108.986 108.800 -0.836 0.000 2.712 92 G HA2 -0.014 3.951 3.960 0.008 0.000 0.212 92 G HA3 -0.014 3.951 3.960 0.008 0.000 0.212 92 G C 1.531 176.134 174.900 -0.494 0.000 1.142 92 G CA 0.322 44.705 45.100 -1.195 0.000 0.789 92 G HN 0.378 nan 8.290 nan 0.000 0.535 93 G N 1.590 110.195 108.800 -0.325 0.000 2.485 93 G HA2 -0.255 3.710 3.960 0.008 0.000 0.221 93 G HA3 -0.255 3.710 3.960 0.008 0.000 0.221 93 G C 1.349 176.181 174.900 -0.115 0.000 1.115 93 G CA 1.281 46.277 45.100 -0.173 0.000 0.751 93 G HN 0.628 nan 8.290 nan 0.000 0.567 94 N N -1.119 117.515 118.700 -0.111 0.000 2.238 94 N HA 0.134 4.879 4.740 0.008 0.000 0.235 94 N C 0.849 176.329 175.510 -0.050 0.000 1.209 94 N CA -0.184 52.827 53.050 -0.065 0.000 0.879 94 N CB 0.319 38.776 38.487 -0.049 0.000 1.136 94 N HN 0.226 nan 8.380 nan 0.000 0.517 95 K N -0.085 120.280 120.400 -0.059 0.000 2.438 95 K HA 0.281 4.606 4.320 0.008 0.000 0.206 95 K C -0.491 176.115 176.600 0.010 0.000 1.081 95 K CA -0.000 56.282 56.287 -0.008 0.000 1.053 95 K CB 1.800 34.326 32.500 0.044 0.000 0.908 95 K HN -0.063 nan 8.250 nan 0.000 0.556 96 V N 0.586 120.487 119.914 -0.022 0.000 2.555 96 V HA 0.411 4.536 4.120 0.008 0.000 0.302 96 V C 0.326 176.389 176.094 -0.053 0.000 1.038 96 V CA -0.456 61.833 62.300 -0.018 0.000 0.887 96 V CB 1.581 33.392 31.823 -0.020 0.000 0.991 96 V HN 0.169 nan 8.190 nan 0.000 0.434 97 A N 3.701 126.490 122.820 -0.052 0.000 2.010 97 A HA 0.390 4.715 4.320 0.008 0.000 0.210 97 A C 0.693 178.214 177.584 -0.105 0.000 1.479 97 A CA 0.220 52.221 52.037 -0.059 0.000 0.748 97 A CB 0.159 19.144 19.000 -0.024 0.000 1.125 97 A HN 0.690 nan 8.150 nan 0.000 0.522 98 N N -0.146 118.496 118.700 -0.096 0.000 2.321 98 N HA 0.531 5.276 4.740 0.008 0.000 0.299 98 N C -1.645 173.768 175.510 -0.160 0.000 1.048 98 N CA -0.090 52.883 53.050 -0.128 0.000 0.836 98 N CB 2.386 40.840 38.487 -0.055 0.000 1.269 98 N HN 0.041 nan 8.380 nan 0.000 0.486 99 V N 1.831 121.592 119.914 -0.255 0.000 2.540 99 V HA 0.457 4.582 4.120 0.008 0.000 0.302 99 V C -0.310 175.747 176.094 -0.062 0.000 1.035 99 V CA -0.727 61.457 62.300 -0.194 0.000 0.873 99 V CB 2.133 33.737 31.823 -0.365 0.000 0.992 99 V HN 0.326 nan 8.190 nan 0.000 0.428 100 V N 3.925 123.839 119.914 0.000 0.000 2.443 100 V HA 0.573 4.698 4.120 0.008 0.000 0.293 100 V C 0.131 176.272 176.094 0.078 0.000 1.021 100 V CA -0.447 61.877 62.300 0.039 0.000 0.848 100 V CB 2.217 34.044 31.823 0.007 0.000 0.998 100 V HN 1.015 nan 8.190 nan 0.000 0.424 101 T N 3.464 118.085 114.554 0.111 0.000 2.895 101 T HA 0.815 5.170 4.350 0.008 0.000 0.283 101 T C -0.720 174.053 174.700 0.121 0.000 1.014 101 T CA -0.701 61.476 62.100 0.128 0.000 1.037 101 T CB 1.505 70.455 68.868 0.136 0.000 1.006 101 T HN 0.359 nan 8.240 nan 0.000 0.468 102 L N 2.580 123.887 121.223 0.139 0.000 2.318 102 L HA 0.597 4.942 4.340 0.008 0.000 0.277 102 L C 1.186 178.129 176.870 0.120 0.000 1.008 102 L CA -0.928 53.991 54.840 0.132 0.000 0.846 102 L CB 1.106 43.260 42.059 0.159 0.000 1.220 102 L HN 1.171 nan 8.230 nan 0.000 0.423 103 G N 2.259 111.140 108.800 0.134 0.000 2.356 103 G HA2 -0.226 3.739 3.960 0.008 0.000 0.296 103 G HA3 -0.226 3.739 3.960 0.008 0.000 0.296 103 G C 0.545 175.507 174.900 0.104 0.000 1.022 103 G CA 0.212 45.407 45.100 0.158 0.000 0.961 103 G HN 0.904 nan 8.290 nan 0.000 0.510 104 G N -0.829 108.016 108.800 0.075 0.000 2.442 104 G HA2 0.629 4.594 3.960 0.008 0.000 0.249 104 G HA3 0.629 4.594 3.960 0.008 0.000 0.249 104 G C 0.716 175.606 174.900 -0.017 0.000 1.263 104 G CA 0.370 45.490 45.100 0.033 0.000 0.846 104 G HN 1.573 nan 8.290 nan 0.000 0.555 105 A N 2.754 125.552 122.820 -0.037 0.000 3.197 105 A HA 0.195 4.520 4.320 0.008 0.000 0.263 105 A C 1.665 179.206 177.584 -0.072 0.000 1.524 105 A CA -0.516 51.478 52.037 -0.072 0.000 1.176 105 A CB -0.476 18.479 19.000 -0.074 0.000 1.096 105 A HN 0.629 nan 8.150 nan 0.000 0.655 106 N N 1.375 120.033 118.700 -0.071 0.000 2.061 106 N HA -0.201 4.544 4.740 0.008 0.000 0.193 106 N C 1.400 176.853 175.510 -0.095 0.000 1.030 106 N CA 1.426 54.438 53.050 -0.064 0.000 0.856 106 N CB -0.243 38.206 38.487 -0.064 0.000 1.023 106 N HN 0.648 nan 8.380 nan 0.000 0.424 107 R N 0.738 121.140 120.500 -0.163 0.000 2.357 107 R HA 0.078 4.423 4.340 0.008 0.000 0.202 107 R C 1.752 177.994 176.300 -0.096 0.000 1.047 107 R CA 0.189 56.186 56.100 -0.171 0.000 1.034 107 R CB -0.239 29.867 30.300 -0.324 0.000 0.875 107 R HN 0.287 nan 8.270 nan 0.000 0.473 108 L N -0.397 120.781 121.223 -0.075 0.000 2.465 108 L HA -0.072 4.273 4.340 0.008 0.000 0.224 108 L C 1.431 178.285 176.870 -0.026 0.000 1.145 108 L CA 0.969 55.779 54.840 -0.050 0.000 0.834 108 L CB -0.090 41.934 42.059 -0.058 0.000 0.944 108 L HN 0.169 nan 8.230 nan 0.000 0.451 109 T N -2.941 111.605 114.554 -0.013 0.000 3.114 109 T HA 0.075 4.430 4.350 0.008 0.000 0.240 109 T C 0.655 175.366 174.700 0.018 0.000 0.983 109 T CA 0.519 62.640 62.100 0.036 0.000 1.151 109 T CB 0.759 69.675 68.868 0.081 0.000 0.974 109 T HN 0.186 nan 8.240 nan 0.000 0.442 110 T N -0.842 113.699 114.554 -0.020 0.000 2.830 110 T HA 0.525 4.880 4.350 0.008 0.000 0.322 110 T C -0.066 174.583 174.700 -0.086 0.000 1.501 110 T CA 0.006 62.081 62.100 -0.042 0.000 1.036 110 T CB 1.433 70.278 68.868 -0.038 0.000 1.379 110 T HN 0.115 nan 8.240 nan 0.000 0.493 111 G N 1.542 110.289 108.800 -0.088 0.000 3.126 111 G HA2 0.306 4.271 3.960 0.008 0.000 0.224 111 G HA3 0.306 4.271 3.960 0.008 0.000 0.224 111 G C 0.091 174.919 174.900 -0.120 0.000 1.142 111 G CA -0.133 44.896 45.100 -0.119 0.000 0.759 111 G HN 0.575 nan 8.290 nan 0.000 0.550 112 K N 0.241 120.566 120.400 -0.124 0.000 2.208 112 K HA 0.628 4.953 4.320 0.008 0.000 0.247 112 K C -0.527 175.913 176.600 -0.267 0.000 0.953 112 K CA -0.822 55.375 56.287 -0.150 0.000 0.837 112 K CB 2.390 34.830 32.500 -0.100 0.000 1.131 112 K HN -0.016 nan 8.250 nan 0.000 0.431 113 A N 3.762 126.375 122.820 -0.345 0.000 2.671 113 A HA 0.194 4.519 4.320 0.008 0.000 0.306 113 A C 0.072 177.407 177.584 -0.416 0.000 1.473 113 A CA -0.417 51.182 52.037 -0.730 0.000 1.155 113 A CB -0.855 17.809 19.000 -0.560 0.000 1.123 113 A HN 0.648 nan 8.150 nan 0.000 0.545 114 L N 4.614 125.653 121.223 -0.307 0.000 2.584 114 L HA 0.055 4.400 4.340 0.008 0.000 0.272 114 L C -0.803 176.158 176.870 0.152 0.000 1.195 114 L CA -1.012 53.816 54.840 -0.019 0.000 0.920 114 L CB 0.508 42.585 42.059 0.029 0.000 1.173 114 L HN 0.555 nan 8.230 nan 0.000 0.489 115 P HA -0.039 nan 4.420 nan 0.000 0.221 115 P C 0.780 178.121 177.300 0.069 0.000 1.150 115 P CA 1.250 64.410 63.100 0.099 0.000 0.800 115 P CB 0.437 32.164 31.700 0.046 0.000 0.787 116 G N -0.435 108.388 108.800 0.038 0.000 2.610 116 G HA2 -0.136 3.829 3.960 0.008 0.000 0.304 116 G HA3 -0.136 3.829 3.960 0.008 0.000 0.304 116 G C 0.305 175.193 174.900 -0.020 0.000 1.309 116 G CA 0.147 45.245 45.100 -0.004 0.000 0.906 116 G HN 0.273 nan 8.290 nan 0.000 0.521 117 T N -2.975 111.557 114.554 -0.036 0.000 3.129 117 T HA 0.419 4.774 4.350 0.008 0.000 0.267 117 T C 0.091 174.776 174.700 -0.025 0.000 1.018 117 T CA 0.960 63.041 62.100 -0.033 0.000 0.903 117 T CB 0.586 69.427 68.868 -0.045 0.000 1.067 117 T HN 0.632 nan 8.240 nan 0.000 0.549 118 D N 2.977 123.364 120.400 -0.021 0.000 2.485 118 D HA 0.276 4.921 4.640 0.008 0.000 0.229 118 D C -1.325 174.970 176.300 -0.008 0.000 1.101 118 D CA -2.422 51.568 54.000 -0.016 0.000 0.906 118 D CB 1.976 42.766 40.800 -0.018 0.000 1.019 118 D HN 0.041 nan 8.370 nan 0.000 0.516 119 P HA -0.142 nan 4.420 nan 0.000 0.220 119 P C 0.789 178.088 177.300 -0.001 0.000 1.144 119 P CA 0.662 63.760 63.100 -0.003 0.000 0.800 119 P CB 0.569 32.267 31.700 -0.004 0.000 0.772 120 N N -0.281 118.417 118.700 -0.003 0.000 2.331 120 N HA -0.094 4.651 4.740 0.008 0.000 0.180 120 N C 0.989 176.499 175.510 -0.001 0.000 1.019 120 N CA 0.822 53.871 53.050 -0.002 0.000 0.881 120 N CB 0.083 38.568 38.487 -0.004 0.000 0.972 120 N HN 0.393 nan 8.380 nan 0.000 0.435 121 Q N 0.616 120.415 119.800 -0.002 0.000 2.406 121 Q HA 0.176 4.520 4.340 0.008 0.000 0.244 121 Q C -1.521 174.479 176.000 0.001 0.000 0.884 121 Q CA -0.514 55.289 55.803 -0.000 0.000 0.813 121 Q CB 1.159 29.894 28.738 -0.004 0.000 1.368 121 Q HN -0.109 nan 8.270 nan 0.000 0.439 122 K N 3.461 123.868 120.400 0.011 0.000 2.326 122 K HA 0.294 4.619 4.320 0.008 0.000 0.275 122 K C 0.033 176.644 176.600 0.019 0.000 1.018 122 K CA -0.222 56.080 56.287 0.026 0.000 0.962 122 K CB 0.800 33.326 32.500 0.043 0.000 0.953 122 K HN 0.570 nan 8.250 nan 0.000 0.475 123 I N 3.904 124.488 120.570 0.024 0.000 2.618 123 I HA -0.026 4.149 4.170 0.008 0.000 0.284 123 I C 0.226 176.312 176.117 -0.051 0.000 1.146 123 I CA 0.062 61.321 61.300 -0.068 0.000 1.425 123 I CB 0.109 38.039 38.000 -0.116 0.000 1.383 123 I HN 0.259 nan 8.210 nan 0.000 0.562 124 L N 7.065 128.195 121.223 -0.155 0.000 2.309 124 L HA 0.454 4.799 4.340 0.008 0.000 0.282 124 L C -0.990 175.759 176.870 -0.201 0.000 1.036 124 L CA -0.680 54.133 54.840 -0.045 0.000 0.806 124 L CB 0.947 42.998 42.059 -0.015 0.000 1.220 124 L HN 0.408 nan 8.230 nan 0.000 0.429 125 Y N 0.190 120.503 120.300 0.021 0.000 2.446 125 Y HA 0.508 5.063 4.550 0.008 0.000 0.345 125 Y C 0.029 175.944 175.900 0.026 0.000 0.984 125 Y CA -0.847 57.268 58.100 0.025 0.000 1.058 125 Y CB 2.455 40.930 38.460 0.025 0.000 1.220 125 Y HN 0.350 nan 8.280 nan 0.000 0.455 126 T N 1.524 116.183 114.554 0.176 0.000 2.906 126 T HA 0.270 4.625 4.350 0.008 0.000 0.302 126 T C -0.832 173.939 174.700 0.119 0.000 1.002 126 T CA -0.786 61.380 62.100 0.109 0.000 0.988 126 T CB 1.002 69.901 68.868 0.052 0.000 0.972 126 T HN 0.496 nan 8.240 nan 0.000 0.447 127 S N 4.067 119.843 115.700 0.128 0.000 2.448 127 S HA 0.613 5.088 4.470 0.008 0.000 0.320 127 S C -0.158 174.503 174.600 0.101 0.000 1.071 127 S CA -0.710 57.587 58.200 0.162 0.000 1.113 127 S CB -0.172 63.160 63.200 0.220 0.000 0.972 127 S HN 0.572 nan 8.310 nan 0.000 0.465 128 I N 6.660 127.265 120.570 0.059 0.000 2.336 128 I HA 0.473 4.648 4.170 0.008 0.000 0.292 128 I C -0.852 175.277 176.117 0.020 0.000 0.991 128 I CA -0.897 60.352 61.300 -0.084 0.000 1.227 128 I CB 0.996 38.959 38.000 -0.062 0.000 1.366 128 I HN 0.696 nan 8.210 nan 0.000 0.466 129 Y N 2.963 123.250 120.300 -0.023 0.000 2.571 129 Y HA 0.695 5.250 4.550 0.008 0.000 0.341 129 Y C -0.655 175.210 175.900 -0.058 0.000 1.076 129 Y CA -1.287 56.801 58.100 -0.020 0.000 1.029 129 Y CB 1.353 39.806 38.460 -0.011 0.000 1.308 129 Y HN 0.390 nan 8.280 nan 0.000 0.461 130 S N 0.426 116.208 115.700 0.136 0.000 2.503 130 S HA 0.379 4.854 4.470 0.008 0.000 0.301 130 S C 0.707 175.352 174.600 0.075 0.000 1.087 130 S CA -0.090 58.123 58.200 0.022 0.000 1.042 130 S CB 1.112 64.324 63.200 0.021 0.000 1.043 130 S HN 1.076 nan 8.310 nan 0.000 0.489 131 S N 3.454 119.158 115.700 0.007 0.000 2.507 131 S HA 0.038 4.513 4.470 0.008 0.000 0.235 131 S C 1.391 176.051 174.600 0.099 0.000 0.988 131 S CA 0.575 58.829 58.200 0.090 0.000 0.944 131 S CB -0.300 63.006 63.200 0.177 0.000 0.762 131 S HN 0.908 nan 8.310 nan 0.000 0.526 132 A N 0.886 123.759 122.820 0.087 0.000 2.275 132 A HA 0.227 4.552 4.320 0.008 0.000 0.212 132 A C 0.666 178.299 177.584 0.082 0.000 1.201 132 A CA -0.171 51.916 52.037 0.083 0.000 0.843 132 A CB -0.198 18.850 19.000 0.080 0.000 0.873 132 A HN 0.437 nan 8.150 nan 0.000 0.492 133 D N 0.635 121.091 120.400 0.094 0.000 2.358 133 D HA 0.184 4.829 4.640 0.008 0.000 0.258 133 D C 0.616 176.953 176.300 0.062 0.000 1.223 133 D CA 0.289 54.356 54.000 0.112 0.000 0.886 133 D CB 0.493 41.382 40.800 0.148 0.000 1.120 133 D HN 0.336 nan 8.370 nan 0.000 0.482 134 M N 4.108 123.738 119.600 0.049 0.000 2.475 134 M HA 0.093 4.578 4.480 0.008 0.000 0.261 134 M C 0.660 176.938 176.300 -0.037 0.000 1.177 134 M CA -0.322 54.985 55.300 0.012 0.000 0.979 134 M CB 0.809 33.423 32.600 0.023 0.000 1.482 134 M HN 0.365 nan 8.290 nan 0.000 0.484 135 I N -0.955 119.553 120.570 -0.103 0.000 3.673 135 I HA 0.181 4.356 4.170 0.008 0.000 0.281 135 I C 0.689 176.658 176.117 -0.247 0.000 1.182 135 I CA 0.702 61.863 61.300 -0.232 0.000 1.391 135 I CB 0.436 38.141 38.000 -0.492 0.000 1.383 135 I HN -0.150 nan 8.210 nan 0.000 0.456 136 V N 3.355 123.116 119.914 -0.255 0.000 2.378 136 V HA 0.346 4.471 4.120 0.008 0.000 0.288 136 V C 0.300 176.354 176.094 -0.067 0.000 1.016 136 V CA -0.436 61.769 62.300 -0.158 0.000 0.840 136 V CB 1.469 33.204 31.823 -0.147 0.000 0.994 136 V HN 0.164 nan 8.190 nan 0.000 0.431 137 M N 3.767 123.335 119.600 -0.053 0.000 2.249 137 M HA 0.119 4.604 4.480 0.008 0.000 0.340 137 M C 1.304 177.564 176.300 -0.067 0.000 1.166 137 M CA -0.031 55.253 55.300 -0.026 0.000 1.115 137 M CB 0.294 32.900 32.600 0.010 0.000 1.606 137 M HN 0.596 nan 8.290 nan 0.000 0.448 138 N N 1.316 119.965 118.700 -0.085 0.000 2.205 138 N HA -0.217 4.527 4.740 0.008 0.000 0.186 138 N C 1.274 176.570 175.510 -0.357 0.000 1.015 138 N CA 1.369 54.245 53.050 -0.289 0.000 0.862 138 N CB -0.550 37.797 38.487 -0.234 0.000 0.986 138 N HN 0.656 nan 8.380 nan 0.000 0.429 139 Y N 1.655 121.813 120.300 -0.237 0.000 2.165 139 Y HA -0.104 4.451 4.550 0.009 0.000 0.286 139 Y C 1.990 177.782 175.900 -0.179 0.000 1.155 139 Y CA 1.307 59.292 58.100 -0.191 0.000 1.164 139 Y CB -0.521 37.871 38.460 -0.114 0.000 0.978 139 Y HN 0.007 nan 8.280 nan 0.000 0.513 140 L N -0.788 120.209 121.223 -0.377 0.000 2.265 140 L HA -0.190 4.155 4.340 0.008 0.000 0.215 140 L C 2.293 178.958 176.870 -0.342 0.000 1.117 140 L CA 1.393 55.991 54.840 -0.403 0.000 0.782 140 L CB -0.545 41.404 42.059 -0.183 0.000 0.914 140 L HN 0.165 nan 8.230 nan 0.000 0.441 141 S N -1.292 114.211 115.700 -0.329 0.000 2.458 141 S HA 0.059 4.534 4.470 0.008 0.000 0.223 141 S C 0.911 175.368 174.600 -0.238 0.000 1.019 141 S CA 0.082 58.139 58.200 -0.237 0.000 0.937 141 S CB 0.003 63.088 63.200 -0.193 0.000 0.788 141 S HN 0.298 nan 8.310 nan 0.000 0.511 142 R N 1.303 121.573 120.500 -0.382 0.000 2.489 142 R HA 0.268 4.613 4.340 0.008 0.000 0.287 142 R C -0.891 175.309 176.300 -0.167 0.000 1.053 142 R CA 0.400 56.371 56.100 -0.214 0.000 1.036 142 R CB 0.177 30.358 30.300 -0.200 0.000 0.966 142 R HN 0.254 nan 8.270 nan 0.000 0.432 143 L N 3.208 124.381 121.223 -0.083 0.000 2.362 143 L HA 0.252 4.597 4.340 0.008 0.000 0.275 143 L C -0.561 176.257 176.870 -0.087 0.000 0.998 143 L CA -1.061 53.706 54.840 -0.121 0.000 0.820 143 L CB 2.060 44.018 42.059 -0.169 0.000 1.270 143 L HN 0.456 nan 8.230 nan 0.000 0.415 144 D N 2.902 123.249 120.400 -0.089 0.000 2.434 144 D HA 0.250 4.895 4.640 0.008 0.000 0.252 144 D C 1.140 177.402 176.300 -0.063 0.000 1.185 144 D CA 1.271 55.239 54.000 -0.053 0.000 0.886 144 D CB 1.239 42.013 40.800 -0.043 0.000 1.148 144 D HN 0.855 nan 8.370 nan 0.000 0.483 145 G N 1.209 109.994 108.800 -0.026 0.000 2.195 145 G HA2 -0.174 3.791 3.960 0.008 0.000 0.246 145 G HA3 -0.174 3.791 3.960 0.008 0.000 0.246 145 G C 0.521 175.425 174.900 0.007 0.000 0.984 145 G CA 0.233 45.326 45.100 -0.013 0.000 0.633 145 G HN 0.855 nan 8.290 nan 0.000 0.525 146 A N -0.131 122.686 122.820 -0.004 0.000 2.257 146 A HA 0.781 5.106 4.320 0.008 0.000 0.289 146 A C 0.746 178.376 177.584 0.076 0.000 1.095 146 A CA 0.236 52.306 52.037 0.056 0.000 0.836 146 A CB 0.446 19.468 19.000 0.036 0.000 1.111 146 A HN 0.680 nan 8.150 nan 0.000 0.497 147 R N 1.810 122.369 120.500 0.098 0.000 2.308 147 R HA 0.076 4.421 4.340 0.008 0.000 0.325 147 R C -1.051 175.291 176.300 0.070 0.000 1.161 147 R CA -0.244 55.898 56.100 0.070 0.000 1.022 147 R CB -0.323 30.012 30.300 0.059 0.000 1.091 147 R HN 0.711 nan 8.270 nan 0.000 0.497 148 N N 3.766 122.514 118.700 0.081 0.000 2.422 148 N HA 0.132 4.877 4.740 0.008 0.000 0.264 148 N C -0.978 174.508 175.510 -0.040 0.000 1.063 148 N CA -0.149 52.973 53.050 0.121 0.000 0.959 148 N CB 2.092 40.731 38.487 0.254 0.000 1.087 148 N HN 0.227 nan 8.380 nan 0.000 0.483 149 V N 2.503 122.262 119.914 -0.259 0.000 2.376 149 V HA 0.238 4.363 4.120 0.008 0.000 0.287 149 V C 0.173 175.812 176.094 -0.759 0.000 1.015 149 V CA -0.793 61.294 62.300 -0.355 0.000 0.834 149 V CB 1.677 33.374 31.823 -0.210 0.000 1.001 149 V HN 0.558 nan 8.190 nan 0.000 0.428 150 Q N 5.012 124.443 119.800 -0.616 0.000 2.278 150 Q HA 0.693 5.037 4.340 0.008 0.000 0.257 150 Q C -0.662 175.064 176.000 -0.456 0.000 0.928 150 Q CA -0.460 54.952 55.803 -0.651 0.000 0.932 150 Q CB 1.618 30.205 28.738 -0.252 0.000 1.221 150 Q HN 0.889 nan 8.270 nan 0.000 0.434 151 I N -0.314 119.973 120.570 -0.471 0.000 3.237 151 I HA 0.634 4.809 4.170 0.008 0.000 0.308 151 I C -1.092 174.669 176.117 -0.593 0.000 1.093 151 I CA -1.124 59.954 61.300 -0.370 0.000 1.001 151 I CB 1.899 39.795 38.000 -0.174 0.000 1.245 151 I HN 0.628 nan 8.210 nan 0.000 0.485 152 H N -0.618 118.450 119.070 -0.003 0.000 2.894 152 H HA 0.625 5.187 4.556 0.009 0.000 0.368 152 H C 0.506 175.843 175.328 0.016 0.000 1.181 152 H CA -0.043 56.015 56.048 0.017 0.000 1.146 152 H CB 1.825 31.597 29.762 0.017 0.000 1.839 152 H HN 1.015 nan 8.280 nan 0.000 0.557 153 G N -0.078 108.813 108.800 0.152 0.000 2.220 153 G HA2 -0.291 3.674 3.960 0.008 0.000 0.269 153 G HA3 -0.291 3.674 3.960 0.008 0.000 0.269 153 G C -0.150 174.787 174.900 0.060 0.000 0.977 153 G CA 0.550 45.704 45.100 0.090 0.000 0.634 153 G HN 0.501 nan 8.290 nan 0.000 0.539 154 V N 1.247 121.191 119.914 0.049 0.000 2.439 154 V HA 0.710 4.835 4.120 0.008 0.000 0.282 154 V C 1.252 177.378 176.094 0.054 0.000 1.039 154 V CA -0.150 62.172 62.300 0.037 0.000 0.913 154 V CB 1.336 33.165 31.823 0.010 0.000 0.983 154 V HN 0.649 nan 8.190 nan 0.000 0.460 155 G N 0.914 109.751 108.800 0.061 0.000 2.599 155 G HA2 0.223 4.188 3.960 0.008 0.000 0.264 155 G HA3 0.223 4.188 3.960 0.008 0.000 0.264 155 G C 0.629 175.598 174.900 0.116 0.000 1.200 155 G CA -0.029 45.126 45.100 0.091 0.000 0.896 155 G HN 0.902 nan 8.290 nan 0.000 0.536 156 H N 0.186 119.296 119.070 0.067 0.000 2.290 156 H HA -0.078 4.483 4.556 0.008 0.000 0.298 156 H C 2.417 177.844 175.328 0.165 0.000 1.087 156 H CA 2.043 58.150 56.048 0.099 0.000 1.291 156 H CB -0.055 29.747 29.762 0.066 0.000 1.369 156 H HN 0.344 nan 8.280 nan 0.000 0.492 157 I N -0.304 120.328 120.570 0.104 0.000 2.394 157 I HA -0.127 4.048 4.170 0.008 0.000 0.251 157 I C 2.613 178.712 176.117 -0.030 0.000 1.136 157 I CA 0.973 62.285 61.300 0.020 0.000 1.425 157 I CB -0.498 37.568 38.000 0.110 0.000 1.079 157 I HN 0.443 nan 8.210 nan 0.000 0.425 158 G N 1.157 109.979 108.800 0.038 0.000 2.501 158 G HA2 -0.183 3.782 3.960 0.008 0.000 0.220 158 G HA3 -0.183 3.782 3.960 0.008 0.000 0.220 158 G C 1.654 176.522 174.900 -0.053 0.000 1.114 158 G CA 0.308 45.439 45.100 0.051 0.000 0.757 158 G HN 0.314 nan 8.290 nan 0.000 0.559 159 L N -0.336 120.814 121.223 -0.122 0.000 2.265 159 L HA 0.040 4.385 4.340 0.008 0.000 0.215 159 L C 2.469 179.147 176.870 -0.320 0.000 1.117 159 L CA 0.367 55.110 54.840 -0.163 0.000 0.782 159 L CB -0.196 41.800 42.059 -0.105 0.000 0.914 159 L HN 0.222 nan 8.230 nan 0.000 0.441 160 L N -1.659 119.233 121.223 -0.552 0.000 2.492 160 L HA -0.072 4.273 4.340 0.008 0.000 0.223 160 L C 0.160 176.391 176.870 -1.065 0.000 1.132 160 L CA 0.436 54.716 54.840 -0.934 0.000 0.850 160 L CB 0.098 41.343 42.059 -1.355 0.000 0.966 160 L HN 0.212 nan 8.230 nan 0.000 0.454 161 Y N -1.466 118.737 120.300 -0.161 0.000 2.555 161 Y HA 0.327 4.882 4.550 0.008 0.000 0.317 161 Y C 0.181 176.019 175.900 -0.103 0.000 0.928 161 Y CA -0.589 57.441 58.100 -0.117 0.000 1.116 161 Y CB 0.788 39.192 38.460 -0.094 0.000 1.169 161 Y HN -0.172 nan 8.280 nan 0.000 0.627 162 S N -0.602 115.060 115.700 -0.064 0.000 2.502 162 S HA 0.433 4.908 4.470 0.008 0.000 0.304 162 S C 0.831 175.354 174.600 -0.128 0.000 1.097 162 S CA -0.367 57.792 58.200 -0.068 0.000 1.045 162 S CB 1.362 64.516 63.200 -0.077 0.000 1.019 162 S HN 0.338 nan 8.310 nan 0.000 0.481 163 S N 3.532 119.172 115.700 -0.099 0.000 2.383 163 S HA -0.113 4.362 4.470 0.008 0.000 0.227 163 S C 1.812 176.319 174.600 -0.154 0.000 1.026 163 S CA 1.032 59.149 58.200 -0.138 0.000 0.981 163 S CB -0.313 62.850 63.200 -0.062 0.000 0.818 163 S HN 0.849 nan 8.310 nan 0.000 0.472 164 Q N 0.640 120.380 119.800 -0.100 0.000 2.084 164 Q HA -0.104 4.241 4.340 0.008 0.000 0.202 164 Q C 2.117 178.047 176.000 -0.118 0.000 0.978 164 Q CA 1.363 57.115 55.803 -0.085 0.000 0.844 164 Q CB -0.123 28.583 28.738 -0.054 0.000 0.898 164 Q HN 0.382 nan 8.270 nan 0.000 0.426 165 V N 1.750 121.582 119.914 -0.137 0.000 2.343 165 V HA -0.267 3.858 4.120 0.008 0.000 0.247 165 V C 1.929 177.898 176.094 -0.209 0.000 1.051 165 V CA 1.781 63.993 62.300 -0.148 0.000 1.036 165 V CB -0.703 31.035 31.823 -0.143 0.000 0.654 165 V HN 0.409 nan 8.190 nan 0.000 0.451 166 N N 0.510 119.002 118.700 -0.347 0.000 2.061 166 N HA -0.157 4.588 4.740 0.008 0.000 0.193 166 N C 2.092 177.331 175.510 -0.452 0.000 1.030 166 N CA 1.945 54.602 53.050 -0.654 0.000 0.856 166 N CB -0.554 37.124 38.487 -1.349 0.000 1.023 166 N HN 0.420 nan 8.380 nan 0.000 0.424 167 S N 1.032 116.568 115.700 -0.273 0.000 2.368 167 S HA 0.001 4.476 4.470 0.008 0.000 0.225 167 S C 2.124 176.721 174.600 -0.005 0.000 1.030 167 S CA 0.662 58.840 58.200 -0.038 0.000 0.999 167 S CB -0.243 62.948 63.200 -0.014 0.000 0.844 167 S HN 0.260 nan 8.310 nan 0.000 0.459 168 L N 0.753 121.945 121.223 -0.052 0.000 2.141 168 L HA -0.032 4.313 4.340 0.008 0.000 0.209 168 L C 2.154 179.010 176.870 -0.023 0.000 1.094 168 L CA 0.887 55.707 54.840 -0.033 0.000 0.763 168 L CB -0.509 41.515 42.059 -0.057 0.000 0.908 168 L HN 0.293 nan 8.230 nan 0.000 0.437 169 I N -0.041 120.500 120.570 -0.048 0.000 2.179 169 I HA -0.320 3.854 4.170 0.008 0.000 0.242 169 I C 2.709 178.813 176.117 -0.022 0.000 1.088 169 I CA 1.351 62.623 61.300 -0.047 0.000 1.357 169 I CB -0.246 37.706 38.000 -0.080 0.000 1.051 169 I HN 0.232 nan 8.210 nan 0.000 0.409 170 K N 1.215 121.642 120.400 0.044 0.000 2.032 170 K HA -0.243 4.081 4.320 0.008 0.000 0.209 170 K C 1.964 178.641 176.600 0.128 0.000 1.048 170 K CA 1.790 58.144 56.287 0.111 0.000 0.927 170 K CB -0.055 32.602 32.500 0.261 0.000 0.712 170 K HN 0.301 nan 8.250 nan 0.000 0.441 171 E N -0.747 119.508 120.200 0.093 0.000 2.085 171 E HA -0.174 4.181 4.350 0.008 0.000 0.194 171 E C 1.989 178.624 176.600 0.059 0.000 0.994 171 E CA 1.162 57.607 56.400 0.075 0.000 0.801 171 E CB -0.203 29.527 29.700 0.050 0.000 0.743 171 E HN 0.575 nan 8.360 nan 0.000 0.453 172 G N 1.045 109.867 108.800 0.037 0.000 2.402 172 G HA2 -0.214 3.751 3.960 0.008 0.000 0.216 172 G HA3 -0.214 3.751 3.960 0.008 0.000 0.216 172 G C 1.519 176.435 174.900 0.025 0.000 1.162 172 G CA 0.326 45.440 45.100 0.023 0.000 0.777 172 G HN 0.103 nan 8.290 nan 0.000 0.539 173 L N 0.639 121.883 121.223 0.035 0.000 2.376 173 L HA 0.051 4.395 4.340 0.008 0.000 0.219 173 L C 1.729 178.658 176.870 0.099 0.000 1.133 173 L CA 0.331 55.211 54.840 0.067 0.000 0.816 173 L CB -0.208 41.895 42.059 0.073 0.000 0.933 173 L HN 0.150 nan 8.230 nan 0.000 0.449 174 N N 0.473 119.236 118.700 0.105 0.000 2.383 174 N HA 0.046 4.791 4.740 0.008 0.000 0.192 174 N C 1.210 176.753 175.510 0.055 0.000 1.141 174 N CA 0.908 54.007 53.050 0.083 0.000 0.851 174 N CB 0.817 39.370 38.487 0.110 0.000 0.976 174 N HN 0.379 nan 8.380 nan 0.000 0.465 175 G N -0.029 108.796 108.800 0.042 0.000 2.132 175 G HA2 -0.221 3.744 3.960 0.008 0.000 0.228 175 G HA3 -0.221 3.744 3.960 0.008 0.000 0.228 175 G C 0.900 175.819 174.900 0.031 0.000 1.000 175 G CA 0.087 45.204 45.100 0.029 0.000 0.693 175 G HN 0.450 nan 8.290 nan 0.000 0.515 176 G N -0.013 108.808 108.800 0.036 0.000 2.920 176 G HA2 0.483 4.448 3.960 0.008 0.000 0.208 176 G HA3 0.483 4.448 3.960 0.008 0.000 0.208 176 G C 1.092 176.013 174.900 0.036 0.000 1.159 176 G CA 1.047 46.169 45.100 0.036 0.000 0.784 176 G HN 1.171 nan 8.290 nan 0.000 0.535 177 G N -0.832 107.989 108.800 0.034 0.000 2.611 177 G HA2 0.520 4.485 3.960 0.008 0.000 0.273 177 G HA3 0.520 4.485 3.960 0.008 0.000 0.273 177 G C -0.298 174.639 174.900 0.061 0.000 1.305 177 G CA -0.348 44.782 45.100 0.049 0.000 1.010 177 G HN 0.382 nan 8.290 nan 0.000 0.509 178 Q N -1.339 118.518 119.800 0.095 0.000 2.615 178 Q HA 0.424 4.769 4.340 0.008 0.000 0.298 178 Q C -1.416 174.669 176.000 0.141 0.000 1.023 178 Q CA -0.939 54.920 55.803 0.093 0.000 0.768 178 Q CB 2.412 31.192 28.738 0.071 0.000 1.500 178 Q HN 0.481 nan 8.270 nan 0.000 0.441 179 N N 0.609 119.372 118.700 0.106 0.000 3.151 179 N HA 0.046 4.791 4.740 0.008 0.000 0.219 179 N C -1.168 174.377 175.510 0.059 0.000 1.434 179 N CA 0.106 53.221 53.050 0.108 0.000 0.767 179 N CB 1.129 39.711 38.487 0.158 0.000 1.564 179 N HN 0.686 nan 8.380 nan 0.000 0.612 180 T N -1.293 113.285 114.554 0.040 0.000 3.273 180 T HA 0.316 4.671 4.350 0.008 0.000 0.254 180 T C 0.509 175.218 174.700 0.016 0.000 1.002 180 T CA -0.247 61.869 62.100 0.027 0.000 0.913 180 T CB -0.340 68.543 68.868 0.025 0.000 1.056 180 T HN 0.282 nan 8.240 nan 0.000 0.576 181 N N 0.000 118.707 118.700 0.012 0.000 1.763 181 N HA 0.000 4.745 4.740 0.008 0.000 0.220 181 N CA 0.000 53.051 53.050 0.001 0.000 0.885 181 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667