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 3mi0_1_F DATA FIRST_RESID 5 DATA SEQUENCE YFISPEQAMR ERSELARKGI ARAKSVVALA YAGGVLFVAE NPSRSLQKIS DATA SEQUENCE ELYDRVGFAA AGKFNEFDNL RRGGIQFADT RGYAYDRRDV TGRQLANVYA DATA SEQUENCE QTLGTIFTEQ AKPYEVELCV AEVAHYGETK RPELYRITYD GSIADEPHFV DATA SEQUENCE VMGGTTEPIA NALKESYAEN ASLTDALRIA VAALRAGSXX XXXXXXXXLG DATA SEQUENCE VASLEVAVLD ANRPRRAFRR ITGSALQALL 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.875 175.900 -0.041 0.000 1.272 5 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 5 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 6 F N 3.446 123.367 119.950 -0.049 0.000 2.495 6 F HA 0.733 5.260 4.527 0.000 0.000 0.327 6 F C -0.397 175.425 175.800 0.037 0.000 1.103 6 F CA -0.579 57.404 58.000 -0.028 0.000 0.949 6 F CB 1.359 40.300 39.000 -0.098 0.000 1.142 6 F HN 0.054 nan 8.300 nan 0.000 0.457 7 I N 1.120 121.787 120.570 0.163 0.000 2.892 7 I HA 0.362 4.532 4.170 0.000 0.000 0.306 7 I C -0.234 175.943 176.117 0.101 0.000 1.078 7 I CA -1.013 60.364 61.300 0.127 0.000 1.032 7 I CB 2.354 40.404 38.000 0.083 0.000 1.229 7 I HN 0.585 nan 8.210 nan 0.000 0.435 8 S N 3.527 119.278 115.700 0.084 0.000 2.593 8 S HA 0.247 4.717 4.470 0.000 0.000 0.269 8 S C -1.716 172.917 174.600 0.055 0.000 1.334 8 S CA -0.828 57.412 58.200 0.066 0.000 1.015 8 S CB 0.605 63.840 63.200 0.058 0.000 0.912 8 S HN 0.500 nan 8.310 nan 0.000 0.541 9 P HA -0.181 nan 4.420 nan 0.000 0.217 9 P C 1.418 178.749 177.300 0.051 0.000 1.150 9 P CA 1.373 64.499 63.100 0.045 0.000 0.832 9 P CB -0.022 31.704 31.700 0.043 0.000 0.787 10 E N 0.516 120.747 120.200 0.053 0.000 2.077 10 E HA -0.251 4.099 4.350 0.000 0.000 0.193 10 E C 2.268 178.904 176.600 0.060 0.000 0.989 10 E CA 1.115 57.550 56.400 0.057 0.000 0.800 10 E CB -0.318 29.412 29.700 0.050 0.000 0.746 10 E HN 0.208 nan 8.360 nan 0.000 0.452 11 Q N -0.061 119.771 119.800 0.054 0.000 2.079 11 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 11 Q C 2.098 178.125 176.000 0.044 0.000 0.974 11 Q CA 1.441 57.275 55.803 0.051 0.000 0.840 11 Q CB -0.170 28.600 28.738 0.054 0.000 0.898 11 Q HN 0.363 nan 8.270 nan 0.000 0.430 12 A N 0.580 123.421 122.820 0.035 0.000 1.933 12 A HA -0.226 4.094 4.320 0.000 0.000 0.218 12 A C 2.018 179.610 177.584 0.013 0.000 1.175 12 A CA 1.607 53.648 52.037 0.008 0.000 0.628 12 A CB -0.591 18.404 19.000 -0.008 0.000 0.814 12 A HN 0.557 nan 8.150 nan 0.000 0.444 13 M N -0.494 119.141 119.600 0.059 0.000 2.080 13 M HA -0.165 4.315 4.480 0.000 0.000 0.260 13 M C 2.200 178.609 176.300 0.181 0.000 1.068 13 M CA 2.196 57.578 55.300 0.137 0.000 1.109 13 M CB -0.238 32.455 32.600 0.155 0.000 1.342 13 M HN 0.440 nan 8.290 nan 0.000 0.405 14 R N -0.524 120.050 120.500 0.123 0.000 2.092 14 R HA -0.174 4.166 4.340 0.000 0.000 0.231 14 R C 2.127 178.483 176.300 0.092 0.000 1.119 14 R CA 1.885 58.054 56.100 0.116 0.000 0.970 14 R CB -0.269 30.078 30.300 0.078 0.000 0.864 14 R HN 0.570 nan 8.270 nan 0.000 0.440 15 E N 0.075 120.308 120.200 0.055 0.000 2.072 15 E HA -0.178 4.172 4.350 0.000 0.000 0.191 15 E C 2.093 178.697 176.600 0.006 0.000 0.985 15 E CA 1.197 57.609 56.400 0.020 0.000 0.801 15 E CB 0.163 29.862 29.700 -0.001 0.000 0.750 15 E HN 0.278 nan 8.360 nan 0.000 0.452 16 R N -0.192 120.303 120.500 -0.008 0.000 2.073 16 R HA -0.092 4.249 4.340 0.000 0.000 0.234 16 R C 2.659 179.010 176.300 0.085 0.000 1.134 16 R CA 1.375 57.430 56.100 -0.075 0.000 0.952 16 R CB -0.527 29.543 30.300 -0.383 0.000 0.850 16 R HN 0.054 nan 8.270 nan 0.000 0.433 17 S N 0.403 116.287 115.700 0.307 0.000 2.387 17 S HA -0.169 4.301 4.470 0.000 0.000 0.230 17 S C 1.763 176.353 174.600 -0.016 0.000 1.035 17 S CA 1.318 59.712 58.200 0.324 0.000 1.014 17 S CB -0.068 63.382 63.200 0.418 0.000 0.836 17 S HN 0.239 nan 8.310 nan 0.000 0.466 18 E N 0.881 121.093 120.200 0.019 0.000 2.046 18 E HA -0.030 4.320 4.350 0.000 0.000 0.190 18 E C 2.155 178.715 176.600 -0.068 0.000 0.982 18 E CA 0.664 57.052 56.400 -0.020 0.000 0.800 18 E CB -0.710 28.994 29.700 0.007 0.000 0.756 18 E HN 0.537 nan 8.360 nan 0.000 0.449 19 L N 0.547 121.734 121.223 -0.060 0.000 2.043 19 L HA -0.237 4.103 4.340 0.000 0.000 0.212 19 L C 2.195 179.002 176.870 -0.106 0.000 1.075 19 L CA 1.854 56.654 54.840 -0.067 0.000 0.752 19 L CB -0.171 41.854 42.059 -0.057 0.000 0.891 19 L HN 0.070 nan 8.230 nan 0.000 0.432 20 A N -0.647 122.053 122.820 -0.200 0.000 1.903 20 A HA -0.153 4.167 4.320 0.000 0.000 0.213 20 A C 2.395 179.774 177.584 -0.341 0.000 1.185 20 A CA 1.034 52.892 52.037 -0.299 0.000 0.628 20 A CB -0.523 18.166 19.000 -0.517 0.000 0.830 20 A HN 0.444 nan 8.150 nan 0.000 0.446 21 R N 0.242 120.498 120.500 -0.407 0.000 2.105 21 R HA -0.165 4.175 4.340 0.000 0.000 0.239 21 R C 1.954 178.210 176.300 -0.072 0.000 1.135 21 R CA 1.850 57.839 56.100 -0.185 0.000 0.967 21 R CB -0.213 30.044 30.300 -0.071 0.000 0.861 21 R HN 0.531 nan 8.270 nan 0.000 0.442 22 K N -0.819 119.538 120.400 -0.071 0.000 1.973 22 K HA -0.086 4.234 4.320 0.000 0.000 0.212 22 K C 2.123 178.709 176.600 -0.023 0.000 1.047 22 K CA 1.445 57.712 56.287 -0.034 0.000 0.937 22 K CB -0.516 31.965 32.500 -0.032 0.000 0.721 22 K HN 0.332 nan 8.250 nan 0.000 0.440 23 G N 1.654 110.434 108.800 -0.033 0.000 2.503 23 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 23 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 23 G C 1.508 176.418 174.900 0.017 0.000 1.131 23 G CA 1.124 46.219 45.100 -0.009 0.000 0.756 23 G HN 0.183 nan 8.290 nan 0.000 0.572 24 I N 1.044 121.623 120.570 0.016 0.000 2.286 24 I HA -0.063 4.107 4.170 0.000 0.000 0.245 24 I C 3.273 179.415 176.117 0.041 0.000 1.104 24 I CA 0.798 62.127 61.300 0.048 0.000 1.397 24 I CB -0.269 37.773 38.000 0.070 0.000 1.072 24 I HN 0.232 nan 8.210 nan 0.000 0.417 25 A N 0.952 123.788 122.820 0.027 0.000 1.902 25 A HA -0.253 4.067 4.320 0.000 0.000 0.217 25 A C 2.378 179.976 177.584 0.024 0.000 1.181 25 A CA 1.767 53.820 52.037 0.025 0.000 0.623 25 A CB -0.672 18.339 19.000 0.018 0.000 0.818 25 A HN 0.338 nan 8.150 nan 0.000 0.443 26 R N -0.486 120.027 120.500 0.021 0.000 2.293 26 R HA 0.088 4.428 4.340 0.000 0.000 0.219 26 R C 0.783 177.102 176.300 0.031 0.000 1.091 26 R CA 0.760 56.873 56.100 0.021 0.000 1.004 26 R CB -0.323 29.985 30.300 0.015 0.000 0.865 26 R HN 0.527 nan 8.270 nan 0.000 0.469 27 A N 0.568 123.414 122.820 0.044 0.000 2.256 27 A HA 0.385 4.705 4.320 0.000 0.000 0.318 27 A C -0.550 177.065 177.584 0.052 0.000 1.103 27 A CA -0.807 51.266 52.037 0.060 0.000 0.860 27 A CB 0.582 19.638 19.000 0.093 0.000 1.182 27 A HN 0.075 nan 8.150 nan 0.000 0.501 28 K N 0.539 120.975 120.400 0.060 0.000 2.344 28 K HA 0.219 4.539 4.320 0.000 0.000 0.260 28 K C 0.071 176.692 176.600 0.035 0.000 0.988 28 K CA 0.305 56.620 56.287 0.046 0.000 0.909 28 K CB 0.170 32.704 32.500 0.056 0.000 0.968 28 K HN 0.573 nan 8.250 nan 0.000 0.505 29 S N -0.047 115.667 115.700 0.024 0.000 2.638 29 S HA 0.589 5.059 4.470 0.000 0.000 0.298 29 S C -0.532 174.074 174.600 0.011 0.000 1.111 29 S CA -0.882 57.326 58.200 0.014 0.000 1.027 29 S CB 1.571 64.777 63.200 0.010 0.000 1.064 29 S HN 0.292 nan 8.310 nan 0.000 0.525 30 V N 1.864 121.780 119.914 0.004 0.000 2.925 30 V HA 0.755 4.875 4.120 0.000 0.000 0.311 30 V C -0.672 175.441 176.094 0.032 0.000 1.104 30 V CA -0.872 61.438 62.300 0.016 0.000 0.954 30 V CB 1.715 33.529 31.823 -0.016 0.000 1.022 30 V HN 0.777 nan 8.190 nan 0.000 0.427 31 V N 0.174 120.122 119.914 0.057 0.000 2.876 31 V HA 1.070 5.190 4.120 0.000 0.000 0.312 31 V C -0.350 175.796 176.094 0.088 0.000 1.085 31 V CA -0.761 61.572 62.300 0.055 0.000 0.945 31 V CB 1.775 33.600 31.823 0.003 0.000 1.017 31 V HN 1.501 nan 8.190 nan 0.000 0.428 32 A N 4.775 127.633 122.820 0.064 0.000 2.374 32 A HA 0.980 5.300 4.320 0.000 0.000 0.305 32 A C -1.117 176.456 177.584 -0.017 0.000 1.053 32 A CA -0.621 51.380 52.037 -0.059 0.000 0.726 32 A CB 1.462 20.424 19.000 -0.064 0.000 1.229 32 A HN 2.031 nan 8.150 nan 0.000 0.431 33 L N -0.236 120.967 121.223 -0.032 0.000 2.434 33 L HA 0.946 5.286 4.340 0.000 0.000 0.260 33 L C 0.015 176.986 176.870 0.170 0.000 0.983 33 L CA -1.088 53.825 54.840 0.121 0.000 0.820 33 L CB 0.959 43.164 42.059 0.243 0.000 1.361 33 L HN 0.925 nan 8.230 nan 0.000 0.410 34 A N 1.704 124.666 122.820 0.236 0.000 2.425 34 A HA 0.663 4.983 4.320 0.000 0.000 0.249 34 A C -0.701 177.103 177.584 0.366 0.000 1.084 34 A CA 0.206 52.382 52.037 0.232 0.000 0.781 34 A CB -0.125 18.986 19.000 0.185 0.000 1.019 34 A HN 1.182 nan 8.150 nan 0.000 0.490 35 Y N -1.713 118.635 120.300 0.079 0.000 2.715 35 Y HA 0.634 5.184 4.550 -0.000 0.000 0.331 35 Y C 1.006 176.917 175.900 0.017 0.000 1.197 35 Y CA -0.403 57.720 58.100 0.038 0.000 1.079 35 Y CB 0.763 39.232 38.460 0.014 0.000 1.298 35 Y HN 0.702 nan 8.280 nan 0.000 0.477 36 A N 0.874 123.663 122.820 -0.053 0.000 1.892 36 A HA -0.053 4.267 4.320 0.000 0.000 0.218 36 A C 1.886 179.212 177.584 -0.431 0.000 1.188 36 A CA 2.275 54.212 52.037 -0.167 0.000 0.631 36 A CB -1.715 17.288 19.000 0.004 0.000 0.822 36 A HN 1.278 nan 8.150 nan 0.000 0.447 37 G N -2.583 105.654 108.800 -0.938 0.000 2.985 37 G HA2 0.446 4.406 3.960 0.000 0.000 0.209 37 G HA3 0.446 4.406 3.960 0.000 0.000 0.209 37 G C 0.763 175.222 174.900 -0.735 0.000 1.165 37 G CA 0.795 45.471 45.100 -0.706 0.000 0.776 37 G HN 1.487 nan 8.290 nan 0.000 0.541 38 G N -1.335 106.897 108.800 -0.947 0.000 2.174 38 G HA2 0.145 4.105 3.960 0.000 0.000 0.070 38 G HA3 0.145 4.105 3.960 0.000 0.000 0.070 38 G C -1.297 173.463 174.900 -0.234 0.000 1.120 38 G CA 0.051 44.914 45.100 -0.395 0.000 1.194 38 G HN 0.635 nan 8.290 nan 0.000 0.435 39 V N 0.877 120.809 119.914 0.028 0.000 2.789 39 V HA 0.772 4.892 4.120 0.000 0.000 0.311 39 V C -0.909 175.245 176.094 0.100 0.000 1.073 39 V CA -0.595 61.740 62.300 0.059 0.000 0.921 39 V CB 1.743 33.483 31.823 -0.138 0.000 1.009 39 V HN 0.999 nan 8.190 nan 0.000 0.426 40 L N 4.118 125.322 121.223 -0.033 0.000 2.341 40 L HA 0.739 5.079 4.340 0.000 0.000 0.278 40 L C -1.433 175.265 176.870 -0.287 0.000 1.005 40 L CA 0.081 54.843 54.840 -0.131 0.000 0.818 40 L CB 1.393 43.337 42.059 -0.192 0.000 1.259 40 L HN 0.455 nan 8.230 nan 0.000 0.418 41 F N 4.693 124.674 119.950 0.051 0.000 2.467 41 F HA 0.692 5.219 4.527 0.000 0.000 0.336 41 F C -0.347 175.465 175.800 0.021 0.000 1.123 41 F CA -0.677 57.355 58.000 0.055 0.000 0.964 41 F CB 2.054 41.117 39.000 0.105 0.000 1.136 41 F HN 0.124 nan 8.300 nan 0.000 0.447 42 V N 2.982 123.010 119.914 0.191 0.000 2.569 42 V HA 0.857 4.977 4.120 0.000 0.000 0.301 42 V C -0.645 175.503 176.094 0.089 0.000 1.044 42 V CA -0.812 61.550 62.300 0.103 0.000 0.874 42 V CB 1.556 33.401 31.823 0.038 0.000 1.002 42 V HN 0.893 nan 8.190 nan 0.000 0.424 43 A N 3.055 125.921 122.820 0.077 0.000 2.435 43 A HA 0.774 5.094 4.320 0.000 0.000 0.304 43 A C -0.495 177.117 177.584 0.045 0.000 1.064 43 A CA -0.655 51.415 52.037 0.056 0.000 0.727 43 A CB 1.555 20.587 19.000 0.054 0.000 1.284 43 A HN 0.820 nan 8.150 nan 0.000 0.415 44 E N 1.262 121.484 120.200 0.037 0.000 2.070 44 E HA 0.233 4.583 4.350 0.000 0.000 0.282 44 E C -0.970 175.656 176.600 0.044 0.000 1.104 44 E CA -0.071 56.348 56.400 0.033 0.000 0.876 44 E CB 0.178 29.894 29.700 0.026 0.000 1.055 44 E HN 0.497 nan 8.360 nan 0.000 0.401 45 N N 6.076 124.802 118.700 0.044 0.000 2.571 45 N HA 0.193 4.933 4.740 0.000 0.000 0.286 45 N C -2.228 173.303 175.510 0.035 0.000 1.138 45 N CA -1.657 51.424 53.050 0.051 0.000 0.859 45 N CB 1.660 40.191 38.487 0.074 0.000 1.414 45 N HN 0.193 nan 8.380 nan 0.000 0.529 46 P HA -0.070 nan 4.420 nan 0.000 0.216 46 P C 0.514 177.817 177.300 0.005 0.000 1.153 46 P CA 0.510 63.617 63.100 0.011 0.000 0.844 46 P CB 0.172 31.875 31.700 0.005 0.000 0.787 47 S N 0.127 115.826 115.700 -0.003 0.000 2.566 47 S HA -0.019 4.451 4.470 0.000 0.000 0.280 47 S C 1.507 176.107 174.600 -0.000 0.000 1.343 47 S CA -0.187 58.002 58.200 -0.019 0.000 1.036 47 S CB 0.376 63.543 63.200 -0.056 0.000 0.866 47 S HN 0.204 nan 8.310 nan 0.000 0.526 48 R N 1.755 122.251 120.500 -0.006 0.000 2.254 48 R HA 0.276 4.616 4.340 0.000 0.000 0.193 48 R C 1.759 178.068 176.300 0.014 0.000 0.929 48 R CA 0.472 56.577 56.100 0.009 0.000 1.038 48 R CB -0.348 29.955 30.300 0.005 0.000 1.009 48 R HN 0.459 nan 8.270 nan 0.000 0.512 49 S N 1.176 116.871 115.700 -0.009 0.000 2.460 49 S HA 0.275 4.745 4.470 0.000 0.000 0.226 49 S C 0.604 175.201 174.600 -0.005 0.000 1.057 49 S CA -0.149 58.047 58.200 -0.006 0.000 0.948 49 S CB 0.173 63.355 63.200 -0.030 0.000 0.822 49 S HN 0.084 nan 8.310 nan 0.000 0.512 50 L N 2.940 124.113 121.223 -0.083 0.000 2.313 50 L HA 0.353 4.693 4.340 0.000 0.000 0.282 50 L C -0.092 176.845 176.870 0.110 0.000 1.092 50 L CA -0.133 54.615 54.840 -0.153 0.000 0.831 50 L CB 0.313 42.006 42.059 -0.610 0.000 1.159 50 L HN 0.186 nan 8.230 nan 0.000 0.442 51 Q N 2.879 122.887 119.800 0.346 0.000 2.306 51 Q HA 0.367 4.707 4.340 0.000 0.000 0.265 51 Q C -0.205 176.097 176.000 0.503 0.000 1.022 51 Q CA -0.789 55.222 55.803 0.347 0.000 0.853 51 Q CB 2.528 31.417 28.738 0.251 0.000 1.327 51 Q HN 0.497 nan 8.270 nan 0.000 0.449 52 K N 0.712 121.306 120.400 0.323 0.000 2.373 52 K HA 0.335 4.655 4.320 0.000 0.000 0.200 52 K C 0.070 176.691 176.600 0.036 0.000 1.054 52 K CA 0.293 56.679 56.287 0.165 0.000 1.065 52 K CB 0.878 33.392 32.500 0.024 0.000 0.886 52 K HN 0.448 nan 8.250 nan 0.000 0.546 53 I N 0.638 121.274 120.570 0.110 0.000 2.509 53 I HA 0.239 4.409 4.170 0.000 0.000 0.293 53 I C -0.613 175.574 176.117 0.117 0.000 1.020 53 I CA -0.770 60.553 61.300 0.038 0.000 1.088 53 I CB 2.133 40.163 38.000 0.051 0.000 1.267 53 I HN -0.124 nan 8.210 nan 0.000 0.430 54 S N 4.103 119.771 115.700 -0.053 0.000 2.570 54 S HA 0.290 4.760 4.470 0.000 0.000 0.270 54 S C -1.208 172.845 174.600 -0.911 0.000 1.149 54 S CA -0.719 57.234 58.200 -0.411 0.000 0.837 54 S CB 1.829 64.908 63.200 -0.201 0.000 1.124 54 S HN 0.694 nan 8.310 nan 0.000 0.465 55 E N 2.424 121.812 120.200 -1.352 0.000 2.354 55 E HA 0.350 4.700 4.350 0.000 0.000 0.269 55 E C 0.021 176.430 176.600 -0.319 0.000 1.036 55 E CA -0.361 55.484 56.400 -0.924 0.000 0.876 55 E CB 0.603 29.897 29.700 -0.676 0.000 1.009 55 E HN 0.666 nan 8.360 nan 0.000 0.416 56 L N 3.125 124.304 121.223 -0.074 0.000 2.519 56 L HA 0.258 4.598 4.340 0.000 0.000 0.194 56 L C 0.077 177.070 176.870 0.204 0.000 1.072 56 L CA 0.011 54.888 54.840 0.062 0.000 0.845 56 L CB 0.372 42.531 42.059 0.166 0.000 1.138 56 L HN 0.607 nan 8.230 nan 0.000 0.487 57 Y N -0.688 119.640 120.300 0.047 0.000 2.896 57 Y HA 0.160 4.710 4.550 0.000 0.000 0.317 57 Y C 0.567 176.521 175.900 0.089 0.000 1.444 57 Y CA -1.063 57.078 58.100 0.069 0.000 1.084 57 Y CB 0.681 39.195 38.460 0.091 0.000 1.382 57 Y HN -0.069 nan 8.280 nan 0.000 0.471 58 D N 0.286 120.557 120.400 -0.215 0.000 2.154 58 D HA -0.175 4.465 4.640 0.000 0.000 0.190 58 D C 0.972 177.318 176.300 0.077 0.000 1.003 58 D CA 1.843 55.805 54.000 -0.063 0.000 0.849 58 D CB 0.143 40.930 40.800 -0.022 0.000 0.942 58 D HN 0.310 nan 8.370 nan 0.000 0.446 59 R N -0.202 120.366 120.500 0.113 0.000 2.577 59 R HA 0.277 4.617 4.340 0.000 0.000 0.344 59 R C -0.412 175.984 176.300 0.160 0.000 1.037 59 R CA -0.160 55.984 56.100 0.074 0.000 1.102 59 R CB 0.767 30.990 30.300 -0.128 0.000 1.313 59 R HN 0.028 nan 8.270 nan 0.000 0.561 60 V N 0.149 120.198 119.914 0.225 0.000 2.495 60 V HA 0.733 4.853 4.120 0.000 0.000 0.298 60 V C 0.462 176.724 176.094 0.280 0.000 1.031 60 V CA -0.966 61.490 62.300 0.261 0.000 0.871 60 V CB 1.929 33.909 31.823 0.261 0.000 0.988 60 V HN 0.289 nan 8.190 nan 0.000 0.432 61 G N 2.477 111.493 108.800 0.360 0.000 2.511 61 G HA2 0.774 4.734 3.960 0.000 0.000 0.318 61 G HA3 0.774 4.734 3.960 0.000 0.000 0.318 61 G C -1.751 173.315 174.900 0.275 0.000 1.210 61 G CA -0.587 44.715 45.100 0.337 0.000 0.969 61 G HN 0.587 nan 8.290 nan 0.000 0.484 62 F N 0.496 120.331 119.950 -0.192 0.000 2.578 62 F HA 0.752 5.279 4.527 0.000 0.000 0.311 62 F C -0.406 175.133 175.800 -0.435 0.000 1.094 62 F CA -0.739 57.142 58.000 -0.198 0.000 0.923 62 F CB 2.185 41.115 39.000 -0.116 0.000 1.230 62 F HN 0.791 nan 8.300 nan 0.000 0.450 63 A N 3.818 126.121 122.820 -0.862 0.000 2.520 63 A HA 0.966 5.286 4.320 0.000 0.000 0.298 63 A C -1.794 175.210 177.584 -0.966 0.000 1.051 63 A CA -0.118 51.495 52.037 -0.705 0.000 0.690 63 A CB 1.360 20.172 19.000 -0.313 0.000 1.281 63 A HN 1.660 nan 8.150 nan 0.000 0.402 64 A N 0.246 122.550 122.820 -0.860 0.000 2.594 64 A HA 1.023 5.343 4.320 0.000 0.000 0.291 64 A C -0.479 176.639 177.584 -0.776 0.000 1.105 64 A CA -0.063 51.432 52.037 -0.903 0.000 0.694 64 A CB 1.410 19.720 19.000 -1.150 0.000 1.291 64 A HN 2.601 nan 8.150 nan 0.000 0.410 65 A N -0.437 122.098 122.820 -0.475 0.000 2.475 65 A HA 1.017 5.337 4.320 0.000 0.000 0.301 65 A C 0.265 177.876 177.584 0.046 0.000 1.059 65 A CA 0.250 52.175 52.037 -0.187 0.000 0.710 65 A CB 1.248 20.201 19.000 -0.078 0.000 1.288 65 A HN 2.874 nan 8.150 nan 0.000 0.408 66 G N 0.514 109.459 108.800 0.241 0.000 2.250 66 G HA2 0.132 4.092 3.960 0.000 0.000 0.252 66 G HA3 0.132 4.092 3.960 0.000 0.000 0.252 66 G C -0.630 174.476 174.900 0.343 0.000 1.325 66 G CA -0.340 44.925 45.100 0.275 0.000 1.091 66 G HN 0.835 nan 8.290 nan 0.000 0.476 67 K N 0.495 121.000 120.400 0.175 0.000 2.349 67 K HA 0.412 4.732 4.320 0.000 0.000 0.289 67 K C 1.233 177.663 176.600 -0.283 0.000 1.064 67 K CA -0.303 55.982 56.287 -0.002 0.000 0.947 67 K CB 0.285 32.733 32.500 -0.086 0.000 1.007 67 K HN 0.428 nan 8.250 nan 0.000 0.478 68 F N 5.358 124.977 119.950 -0.551 0.000 2.043 68 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 68 F C 1.757 177.026 175.800 -0.884 0.000 1.121 68 F CA 2.656 59.962 58.000 -1.157 0.000 1.199 68 F CB -0.382 38.299 39.000 -0.532 0.000 0.968 68 F HN 0.839 nan 8.300 nan 0.000 0.478 69 N N -0.532 117.951 118.700 -0.363 0.000 2.192 69 N HA -0.247 4.493 4.740 0.000 0.000 0.188 69 N C 1.450 176.689 175.510 -0.452 0.000 1.013 69 N CA 1.834 54.679 53.050 -0.343 0.000 0.863 69 N CB -0.651 37.761 38.487 -0.124 0.000 0.990 69 N HN 0.560 nan 8.380 nan 0.000 0.430 70 E N -0.004 119.888 120.200 -0.513 0.000 2.051 70 E HA -0.112 4.238 4.350 0.000 0.000 0.189 70 E C 1.606 178.080 176.600 -0.210 0.000 0.979 70 E CA 1.184 57.232 56.400 -0.586 0.000 0.803 70 E CB -0.255 28.866 29.700 -0.966 0.000 0.761 70 E HN 0.697 nan 8.360 nan 0.000 0.451 71 F N 1.056 120.919 119.950 -0.146 0.000 2.558 71 F HA 0.124 4.651 4.527 0.000 0.000 0.298 71 F C 1.563 177.322 175.800 -0.069 0.000 1.119 71 F CA 0.727 58.727 58.000 -0.001 0.000 1.451 71 F CB -0.427 38.599 39.000 0.044 0.000 1.091 71 F HN -0.143 nan 8.300 nan 0.000 0.563 72 D N 0.412 120.586 120.400 -0.378 0.000 2.183 72 D HA -0.178 4.462 4.640 0.000 0.000 0.203 72 D C 2.041 178.228 176.300 -0.189 0.000 0.969 72 D CA 1.060 54.819 54.000 -0.402 0.000 0.842 72 D CB -0.341 39.866 40.800 -0.988 0.000 0.957 72 D HN 0.191 nan 8.370 nan 0.000 0.484 73 N N -0.159 118.460 118.700 -0.135 0.000 2.043 73 N HA -0.142 4.598 4.740 0.000 0.000 0.193 73 N C 1.645 177.208 175.510 0.089 0.000 1.037 73 N CA 0.824 53.877 53.050 0.006 0.000 0.851 73 N CB -0.158 38.390 38.487 0.102 0.000 1.027 73 N HN 0.181 nan 8.380 nan 0.000 0.422 74 L N 1.812 123.149 121.223 0.189 0.000 2.083 74 L HA -0.065 4.275 4.340 0.000 0.000 0.209 74 L C 2.528 179.506 176.870 0.179 0.000 1.083 74 L CA 1.156 56.164 54.840 0.280 0.000 0.752 74 L CB -1.065 41.191 42.059 0.329 0.000 0.899 74 L HN 0.200 nan 8.230 nan 0.000 0.433 75 R N -0.404 120.020 120.500 -0.127 0.000 2.073 75 R HA -0.148 4.192 4.340 0.000 0.000 0.234 75 R C 2.424 178.573 176.300 -0.251 0.000 1.134 75 R CA 1.354 57.085 56.100 -0.616 0.000 0.952 75 R CB -0.042 29.809 30.300 -0.747 0.000 0.850 75 R HN 0.268 nan 8.270 nan 0.000 0.433 76 R N -0.649 119.774 120.500 -0.128 0.000 2.083 76 R HA -0.092 4.248 4.340 0.000 0.000 0.237 76 R C 2.414 178.708 176.300 -0.010 0.000 1.137 76 R CA 1.442 57.505 56.100 -0.063 0.000 0.951 76 R CB -0.667 29.608 30.300 -0.040 0.000 0.851 76 R HN 0.404 nan 8.270 nan 0.000 0.434 77 G N 0.135 108.954 108.800 0.031 0.000 2.442 77 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 77 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 77 G C 1.466 176.384 174.900 0.029 0.000 1.141 77 G CA 0.959 46.088 45.100 0.049 0.000 0.763 77 G HN 0.478 nan 8.290 nan 0.000 0.554 78 G N 0.856 109.673 108.800 0.029 0.000 2.402 78 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 78 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 78 G C 1.761 176.687 174.900 0.044 0.000 1.162 78 G CA 0.669 45.741 45.100 -0.047 0.000 0.777 78 G HN 0.436 nan 8.290 nan 0.000 0.539 79 I N 0.281 120.864 120.570 0.021 0.000 2.286 79 I HA -0.185 3.985 4.170 0.000 0.000 0.248 79 I C 2.827 178.983 176.117 0.065 0.000 1.115 79 I CA 1.362 62.688 61.300 0.044 0.000 1.392 79 I CB -0.103 37.892 38.000 -0.010 0.000 1.065 79 I HN 0.200 nan 8.210 nan 0.000 0.418 80 Q N 1.051 120.881 119.800 0.049 0.000 2.050 80 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 80 Q C 2.096 178.129 176.000 0.055 0.000 0.980 80 Q CA 2.077 57.906 55.803 0.044 0.000 0.840 80 Q CB -0.589 28.173 28.738 0.040 0.000 0.898 80 Q HN 0.488 nan 8.270 nan 0.000 0.424 81 F N 0.195 120.102 119.950 -0.072 0.000 2.102 81 F HA -0.115 4.412 4.527 0.000 0.000 0.298 81 F C 1.940 177.677 175.800 -0.103 0.000 1.105 81 F CA 1.763 59.707 58.000 -0.094 0.000 1.239 81 F CB -0.654 38.252 39.000 -0.156 0.000 0.991 81 F HN 0.166 nan 8.300 nan 0.000 0.474 82 A N 0.043 122.891 122.820 0.047 0.000 1.877 82 A HA -0.194 4.126 4.320 0.000 0.000 0.216 82 A C 1.969 179.395 177.584 -0.263 0.000 1.186 82 A CA 1.999 53.923 52.037 -0.189 0.000 0.620 82 A CB -1.073 17.886 19.000 -0.068 0.000 0.822 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 D N -0.668 119.744 120.400 0.020 0.000 2.117 83 D HA -0.085 4.555 4.640 0.000 0.000 0.197 83 D C 2.011 178.336 176.300 0.042 0.000 0.987 83 D CA 1.799 55.885 54.000 0.142 0.000 0.829 83 D CB -0.611 40.264 40.800 0.124 0.000 0.961 83 D HN 0.390 nan 8.370 nan 0.000 0.460 84 T N 0.870 115.388 114.554 -0.060 0.000 2.777 84 T HA -0.095 4.255 4.350 0.000 0.000 0.266 84 T C 1.946 176.589 174.700 -0.094 0.000 1.040 84 T CA 0.718 62.780 62.100 -0.065 0.000 1.141 84 T CB 0.174 68.972 68.868 -0.117 0.000 0.868 84 T HN 0.004 nan 8.240 nan 0.000 0.444 85 R N 0.729 121.069 120.500 -0.267 0.000 2.075 85 R HA 0.038 4.378 4.340 0.000 0.000 0.232 85 R C 2.798 179.087 176.300 -0.018 0.000 1.126 85 R CA 1.444 57.425 56.100 -0.199 0.000 0.963 85 R CB -1.270 28.751 30.300 -0.464 0.000 0.858 85 R HN 0.490 nan 8.270 nan 0.000 0.435 86 G N -0.693 108.058 108.800 -0.081 0.000 2.432 86 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 86 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 86 G C 1.394 176.375 174.900 0.135 0.000 1.135 86 G CA 0.459 45.599 45.100 0.066 0.000 0.767 86 G HN 0.348 nan 8.290 nan 0.000 0.550 87 Y N 1.671 121.973 120.300 0.003 0.000 2.243 87 Y HA 0.262 4.812 4.550 0.000 0.000 0.293 87 Y C 2.810 178.650 175.900 -0.099 0.000 1.124 87 Y CA 0.887 58.973 58.100 -0.023 0.000 1.159 87 Y CB -0.254 38.187 38.460 -0.031 0.000 1.008 87 Y HN 0.209 nan 8.280 nan 0.000 0.527 88 A N -1.267 121.432 122.820 -0.202 0.000 2.015 88 A HA -0.030 4.290 4.320 0.000 0.000 0.219 88 A C 0.904 178.021 177.584 -0.778 0.000 1.163 88 A CA 1.451 53.194 52.037 -0.490 0.000 0.646 88 A CB -0.605 18.114 19.000 -0.468 0.000 0.806 88 A HN 0.563 nan 8.150 nan 0.000 0.448 89 Y N -1.821 118.396 120.300 -0.137 0.000 2.641 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.108 89 Y C 0.190 176.036 175.900 -0.091 0.000 0.887 89 Y CA -0.210 57.825 58.100 -0.107 0.000 1.812 89 Y CB 0.129 38.535 38.460 -0.089 0.000 1.148 89 Y HN 0.211 nan 8.280 nan 0.000 0.271 90 D N -1.638 118.854 120.400 0.153 0.000 2.602 90 D HA 0.348 4.988 4.640 0.000 0.000 0.236 90 D C 0.285 176.663 176.300 0.131 0.000 1.209 90 D CA -0.512 53.542 54.000 0.090 0.000 0.831 90 D CB 1.497 42.334 40.800 0.062 0.000 1.478 90 D HN 0.159 nan 8.370 nan 0.000 0.438 91 R N 0.632 121.239 120.500 0.177 0.000 2.096 91 R HA -0.091 4.249 4.340 0.000 0.000 0.240 91 R C 1.615 178.092 176.300 0.295 0.000 1.139 91 R CA 1.107 57.405 56.100 0.330 0.000 0.952 91 R CB -0.147 30.329 30.300 0.294 0.000 0.854 91 R HN 0.344 nan 8.270 nan 0.000 0.436 92 R N 0.560 121.155 120.500 0.158 0.000 2.357 92 R HA -0.066 4.274 4.340 0.000 0.000 0.202 92 R C 0.782 177.131 176.300 0.081 0.000 1.047 92 R CA 0.655 56.807 56.100 0.086 0.000 1.034 92 R CB 0.071 30.330 30.300 -0.069 0.000 0.875 92 R HN 0.307 nan 8.270 nan 0.000 0.473 93 D N -0.343 120.099 120.400 0.069 0.000 2.354 93 D HA 0.008 4.648 4.640 0.000 0.000 0.209 93 D C 0.016 176.304 176.300 -0.020 0.000 1.015 93 D CA 0.386 54.390 54.000 0.007 0.000 0.867 93 D CB 0.599 41.385 40.800 -0.024 0.000 0.933 93 D HN -0.061 nan 8.370 nan 0.000 0.520 94 V N 1.819 121.726 119.914 -0.013 0.000 2.530 94 V HA 0.247 4.367 4.120 0.000 0.000 0.282 94 V C 0.696 176.815 176.094 0.041 0.000 1.048 94 V CA 0.042 62.281 62.300 -0.101 0.000 0.997 94 V CB 1.360 32.887 31.823 -0.493 0.000 0.987 94 V HN 0.160 nan 8.190 nan 0.000 0.477 95 T N 1.074 115.650 114.554 0.037 0.000 2.896 95 T HA 0.545 4.895 4.350 0.000 0.000 0.297 95 T C 1.104 175.837 174.700 0.055 0.000 1.108 95 T CA -0.004 62.142 62.100 0.076 0.000 1.004 95 T CB 1.800 70.704 68.868 0.059 0.000 1.159 95 T HN 0.652 nan 8.240 nan 0.000 0.499 96 G N 0.571 109.425 108.800 0.090 0.000 2.440 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 96 G C 1.404 176.209 174.900 -0.158 0.000 1.154 96 G CA 0.865 46.013 45.100 0.079 0.000 0.767 96 G HN 0.887 nan 8.290 nan 0.000 0.552 97 R N 0.211 120.589 120.500 -0.204 0.000 2.091 97 R HA -0.120 4.220 4.340 0.000 0.000 0.238 97 R C 2.657 178.771 176.300 -0.311 0.000 1.136 97 R CA 1.857 57.691 56.100 -0.444 0.000 0.959 97 R CB -0.340 29.868 30.300 -0.154 0.000 0.856 97 R HN 0.477 nan 8.270 nan 0.000 0.437 98 Q N 0.000 119.708 119.800 -0.153 0.000 2.050 98 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 98 Q C 2.212 178.076 176.000 -0.226 0.000 0.980 98 Q CA 1.141 56.876 55.803 -0.114 0.000 0.840 98 Q CB -0.040 28.718 28.738 0.034 0.000 0.898 98 Q HN 0.291 nan 8.270 nan 0.000 0.424 99 L N 0.380 121.492 121.223 -0.185 0.000 2.012 99 L HA -0.180 4.160 4.340 0.000 0.000 0.210 99 L C 2.420 179.126 176.870 -0.274 0.000 1.073 99 L CA 1.910 56.576 54.840 -0.290 0.000 0.748 99 L CB -1.619 40.406 42.059 -0.057 0.000 0.891 99 L HN 0.224 nan 8.230 nan 0.000 0.431 100 A N -0.108 122.604 122.820 -0.180 0.000 1.883 100 A HA -0.265 4.055 4.320 0.000 0.000 0.217 100 A C 2.179 179.678 177.584 -0.142 0.000 1.186 100 A CA 1.945 53.913 52.037 -0.115 0.000 0.624 100 A CB -0.728 18.015 19.000 -0.428 0.000 0.822 100 A HN 0.483 nan 8.150 nan 0.000 0.444 101 N N 0.307 118.864 118.700 -0.239 0.000 2.061 101 N HA -0.150 4.590 4.740 0.000 0.000 0.193 101 N C 1.714 177.091 175.510 -0.221 0.000 1.030 101 N CA 1.939 54.871 53.050 -0.196 0.000 0.856 101 N CB -0.395 37.978 38.487 -0.191 0.000 1.023 101 N HN 0.218 nan 8.380 nan 0.000 0.424 102 V N 0.471 120.152 119.914 -0.387 0.000 2.407 102 V HA -0.207 3.913 4.120 0.000 0.000 0.248 102 V C 1.880 177.771 176.094 -0.339 0.000 1.055 102 V CA 1.337 63.328 62.300 -0.516 0.000 1.049 102 V CB -0.766 30.403 31.823 -1.091 0.000 0.662 102 V HN 0.261 nan 8.190 nan 0.000 0.455 103 Y N 0.632 120.811 120.300 -0.201 0.000 2.242 103 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 103 Y C 2.519 178.365 175.900 -0.089 0.000 1.137 103 Y CA 0.825 58.864 58.100 -0.103 0.000 1.181 103 Y CB -1.124 37.314 38.460 -0.037 0.000 0.989 103 Y HN 0.182 nan 8.280 nan 0.000 0.527 104 A N -0.172 122.679 122.820 0.051 0.000 1.883 104 A HA -0.314 4.006 4.320 0.000 0.000 0.217 104 A C 2.235 179.803 177.584 -0.026 0.000 1.186 104 A CA 2.069 54.102 52.037 -0.006 0.000 0.624 104 A CB -0.909 18.067 19.000 -0.039 0.000 0.822 104 A HN 0.538 nan 8.150 nan 0.000 0.444 105 Q N -0.968 118.800 119.800 -0.052 0.000 2.119 105 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 105 Q C 1.978 177.956 176.000 -0.036 0.000 0.972 105 Q CA 2.004 57.776 55.803 -0.052 0.000 0.847 105 Q CB -0.227 28.464 28.738 -0.078 0.000 0.903 105 Q HN 0.631 nan 8.270 nan 0.000 0.433 106 T N 1.123 115.656 114.554 -0.034 0.000 2.770 106 T HA -0.076 4.274 4.350 0.000 0.000 0.263 106 T C 1.805 176.491 174.700 -0.024 0.000 1.039 106 T CA 1.055 63.139 62.100 -0.027 0.000 1.142 106 T CB -0.188 68.677 68.868 -0.004 0.000 0.868 106 T HN 0.223 nan 8.240 nan 0.000 0.435 107 L N 0.815 122.046 121.223 0.013 0.000 2.083 107 L HA -0.015 4.325 4.340 0.000 0.000 0.209 107 L C 3.002 179.906 176.870 0.056 0.000 1.083 107 L CA 1.290 56.143 54.840 0.022 0.000 0.752 107 L CB -0.986 41.103 42.059 0.052 0.000 0.899 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 G N -0.761 108.053 108.800 0.024 0.000 2.446 108 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 108 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 108 G C 1.562 176.516 174.900 0.090 0.000 1.168 108 G CA 1.433 46.559 45.100 0.042 0.000 0.771 108 G HN 0.302 nan 8.290 nan 0.000 0.551 109 T N 1.186 115.763 114.554 0.038 0.000 2.777 109 T HA -0.002 4.348 4.350 0.000 0.000 0.266 109 T C 2.397 177.111 174.700 0.023 0.000 1.040 109 T CA 0.900 63.015 62.100 0.026 0.000 1.141 109 T CB -0.120 68.744 68.868 -0.007 0.000 0.868 109 T HN 0.250 nan 8.240 nan 0.000 0.444 110 I N 0.327 120.890 120.570 -0.011 0.000 2.142 110 I HA -0.143 4.027 4.170 0.000 0.000 0.240 110 I C 2.133 178.278 176.117 0.047 0.000 1.078 110 I CA 1.381 62.647 61.300 -0.058 0.000 1.343 110 I CB -0.408 37.440 38.000 -0.254 0.000 1.046 110 I HN 0.138 nan 8.210 nan 0.000 0.405 111 F N 1.487 121.438 119.950 0.001 0.000 2.192 111 F HA -0.281 4.246 4.527 -0.000 0.000 0.301 111 F C 2.396 178.223 175.800 0.045 0.000 1.079 111 F CA 2.036 60.073 58.000 0.062 0.000 1.303 111 F CB -0.288 38.767 39.000 0.091 0.000 1.024 111 F HN -0.021 nan 8.300 nan 0.000 0.494 112 T N -0.998 113.627 114.554 0.118 0.000 3.010 112 T HA -0.013 4.337 4.350 0.000 0.000 0.252 112 T C 1.535 176.225 174.700 -0.017 0.000 1.047 112 T CA 0.986 63.113 62.100 0.046 0.000 1.140 112 T CB 0.040 68.973 68.868 0.108 0.000 0.885 112 T HN 0.142 nan 8.240 nan 0.000 0.464 113 E N 1.138 121.333 120.200 -0.008 0.000 2.431 113 E HA 0.193 4.543 4.350 0.000 0.000 0.200 113 E C 0.582 177.166 176.600 -0.026 0.000 0.995 113 E CA 0.225 56.615 56.400 -0.016 0.000 0.915 113 E CB 0.277 29.974 29.700 -0.005 0.000 0.930 113 E HN 0.569 nan 8.360 nan 0.000 0.496 114 Q N -0.168 119.612 119.800 -0.033 0.000 2.222 114 Q HA 0.525 4.865 4.340 0.000 0.000 0.252 114 Q C 0.918 176.896 176.000 -0.038 0.000 0.926 114 Q CA -0.118 55.673 55.803 -0.021 0.000 0.899 114 Q CB 1.747 30.488 28.738 0.005 0.000 1.250 114 Q HN 0.007 nan 8.270 nan 0.000 0.441 115 A N 2.836 125.640 122.820 -0.026 0.000 1.903 115 A HA -0.214 4.106 4.320 0.000 0.000 0.219 115 A C 0.823 178.378 177.584 -0.048 0.000 1.191 115 A CA 1.722 53.735 52.037 -0.040 0.000 0.638 115 A CB -0.060 18.925 19.000 -0.025 0.000 0.823 115 A HN 0.590 nan 8.150 nan 0.000 0.451 116 K N -0.008 120.385 120.400 -0.012 0.000 2.259 116 K HA 0.451 4.771 4.320 0.000 0.000 0.252 116 K C -2.980 173.647 176.600 0.045 0.000 0.936 116 K CA -2.526 53.760 56.287 -0.003 0.000 0.810 116 K CB 1.999 34.512 32.500 0.022 0.000 1.143 116 K HN 0.070 nan 8.250 nan 0.000 0.427 117 P HA 0.088 nan 4.420 nan 0.000 0.278 117 P C -1.093 176.395 177.300 0.313 0.000 1.258 117 P CA -0.399 62.785 63.100 0.139 0.000 0.811 117 P CB 0.483 32.233 31.700 0.082 0.000 1.063 118 Y N 0.324 120.719 120.300 0.158 0.000 2.359 118 Y HA 0.103 4.653 4.550 -0.000 0.000 0.334 118 Y C 1.164 177.150 175.900 0.143 0.000 1.058 118 Y CA -0.207 57.973 58.100 0.133 0.000 1.244 118 Y CB 0.155 38.704 38.460 0.148 0.000 1.187 118 Y HN 0.340 nan 8.280 nan 0.000 0.510 119 E N 3.653 123.933 120.200 0.134 0.000 1.892 119 E HA 0.363 4.713 4.350 0.000 0.000 0.271 119 E C -0.763 175.922 176.600 0.142 0.000 1.146 119 E CA -0.320 56.133 56.400 0.087 0.000 1.096 119 E CB 0.067 29.778 29.700 0.019 0.000 1.155 119 E HN 0.400 nan 8.360 nan 0.000 0.458 120 V N -1.261 118.787 119.914 0.223 0.000 3.188 120 V HA 0.598 4.718 4.120 0.000 0.000 0.305 120 V C -1.063 175.137 176.094 0.177 0.000 1.232 120 V CA -1.053 61.376 62.300 0.216 0.000 1.043 120 V CB 2.464 34.452 31.823 0.275 0.000 1.068 120 V HN 0.330 nan 8.190 nan 0.000 0.439 121 E N 1.173 121.409 120.200 0.061 0.000 2.278 121 E HA 0.715 5.065 4.350 0.000 0.000 0.272 121 E C -1.872 174.640 176.600 -0.146 0.000 0.890 121 E CA -0.710 55.689 56.400 -0.001 0.000 0.770 121 E CB 2.160 31.870 29.700 0.017 0.000 1.212 121 E HN 0.843 nan 8.360 nan 0.000 0.415 122 L N 2.550 123.661 121.223 -0.187 0.000 2.333 122 L HA 0.704 5.044 4.340 0.000 0.000 0.269 122 L C -0.690 176.022 176.870 -0.263 0.000 1.010 122 L CA -1.235 53.385 54.840 -0.367 0.000 0.818 122 L CB 1.994 43.773 42.059 -0.465 0.000 1.306 122 L HN 0.583 nan 8.230 nan 0.000 0.430 123 C N 2.460 121.561 119.300 -0.332 0.000 2.431 123 C HA 0.783 5.243 4.460 0.000 0.000 0.321 123 C C -0.511 174.469 174.990 -0.016 0.000 1.202 123 C CA -0.332 58.630 59.018 -0.093 0.000 1.398 123 C CB 1.042 28.790 27.740 0.013 0.000 2.047 123 C HN 0.565 nan 8.230 nan 0.000 0.465 124 V N 5.664 125.676 119.914 0.163 0.000 2.495 124 V HA 0.857 4.978 4.120 0.000 0.000 0.298 124 V C 0.468 176.783 176.094 0.368 0.000 1.031 124 V CA -0.004 62.466 62.300 0.284 0.000 0.871 124 V CB 1.430 33.433 31.823 0.301 0.000 0.988 124 V HN 1.182 nan 8.190 nan 0.000 0.432 125 A N 4.060 127.123 122.820 0.404 0.000 2.413 125 A HA 0.920 5.240 4.320 0.000 0.000 0.307 125 A C -0.767 177.002 177.584 0.308 0.000 1.087 125 A CA -0.621 51.620 52.037 0.341 0.000 0.750 125 A CB 1.855 21.042 19.000 0.311 0.000 1.296 125 A HN 0.843 nan 8.150 nan 0.000 0.423 126 E N 0.614 120.947 120.200 0.221 0.000 2.308 126 E HA 0.593 4.943 4.350 0.000 0.000 0.275 126 E C -1.216 175.443 176.600 0.097 0.000 0.890 126 E CA -0.717 55.787 56.400 0.173 0.000 0.754 126 E CB 2.122 31.930 29.700 0.181 0.000 1.207 126 E HN 0.916 nan 8.360 nan 0.000 0.426 127 V N 0.466 120.416 119.914 0.061 0.000 3.103 127 V HA 0.932 5.052 4.120 0.000 0.000 0.318 127 V C 0.283 176.358 176.094 -0.031 0.000 1.114 127 V CA -0.521 61.787 62.300 0.014 0.000 1.020 127 V CB 1.166 32.998 31.823 0.014 0.000 1.085 127 V HN 0.861 nan 8.190 nan 0.000 0.446 128 A N 0.745 123.549 122.820 -0.026 0.000 2.429 128 A HA 0.355 4.675 4.320 0.000 0.000 0.242 128 A C 0.372 177.929 177.584 -0.045 0.000 1.088 128 A CA -0.156 51.870 52.037 -0.017 0.000 0.784 128 A CB -0.431 18.574 19.000 0.009 0.000 1.038 128 A HN 0.997 nan 8.150 nan 0.000 0.501 129 H N -0.668 118.447 119.070 0.075 0.000 2.607 129 H HA 0.086 4.642 4.556 -0.000 0.000 0.367 129 H C -0.334 175.059 175.328 0.109 0.000 1.181 129 H CA 0.449 56.561 56.048 0.106 0.000 1.402 129 H CB 0.378 30.199 29.762 0.098 0.000 1.474 129 H HN 0.657 nan 8.280 nan 0.000 0.596 130 Y N 0.654 121.046 120.300 0.153 0.000 2.904 130 Y HA -0.060 4.491 4.550 0.000 0.000 0.336 130 Y C 1.463 177.410 175.900 0.077 0.000 1.263 130 Y CA 1.325 59.479 58.100 0.090 0.000 1.547 130 Y CB -0.013 38.495 38.460 0.080 0.000 1.272 130 Y HN 0.960 nan 8.280 nan 0.000 0.596 131 G N 3.778 112.102 108.800 -0.794 0.000 2.187 131 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 131 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 131 G C 0.142 174.918 174.900 -0.206 0.000 1.000 131 G CA 0.542 45.302 45.100 -0.567 0.000 0.718 131 G HN 0.797 nan 8.290 nan 0.000 0.519 132 E N -0.091 120.046 120.200 -0.104 0.000 2.243 132 E HA 0.709 5.059 4.350 0.000 0.000 0.260 132 E C 0.101 176.683 176.600 -0.031 0.000 0.985 132 E CA -0.140 56.247 56.400 -0.022 0.000 0.858 132 E CB 1.127 30.867 29.700 0.067 0.000 1.210 132 E HN 0.330 nan 8.360 nan 0.000 0.411 133 T N 0.430 114.976 114.554 -0.013 0.000 2.840 133 T HA 0.588 4.938 4.350 0.000 0.000 0.287 133 T C -0.698 174.001 174.700 -0.002 0.000 0.991 133 T CA -0.914 61.175 62.100 -0.018 0.000 0.964 133 T CB 1.224 70.078 68.868 -0.024 0.000 0.954 133 T HN 0.451 nan 8.240 nan 0.000 0.438 134 K N 1.953 122.350 120.400 -0.005 0.000 2.589 134 K HA 0.338 4.658 4.320 0.000 0.000 0.265 134 K C -1.103 175.491 176.600 -0.010 0.000 0.935 134 K CA -0.775 55.513 56.287 0.002 0.000 0.850 134 K CB 2.376 34.891 32.500 0.024 0.000 1.372 134 K HN 0.750 nan 8.250 nan 0.000 0.420 135 R N 3.873 124.364 120.500 -0.014 0.000 2.442 135 R HA 0.234 4.574 4.340 0.000 0.000 0.291 135 R C -2.199 174.084 176.300 -0.028 0.000 1.069 135 R CA -0.961 55.125 56.100 -0.025 0.000 1.022 135 R CB 0.394 30.675 30.300 -0.033 0.000 0.976 135 R HN 0.324 nan 8.270 nan 0.000 0.443 136 P HA -0.067 nan 4.420 nan 0.000 0.269 136 P C -1.139 176.129 177.300 -0.053 0.000 1.211 136 P CA 0.448 63.531 63.100 -0.028 0.000 0.781 136 P CB 0.517 32.198 31.700 -0.031 0.000 0.877 137 E N 0.782 120.961 120.200 -0.036 0.000 2.238 137 E HA 0.581 4.931 4.350 0.000 0.000 0.267 137 E C -0.933 175.583 176.600 -0.140 0.000 0.887 137 E CA -0.635 55.690 56.400 -0.126 0.000 0.769 137 E CB 1.376 31.068 29.700 -0.014 0.000 1.187 137 E HN 0.265 nan 8.360 nan 0.000 0.416 138 L N 2.748 123.760 121.223 -0.351 0.000 2.431 138 L HA 0.546 4.886 4.340 0.000 0.000 0.266 138 L C -1.377 175.236 176.870 -0.428 0.000 0.978 138 L CA -0.864 53.845 54.840 -0.218 0.000 0.822 138 L CB 1.146 43.108 42.059 -0.162 0.000 1.310 138 L HN 0.541 nan 8.230 nan 0.000 0.409 139 Y N 1.133 121.435 120.300 0.004 0.000 2.499 139 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 139 Y C -0.295 175.593 175.900 -0.020 0.000 0.987 139 Y CA -0.774 57.319 58.100 -0.011 0.000 1.044 139 Y CB 2.374 40.842 38.460 0.014 0.000 1.245 139 Y HN 0.458 nan 8.280 nan 0.000 0.461 140 R N 2.666 123.225 120.500 0.099 0.000 2.534 140 R HA 0.772 5.112 4.340 0.000 0.000 0.301 140 R C -2.133 174.177 176.300 0.016 0.000 0.961 140 R CA -0.610 55.505 56.100 0.024 0.000 0.871 140 R CB 0.833 31.122 30.300 -0.018 0.000 1.170 140 R HN 0.696 nan 8.270 nan 0.000 0.446 141 I N 3.240 123.798 120.570 -0.020 0.000 2.465 141 I HA 0.306 4.476 4.170 0.000 0.000 0.291 141 I C 0.348 176.422 176.117 -0.072 0.000 1.014 141 I CA -0.391 60.888 61.300 -0.035 0.000 1.093 141 I CB 2.168 40.166 38.000 -0.003 0.000 1.267 141 I HN 0.740 nan 8.210 nan 0.000 0.431 142 T N 1.237 115.715 114.554 -0.126 0.000 2.936 142 T HA 0.329 4.679 4.350 0.000 0.000 0.282 142 T C 1.144 175.715 174.700 -0.214 0.000 1.003 142 T CA -0.423 61.565 62.100 -0.186 0.000 1.005 142 T CB 0.638 69.296 68.868 -0.349 0.000 1.097 142 T HN 0.593 nan 8.240 nan 0.000 0.532 143 Y N 0.468 120.758 120.300 -0.015 0.000 2.446 143 Y HA -0.062 4.488 4.550 -0.000 0.000 0.287 143 Y C 1.420 177.288 175.900 -0.055 0.000 1.159 143 Y CA 1.332 59.460 58.100 0.046 0.000 1.297 143 Y CB -0.969 37.569 38.460 0.130 0.000 0.974 143 Y HN 0.680 nan 8.280 nan 0.000 0.557 144 D N -1.207 118.777 120.400 -0.693 0.000 2.398 144 D HA 0.220 4.860 4.640 0.000 0.000 0.210 144 D C 1.707 177.771 176.300 -0.394 0.000 1.094 144 D CA 0.385 53.895 54.000 -0.816 0.000 0.839 144 D CB 0.156 40.157 40.800 -1.333 0.000 0.963 144 D HN 0.484 nan 8.370 nan 0.000 0.506 145 G N 0.079 108.729 108.800 -0.250 0.000 2.176 145 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 145 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 145 G C 0.250 175.063 174.900 -0.145 0.000 0.986 145 G CA 0.108 45.125 45.100 -0.139 0.000 0.643 145 G HN 0.375 nan 8.290 nan 0.000 0.522 146 S N 0.079 115.651 115.700 -0.212 0.000 2.576 146 S HA 0.631 5.101 4.470 0.000 0.000 0.276 146 S C 0.173 174.708 174.600 -0.108 0.000 1.339 146 S CA 0.373 58.474 58.200 -0.164 0.000 1.039 146 S CB 1.833 64.907 63.200 -0.210 0.000 0.902 146 S HN 0.904 nan 8.310 nan 0.000 0.516 147 I N 1.126 121.658 120.570 -0.063 0.000 2.647 147 I HA 0.748 4.918 4.170 0.000 0.000 0.295 147 I C -1.130 174.990 176.117 0.005 0.000 1.078 147 I CA -0.762 60.530 61.300 -0.012 0.000 1.048 147 I CB 1.593 39.597 38.000 0.007 0.000 1.239 147 I HN 0.698 nan 8.210 nan 0.000 0.421 148 A N 4.986 127.824 122.820 0.030 0.000 2.449 148 A HA 0.472 4.792 4.320 0.000 0.000 0.302 148 A C -1.578 176.000 177.584 -0.010 0.000 1.048 148 A CA -0.568 51.467 52.037 -0.003 0.000 0.708 148 A CB 1.480 20.451 19.000 -0.048 0.000 1.274 148 A HN 0.689 nan 8.150 nan 0.000 0.410 149 D N 2.000 122.358 120.400 -0.071 0.000 2.380 149 D HA 0.273 4.913 4.640 0.000 0.000 0.230 149 D C -0.566 175.572 176.300 -0.270 0.000 1.154 149 D CA 0.156 54.016 54.000 -0.233 0.000 0.859 149 D CB 0.695 41.394 40.800 -0.168 0.000 1.045 149 D HN 0.365 nan 8.370 nan 0.000 0.495 150 E N 4.161 124.166 120.200 -0.324 0.000 2.197 150 E HA 0.213 4.563 4.350 0.000 0.000 0.281 150 E C -1.524 174.840 176.600 -0.394 0.000 0.995 150 E CA -1.827 54.374 56.400 -0.332 0.000 0.808 150 E CB 1.868 31.390 29.700 -0.298 0.000 1.093 150 E HN 0.347 nan 8.360 nan 0.000 0.394 151 P HA 0.013 nan 4.420 nan 0.000 0.228 151 P C 0.503 177.397 177.300 -0.677 0.000 1.166 151 P CA 0.976 63.730 63.100 -0.577 0.000 0.812 151 P CB 0.759 32.051 31.700 -0.681 0.000 0.857 152 H N -1.066 117.751 119.070 -0.422 0.000 2.545 152 H HA 0.279 4.835 4.556 0.000 0.000 0.251 152 H C 0.748 175.793 175.328 -0.471 0.000 0.934 152 H CA 0.513 56.266 56.048 -0.492 0.000 1.116 152 H CB 0.472 29.754 29.762 -0.800 0.000 1.439 152 H HN 0.157 nan 8.280 nan 0.000 0.445 153 F N -1.094 118.689 119.950 -0.279 0.000 2.741 153 F HA 0.633 5.160 4.527 -0.000 0.000 0.313 153 F C -1.648 174.061 175.800 -0.152 0.000 1.153 153 F CA -1.391 56.472 58.000 -0.229 0.000 0.931 153 F CB 1.127 39.947 39.000 -0.299 0.000 1.335 153 F HN -0.297 nan 8.300 nan 0.000 0.460 154 V N 1.565 121.599 119.914 0.199 0.000 2.841 154 V HA 0.784 4.904 4.120 0.000 0.000 0.310 154 V C -1.195 174.989 176.094 0.150 0.000 1.090 154 V CA -0.845 61.527 62.300 0.120 0.000 0.930 154 V CB 2.071 33.912 31.823 0.029 0.000 1.014 154 V HN 0.825 nan 8.190 nan 0.000 0.425 155 V N 5.206 125.191 119.914 0.119 0.000 2.638 155 V HA 0.679 4.799 4.120 0.000 0.000 0.306 155 V C -0.457 175.660 176.094 0.037 0.000 1.052 155 V CA -0.365 61.977 62.300 0.071 0.000 0.885 155 V CB 1.830 33.693 31.823 0.068 0.000 0.999 155 V HN 0.913 nan 8.190 nan 0.000 0.424 156 M N 2.774 122.384 119.600 0.016 0.000 2.531 156 M HA 0.835 5.315 4.480 0.000 0.000 0.286 156 M C 0.050 176.350 176.300 0.001 0.000 1.232 156 M CA -0.455 54.846 55.300 0.002 0.000 0.877 156 M CB 2.485 35.065 32.600 -0.034 0.000 1.726 156 M HN 0.957 nan 8.290 nan 0.000 0.463 157 G N 0.606 109.415 108.800 0.015 0.000 2.777 157 G HA2 0.373 4.333 3.960 0.000 0.000 0.686 157 G HA3 0.373 4.333 3.960 0.000 0.000 0.686 157 G C 0.098 175.013 174.900 0.026 0.000 1.177 157 G CA -0.122 44.992 45.100 0.023 0.000 0.775 157 G HN 1.735 nan 8.290 nan 0.000 0.613 158 G N 0.398 109.217 108.800 0.030 0.000 2.596 158 G HA2 0.231 4.191 3.960 0.000 0.000 0.295 158 G HA3 0.231 4.191 3.960 0.000 0.000 0.295 158 G C 0.808 175.722 174.900 0.023 0.000 1.240 158 G CA 1.500 46.615 45.100 0.025 0.000 0.985 158 G HN 2.803 nan 8.290 nan 0.000 0.555 159 T N -1.971 112.594 114.554 0.018 0.000 2.762 159 T HA 0.567 4.917 4.350 0.000 0.000 0.303 159 T C 1.443 176.151 174.700 0.014 0.000 0.977 159 T CA 0.752 62.862 62.100 0.016 0.000 0.961 159 T CB 1.078 69.953 68.868 0.012 0.000 0.944 159 T HN 1.465 nan 8.240 nan 0.000 0.481 160 T N 0.433 114.998 114.554 0.020 0.000 2.937 160 T HA -0.047 4.303 4.350 0.000 0.000 0.260 160 T C 1.638 176.349 174.700 0.018 0.000 1.051 160 T CA 0.189 62.301 62.100 0.020 0.000 1.141 160 T CB -0.202 68.684 68.868 0.031 0.000 0.879 160 T HN 0.482 nan 8.240 nan 0.000 0.459 161 E N 2.434 122.646 120.200 0.020 0.000 2.082 161 E HA -0.152 4.198 4.350 0.000 0.000 0.215 161 E C -0.125 176.480 176.600 0.009 0.000 1.048 161 E CA 2.009 58.421 56.400 0.019 0.000 0.869 161 E CB -2.022 27.688 29.700 0.017 0.000 0.773 161 E HN 0.431 nan 8.360 nan 0.000 0.466 162 P HA -0.121 nan 4.420 nan 0.000 0.215 162 P C 1.782 179.068 177.300 -0.024 0.000 1.157 162 P CA 1.240 64.335 63.100 -0.008 0.000 0.874 162 P CB -0.154 31.541 31.700 -0.007 0.000 0.790 163 I N -1.135 119.418 120.570 -0.027 0.000 2.315 163 I HA -0.216 3.954 4.170 0.000 0.000 0.248 163 I C 2.328 178.389 176.117 -0.093 0.000 1.117 163 I CA 1.294 62.560 61.300 -0.056 0.000 1.404 163 I CB -1.004 36.971 38.000 -0.043 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.810 124.604 122.820 -0.043 0.000 1.841 164 A HA -0.225 4.095 4.320 0.000 0.000 0.216 164 A C 2.148 179.707 177.584 -0.041 0.000 1.199 164 A CA 2.080 54.110 52.037 -0.012 0.000 0.621 164 A CB -0.830 18.215 19.000 0.074 0.000 0.835 164 A HN 0.417 nan 8.150 nan 0.000 0.445 165 N N 0.515 119.211 118.700 -0.008 0.000 2.069 165 N HA -0.173 4.567 4.740 0.000 0.000 0.191 165 N C 1.933 177.419 175.510 -0.041 0.000 1.031 165 N CA 1.687 54.736 53.050 -0.002 0.000 0.852 165 N CB -0.729 37.761 38.487 0.005 0.000 1.018 165 N HN 0.486 nan 8.380 nan 0.000 0.423 166 A N 1.294 124.076 122.820 -0.063 0.000 1.997 166 A HA -0.124 4.196 4.320 0.000 0.000 0.221 166 A C 2.386 179.898 177.584 -0.120 0.000 1.172 166 A CA 1.176 53.168 52.037 -0.076 0.000 0.645 166 A CB -0.672 18.284 19.000 -0.074 0.000 0.813 166 A HN 0.242 nan 8.150 nan 0.000 0.454 167 L N -1.396 119.687 121.223 -0.235 0.000 2.162 167 L HA -0.071 4.269 4.340 0.000 0.000 0.205 167 L C 2.403 179.130 176.870 -0.239 0.000 1.086 167 L CA 1.042 55.646 54.840 -0.394 0.000 0.778 167 L CB -0.283 41.184 42.059 -0.987 0.000 0.928 167 L HN 0.319 nan 8.230 nan 0.000 0.446 168 K N -0.109 120.229 120.400 -0.104 0.000 2.160 168 K HA -0.183 4.137 4.320 0.000 0.000 0.206 168 K C 1.799 178.458 176.600 0.099 0.000 1.047 168 K CA 1.150 57.525 56.287 0.147 0.000 0.930 168 K CB 0.011 32.599 32.500 0.147 0.000 0.720 168 K HN 0.317 nan 8.250 nan 0.000 0.450 169 E N 0.110 120.327 120.200 0.028 0.000 2.079 169 E HA -0.052 4.298 4.350 0.000 0.000 0.191 169 E C 2.080 178.687 176.600 0.011 0.000 0.961 169 E CA 0.679 57.091 56.400 0.021 0.000 0.823 169 E CB -0.438 29.263 29.700 0.002 0.000 0.789 169 E HN 0.086 nan 8.360 nan 0.000 0.459 170 S N 0.180 115.874 115.700 -0.009 0.000 2.383 170 S HA -0.144 4.326 4.470 0.000 0.000 0.227 170 S C 0.720 175.318 174.600 -0.004 0.000 1.026 170 S CA 0.098 58.286 58.200 -0.020 0.000 0.981 170 S CB -0.431 62.744 63.200 -0.041 0.000 0.818 170 S HN 0.252 nan 8.310 nan 0.000 0.472 171 Y N 2.427 122.675 120.300 -0.088 0.000 2.717 171 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 171 Y C -0.082 175.798 175.900 -0.034 0.000 1.217 171 Y CA 0.013 58.083 58.100 -0.051 0.000 1.506 171 Y CB 0.031 38.500 38.460 0.015 0.000 1.268 171 Y HN 0.260 nan 8.280 nan 0.000 0.561 172 A N 6.059 128.399 122.820 -0.799 0.000 2.374 172 A HA 0.418 4.738 4.320 0.000 0.000 0.305 172 A C -0.792 176.297 177.584 -0.826 0.000 1.053 172 A CA -0.931 50.739 52.037 -0.612 0.000 0.726 172 A CB 0.880 19.703 19.000 -0.294 0.000 1.229 172 A HN 0.806 nan 8.150 nan 0.000 0.431 173 E N 1.222 121.122 120.200 -0.499 0.000 2.392 173 E HA 0.271 4.621 4.350 0.000 0.000 0.264 173 E C 0.078 176.598 176.600 -0.134 0.000 1.024 173 E CA 0.481 56.745 56.400 -0.227 0.000 0.903 173 E CB 0.158 29.841 29.700 -0.028 0.000 0.963 173 E HN 0.644 nan 8.360 nan 0.000 0.432 174 N N 0.579 119.248 118.700 -0.051 0.000 2.878 174 N HA -0.221 4.519 4.740 0.000 0.000 0.247 174 N C -1.039 174.466 175.510 -0.007 0.000 1.021 174 N CA 0.851 53.888 53.050 -0.021 0.000 0.873 174 N CB -1.679 36.793 38.487 -0.026 0.000 1.128 174 N HN 0.511 nan 8.380 nan 0.000 0.571 175 A N 0.258 123.058 122.820 -0.032 0.000 2.520 175 A HA 0.442 4.762 4.320 0.000 0.000 0.235 175 A C 1.133 178.774 177.584 0.094 0.000 1.065 175 A CA 0.517 52.544 52.037 -0.017 0.000 0.764 175 A CB 0.184 19.138 19.000 -0.076 0.000 1.002 175 A HN 0.627 nan 8.150 nan 0.000 0.502 176 S N 1.342 117.078 115.700 0.061 0.000 2.626 176 S HA 0.225 4.695 4.470 0.000 0.000 0.257 176 S C 1.156 175.798 174.600 0.069 0.000 1.288 176 S CA 0.151 58.417 58.200 0.110 0.000 0.980 176 S CB 0.236 63.463 63.200 0.045 0.000 0.975 176 S HN 1.196 nan 8.310 nan 0.000 0.577 177 L N 1.141 122.388 121.223 0.040 0.000 1.989 177 L HA -0.034 4.306 4.340 0.000 0.000 0.211 177 L C 2.574 179.316 176.870 -0.214 0.000 1.071 177 L CA 2.517 57.192 54.840 -0.274 0.000 0.749 177 L CB -1.809 40.164 42.059 -0.144 0.000 0.890 177 L HN 0.958 nan 8.230 nan 0.000 0.431 178 T N -0.485 114.008 114.554 -0.100 0.000 2.684 178 T HA -0.180 4.170 4.350 0.000 0.000 0.267 178 T C 1.574 176.225 174.700 -0.082 0.000 1.036 178 T CA 1.576 63.627 62.100 -0.081 0.000 1.148 178 T CB -0.434 68.406 68.868 -0.046 0.000 0.863 178 T HN 0.432 nan 8.240 nan 0.000 0.436 179 D N 1.244 121.603 120.400 -0.068 0.000 2.117 179 D HA -0.036 4.604 4.640 0.000 0.000 0.197 179 D C 2.428 178.678 176.300 -0.083 0.000 0.987 179 D CA 1.280 55.242 54.000 -0.065 0.000 0.829 179 D CB -0.285 40.483 40.800 -0.053 0.000 0.961 179 D HN 0.415 nan 8.370 nan 0.000 0.460 180 A N 1.058 123.811 122.820 -0.110 0.000 1.902 180 A HA -0.146 4.174 4.320 0.000 0.000 0.217 180 A C 2.165 179.675 177.584 -0.123 0.000 1.181 180 A CA 0.897 52.864 52.037 -0.118 0.000 0.623 180 A CB -0.693 18.189 19.000 -0.197 0.000 0.818 180 A HN 0.209 nan 8.150 nan 0.000 0.443 181 L N -0.383 120.747 121.223 -0.156 0.000 1.970 181 L HA -0.164 4.176 4.340 0.000 0.000 0.212 181 L C 2.383 179.207 176.870 -0.077 0.000 1.071 181 L CA 2.234 57.002 54.840 -0.119 0.000 0.751 181 L CB -0.802 41.187 42.059 -0.117 0.000 0.889 181 L HN 0.275 nan 8.230 nan 0.000 0.432 182 R N -0.064 120.395 120.500 -0.069 0.000 2.097 182 R HA -0.145 4.195 4.340 0.000 0.000 0.236 182 R C 2.261 178.531 176.300 -0.051 0.000 1.135 182 R CA 2.244 58.312 56.100 -0.053 0.000 0.934 182 R CB -1.021 29.250 30.300 -0.048 0.000 0.846 182 R HN 0.470 nan 8.270 nan 0.000 0.431 183 I N 0.011 120.548 120.570 -0.055 0.000 2.185 183 I HA -0.375 3.795 4.170 0.000 0.000 0.246 183 I C 2.274 178.358 176.117 -0.055 0.000 1.088 183 I CA 1.714 62.983 61.300 -0.052 0.000 1.347 183 I CB -0.460 37.513 38.000 -0.046 0.000 1.041 183 I HN 0.260 nan 8.210 nan 0.000 0.415 184 A N 0.298 123.086 122.820 -0.052 0.000 1.855 184 A HA -0.122 4.198 4.320 0.000 0.000 0.215 184 A C 2.389 179.946 177.584 -0.046 0.000 1.191 184 A CA 1.657 53.662 52.037 -0.053 0.000 0.613 184 A CB -0.940 18.034 19.000 -0.044 0.000 0.829 184 A HN 0.231 nan 8.150 nan 0.000 0.442 185 V N 0.106 119.996 119.914 -0.040 0.000 2.407 185 V HA -0.251 3.869 4.120 0.000 0.000 0.248 185 V C 2.999 179.074 176.094 -0.031 0.000 1.055 185 V CA 1.928 64.210 62.300 -0.030 0.000 1.049 185 V CB -1.399 30.407 31.823 -0.028 0.000 0.662 185 V HN 0.616 nan 8.190 nan 0.000 0.455 186 A N 0.251 123.049 122.820 -0.037 0.000 1.845 186 A HA -0.093 4.227 4.320 0.000 0.000 0.215 186 A C 2.491 180.051 177.584 -0.040 0.000 1.195 186 A CA 2.175 54.191 52.037 -0.035 0.000 0.616 186 A CB -1.060 17.917 19.000 -0.037 0.000 0.832 186 A HN 0.560 nan 8.150 nan 0.000 0.443 187 A N -0.497 122.290 122.820 -0.055 0.000 1.869 187 A HA -0.167 4.153 4.320 0.000 0.000 0.218 187 A C 2.154 179.707 177.584 -0.052 0.000 1.203 187 A CA 2.046 54.043 52.037 -0.068 0.000 0.638 187 A CB -0.918 18.016 19.000 -0.110 0.000 0.831 187 A HN 0.638 nan 8.150 nan 0.000 0.450 188 L N -0.298 120.898 121.223 -0.046 0.000 1.997 188 L HA -0.217 4.123 4.340 0.000 0.000 0.216 188 L C 2.542 179.400 176.870 -0.020 0.000 1.074 188 L CA 2.495 57.319 54.840 -0.028 0.000 0.763 188 L CB -0.736 41.311 42.059 -0.019 0.000 0.890 188 L HN 0.471 nan 8.230 nan 0.000 0.434 189 R N -1.088 119.400 120.500 -0.020 0.000 2.133 189 R HA -0.234 4.106 4.340 0.000 0.000 0.247 189 R C 2.117 178.408 176.300 -0.015 0.000 1.151 189 R CA 1.360 57.451 56.100 -0.015 0.000 0.971 189 R CB -0.412 29.878 30.300 -0.017 0.000 0.866 189 R HN 0.555 nan 8.270 nan 0.000 0.447 190 A N 0.082 122.890 122.820 -0.020 0.000 1.986 190 A HA -0.126 4.194 4.320 0.000 0.000 0.220 190 A C 1.972 179.548 177.584 -0.013 0.000 1.171 190 A CA 1.876 53.902 52.037 -0.019 0.000 0.640 190 A CB -0.931 18.054 19.000 -0.025 0.000 0.811 190 A HN 0.572 nan 8.150 nan 0.000 0.451 191 G N -1.367 107.426 108.800 -0.012 0.000 2.707 191 G HA2 0.284 4.244 3.960 0.000 0.000 0.204 191 G HA3 0.284 4.244 3.960 0.000 0.000 0.204 191 G C 0.595 175.494 174.900 -0.002 0.000 1.435 191 G CA 1.062 46.159 45.100 -0.006 0.000 0.890 191 G HN 1.074 nan 8.290 nan 0.000 0.552 204 G N -0.282 108.518 108.800 -0.001 0.000 2.535 204 G HA2 0.405 4.365 3.960 0.000 0.000 0.282 204 G HA3 0.405 4.365 3.960 0.000 0.000 0.282 204 G C 0.829 175.730 174.900 0.002 0.000 1.350 204 G CA 0.124 45.223 45.100 -0.001 0.000 1.039 204 G HN 0.234 nan 8.290 nan 0.000 0.509 205 V N 0.812 120.727 119.914 0.002 0.000 2.392 205 V HA -0.198 3.922 4.120 0.000 0.000 0.249 205 V C 3.253 179.352 176.094 0.009 0.000 1.059 205 V CA 2.518 64.821 62.300 0.005 0.000 1.051 205 V CB -0.902 30.923 31.823 0.003 0.000 0.658 205 V HN 0.796 nan 8.190 nan 0.000 0.455 206 A N 0.549 123.373 122.820 0.007 0.000 1.933 206 A HA -0.176 4.144 4.320 0.000 0.000 0.218 206 A C 2.332 179.922 177.584 0.010 0.000 1.175 206 A CA 2.149 54.191 52.037 0.008 0.000 0.628 206 A CB -0.521 18.482 19.000 0.005 0.000 0.814 206 A HN 0.695 nan 8.150 nan 0.000 0.444 207 S N -1.664 114.042 115.700 0.010 0.000 2.575 207 S HA 0.516 4.986 4.470 0.000 0.000 0.215 207 S C 0.242 174.853 174.600 0.019 0.000 0.966 207 S CA -0.371 57.837 58.200 0.013 0.000 0.911 207 S CB -0.300 62.905 63.200 0.009 0.000 0.780 207 S HN 0.304 nan 8.310 nan 0.000 0.514 208 L N 1.004 122.239 121.223 0.020 0.000 2.341 208 L HA 0.588 4.928 4.340 0.000 0.000 0.267 208 L C -0.320 176.573 176.870 0.038 0.000 1.009 208 L CA -0.555 54.301 54.840 0.027 0.000 0.819 208 L CB 2.246 44.316 42.059 0.018 0.000 1.323 208 L HN 0.133 nan 8.230 nan 0.000 0.425 209 E N 1.497 121.728 120.200 0.053 0.000 2.155 209 E HA 0.557 4.907 4.350 0.000 0.000 0.264 209 E C -1.756 174.889 176.600 0.076 0.000 0.886 209 E CA -0.481 55.961 56.400 0.071 0.000 0.752 209 E CB 2.061 31.816 29.700 0.092 0.000 1.133 209 E HN 0.267 nan 8.360 nan 0.000 0.414 210 V N 2.451 122.402 119.914 0.062 0.000 2.656 210 V HA 0.876 4.996 4.120 0.000 0.000 0.307 210 V C -0.571 175.541 176.094 0.030 0.000 1.051 210 V CA -0.527 61.806 62.300 0.054 0.000 0.893 210 V CB 1.594 33.426 31.823 0.015 0.000 0.999 210 V HN 0.797 nan 8.190 nan 0.000 0.426 211 A N 3.513 126.363 122.820 0.050 0.000 2.612 211 A HA 0.960 5.280 4.320 0.000 0.000 0.293 211 A C -1.136 176.466 177.584 0.029 0.000 1.075 211 A CA -0.321 51.661 52.037 -0.091 0.000 0.680 211 A CB 2.094 20.906 19.000 -0.314 0.000 1.279 211 A HN 1.714 nan 8.150 nan 0.000 0.411 212 V N -1.433 118.425 119.914 -0.094 0.000 3.040 212 V HA 0.827 4.947 4.120 0.000 0.000 0.312 212 V C -0.825 175.327 176.094 0.097 0.000 1.115 212 V CA -0.945 61.404 62.300 0.081 0.000 0.998 212 V CB 1.764 33.662 31.823 0.124 0.000 1.042 212 V HN 0.823 nan 8.190 nan 0.000 0.433 213 L N 2.335 123.689 121.223 0.219 0.000 2.276 213 L HA 0.542 4.882 4.340 0.000 0.000 0.286 213 L C -0.789 176.165 176.870 0.140 0.000 1.024 213 L CA -0.151 54.828 54.840 0.231 0.000 0.826 213 L CB 1.295 43.523 42.059 0.280 0.000 1.211 213 L HN 0.764 nan 8.230 nan 0.000 0.422 214 D N 2.441 122.910 120.400 0.116 0.000 2.329 214 D HA 0.328 4.968 4.640 0.000 0.000 0.232 214 D C 0.718 177.063 176.300 0.075 0.000 1.088 214 D CA -0.228 53.824 54.000 0.086 0.000 0.835 214 D CB 2.186 43.041 40.800 0.090 0.000 1.078 214 D HN 0.562 nan 8.370 nan 0.000 0.495 215 A N 4.386 127.224 122.820 0.030 0.000 1.972 215 A HA -0.222 4.098 4.320 0.000 0.000 0.219 215 A C 1.932 179.592 177.584 0.126 0.000 1.169 215 A CA 1.228 53.289 52.037 0.041 0.000 0.635 215 A CB -0.415 18.567 19.000 -0.030 0.000 0.810 215 A HN 0.616 nan 8.150 nan 0.000 0.446 216 N N -0.090 118.684 118.700 0.123 0.000 2.166 216 N HA -0.096 4.644 4.740 0.000 0.000 0.186 216 N C 0.628 176.320 175.510 0.304 0.000 1.019 216 N CA 0.496 53.678 53.050 0.219 0.000 0.856 216 N CB -0.275 38.296 38.487 0.140 0.000 0.993 216 N HN 0.228 nan 8.380 nan 0.000 0.426 217 R N 0.970 121.567 120.500 0.162 0.000 2.570 217 R HA 0.009 4.349 4.340 0.000 0.000 0.277 217 R C -1.463 174.847 176.300 0.016 0.000 1.039 217 R CA -1.001 55.135 56.100 0.060 0.000 1.065 217 R CB -0.153 30.181 30.300 0.056 0.000 0.964 217 R HN 0.287 nan 8.270 nan 0.000 0.428 218 P HA -0.122 nan 4.420 nan 0.000 0.216 218 P C 0.850 178.114 177.300 -0.060 0.000 1.153 218 P CA 1.426 64.267 63.100 -0.431 0.000 0.848 218 P CB 0.413 31.818 31.700 -0.492 0.000 0.787 219 R N -1.368 119.119 120.500 -0.021 0.000 2.342 219 R HA 0.207 4.547 4.340 0.000 0.000 0.179 219 R C 0.649 176.976 176.300 0.045 0.000 0.989 219 R CA -0.050 56.072 56.100 0.038 0.000 1.125 219 R CB 0.676 30.983 30.300 0.012 0.000 1.211 219 R HN -0.082 nan 8.270 nan 0.000 0.568 220 R N 0.930 121.448 120.500 0.030 0.000 2.205 220 R HA 0.303 4.643 4.340 0.000 0.000 0.342 220 R C 0.417 176.776 176.300 0.098 0.000 1.058 220 R CA 0.092 56.225 56.100 0.055 0.000 0.904 220 R CB 1.629 31.956 30.300 0.045 0.000 1.089 220 R HN 0.315 nan 8.270 nan 0.000 0.471 221 A N 4.505 127.402 122.820 0.127 0.000 1.930 221 A HA -0.128 4.192 4.320 0.000 0.000 0.217 221 A C 0.642 178.345 177.584 0.198 0.000 1.175 221 A CA 0.600 52.727 52.037 0.150 0.000 0.627 221 A CB -0.169 18.920 19.000 0.149 0.000 0.815 221 A HN 0.634 nan 8.150 nan 0.000 0.443 222 F N 0.759 120.771 119.950 0.103 0.000 2.578 222 F HA 0.363 4.890 4.527 -0.000 0.000 0.376 222 F C 0.692 176.553 175.800 0.102 0.000 1.085 222 F CA 0.445 58.519 58.000 0.124 0.000 1.260 222 F CB 0.237 39.301 39.000 0.107 0.000 1.095 222 F HN 0.212 nan 8.300 nan 0.000 0.573 223 R N 5.938 126.153 120.500 -0.476 0.000 2.510 223 R HA 0.355 4.695 4.340 0.000 0.000 0.287 223 R C -1.119 174.926 176.300 -0.425 0.000 1.084 223 R CA -0.795 55.137 56.100 -0.280 0.000 0.934 223 R CB 1.108 31.352 30.300 -0.094 0.000 1.201 223 R HN 0.728 nan 8.270 nan 0.000 0.431 224 R N 4.007 124.356 120.500 -0.251 0.000 2.410 224 R HA 0.400 4.740 4.340 0.000 0.000 0.288 224 R C -0.267 175.990 176.300 -0.071 0.000 1.051 224 R CA -0.253 55.757 56.100 -0.151 0.000 1.021 224 R CB 0.993 31.291 30.300 -0.005 0.000 1.032 224 R HN 0.465 nan 8.270 nan 0.000 0.481 225 I N 2.939 123.478 120.570 -0.052 0.000 2.390 225 I HA 0.215 4.385 4.170 0.000 0.000 0.283 225 I C 0.170 176.282 176.117 -0.008 0.000 1.016 225 I CA -0.278 61.005 61.300 -0.028 0.000 1.151 225 I CB 1.559 39.538 38.000 -0.036 0.000 1.293 225 I HN 0.720 nan 8.210 nan 0.000 0.458 226 T N 1.402 115.956 114.554 -0.000 0.000 2.804 226 T HA 0.820 5.170 4.350 0.000 0.000 0.290 226 T C 0.548 175.251 174.700 0.006 0.000 1.099 226 T CA -0.101 62.004 62.100 0.008 0.000 1.011 226 T CB 1.641 70.521 68.868 0.019 0.000 1.291 226 T HN 0.860 nan 8.240 nan 0.000 0.523 227 G N 1.563 110.369 108.800 0.008 0.000 2.614 227 G HA2 -0.351 3.609 3.960 0.000 0.000 0.303 227 G HA3 -0.351 3.609 3.960 0.000 0.000 0.303 227 G C 1.278 176.180 174.900 0.003 0.000 1.270 227 G CA 2.115 47.219 45.100 0.007 0.000 0.988 227 G HN 2.030 nan 8.290 nan 0.000 0.551 228 S N 0.263 115.964 115.700 0.003 0.000 2.365 228 S HA -0.018 4.452 4.470 0.000 0.000 0.225 228 S C 2.766 177.365 174.600 -0.001 0.000 1.039 228 S CA 3.007 61.208 58.200 0.001 0.000 1.033 228 S CB -1.038 62.163 63.200 0.002 0.000 0.887 228 S HN 2.098 nan 8.310 nan 0.000 0.447 229 A N 2.088 124.908 122.820 -0.001 0.000 1.892 229 A HA -0.051 4.269 4.320 0.000 0.000 0.218 229 A C 2.272 179.851 177.584 -0.008 0.000 1.188 229 A CA 1.849 53.884 52.037 -0.003 0.000 0.631 229 A CB -0.963 18.036 19.000 -0.002 0.000 0.822 229 A HN 0.525 nan 8.150 nan 0.000 0.447 230 L N -0.589 120.630 121.223 -0.008 0.000 2.056 230 L HA -0.151 4.189 4.340 0.000 0.000 0.207 230 L C 2.408 179.271 176.870 -0.013 0.000 1.078 230 L CA 2.734 57.566 54.840 -0.012 0.000 0.749 230 L CB -0.976 41.079 42.059 -0.007 0.000 0.901 230 L HN 0.484 nan 8.230 nan 0.000 0.433 231 Q N 0.259 120.054 119.800 -0.008 0.000 2.029 231 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 231 Q C 2.233 178.226 176.000 -0.011 0.000 0.999 231 Q CA 2.741 58.540 55.803 -0.008 0.000 0.857 231 Q CB -0.835 27.901 28.738 -0.005 0.000 0.926 231 Q HN 0.609 nan 8.270 nan 0.000 0.415 232 A N -0.023 122.791 122.820 -0.010 0.000 1.958 232 A HA -0.191 4.129 4.320 0.000 0.000 0.221 232 A C 2.069 179.644 177.584 -0.016 0.000 1.178 232 A CA 1.755 53.786 52.037 -0.011 0.000 0.642 232 A CB -0.909 18.086 19.000 -0.008 0.000 0.816 232 A HN 0.486 nan 8.150 nan 0.000 0.453 233 L N -0.992 120.218 121.223 -0.021 0.000 2.622 233 L HA 0.081 4.421 4.340 0.000 0.000 0.233 233 L C 0.543 177.394 176.870 -0.031 0.000 1.156 233 L CA -0.010 54.811 54.840 -0.030 0.000 0.866 233 L CB -0.392 41.642 42.059 -0.041 0.000 0.980 233 L HN 0.317 nan 8.230 nan 0.000 0.448 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502