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 1bcp_1_G DATA FIRST_RESID 2 DATA SEQUENCE DPPATVYRYD SRPPEDVFQN GFTAWGNNDN VLEHLTGRSc QVGSSNSAFV DATA SEQUENCE STSSSRRYTE VYLEHRMQEA VEAERAGRGT GHFIGYIYEV RADNNFYGAA DATA SEQUENCE SSYFEYVDTY GDNAGRILAG ALATYQSEYL AHRRIPPENI RRVTRVYHNG DATA SEQUENCE ITGETTTTEY SNARYVSQQT RANPNPYTSR RSVASIVGTL VRMAPVVGAc DATA SEQUENCE MARQAESSEX XXXXXXXXXE AMVLVYYESI AYSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.324 176.300 0.040 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 P HA 0.185 nan 4.420 nan 0.000 0.264 3 P C -2.457 174.818 177.300 -0.042 0.000 1.193 3 P CA -0.795 62.334 63.100 0.049 0.000 0.763 3 P CB -0.055 31.684 31.700 0.064 0.000 0.810 4 P HA -0.037 nan 4.420 nan 0.000 0.267 4 P C -0.136 177.031 177.300 -0.221 0.000 1.200 4 P CA 0.115 63.090 63.100 -0.208 0.000 0.772 4 P CB 1.015 32.488 31.700 -0.379 0.000 0.855 5 A N 3.148 125.867 122.820 -0.168 0.000 1.956 5 A HA 0.133 4.453 4.320 -0.000 0.000 0.212 5 A C 0.866 178.316 177.584 -0.223 0.000 1.188 5 A CA 1.090 53.031 52.037 -0.159 0.000 0.675 5 A CB -0.487 18.461 19.000 -0.086 0.000 0.845 5 A HN 0.581 nan 8.150 nan 0.000 0.455 6 T N 0.342 114.762 114.554 -0.223 0.000 2.807 6 T HA 0.545 4.894 4.350 -0.000 0.000 0.279 6 T C -0.269 174.196 174.700 -0.392 0.000 0.993 6 T CA 0.006 61.930 62.100 -0.294 0.000 0.970 6 T CB 1.472 70.218 68.868 -0.203 0.000 0.950 6 T HN 0.666 nan 8.240 nan 0.000 0.441 7 V N 1.060 120.652 119.914 -0.535 0.000 3.182 7 V HA 0.887 5.006 4.120 -0.000 0.000 0.311 7 V C -1.882 173.770 176.094 -0.737 0.000 1.221 7 V CA -1.036 61.004 62.300 -0.434 0.000 1.060 7 V CB 1.607 33.248 31.823 -0.304 0.000 1.164 7 V HN 0.803 nan 8.190 nan 0.000 0.466 8 Y N -0.193 120.149 120.300 0.070 0.000 2.588 8 Y HA 0.895 5.444 4.550 -0.000 0.000 0.343 8 Y C -0.239 175.758 175.900 0.162 0.000 1.065 8 Y CA -0.810 57.371 58.100 0.135 0.000 1.038 8 Y CB 2.077 40.619 38.460 0.137 0.000 1.297 8 Y HN 0.906 nan 8.280 nan 0.000 0.467 9 R N 1.358 122.057 120.500 0.330 0.000 2.512 9 R HA 0.370 4.709 4.340 -0.000 0.000 0.291 9 R C -2.249 174.259 176.300 0.346 0.000 1.097 9 R CA -0.842 55.395 56.100 0.228 0.000 0.940 9 R CB 0.372 30.642 30.300 -0.050 0.000 1.198 9 R HN 0.649 nan 8.270 nan 0.000 0.429 10 Y N 3.171 123.615 120.300 0.239 0.000 2.304 10 Y HA 0.598 5.148 4.550 -0.000 0.000 0.327 10 Y C -0.740 175.331 175.900 0.286 0.000 1.209 10 Y CA 0.260 58.527 58.100 0.278 0.000 1.299 10 Y CB 1.050 39.683 38.460 0.288 0.000 1.249 10 Y HN 0.738 nan 8.280 nan 0.000 0.519 11 D N 1.455 121.517 120.400 -0.563 0.000 2.648 11 D HA 0.085 4.725 4.640 -0.000 0.000 0.244 11 D C -0.607 175.493 176.300 -0.334 0.000 1.244 11 D CA 0.057 53.892 54.000 -0.274 0.000 0.772 11 D CB 2.083 42.975 40.800 0.154 0.000 1.379 11 D HN 0.560 nan 8.370 nan 0.000 0.428 12 S N 1.163 116.791 115.700 -0.119 0.000 2.577 12 S HA 0.233 4.702 4.470 -0.000 0.000 0.219 12 S C 0.683 175.222 174.600 -0.101 0.000 0.962 12 S CA -0.242 57.947 58.200 -0.018 0.000 0.921 12 S CB 0.314 63.568 63.200 0.090 0.000 0.789 12 S HN 0.268 nan 8.310 nan 0.000 0.497 13 R N 2.493 122.881 120.500 -0.186 0.000 2.428 13 R HA 0.485 4.825 4.340 -0.000 0.000 0.294 13 R C -2.766 173.118 176.300 -0.693 0.000 1.000 13 R CA -2.148 53.767 56.100 -0.310 0.000 0.960 13 R CB 1.066 31.230 30.300 -0.226 0.000 1.076 13 R HN 0.284 nan 8.270 nan 0.000 0.475 14 P HA 0.256 nan 4.420 nan 0.000 0.287 14 P C -2.487 174.510 177.300 -0.505 0.000 1.270 14 P CA -1.975 60.600 63.100 -0.875 0.000 0.844 14 P CB 1.468 32.891 31.700 -0.462 0.000 1.068 15 P HA -0.223 nan 4.420 nan 0.000 0.217 15 P C 1.504 178.628 177.300 -0.294 0.000 1.151 15 P CA 1.760 64.490 63.100 -0.617 0.000 0.849 15 P CB -0.176 31.198 31.700 -0.545 0.000 0.787 16 E N -0.785 119.317 120.200 -0.164 0.000 2.265 16 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 16 E C 1.350 177.899 176.600 -0.086 0.000 0.996 16 E CA 1.325 57.694 56.400 -0.052 0.000 0.832 16 E CB -0.715 28.953 29.700 -0.054 0.000 0.756 16 E HN 0.271 nan 8.360 nan 0.000 0.491 17 D N 1.144 121.434 120.400 -0.182 0.000 2.355 17 D HA -0.052 4.587 4.640 -0.000 0.000 0.233 17 D C 2.210 178.348 176.300 -0.270 0.000 0.997 17 D CA 1.148 55.028 54.000 -0.201 0.000 0.920 17 D CB -0.056 40.605 40.800 -0.231 0.000 1.063 17 D HN 0.041 nan 8.370 nan 0.000 0.465 18 V N 0.952 120.601 119.914 -0.442 0.000 2.282 18 V HA -0.249 3.870 4.120 -0.000 0.000 0.249 18 V C 2.351 178.253 176.094 -0.320 0.000 1.057 18 V CA 1.396 63.301 62.300 -0.658 0.000 1.032 18 V CB -0.755 30.380 31.823 -1.147 0.000 0.645 18 V HN 0.167 nan 8.190 nan 0.000 0.447 19 F N -0.171 119.691 119.950 -0.147 0.000 2.546 19 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 19 F C 2.338 178.096 175.800 -0.069 0.000 1.120 19 F CA 0.676 58.642 58.000 -0.057 0.000 1.456 19 F CB -0.522 38.489 39.000 0.017 0.000 1.088 19 F HN 0.253 nan 8.300 nan 0.000 0.572 20 Q N -0.534 119.306 119.800 0.067 0.000 2.387 20 Q HA 0.067 4.407 4.340 -0.000 0.000 0.208 20 Q C 1.383 177.359 176.000 -0.040 0.000 0.935 20 Q CA 1.061 56.871 55.803 0.012 0.000 0.891 20 Q CB -0.392 28.340 28.738 -0.010 0.000 1.007 20 Q HN 0.424 nan 8.270 nan 0.000 0.548 21 N N -0.296 118.341 118.700 -0.105 0.000 2.294 21 N HA 0.276 5.016 4.740 -0.000 0.000 0.186 21 N C 0.840 176.231 175.510 -0.198 0.000 1.107 21 N CA 0.591 53.562 53.050 -0.131 0.000 0.884 21 N CB 0.777 39.184 38.487 -0.132 0.000 1.030 21 N HN 0.226 nan 8.380 nan 0.000 0.482 22 G N 0.690 109.287 108.800 -0.337 0.000 2.575 22 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.267 22 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.267 22 G C -0.832 173.668 174.900 -0.667 0.000 1.264 22 G CA -0.158 44.630 45.100 -0.520 0.000 0.935 22 G HN 0.185 nan 8.290 nan 0.000 0.568 23 F N 0.385 120.263 119.950 -0.120 0.000 2.495 23 F HA 0.654 5.181 4.527 -0.000 0.000 0.327 23 F C 0.567 176.300 175.800 -0.112 0.000 1.103 23 F CA -0.450 57.470 58.000 -0.134 0.000 0.949 23 F CB 2.724 41.639 39.000 -0.142 0.000 1.142 23 F HN 0.406 nan 8.300 nan 0.000 0.457 24 T N 2.502 117.089 114.554 0.055 0.000 2.930 24 T HA 0.603 4.952 4.350 -0.000 0.000 0.313 24 T C -0.070 174.625 174.700 -0.009 0.000 1.019 24 T CA -0.758 61.342 62.100 0.000 0.000 1.004 24 T CB 1.133 69.992 68.868 -0.015 0.000 0.987 24 T HN 0.896 nan 8.240 nan 0.000 0.456 25 A N 2.595 125.390 122.820 -0.042 0.000 2.617 25 A HA -0.109 4.211 4.320 -0.000 0.000 0.232 25 A C 1.195 178.844 177.584 0.110 0.000 1.027 25 A CA 0.324 52.346 52.037 -0.025 0.000 0.806 25 A CB 0.036 18.990 19.000 -0.076 0.000 0.908 25 A HN 0.938 nan 8.150 nan 0.000 0.484 26 W N 1.622 122.932 121.300 0.016 0.000 2.374 26 W HA 0.203 4.863 4.660 -0.001 0.000 0.288 26 W C 1.212 177.733 176.519 0.004 0.000 1.218 26 W CA 1.440 58.797 57.345 0.020 0.000 1.245 26 W CB -0.717 28.768 29.460 0.041 0.000 1.126 26 W HN 1.096 nan 8.180 nan 0.000 0.545 27 G N -1.810 107.123 108.800 0.222 0.000 2.561 27 G HA2 0.102 4.061 3.960 -0.000 0.000 0.310 27 G HA3 0.102 4.061 3.960 -0.000 0.000 0.310 27 G C -0.004 174.920 174.900 0.040 0.000 1.292 27 G CA -0.340 44.822 45.100 0.103 0.000 0.811 27 G HN -0.107 nan 8.290 nan 0.000 0.482 28 N N 0.159 118.875 118.700 0.027 0.000 2.409 28 N HA 0.035 4.775 4.740 -0.000 0.000 0.174 28 N C 0.890 176.414 175.510 0.022 0.000 1.037 28 N CA -0.125 52.929 53.050 0.007 0.000 0.898 28 N CB 0.066 38.563 38.487 0.017 0.000 1.010 28 N HN 0.409 nan 8.380 nan 0.000 0.445 29 N N 2.469 121.203 118.700 0.055 0.000 2.394 29 N HA -0.122 4.618 4.740 -0.000 0.000 0.282 29 N C -0.353 175.229 175.510 0.120 0.000 1.351 29 N CA 0.421 53.525 53.050 0.090 0.000 0.936 29 N CB 0.112 38.662 38.487 0.104 0.000 1.274 29 N HN 0.322 nan 8.380 nan 0.000 0.489 30 D N 1.600 122.078 120.400 0.130 0.000 2.463 30 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 30 D C -0.293 176.302 176.300 0.492 0.000 1.174 30 D CA -0.487 53.643 54.000 0.216 0.000 0.829 30 D CB -0.707 40.086 40.800 -0.011 0.000 0.993 30 D HN 0.447 nan 8.370 nan 0.000 0.497 31 N N 0.519 119.395 118.700 0.294 0.000 2.427 31 N HA -0.021 4.718 4.740 -0.000 0.000 0.269 31 N C 1.375 176.947 175.510 0.102 0.000 1.235 31 N CA -0.214 52.945 53.050 0.183 0.000 0.934 31 N CB 1.140 39.688 38.487 0.101 0.000 1.121 31 N HN -0.182 nan 8.380 nan 0.000 0.480 32 V N 4.444 124.367 119.914 0.016 0.000 2.688 32 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 32 V C 1.973 177.934 176.094 -0.222 0.000 1.084 32 V CA 1.361 63.552 62.300 -0.181 0.000 1.103 32 V CB -0.783 30.961 31.823 -0.132 0.000 0.688 32 V HN 0.766 nan 8.190 nan 0.000 0.480 33 L N -0.266 120.740 121.223 -0.362 0.000 2.102 33 L HA -0.053 4.287 4.340 -0.000 0.000 0.202 33 L C 2.594 179.397 176.870 -0.113 0.000 1.076 33 L CA 1.447 56.075 54.840 -0.354 0.000 0.761 33 L CB -0.200 41.452 42.059 -0.678 0.000 0.921 33 L HN 0.335 nan 8.230 nan 0.000 0.444 34 E N -1.046 119.118 120.200 -0.060 0.000 2.160 34 E HA -0.309 4.040 4.350 -0.000 0.000 0.195 34 E C 1.773 178.386 176.600 0.023 0.000 0.991 34 E CA 1.414 57.819 56.400 0.009 0.000 0.810 34 E CB -0.142 29.582 29.700 0.041 0.000 0.742 34 E HN 0.552 nan 8.360 nan 0.000 0.466 35 H N 0.395 119.448 119.070 -0.029 0.000 2.267 35 H HA -0.101 4.454 4.556 -0.000 0.000 0.302 35 H C 1.853 177.152 175.328 -0.048 0.000 1.056 35 H CA 1.530 57.562 56.048 -0.027 0.000 1.269 35 H CB -0.131 29.553 29.762 -0.130 0.000 1.385 35 H HN -0.014 nan 8.280 nan 0.000 0.501 36 L N -0.009 121.246 121.223 0.052 0.000 2.129 36 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 36 L C 2.582 179.427 176.870 -0.041 0.000 1.087 36 L CA 2.041 56.883 54.840 0.003 0.000 0.757 36 L CB -0.979 41.079 42.059 -0.001 0.000 0.896 36 L HN 0.392 nan 8.230 nan 0.000 0.434 37 T N -1.589 112.952 114.554 -0.022 0.000 3.055 37 T HA 0.143 4.493 4.350 -0.000 0.000 0.265 37 T C 1.484 176.189 174.700 0.007 0.000 1.111 37 T CA 1.038 63.145 62.100 0.012 0.000 1.118 37 T CB -0.128 68.761 68.868 0.035 0.000 0.909 37 T HN 0.625 nan 8.240 nan 0.000 0.501 38 G N 1.153 109.920 108.800 -0.054 0.000 2.194 38 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.236 38 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.236 38 G C 0.976 175.867 174.900 -0.016 0.000 0.987 38 G CA 0.791 45.856 45.100 -0.058 0.000 0.635 38 G HN 0.556 nan 8.290 nan 0.000 0.520 39 R N 1.491 121.998 120.500 0.011 0.000 2.080 39 R HA -0.054 4.285 4.340 -0.000 0.000 0.236 39 R C 2.579 178.896 176.300 0.028 0.000 1.137 39 R CA 2.497 58.615 56.100 0.029 0.000 0.943 39 R CB -0.558 29.767 30.300 0.041 0.000 0.846 39 R HN 0.740 nan 8.270 nan 0.000 0.431 40 S N -1.179 114.550 115.700 0.048 0.000 2.727 40 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 40 S C 0.827 175.512 174.600 0.141 0.000 0.963 40 S CA 0.146 58.403 58.200 0.094 0.000 0.950 40 S CB -0.206 63.093 63.200 0.166 0.000 0.779 40 S HN 0.441 nan 8.310 nan 0.000 0.532 41 c N 0.666 119.327 118.600 0.103 0.000 3.359 41 c HA 0.436 5.005 4.570 -0.000 0.000 0.258 41 c C 0.378 174.521 174.090 0.088 0.000 1.840 41 c CA -0.742 55.732 56.329 0.241 0.000 1.746 41 c CB -1.158 41.501 42.510 0.248 0.000 3.306 41 c HN 0.701 nan 8.230 nan 0.000 0.485 42 Q N 1.199 120.988 119.800 -0.018 0.000 2.204 42 Q HA 0.604 4.944 4.340 -0.000 0.000 0.254 42 Q C -0.005 175.929 176.000 -0.110 0.000 0.981 42 Q CA -0.248 55.529 55.803 -0.045 0.000 0.897 42 Q CB 1.777 30.498 28.738 -0.029 0.000 1.273 42 Q HN 0.388 nan 8.270 nan 0.000 0.464 43 V N 0.204 120.064 119.914 -0.089 0.000 2.814 43 V HA 0.209 4.329 4.120 -0.000 0.000 0.307 43 V C 1.079 177.113 176.094 -0.101 0.000 1.089 43 V CA 0.443 62.680 62.300 -0.104 0.000 1.212 43 V CB -0.394 31.392 31.823 -0.063 0.000 0.912 43 V HN 1.062 nan 8.190 nan 0.000 0.497 44 G N 2.393 111.122 108.800 -0.118 0.000 2.361 44 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.294 44 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.294 44 G C 0.582 175.429 174.900 -0.089 0.000 1.004 44 G CA 0.890 45.934 45.100 -0.095 0.000 0.870 44 G HN 1.951 nan 8.290 nan 0.000 0.510 45 S N -1.681 113.945 115.700 -0.123 0.000 2.752 45 S HA 0.279 4.749 4.470 -0.000 0.000 0.242 45 S C 0.711 175.243 174.600 -0.113 0.000 0.914 45 S CA 0.800 58.947 58.200 -0.087 0.000 1.427 45 S CB -0.086 63.088 63.200 -0.044 0.000 1.244 45 S HN 0.693 nan 8.310 nan 0.000 0.655 46 S N 4.050 119.598 115.700 -0.254 0.000 2.429 46 S HA 0.253 4.723 4.470 -0.000 0.000 0.292 46 S C 0.569 175.056 174.600 -0.189 0.000 1.183 46 S CA -0.083 57.894 58.200 -0.371 0.000 1.088 46 S CB 0.157 62.665 63.200 -1.153 0.000 1.018 46 S HN 0.734 nan 8.310 nan 0.000 0.511 47 N N 0.068 118.801 118.700 0.056 0.000 2.110 47 N HA -0.006 4.734 4.740 -0.000 0.000 0.230 47 N C -0.245 175.387 175.510 0.204 0.000 1.353 47 N CA -0.353 52.763 53.050 0.110 0.000 0.807 47 N CB -0.005 38.507 38.487 0.042 0.000 1.244 47 N HN 0.363 nan 8.380 nan 0.000 0.504 48 S N 0.518 116.414 115.700 0.326 0.000 2.546 48 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 48 S C 0.848 175.584 174.600 0.227 0.000 1.262 48 S CA 0.005 58.433 58.200 0.379 0.000 1.083 48 S CB 0.014 63.574 63.200 0.600 0.000 0.859 48 S HN 0.483 nan 8.310 nan 0.000 0.495 49 A N 5.749 128.553 122.820 -0.026 0.000 2.916 49 A HA 0.494 4.814 4.320 -0.000 0.000 0.254 49 A C -0.544 176.628 177.584 -0.686 0.000 1.544 49 A CA -0.310 51.538 52.037 -0.315 0.000 1.224 49 A CB -0.865 17.909 19.000 -0.377 0.000 1.012 49 A HN 0.679 nan 8.150 nan 0.000 0.636 50 F N -1.430 118.508 119.950 -0.021 0.000 2.588 50 F HA 0.373 4.900 4.527 -0.000 0.000 0.314 50 F C -0.356 175.382 175.800 -0.103 0.000 1.134 50 F CA -0.888 57.021 58.000 -0.151 0.000 0.961 50 F CB 2.155 40.890 39.000 -0.441 0.000 1.239 50 F HN -0.151 nan 8.300 nan 0.000 0.448 51 V N 2.251 122.191 119.914 0.044 0.000 2.348 51 V HA 0.313 4.433 4.120 -0.000 0.000 0.270 51 V C 0.259 176.348 176.094 -0.008 0.000 1.037 51 V CA -0.739 61.531 62.300 -0.050 0.000 0.872 51 V CB 1.154 32.912 31.823 -0.108 0.000 1.002 51 V HN 0.796 nan 8.190 nan 0.000 0.464 52 S N 4.970 120.681 115.700 0.019 0.000 2.516 52 S HA 0.426 4.895 4.470 -0.000 0.000 0.282 52 S C 0.232 174.865 174.600 0.056 0.000 1.286 52 S CA 0.283 58.531 58.200 0.081 0.000 1.066 52 S CB 0.254 63.535 63.200 0.135 0.000 0.884 52 S HN 1.120 nan 8.310 nan 0.000 0.491 53 T N 1.290 115.931 114.554 0.144 0.000 2.865 53 T HA 0.706 5.056 4.350 -0.000 0.000 0.294 53 T C -0.603 174.242 174.700 0.243 0.000 1.119 53 T CA -0.778 61.431 62.100 0.181 0.000 1.007 53 T CB 1.610 70.622 68.868 0.239 0.000 1.225 53 T HN 0.662 nan 8.240 nan 0.000 0.515 54 S N -0.341 115.519 115.700 0.266 0.000 2.536 54 S HA 0.519 4.988 4.470 -0.000 0.000 0.287 54 S C 0.915 175.682 174.600 0.279 0.000 1.101 54 S CA -0.098 58.270 58.200 0.279 0.000 0.950 54 S CB 1.546 64.932 63.200 0.310 0.000 1.056 54 S HN 1.180 nan 8.310 nan 0.000 0.481 55 S N 2.159 117.995 115.700 0.227 0.000 2.603 55 S HA 0.171 4.641 4.470 -0.000 0.000 0.220 55 S C 0.577 175.296 174.600 0.198 0.000 0.967 55 S CA -0.032 58.242 58.200 0.122 0.000 0.920 55 S CB -0.147 63.055 63.200 0.003 0.000 0.773 55 S HN 0.619 nan 8.310 nan 0.000 0.529 56 S N 0.878 116.693 115.700 0.192 0.000 2.640 56 S HA 0.442 4.912 4.470 -0.000 0.000 0.320 56 S C 0.704 175.292 174.600 -0.020 0.000 1.097 56 S CA -0.923 57.325 58.200 0.079 0.000 1.092 56 S CB 1.240 64.461 63.200 0.035 0.000 0.988 56 S HN 0.422 nan 8.310 nan 0.000 0.470 57 R N 2.790 123.046 120.500 -0.406 0.000 2.081 57 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 57 R C 2.105 178.255 176.300 -0.251 0.000 1.131 57 R CA 1.276 56.924 56.100 -0.753 0.000 0.960 57 R CB -0.212 29.379 30.300 -1.181 0.000 0.856 57 R HN 0.592 nan 8.270 nan 0.000 0.436 58 R N -0.061 120.351 120.500 -0.146 0.000 2.139 58 R HA -0.211 4.128 4.340 -0.000 0.000 0.243 58 R C 1.856 178.169 176.300 0.021 0.000 1.145 58 R CA 1.669 57.737 56.100 -0.052 0.000 0.976 58 R CB -1.039 29.243 30.300 -0.030 0.000 0.866 58 R HN 0.355 nan 8.270 nan 0.000 0.449 59 Y N 0.859 121.107 120.300 -0.087 0.000 2.070 59 Y HA -0.233 4.316 4.550 -0.000 0.000 0.279 59 Y C 2.362 178.267 175.900 0.008 0.000 1.134 59 Y CA 2.615 60.671 58.100 -0.073 0.000 1.113 59 Y CB -1.104 37.298 38.460 -0.095 0.000 0.981 59 Y HN 0.317 nan 8.280 nan 0.000 0.487 60 T N -1.800 112.768 114.554 0.024 0.000 2.737 60 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 60 T C 1.771 176.482 174.700 0.020 0.000 1.040 60 T CA 1.701 63.821 62.100 0.032 0.000 1.142 60 T CB -0.674 68.322 68.868 0.213 0.000 0.861 60 T HN 0.493 nan 8.240 nan 0.000 0.456 61 E N 0.641 120.839 120.200 -0.004 0.000 2.033 61 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 61 E C 2.251 178.836 176.600 -0.025 0.000 1.011 61 E CA 1.749 58.144 56.400 -0.008 0.000 0.815 61 E CB -0.326 29.354 29.700 -0.033 0.000 0.755 61 E HN 0.438 nan 8.360 nan 0.000 0.451 62 V N 0.524 120.422 119.914 -0.026 0.000 2.594 62 V HA -0.226 3.893 4.120 -0.000 0.000 0.253 62 V C 1.964 178.095 176.094 0.062 0.000 1.069 62 V CA 1.655 63.972 62.300 0.029 0.000 1.082 62 V CB -0.690 31.173 31.823 0.067 0.000 0.680 62 V HN 0.368 nan 8.190 nan 0.000 0.469 63 Y N 0.835 120.989 120.300 -0.244 0.000 2.153 63 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 63 Y C 2.286 177.993 175.900 -0.320 0.000 1.127 63 Y CA 1.578 59.470 58.100 -0.348 0.000 1.131 63 Y CB -0.421 37.686 38.460 -0.587 0.000 0.995 63 Y HN 0.207 nan 8.280 nan 0.000 0.505 64 L N 0.224 121.169 121.223 -0.464 0.000 2.046 64 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 64 L C 2.381 179.140 176.870 -0.185 0.000 1.077 64 L CA 2.215 56.911 54.840 -0.240 0.000 0.747 64 L CB -0.590 41.625 42.059 0.259 0.000 0.896 64 L HN 0.354 nan 8.230 nan 0.000 0.432 65 E N -1.360 118.739 120.200 -0.168 0.000 2.267 65 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 65 E C 1.669 177.993 176.600 -0.460 0.000 0.998 65 E CA 1.069 57.314 56.400 -0.258 0.000 0.830 65 E CB 0.036 29.601 29.700 -0.225 0.000 0.751 65 E HN 0.671 nan 8.360 nan 0.000 0.491 66 H N -1.172 117.698 119.070 -0.334 0.000 2.604 66 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 66 H C 1.827 176.890 175.328 -0.442 0.000 0.971 66 H CA 0.191 56.046 56.048 -0.323 0.000 1.249 66 H CB 0.523 30.157 29.762 -0.212 0.000 1.449 66 H HN 0.015 nan 8.280 nan 0.000 0.512 67 R N 0.704 120.882 120.500 -0.536 0.000 2.148 67 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 67 R C 2.218 177.931 176.300 -0.979 0.000 1.103 67 R CA 0.509 56.214 56.100 -0.660 0.000 0.983 67 R CB -0.468 29.411 30.300 -0.702 0.000 0.874 67 R HN 0.392 nan 8.270 nan 0.000 0.451 68 M N 0.434 119.305 119.600 -1.215 0.000 2.123 68 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 68 M C 2.039 177.958 176.300 -0.635 0.000 1.069 68 M CA 1.708 56.258 55.300 -1.249 0.000 1.133 68 M CB -0.067 32.079 32.600 -0.758 0.000 1.356 68 M HN -0.085 nan 8.290 nan 0.000 0.415 69 Q N 0.912 120.415 119.800 -0.495 0.000 2.297 69 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 69 Q C 1.394 177.250 176.000 -0.240 0.000 0.981 69 Q CA 1.988 57.591 55.803 -0.333 0.000 0.876 69 Q CB -0.168 28.401 28.738 -0.281 0.000 0.921 69 Q HN 0.669 nan 8.270 nan 0.000 0.446 70 E N -0.670 119.368 120.200 -0.269 0.000 2.015 70 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 70 E C 1.909 178.416 176.600 -0.154 0.000 0.991 70 E CA 0.955 57.246 56.400 -0.181 0.000 0.802 70 E CB -0.297 29.297 29.700 -0.176 0.000 0.759 70 E HN 0.485 nan 8.360 nan 0.000 0.447 71 A N 0.900 123.603 122.820 -0.195 0.000 1.927 71 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 71 A C 2.488 180.027 177.584 -0.075 0.000 1.185 71 A CA 1.701 53.682 52.037 -0.092 0.000 0.639 71 A CB -0.960 18.015 19.000 -0.042 0.000 0.820 71 A HN 0.158 nan 8.150 nan 0.000 0.451 72 V N 0.086 119.934 119.914 -0.109 0.000 2.332 72 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 72 V C 2.265 178.320 176.094 -0.065 0.000 1.055 72 V CA 2.362 64.615 62.300 -0.078 0.000 1.038 72 V CB -0.894 30.870 31.823 -0.098 0.000 0.651 72 V HN 0.696 nan 8.190 nan 0.000 0.450 73 E N 0.070 120.226 120.200 -0.073 0.000 2.358 73 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 73 E C 2.204 178.782 176.600 -0.036 0.000 1.010 73 E CA 0.839 57.208 56.400 -0.051 0.000 0.856 73 E CB -0.188 29.481 29.700 -0.052 0.000 0.795 73 E HN 0.620 nan 8.360 nan 0.000 0.504 74 A N 1.775 124.573 122.820 -0.036 0.000 1.872 74 A HA -0.187 4.132 4.320 -0.000 0.000 0.214 74 A C 2.170 179.747 177.584 -0.012 0.000 1.187 74 A CA 1.099 53.125 52.037 -0.018 0.000 0.614 74 A CB -0.262 18.733 19.000 -0.009 0.000 0.826 74 A HN 0.161 nan 8.150 nan 0.000 0.442 75 E N 0.367 120.556 120.200 -0.018 0.000 2.077 75 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 75 E C 2.071 178.660 176.600 -0.018 0.000 0.989 75 E CA 1.004 57.394 56.400 -0.018 0.000 0.800 75 E CB -0.259 29.419 29.700 -0.037 0.000 0.746 75 E HN 0.542 nan 8.360 nan 0.000 0.452 76 R N -0.344 120.142 120.500 -0.023 0.000 2.200 76 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 76 R C 1.785 178.078 176.300 -0.012 0.000 1.127 76 R CA 0.977 57.065 56.100 -0.019 0.000 0.989 76 R CB -0.131 30.156 30.300 -0.022 0.000 0.869 76 R HN 0.107 nan 8.270 nan 0.000 0.459 77 A N -0.149 122.665 122.820 -0.010 0.000 2.387 77 A HA 0.309 4.628 4.320 -0.000 0.000 0.234 77 A C 1.037 178.620 177.584 -0.001 0.000 1.253 77 A CA 0.431 52.465 52.037 -0.006 0.000 0.894 77 A CB 0.353 19.349 19.000 -0.006 0.000 0.963 77 A HN 0.341 nan 8.150 nan 0.000 0.508 78 G N 0.086 108.885 108.800 -0.001 0.000 2.246 78 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.273 78 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.273 78 G C 0.569 175.474 174.900 0.008 0.000 1.055 78 G CA 0.381 45.483 45.100 0.004 0.000 0.851 78 G HN 0.410 nan 8.290 nan 0.000 0.500 79 R N -0.584 119.921 120.500 0.008 0.000 2.476 79 R HA 0.423 4.762 4.340 -0.000 0.000 0.276 79 R C 1.097 177.411 176.300 0.022 0.000 0.941 79 R CA 0.769 56.878 56.100 0.014 0.000 1.088 79 R CB 1.045 31.351 30.300 0.010 0.000 1.216 79 R HN 1.000 nan 8.270 nan 0.000 0.533 80 G N -0.278 108.535 108.800 0.022 0.000 2.500 80 G HA2 0.169 4.128 3.960 -0.000 0.000 0.299 80 G HA3 0.169 4.128 3.960 -0.000 0.000 0.299 80 G C -0.703 174.217 174.900 0.033 0.000 1.242 80 G CA -0.206 44.915 45.100 0.036 0.000 0.859 80 G HN -0.065 nan 8.290 nan 0.000 0.481 81 T N -2.053 112.529 114.554 0.048 0.000 3.380 81 T HA 0.462 4.811 4.350 -0.000 0.000 0.289 81 T C 1.567 176.178 174.700 -0.147 0.000 1.012 81 T CA 0.960 63.073 62.100 0.023 0.000 0.944 81 T CB 0.462 69.441 68.868 0.184 0.000 1.172 81 T HN 2.341 nan 8.240 nan 0.000 0.502 82 G N 1.632 110.369 108.800 -0.106 0.000 2.256 82 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.279 82 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.279 82 G C -0.027 174.776 174.900 -0.161 0.000 0.998 82 G CA 0.693 45.708 45.100 -0.143 0.000 0.720 82 G HN 0.773 nan 8.290 nan 0.000 0.521 83 H N -1.473 117.658 119.070 0.102 0.000 2.487 83 H HA 0.641 5.196 4.556 -0.000 0.000 0.333 83 H C -0.538 174.922 175.328 0.220 0.000 1.114 83 H CA -0.320 55.800 56.048 0.119 0.000 1.310 83 H CB 1.256 31.108 29.762 0.150 0.000 1.462 83 H HN 0.238 nan 8.280 nan 0.000 0.516 84 F N 2.863 122.887 119.950 0.123 0.000 2.596 84 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 84 F C -2.053 173.802 175.800 0.092 0.000 1.116 84 F CA -0.930 57.121 58.000 0.086 0.000 0.957 84 F CB 0.994 40.004 39.000 0.017 0.000 1.250 84 F HN 0.397 nan 8.300 nan 0.000 0.444 85 I N 4.667 124.857 120.570 -0.634 0.000 2.468 85 I HA 0.679 4.849 4.170 -0.000 0.000 0.285 85 I C -0.210 175.322 176.117 -0.975 0.000 1.039 85 I CA -0.303 60.634 61.300 -0.605 0.000 1.074 85 I CB 2.002 39.910 38.000 -0.153 0.000 1.228 85 I HN 0.795 nan 8.210 nan 0.000 0.436 86 G N 4.599 112.762 108.800 -1.062 0.000 2.563 86 G HA2 0.725 4.685 3.960 -0.000 0.000 0.302 86 G HA3 0.725 4.685 3.960 -0.000 0.000 0.302 86 G C -1.824 172.751 174.900 -0.541 0.000 1.301 86 G CA -0.353 44.381 45.100 -0.611 0.000 0.965 86 G HN 0.262 nan 8.290 nan 0.000 0.480 87 Y N -0.604 119.504 120.300 -0.320 0.000 2.598 87 Y HA 0.688 5.238 4.550 -0.000 0.000 0.340 87 Y C 0.322 176.098 175.900 -0.206 0.000 1.038 87 Y CA -1.359 56.555 58.100 -0.310 0.000 1.100 87 Y CB 2.493 40.676 38.460 -0.461 0.000 1.281 87 Y HN 0.280 nan 8.280 nan 0.000 0.488 88 I N 2.490 123.035 120.570 -0.043 0.000 2.719 88 I HA 0.171 4.341 4.170 -0.000 0.000 0.275 88 I C -1.385 174.799 176.117 0.113 0.000 1.228 88 I CA -0.571 60.809 61.300 0.133 0.000 1.035 88 I CB 0.393 38.494 38.000 0.168 0.000 1.286 88 I HN 0.522 nan 8.210 nan 0.000 0.531 89 Y N 2.957 123.401 120.300 0.240 0.000 2.480 89 Y HA 0.117 4.667 4.550 -0.000 0.000 0.338 89 Y C 0.874 176.901 175.900 0.213 0.000 1.220 89 Y CA 0.280 58.520 58.100 0.234 0.000 1.430 89 Y CB 0.495 39.114 38.460 0.265 0.000 1.311 89 Y HN 0.472 nan 8.280 nan 0.000 0.575 90 E N 1.523 121.895 120.200 0.286 0.000 2.195 90 E HA 0.700 5.049 4.350 -0.000 0.000 0.271 90 E C -1.848 174.778 176.600 0.043 0.000 0.923 90 E CA -0.680 55.727 56.400 0.012 0.000 0.790 90 E CB 1.290 31.012 29.700 0.036 0.000 1.155 90 E HN 0.436 nan 8.360 nan 0.000 0.402 91 V N 3.550 123.383 119.914 -0.135 0.000 2.925 91 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 91 V C -0.514 175.496 176.094 -0.140 0.000 1.104 91 V CA -0.975 61.311 62.300 -0.023 0.000 0.954 91 V CB 1.908 33.749 31.823 0.031 0.000 1.022 91 V HN 0.713 nan 8.190 nan 0.000 0.427 92 R N 2.472 122.969 120.500 -0.004 0.000 2.229 92 R HA 0.737 5.076 4.340 -0.000 0.000 0.328 92 R C -0.239 175.925 176.300 -0.228 0.000 1.009 92 R CA -0.178 55.894 56.100 -0.046 0.000 0.864 92 R CB 1.117 31.503 30.300 0.143 0.000 1.085 92 R HN 0.937 nan 8.270 nan 0.000 0.453 93 A N 4.078 126.629 122.820 -0.448 0.000 2.310 93 A HA 0.349 4.669 4.320 -0.000 0.000 0.299 93 A C -0.766 176.717 177.584 -0.168 0.000 1.147 93 A CA -0.736 50.854 52.037 -0.745 0.000 0.818 93 A CB 0.770 19.180 19.000 -0.983 0.000 1.096 93 A HN 0.916 nan 8.150 nan 0.000 0.495 94 D N 0.114 120.615 120.400 0.168 0.000 2.668 94 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 94 D C 0.490 176.879 176.300 0.149 0.000 1.150 94 D CA -0.640 53.454 54.000 0.158 0.000 1.090 94 D CB 0.275 41.179 40.800 0.172 0.000 1.244 94 D HN 0.325 nan 8.370 nan 0.000 0.636 95 N N -0.981 117.754 118.700 0.058 0.000 2.463 95 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 95 N C 0.717 176.087 175.510 -0.233 0.000 1.078 95 N CA 0.164 53.182 53.050 -0.053 0.000 0.902 95 N CB -0.071 38.400 38.487 -0.027 0.000 0.970 95 N HN 0.302 nan 8.380 nan 0.000 0.451 96 N N 0.141 118.802 118.700 -0.064 0.000 2.550 96 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 96 N C -0.669 174.721 175.510 -0.199 0.000 1.110 96 N CA 0.358 53.359 53.050 -0.081 0.000 0.912 96 N CB 0.013 38.511 38.487 0.017 0.000 0.968 96 N HN -0.027 nan 8.380 nan 0.000 0.448 97 F N 0.233 120.063 119.950 -0.201 0.000 2.421 97 F HA 0.379 4.906 4.527 -0.000 0.000 0.337 97 F C -0.616 175.126 175.800 -0.098 0.000 1.105 97 F CA -0.563 57.451 58.000 0.022 0.000 1.049 97 F CB 0.873 39.925 39.000 0.087 0.000 1.139 97 F HN -0.131 nan 8.300 nan 0.000 0.479 98 Y N 0.281 120.804 120.300 0.371 0.000 2.524 98 Y HA 0.573 5.122 4.550 -0.000 0.000 0.347 98 Y C 0.423 176.294 175.900 -0.048 0.000 1.005 98 Y CA -2.117 56.118 58.100 0.224 0.000 1.025 98 Y CB 1.119 39.705 38.460 0.211 0.000 1.275 98 Y HN 0.697 nan 8.280 nan 0.000 0.460 99 G N 0.343 109.054 108.800 -0.150 0.000 2.398 99 G HA2 0.374 4.334 3.960 -0.000 0.000 0.246 99 G HA3 0.374 4.334 3.960 -0.000 0.000 0.246 99 G C 0.635 175.300 174.900 -0.393 0.000 1.289 99 G CA 0.149 44.813 45.100 -0.728 0.000 0.869 99 G HN 0.953 nan 8.290 nan 0.000 0.543 100 A N 2.778 125.336 122.820 -0.437 0.000 1.872 100 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 100 A C 2.755 180.187 177.584 -0.253 0.000 1.187 100 A CA 2.183 54.048 52.037 -0.286 0.000 0.614 100 A CB -0.812 18.057 19.000 -0.219 0.000 0.826 100 A HN 1.220 nan 8.150 nan 0.000 0.442 101 A N -0.049 122.583 122.820 -0.315 0.000 1.841 101 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 101 A C 2.454 179.762 177.584 -0.459 0.000 1.199 101 A CA 2.408 54.172 52.037 -0.455 0.000 0.621 101 A CB -1.266 17.469 19.000 -0.443 0.000 0.835 101 A HN 0.491 nan 8.150 nan 0.000 0.445 102 S N 0.239 115.787 115.700 -0.254 0.000 2.368 102 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 102 S C 2.260 176.856 174.600 -0.006 0.000 1.044 102 S CA 1.673 59.839 58.200 -0.057 0.000 1.062 102 S CB -0.660 62.545 63.200 0.009 0.000 0.931 102 S HN 0.618 nan 8.310 nan 0.000 0.440 103 S N 0.318 115.996 115.700 -0.037 0.000 2.372 103 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 103 S C 1.579 176.205 174.600 0.043 0.000 1.044 103 S CA 1.844 60.047 58.200 0.005 0.000 1.050 103 S CB -0.573 62.585 63.200 -0.070 0.000 0.901 103 S HN 0.612 nan 8.310 nan 0.000 0.447 104 Y N 1.643 121.873 120.300 -0.117 0.000 2.049 104 Y HA -0.220 4.329 4.550 -0.000 0.000 0.277 104 Y C 1.966 177.989 175.900 0.205 0.000 1.143 104 Y CA 1.699 59.774 58.100 -0.042 0.000 1.115 104 Y CB -0.765 37.575 38.460 -0.200 0.000 0.975 104 Y HN 0.174 nan 8.280 nan 0.000 0.487 105 F N 0.916 120.917 119.950 0.085 0.000 2.087 105 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 105 F C 2.580 178.354 175.800 -0.045 0.000 1.100 105 F CA 1.803 59.807 58.000 0.007 0.000 1.226 105 F CB -1.542 37.520 39.000 0.104 0.000 0.983 105 F HN 0.263 nan 8.300 nan 0.000 0.479 106 E N -0.482 119.839 120.200 0.202 0.000 2.058 106 E HA -0.296 4.053 4.350 -0.000 0.000 0.194 106 E C 2.252 178.908 176.600 0.092 0.000 0.997 106 E CA 1.507 57.972 56.400 0.110 0.000 0.801 106 E CB -0.830 28.927 29.700 0.096 0.000 0.746 106 E HN 0.431 nan 8.360 nan 0.000 0.450 107 Y N 0.472 120.770 120.300 -0.003 0.000 2.081 107 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 107 Y C 2.056 177.999 175.900 0.072 0.000 1.163 107 Y CA 2.150 60.299 58.100 0.082 0.000 1.135 107 Y CB -0.440 38.019 38.460 -0.001 0.000 0.970 107 Y HN 0.006 nan 8.280 nan 0.000 0.498 108 V N 0.105 120.037 119.914 0.030 0.000 2.568 108 V HA -0.270 3.849 4.120 -0.000 0.000 0.253 108 V C 0.238 176.277 176.094 -0.092 0.000 1.072 108 V CA 2.096 64.360 62.300 -0.059 0.000 1.084 108 V CB -0.696 31.062 31.823 -0.107 0.000 0.676 108 V HN 0.343 nan 8.190 nan 0.000 0.469 109 D N -0.600 119.745 120.400 -0.092 0.000 2.970 109 D HA 0.410 5.050 4.640 -0.000 0.000 0.282 109 D C 0.674 176.842 176.300 -0.220 0.000 1.291 109 D CA 0.273 54.197 54.000 -0.126 0.000 0.967 109 D CB 0.642 41.397 40.800 -0.075 0.000 1.017 109 D HN 0.229 nan 8.370 nan 0.000 0.512 110 T N -1.218 113.102 114.554 -0.389 0.000 3.351 110 T HA -0.022 4.327 4.350 -0.000 0.000 0.267 110 T C 0.264 174.289 174.700 -1.126 0.000 0.841 110 T CA -0.074 61.575 62.100 -0.751 0.000 0.827 110 T CB -0.051 68.281 68.868 -0.892 0.000 1.230 110 T HN 0.170 nan 8.240 nan 0.000 0.696 111 Y N 1.334 121.460 120.300 -0.290 0.000 2.563 111 Y HA 0.547 5.097 4.550 -0.000 0.000 0.250 111 Y C 1.176 176.967 175.900 -0.182 0.000 1.126 111 Y CA -0.141 57.793 58.100 -0.277 0.000 1.231 111 Y CB 1.029 39.214 38.460 -0.458 0.000 1.288 111 Y HN 0.368 nan 8.280 nan 0.000 0.537 112 G N 0.925 109.679 108.800 -0.076 0.000 2.733 112 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 112 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 112 G C -0.124 174.776 174.900 -0.000 0.000 1.373 112 G CA -0.208 44.869 45.100 -0.038 0.000 0.838 112 G HN 0.169 nan 8.290 nan 0.000 0.588 113 D N 0.752 121.155 120.400 0.006 0.000 2.154 113 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 113 D C 2.376 178.713 176.300 0.061 0.000 1.003 113 D CA 1.968 55.989 54.000 0.035 0.000 0.849 113 D CB -0.140 40.674 40.800 0.023 0.000 0.942 113 D HN 0.747 nan 8.370 nan 0.000 0.446 114 N N 0.854 119.581 118.700 0.046 0.000 2.519 114 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 114 N C 1.308 176.863 175.510 0.076 0.000 1.062 114 N CA 1.202 54.284 53.050 0.053 0.000 0.910 114 N CB -0.164 38.344 38.487 0.034 0.000 0.958 114 N HN 0.212 nan 8.380 nan 0.000 0.445 115 A N -0.277 122.596 122.820 0.089 0.000 2.178 115 A HA 0.411 4.731 4.320 -0.000 0.000 0.211 115 A C 1.257 178.998 177.584 0.262 0.000 1.157 115 A CA 0.466 52.582 52.037 0.133 0.000 0.780 115 A CB -0.396 18.640 19.000 0.060 0.000 0.828 115 A HN 0.458 nan 8.150 nan 0.000 0.476 116 G N -0.966 107.977 108.800 0.238 0.000 2.753 116 G HA2 0.577 4.537 3.960 -0.000 0.000 0.285 116 G HA3 0.577 4.537 3.960 -0.000 0.000 0.285 116 G C -0.712 174.373 174.900 0.308 0.000 1.344 116 G CA -0.668 44.628 45.100 0.327 0.000 1.050 116 G HN 0.070 nan 8.290 nan 0.000 0.532 117 R N 0.058 120.803 120.500 0.408 0.000 2.514 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.296 117 R C 0.967 177.352 176.300 0.143 0.000 1.012 117 R CA -0.958 55.264 56.100 0.204 0.000 0.897 117 R CB 1.600 31.974 30.300 0.122 0.000 1.184 117 R HN 0.412 nan 8.270 nan 0.000 0.440 118 I N 2.890 123.513 120.570 0.089 0.000 2.145 118 I HA -0.309 3.861 4.170 -0.000 0.000 0.244 118 I C 1.527 177.590 176.117 -0.090 0.000 1.075 118 I CA 1.898 63.216 61.300 0.030 0.000 1.332 118 I CB 0.077 38.083 38.000 0.011 0.000 1.033 118 I HN 0.578 nan 8.210 nan 0.000 0.410 119 L N 0.089 121.227 121.223 -0.141 0.000 2.217 119 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 119 L C 2.679 179.441 176.870 -0.180 0.000 1.107 119 L CA 0.898 55.597 54.840 -0.236 0.000 0.783 119 L CB -0.695 41.137 42.059 -0.379 0.000 0.919 119 L HN 0.202 nan 8.230 nan 0.000 0.442 120 A N 0.405 123.114 122.820 -0.185 0.000 1.972 120 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 120 A C 2.332 179.575 177.584 -0.568 0.000 1.169 120 A CA 1.770 53.656 52.037 -0.252 0.000 0.635 120 A CB -0.878 18.029 19.000 -0.155 0.000 0.810 120 A HN 0.439 nan 8.150 nan 0.000 0.446 121 G N -1.245 107.022 108.800 -0.888 0.000 2.492 121 G HA2 0.219 4.178 3.960 -0.000 0.000 0.214 121 G HA3 0.219 4.178 3.960 -0.000 0.000 0.214 121 G C 1.575 176.276 174.900 -0.331 0.000 1.147 121 G CA 0.927 45.448 45.100 -0.965 0.000 0.809 121 G HN 0.705 nan 8.290 nan 0.000 0.533 122 A N 0.296 122.999 122.820 -0.196 0.000 2.014 122 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 122 A C 2.207 179.760 177.584 -0.051 0.000 1.163 122 A CA 1.204 53.190 52.037 -0.085 0.000 0.652 122 A CB -0.200 18.730 19.000 -0.117 0.000 0.808 122 A HN 0.369 nan 8.150 nan 0.000 0.449 123 L N -0.639 120.541 121.223 -0.072 0.000 2.095 123 L HA 0.169 4.509 4.340 -0.000 0.000 0.204 123 L C 2.607 179.475 176.870 -0.003 0.000 1.080 123 L CA 1.827 56.671 54.840 0.006 0.000 0.759 123 L CB -0.812 41.262 42.059 0.024 0.000 0.914 123 L HN 0.290 nan 8.230 nan 0.000 0.439 124 A N -1.577 121.172 122.820 -0.118 0.000 1.902 124 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 124 A C 2.262 179.770 177.584 -0.126 0.000 1.181 124 A CA 2.268 54.220 52.037 -0.140 0.000 0.623 124 A CB -1.137 17.727 19.000 -0.226 0.000 0.818 124 A HN 0.461 nan 8.150 nan 0.000 0.443 125 T N -1.817 112.668 114.554 -0.115 0.000 2.951 125 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 125 T C 1.625 176.315 174.700 -0.016 0.000 1.073 125 T CA 1.391 63.452 62.100 -0.064 0.000 1.134 125 T CB -0.326 68.529 68.868 -0.022 0.000 0.884 125 T HN 0.615 nan 8.240 nan 0.000 0.479 126 Y N 2.219 122.432 120.300 -0.145 0.000 2.092 126 Y HA -0.101 4.449 4.550 -0.000 0.000 0.282 126 Y C 2.293 177.970 175.900 -0.371 0.000 1.126 126 Y CA 1.347 59.342 58.100 -0.175 0.000 1.111 126 Y CB -0.306 38.088 38.460 -0.110 0.000 0.987 126 Y HN 0.149 nan 8.280 nan 0.000 0.489 127 Q N 0.661 120.229 119.800 -0.388 0.000 2.515 127 Q HA -0.005 4.334 4.340 -0.000 0.000 0.212 127 Q C 0.469 176.131 176.000 -0.565 0.000 0.970 127 Q CA 0.883 56.108 55.803 -0.964 0.000 0.941 127 Q CB -0.226 28.244 28.738 -0.447 0.000 0.998 127 Q HN 0.595 nan 8.270 nan 0.000 0.518 128 S N 0.614 116.146 115.700 -0.281 0.000 3.521 128 S HA -0.245 4.224 4.470 -0.000 0.000 0.362 128 S C 0.102 174.743 174.600 0.068 0.000 1.044 128 S CA 0.968 59.126 58.200 -0.071 0.000 1.091 128 S CB -1.818 61.355 63.200 -0.044 0.000 0.908 128 S HN 0.697 nan 8.310 nan 0.000 0.473 129 E N 0.309 120.504 120.200 -0.008 0.000 2.398 129 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 129 E C -0.703 175.925 176.600 0.048 0.000 1.046 129 E CA -0.168 56.274 56.400 0.069 0.000 0.908 129 E CB 0.371 30.080 29.700 0.016 0.000 0.963 129 E HN 0.414 nan 8.360 nan 0.000 0.431 130 Y N 2.757 123.100 120.300 0.073 0.000 2.406 130 Y HA 0.306 4.856 4.550 -0.000 0.000 0.340 130 Y C -0.686 175.296 175.900 0.135 0.000 0.975 130 Y CA -0.753 57.423 58.100 0.126 0.000 1.056 130 Y CB 1.479 40.051 38.460 0.187 0.000 1.210 130 Y HN 0.446 nan 8.280 nan 0.000 0.448 131 L N 4.037 125.336 121.223 0.126 0.000 2.260 131 L HA 0.590 4.929 4.340 -0.000 0.000 0.289 131 L C 0.288 177.276 176.870 0.197 0.000 1.057 131 L CA -0.447 54.412 54.840 0.030 0.000 0.811 131 L CB 0.881 42.703 42.059 -0.394 0.000 1.184 131 L HN 0.739 nan 8.230 nan 0.000 0.429 132 A N 3.457 126.305 122.820 0.047 0.000 2.395 132 A HA 0.132 4.452 4.320 -0.000 0.000 0.286 132 A C -0.021 177.545 177.584 -0.030 0.000 1.193 132 A CA -0.261 51.593 52.037 -0.304 0.000 0.852 132 A CB -0.420 18.341 19.000 -0.399 0.000 1.118 132 A HN 0.799 nan 8.150 nan 0.000 0.524 133 H N 2.307 121.343 119.070 -0.057 0.000 2.848 133 H HA 0.194 4.750 4.556 -0.000 0.000 0.317 133 H C 1.202 176.411 175.328 -0.198 0.000 1.046 133 H CA 0.315 56.285 56.048 -0.130 0.000 1.470 133 H CB 0.214 30.053 29.762 0.129 0.000 1.483 133 H HN 1.019 nan 8.280 nan 0.000 0.548 134 R N 0.705 120.900 120.500 -0.508 0.000 1.384 134 R HA -0.280 4.060 4.340 -0.000 0.000 0.053 134 R C -0.285 175.882 176.300 -0.222 0.000 0.951 134 R CA 2.401 58.243 56.100 -0.432 0.000 1.970 134 R CB -0.660 29.318 30.300 -0.537 0.000 0.294 134 R HN 0.926 nan 8.270 nan 0.000 0.723 135 R N -0.038 120.347 120.500 -0.191 0.000 2.753 135 R HA 0.456 4.795 4.340 -0.000 0.000 0.272 135 R C -1.407 174.838 176.300 -0.092 0.000 1.034 135 R CA -0.382 55.659 56.100 -0.099 0.000 0.869 135 R CB 0.750 31.007 30.300 -0.071 0.000 1.264 135 R HN 0.211 nan 8.270 nan 0.000 0.481 136 I N 2.933 123.517 120.570 0.023 0.000 2.495 136 I HA 0.461 4.631 4.170 -0.000 0.000 0.277 136 I C -2.595 173.610 176.117 0.146 0.000 1.045 136 I CA -2.356 59.016 61.300 0.121 0.000 1.135 136 I CB 2.218 40.366 38.000 0.246 0.000 1.241 136 I HN 0.530 nan 8.210 nan 0.000 0.469 137 P HA 0.312 nan 4.420 nan 0.000 0.277 137 P C -2.250 175.083 177.300 0.056 0.000 1.240 137 P CA -1.232 61.890 63.100 0.036 0.000 0.798 137 P CB 0.652 32.360 31.700 0.014 0.000 0.979 138 P HA -0.259 nan 4.420 nan 0.000 0.222 138 P C 1.056 178.400 177.300 0.075 0.000 1.157 138 P CA 1.911 65.049 63.100 0.065 0.000 0.905 138 P CB -0.128 31.593 31.700 0.035 0.000 0.792 139 E N -0.410 119.790 120.200 -0.000 0.000 2.267 139 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 139 E C 1.587 178.084 176.600 -0.171 0.000 0.998 139 E CA 1.293 57.627 56.400 -0.110 0.000 0.830 139 E CB -1.079 28.541 29.700 -0.133 0.000 0.751 139 E HN 0.509 nan 8.360 nan 0.000 0.491 140 N N -0.344 118.374 118.700 0.030 0.000 2.424 140 N HA 0.103 4.842 4.740 -0.000 0.000 0.178 140 N C -0.150 175.556 175.510 0.328 0.000 1.060 140 N CA 0.198 53.325 53.050 0.129 0.000 0.901 140 N CB 0.325 38.938 38.487 0.210 0.000 0.979 140 N HN 0.132 nan 8.380 nan 0.000 0.451 141 I N 0.908 121.693 120.570 0.358 0.000 2.337 141 I HA 0.158 4.327 4.170 -0.000 0.000 0.291 141 I C 1.274 177.691 176.117 0.501 0.000 1.046 141 I CA -0.258 61.307 61.300 0.442 0.000 1.324 141 I CB 1.357 39.633 38.000 0.460 0.000 1.409 141 I HN 0.099 nan 8.210 nan 0.000 0.494 142 R N 5.431 126.102 120.500 0.286 0.000 1.950 142 R HA 0.233 4.573 4.340 -0.000 0.000 0.197 142 R C 1.307 177.587 176.300 -0.033 0.000 1.471 142 R CA 0.052 56.036 56.100 -0.193 0.000 1.156 142 R CB 0.361 30.339 30.300 -0.537 0.000 0.905 142 R HN 0.562 nan 8.270 nan 0.000 0.489 143 R N -0.650 119.890 120.500 0.066 0.000 2.596 143 R HA 0.459 4.799 4.340 -0.000 0.000 0.216 143 R C -1.459 175.071 176.300 0.383 0.000 1.348 143 R CA -0.403 55.800 56.100 0.172 0.000 1.009 143 R CB 1.319 31.663 30.300 0.073 0.000 1.947 143 R HN 0.124 nan 8.270 nan 0.000 0.526 144 V N 0.735 120.813 119.914 0.273 0.000 2.882 144 V HA 0.175 4.295 4.120 -0.000 0.000 0.259 144 V C -1.681 174.472 176.094 0.099 0.000 1.667 144 V CA -0.480 61.880 62.300 0.099 0.000 0.886 144 V CB 1.556 33.332 31.823 -0.079 0.000 1.198 144 V HN 0.843 nan 8.190 nan 0.000 0.473 145 T N 7.202 121.771 114.554 0.025 0.000 2.856 145 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 145 T C -0.180 174.480 174.700 -0.067 0.000 0.980 145 T CA -0.247 61.868 62.100 0.025 0.000 1.091 145 T CB 0.945 69.825 68.868 0.020 0.000 0.936 145 T HN 0.825 nan 8.240 nan 0.000 0.503 146 R N 2.400 122.861 120.500 -0.065 0.000 2.393 146 R HA 0.591 4.931 4.340 -0.000 0.000 0.315 146 R C -1.703 174.457 176.300 -0.232 0.000 0.952 146 R CA -0.547 55.353 56.100 -0.334 0.000 0.842 146 R CB 0.809 30.998 30.300 -0.186 0.000 1.163 146 R HN 0.432 nan 8.270 nan 0.000 0.450 147 V N 5.631 125.353 119.914 -0.321 0.000 2.384 147 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 147 V C -1.027 174.979 176.094 -0.147 0.000 1.020 147 V CA -0.780 61.434 62.300 -0.144 0.000 0.850 147 V CB 1.060 32.846 31.823 -0.063 0.000 0.987 147 V HN 0.690 nan 8.190 nan 0.000 0.436 148 Y N 4.615 124.849 120.300 -0.111 0.000 2.429 148 Y HA 0.768 5.318 4.550 -0.000 0.000 0.342 148 Y C -0.667 175.296 175.900 0.106 0.000 1.004 148 Y CA -0.992 57.073 58.100 -0.059 0.000 1.075 148 Y CB 1.716 40.138 38.460 -0.062 0.000 1.214 148 Y HN 0.812 nan 8.280 nan 0.000 0.455 149 H N 4.014 122.571 119.070 -0.854 0.000 2.954 149 H HA 0.355 4.911 4.556 -0.000 0.000 0.361 149 H C -1.848 173.094 175.328 -0.643 0.000 1.122 149 H CA -0.797 54.908 56.048 -0.571 0.000 1.217 149 H CB 1.116 30.796 29.762 -0.137 0.000 1.776 149 H HN 0.643 nan 8.280 nan 0.000 0.533 150 N N 2.837 121.010 118.700 -0.878 0.000 2.558 150 N HA 0.213 4.953 4.740 -0.000 0.000 0.242 150 N C 0.997 176.160 175.510 -0.578 0.000 0.979 150 N CA 0.206 53.006 53.050 -0.416 0.000 0.931 150 N CB 1.311 39.777 38.487 -0.036 0.000 1.122 150 N HN 0.883 nan 8.380 nan 0.000 0.508 151 G N 2.910 111.540 108.800 -0.283 0.000 2.462 151 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 151 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 151 G C 1.268 176.101 174.900 -0.112 0.000 1.121 151 G CA 0.681 45.757 45.100 -0.040 0.000 0.758 151 G HN 0.667 nan 8.290 nan 0.000 0.559 152 I N 1.247 121.699 120.570 -0.197 0.000 2.406 152 I HA -0.078 4.092 4.170 -0.000 0.000 0.249 152 I C 2.992 179.062 176.117 -0.078 0.000 1.122 152 I CA 1.602 62.834 61.300 -0.114 0.000 1.431 152 I CB -0.246 37.692 38.000 -0.104 0.000 1.087 152 I HN 0.253 nan 8.210 nan 0.000 0.424 153 T N -2.259 112.236 114.554 -0.098 0.000 3.035 153 T HA 0.216 4.565 4.350 -0.000 0.000 0.259 153 T C 1.687 176.331 174.700 -0.094 0.000 1.078 153 T CA 0.581 62.639 62.100 -0.070 0.000 1.132 153 T CB 0.264 69.102 68.868 -0.049 0.000 0.900 153 T HN 0.484 nan 8.240 nan 0.000 0.480 154 G N 1.506 110.206 108.800 -0.167 0.000 2.143 154 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.249 154 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.249 154 G C -0.320 174.489 174.900 -0.152 0.000 0.981 154 G CA 0.012 45.049 45.100 -0.106 0.000 0.665 154 G HN 0.669 nan 8.290 nan 0.000 0.528 155 E N 0.748 120.772 120.200 -0.293 0.000 2.197 155 E HA 0.534 4.884 4.350 -0.000 0.000 0.281 155 E C -0.239 176.194 176.600 -0.278 0.000 0.995 155 E CA -0.259 56.026 56.400 -0.192 0.000 0.808 155 E CB 1.289 30.935 29.700 -0.090 0.000 1.093 155 E HN 0.115 nan 8.360 nan 0.000 0.394 156 T N 1.973 116.508 114.554 -0.031 0.000 2.859 156 T HA 0.384 4.734 4.350 -0.000 0.000 0.281 156 T C -0.419 174.319 174.700 0.063 0.000 1.005 156 T CA -0.557 61.590 62.100 0.078 0.000 1.025 156 T CB 1.334 70.293 68.868 0.152 0.000 0.977 156 T HN 0.295 nan 8.240 nan 0.000 0.458 157 T N 2.993 117.605 114.554 0.097 0.000 3.038 157 T HA 0.320 4.670 4.350 -0.000 0.000 0.344 157 T C 0.079 174.830 174.700 0.086 0.000 1.054 157 T CA -0.576 61.597 62.100 0.122 0.000 1.092 157 T CB 0.820 69.834 68.868 0.243 0.000 1.031 157 T HN 0.525 nan 8.240 nan 0.000 0.482 158 T N 3.489 118.068 114.554 0.042 0.000 2.913 158 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 158 T C 0.128 174.830 174.700 0.004 0.000 1.029 158 T CA -0.239 61.871 62.100 0.016 0.000 1.104 158 T CB 0.660 69.531 68.868 0.005 0.000 0.964 158 T HN 0.573 nan 8.240 nan 0.000 0.532 159 T N 2.708 117.262 114.554 -0.001 0.000 3.097 159 T HA 0.331 4.680 4.350 -0.000 0.000 0.332 159 T C -0.932 173.741 174.700 -0.045 0.000 1.269 159 T CA -0.898 61.179 62.100 -0.038 0.000 1.076 159 T CB 1.924 70.823 68.868 0.052 0.000 1.209 159 T HN 0.534 nan 8.240 nan 0.000 0.474 160 E N 1.007 121.070 120.200 -0.229 0.000 2.264 160 E HA 0.733 5.083 4.350 -0.000 0.000 0.260 160 E C -1.354 174.949 176.600 -0.495 0.000 0.961 160 E CA -0.881 55.430 56.400 -0.149 0.000 0.834 160 E CB 1.947 31.608 29.700 -0.066 0.000 1.230 160 E HN 0.556 nan 8.360 nan 0.000 0.412 161 Y N -0.980 119.382 120.300 0.104 0.000 2.638 161 Y HA 0.338 4.888 4.550 -0.000 0.000 0.335 161 Y C -0.529 175.469 175.900 0.163 0.000 1.155 161 Y CA -0.803 57.393 58.100 0.160 0.000 1.046 161 Y CB 2.229 40.862 38.460 0.288 0.000 1.303 161 Y HN 0.284 nan 8.280 nan 0.000 0.460 162 S N 1.034 116.840 115.700 0.177 0.000 2.541 162 S HA 0.312 4.782 4.470 -0.000 0.000 0.280 162 S C -1.430 172.877 174.600 -0.488 0.000 1.112 162 S CA -0.975 57.164 58.200 -0.100 0.000 0.925 162 S CB 1.641 64.785 63.200 -0.093 0.000 1.067 162 S HN 0.583 nan 8.310 nan 0.000 0.479 163 N N 1.453 119.586 118.700 -0.944 0.000 2.488 163 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 163 N C 0.807 176.112 175.510 -0.341 0.000 1.111 163 N CA -0.196 52.215 53.050 -1.065 0.000 0.974 163 N CB 1.535 39.354 38.487 -1.113 0.000 1.089 163 N HN 0.660 nan 8.380 nan 0.000 0.465 164 A N 4.957 127.644 122.820 -0.222 0.000 1.854 164 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 164 A C 1.888 179.452 177.584 -0.033 0.000 1.192 164 A CA 1.028 53.016 52.037 -0.082 0.000 0.611 164 A CB -0.283 18.685 19.000 -0.054 0.000 0.832 164 A HN 0.816 nan 8.150 nan 0.000 0.442 165 R N -1.679 118.794 120.500 -0.044 0.000 2.249 165 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 165 R C 0.537 176.829 176.300 -0.013 0.000 1.121 165 R CA 0.598 56.684 56.100 -0.022 0.000 0.997 165 R CB -0.712 29.579 30.300 -0.013 0.000 0.867 165 R HN 0.635 nan 8.270 nan 0.000 0.465 166 Y N 0.845 121.090 120.300 -0.091 0.000 2.805 166 Y HA -0.004 4.546 4.550 -0.000 0.000 0.337 166 Y C -0.229 175.649 175.900 -0.035 0.000 1.252 166 Y CA -0.003 58.064 58.100 -0.055 0.000 1.515 166 Y CB 0.550 38.965 38.460 -0.075 0.000 1.305 166 Y HN -0.301 nan 8.280 nan 0.000 0.600 167 V N 5.879 125.223 119.914 -0.949 0.000 2.604 167 V HA 0.258 4.378 4.120 -0.000 0.000 0.305 167 V C -0.561 174.979 176.094 -0.923 0.000 1.043 167 V CA -0.961 60.964 62.300 -0.624 0.000 0.888 167 V CB 1.860 33.481 31.823 -0.337 0.000 0.995 167 V HN 0.790 nan 8.190 nan 0.000 0.429 168 S N 4.261 119.768 115.700 -0.320 0.000 2.404 168 S HA 0.424 4.894 4.470 -0.000 0.000 0.309 168 S C -0.151 174.408 174.600 -0.069 0.000 1.076 168 S CA -0.533 57.625 58.200 -0.070 0.000 1.095 168 S CB 0.313 63.613 63.200 0.167 0.000 0.972 168 S HN 0.687 nan 8.310 nan 0.000 0.484 169 Q N 2.204 121.960 119.800 -0.073 0.000 2.547 169 Q HA 0.478 4.818 4.340 -0.000 0.000 0.181 169 Q C -0.364 175.634 176.000 -0.004 0.000 1.005 169 Q CA -0.582 55.196 55.803 -0.042 0.000 1.005 169 Q CB 0.390 29.097 28.738 -0.051 0.000 1.574 169 Q HN 0.602 nan 8.270 nan 0.000 0.499 170 Q N 1.022 120.820 119.800 -0.004 0.000 2.903 170 Q HA 0.233 4.573 4.340 -0.000 0.000 0.342 170 Q C -0.736 175.263 176.000 -0.002 0.000 0.808 170 Q CA -0.090 55.715 55.803 0.003 0.000 1.004 170 Q CB 0.943 29.684 28.738 0.004 0.000 1.470 170 Q HN 0.794 nan 8.270 nan 0.000 0.387 171 T N -1.976 112.574 114.554 -0.007 0.000 2.893 171 T HA 0.842 5.191 4.350 -0.000 0.000 0.279 171 T C 0.326 175.009 174.700 -0.028 0.000 0.991 171 T CA -0.631 61.463 62.100 -0.010 0.000 0.950 171 T CB 2.067 70.932 68.868 -0.004 0.000 1.223 171 T HN 0.216 nan 8.240 nan 0.000 0.585 172 R N -1.204 119.276 120.500 -0.033 0.000 2.747 172 R HA 0.663 5.003 4.340 -0.000 0.000 0.272 172 R C -0.774 175.500 176.300 -0.045 0.000 1.032 172 R CA -1.076 54.988 56.100 -0.061 0.000 0.896 172 R CB 1.246 31.526 30.300 -0.033 0.000 1.253 172 R HN 0.893 nan 8.270 nan 0.000 0.461 173 A N 1.035 123.818 122.820 -0.062 0.000 2.366 173 A HA 0.091 4.411 4.320 -0.000 0.000 0.250 173 A C 0.219 177.841 177.584 0.063 0.000 1.099 173 A CA -0.192 51.867 52.037 0.036 0.000 0.794 173 A CB 0.035 19.085 19.000 0.084 0.000 1.056 173 A HN 0.616 nan 8.150 nan 0.000 0.499 174 N N 0.710 119.430 118.700 0.034 0.000 2.454 174 N HA 0.074 4.814 4.740 -0.000 0.000 0.260 174 N C -1.647 173.919 175.510 0.093 0.000 1.218 174 N CA -1.181 51.858 53.050 -0.019 0.000 0.904 174 N CB 0.978 39.319 38.487 -0.244 0.000 1.065 174 N HN 0.333 nan 8.380 nan 0.000 0.462 175 P HA 0.059 nan 4.420 nan 0.000 0.249 175 P C -0.720 176.651 177.300 0.118 0.000 1.229 175 P CA 0.344 63.506 63.100 0.102 0.000 0.788 175 P CB 0.427 32.171 31.700 0.074 0.000 1.072 176 N N 0.921 119.705 118.700 0.140 0.000 2.362 176 N HA 0.351 5.090 4.740 -0.000 0.000 0.298 176 N C -2.731 172.925 175.510 0.243 0.000 1.048 176 N CA -2.247 50.898 53.050 0.159 0.000 0.858 176 N CB 0.432 38.999 38.487 0.134 0.000 1.218 176 N HN -0.094 nan 8.380 nan 0.000 0.488 177 P HA -0.044 nan 4.420 nan 0.000 0.264 177 P C -0.486 176.881 177.300 0.111 0.000 1.183 177 P CA 0.239 63.428 63.100 0.148 0.000 0.763 177 P CB 0.176 31.929 31.700 0.088 0.000 0.807 178 Y N 3.111 123.385 120.300 -0.043 0.000 2.379 178 Y HA 0.253 4.803 4.550 -0.000 0.000 0.337 178 Y C 0.250 176.070 175.900 -0.133 0.000 1.238 178 Y CA 1.025 58.940 58.100 -0.309 0.000 1.405 178 Y CB 0.597 38.722 38.460 -0.558 0.000 1.310 178 Y HN 0.264 nan 8.280 nan 0.000 0.569 179 T N 4.497 118.632 114.554 -0.698 0.000 2.881 179 T HA 0.532 4.881 4.350 -0.000 0.000 0.290 179 T C -1.284 173.339 174.700 -0.128 0.000 1.000 179 T CA -0.884 61.075 62.100 -0.235 0.000 0.978 179 T CB 1.027 69.798 68.868 -0.161 0.000 0.997 179 T HN 0.650 nan 8.240 nan 0.000 0.443 180 S N 2.281 118.060 115.700 0.130 0.000 2.588 180 S HA 0.666 5.135 4.470 -0.000 0.000 0.275 180 S C -0.639 174.090 174.600 0.215 0.000 1.130 180 S CA -1.381 56.925 58.200 0.176 0.000 0.855 180 S CB 1.440 64.789 63.200 0.248 0.000 1.116 180 S HN 0.644 nan 8.310 nan 0.000 0.472 181 R N 1.103 121.690 120.500 0.145 0.000 2.585 181 R HA 0.160 4.500 4.340 -0.000 0.000 0.275 181 R C 0.744 177.026 176.300 -0.029 0.000 1.018 181 R CA -0.284 55.877 56.100 0.102 0.000 1.072 181 R CB 0.313 30.656 30.300 0.072 0.000 0.953 181 R HN 0.639 nan 8.270 nan 0.000 0.419 182 R N 1.982 122.251 120.500 -0.386 0.000 2.619 182 R HA -0.105 4.235 4.340 -0.000 0.000 0.268 182 R C -0.167 176.048 176.300 -0.141 0.000 0.990 182 R CA 0.424 56.131 56.100 -0.655 0.000 1.092 182 R CB 0.514 30.199 30.300 -1.025 0.000 0.935 182 R HN 0.610 nan 8.270 nan 0.000 0.415 183 S N 2.939 118.649 115.700 0.016 0.000 2.516 183 S HA 0.029 4.498 4.470 -0.000 0.000 0.282 183 S C 1.205 175.810 174.600 0.008 0.000 1.286 183 S CA -0.294 57.922 58.200 0.027 0.000 1.066 183 S CB 0.827 64.050 63.200 0.040 0.000 0.884 183 S HN 0.556 nan 8.310 nan 0.000 0.491 184 V N 3.415 123.334 119.914 0.009 0.000 3.649 184 V HA 0.513 4.633 4.120 -0.000 0.000 0.275 184 V C 0.952 177.056 176.094 0.017 0.000 1.281 184 V CA 0.335 62.641 62.300 0.009 0.000 1.143 184 V CB -1.278 30.551 31.823 0.010 0.000 0.892 184 V HN 0.920 nan 8.190 nan 0.000 0.441 185 A N 1.620 124.453 122.820 0.022 0.000 2.346 185 A HA 0.626 4.945 4.320 -0.000 0.000 0.252 185 A C 0.699 178.299 177.584 0.026 0.000 1.089 185 A CA 0.433 52.484 52.037 0.025 0.000 0.797 185 A CB 0.138 19.155 19.000 0.029 0.000 1.047 185 A HN 1.047 nan 8.150 nan 0.000 0.494 186 S N 0.084 115.799 115.700 0.026 0.000 2.438 186 S HA 0.636 5.106 4.470 -0.000 0.000 0.293 186 S C -0.627 173.991 174.600 0.029 0.000 1.141 186 S CA -0.406 57.808 58.200 0.023 0.000 1.080 186 S CB 0.426 63.637 63.200 0.019 0.000 0.978 186 S HN 0.402 nan 8.310 nan 0.000 0.479 187 I N 3.480 124.065 120.570 0.026 0.000 2.436 187 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 187 I C 0.726 176.834 176.117 -0.014 0.000 1.010 187 I CA -0.535 60.784 61.300 0.032 0.000 1.098 187 I CB 2.064 40.092 38.000 0.047 0.000 1.266 187 I HN 0.560 nan 8.210 nan 0.000 0.434 188 V N 4.197 124.071 119.914 -0.067 0.000 2.725 188 V HA 0.476 4.596 4.120 -0.000 0.000 0.247 188 V C 1.045 176.920 176.094 -0.364 0.000 1.058 188 V CA 1.106 63.245 62.300 -0.268 0.000 1.080 188 V CB -0.643 30.874 31.823 -0.510 0.000 0.713 188 V HN 0.927 nan 8.190 nan 0.000 0.465 189 G N -0.841 107.834 108.800 -0.209 0.000 2.340 189 G HA2 0.385 4.345 3.960 -0.000 0.000 0.299 189 G HA3 0.385 4.345 3.960 -0.000 0.000 0.299 189 G C -1.138 173.905 174.900 0.238 0.000 1.291 189 G CA -0.177 44.907 45.100 -0.026 0.000 0.841 189 G HN -0.069 nan 8.290 nan 0.000 0.500 190 T N 1.511 116.222 114.554 0.262 0.000 2.728 190 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 190 T C 0.379 175.214 174.700 0.224 0.000 0.940 190 T CA -0.205 62.024 62.100 0.214 0.000 1.013 190 T CB 0.972 69.940 68.868 0.166 0.000 0.912 190 T HN 0.414 nan 8.240 nan 0.000 0.484 191 L N 3.934 125.220 121.223 0.106 0.000 2.360 191 L HA 0.541 4.880 4.340 -0.000 0.000 0.276 191 L C -0.107 176.722 176.870 -0.068 0.000 1.121 191 L CA -0.335 54.477 54.840 -0.047 0.000 0.845 191 L CB 0.738 42.748 42.059 -0.081 0.000 1.143 191 L HN 0.379 nan 8.230 nan 0.000 0.452 192 V N 4.491 124.332 119.914 -0.121 0.000 3.087 192 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 192 V C -0.580 175.411 176.094 -0.171 0.000 1.187 192 V CA -0.749 61.443 62.300 -0.181 0.000 0.999 192 V CB 2.966 34.587 31.823 -0.335 0.000 1.049 192 V HN 0.771 nan 8.190 nan 0.000 0.431 193 R N 4.403 124.808 120.500 -0.158 0.000 2.368 193 R HA 0.593 4.933 4.340 -0.000 0.000 0.302 193 R C -0.585 175.636 176.300 -0.131 0.000 1.002 193 R CA -0.711 55.322 56.100 -0.111 0.000 0.929 193 R CB 1.185 31.444 30.300 -0.068 0.000 1.073 193 R HN 0.602 nan 8.270 nan 0.000 0.464 194 M N 2.418 121.959 119.600 -0.098 0.000 2.291 194 M HA 0.247 4.727 4.480 -0.000 0.000 0.324 194 M C 0.273 176.526 176.300 -0.078 0.000 1.148 194 M CA 0.008 55.248 55.300 -0.101 0.000 1.104 194 M CB 0.865 33.423 32.600 -0.071 0.000 1.483 194 M HN 0.884 nan 8.290 nan 0.000 0.467 195 A N 2.509 125.272 122.820 -0.096 0.000 1.900 195 A HA -0.081 4.238 4.320 -0.000 0.000 0.251 195 A C -2.197 175.299 177.584 -0.147 0.000 1.334 195 A CA -0.287 51.679 52.037 -0.117 0.000 0.728 195 A CB -2.013 16.937 19.000 -0.083 0.000 1.197 195 A HN 0.556 nan 8.150 nan 0.000 0.278 196 P HA 0.461 nan 4.420 nan 0.000 0.277 196 P C 0.039 177.294 177.300 -0.074 0.000 1.271 196 P CA -0.483 62.532 63.100 -0.142 0.000 0.795 196 P CB 0.786 32.409 31.700 -0.128 0.000 1.101 197 V N 1.004 120.879 119.914 -0.064 0.000 2.446 197 V HA 0.084 4.204 4.120 -0.000 0.000 0.276 197 V C 0.506 176.566 176.094 -0.057 0.000 1.030 197 V CA 0.288 62.462 62.300 -0.210 0.000 1.033 197 V CB 0.567 32.090 31.823 -0.500 0.000 0.993 197 V HN 0.213 nan 8.190 nan 0.000 0.477 198 V N 4.393 124.230 119.914 -0.128 0.000 2.656 198 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 198 V C 0.782 176.807 176.094 -0.115 0.000 1.051 198 V CA -0.546 61.705 62.300 -0.081 0.000 0.893 198 V CB 1.918 33.516 31.823 -0.375 0.000 0.999 198 V HN 0.909 nan 8.190 nan 0.000 0.426 199 G N 2.045 110.823 108.800 -0.037 0.000 2.562 199 G HA2 0.346 4.306 3.960 -0.000 0.000 0.233 199 G HA3 0.346 4.306 3.960 -0.000 0.000 0.233 199 G C 1.064 175.917 174.900 -0.078 0.000 1.266 199 G CA 0.365 45.430 45.100 -0.058 0.000 0.852 199 G HN 1.137 nan 8.290 nan 0.000 0.581 200 A N 0.520 123.295 122.820 -0.075 0.000 1.855 200 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 200 A C 2.554 180.125 177.584 -0.022 0.000 1.191 200 A CA 1.905 53.914 52.037 -0.047 0.000 0.613 200 A CB -0.831 18.145 19.000 -0.041 0.000 0.829 200 A HN 0.721 nan 8.150 nan 0.000 0.442 201 c N -1.213 117.338 118.600 -0.082 0.000 2.410 201 c HA -0.084 4.486 4.570 -0.000 0.000 0.281 201 c C 2.579 176.654 174.090 -0.026 0.000 1.318 201 c CA 1.451 57.732 56.329 -0.079 0.000 1.776 201 c CB -1.472 40.836 42.510 -0.337 0.000 1.942 201 c HN 0.726 nan 8.230 nan 0.000 0.508 202 M N 0.991 120.582 119.600 -0.016 0.000 2.102 202 M HA 0.123 4.603 4.480 -0.000 0.000 0.240 202 M C 2.500 178.796 176.300 -0.007 0.000 1.170 202 M CA 1.811 57.110 55.300 -0.001 0.000 1.121 202 M CB -0.671 31.930 32.600 0.003 0.000 1.180 202 M HN 0.177 nan 8.290 nan 0.000 0.436 203 A N 0.843 123.600 122.820 -0.104 0.000 1.984 203 A HA -0.310 4.010 4.320 -0.000 0.000 0.224 203 A C 2.159 179.826 177.584 0.137 0.000 1.256 203 A CA 2.354 54.381 52.037 -0.017 0.000 0.679 203 A CB -1.086 17.867 19.000 -0.079 0.000 0.829 203 A HN 0.601 nan 8.150 nan 0.000 0.483 204 R N -1.080 119.485 120.500 0.110 0.000 2.062 204 R HA -0.093 4.246 4.340 -0.000 0.000 0.231 204 R C 2.424 178.834 176.300 0.183 0.000 1.136 204 R CA 1.659 57.875 56.100 0.192 0.000 0.948 204 R CB -0.730 29.730 30.300 0.267 0.000 0.845 204 R HN 0.802 nan 8.270 nan 0.000 0.430 205 Q N -0.114 119.684 119.800 -0.005 0.000 2.181 205 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 205 Q C 2.019 177.990 176.000 -0.048 0.000 0.980 205 Q CA 1.593 57.249 55.803 -0.244 0.000 0.862 205 Q CB -0.116 28.370 28.738 -0.420 0.000 0.905 205 Q HN 0.328 nan 8.270 nan 0.000 0.429 206 A N 1.356 124.240 122.820 0.107 0.000 1.841 206 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 206 A C 0.824 178.521 177.584 0.187 0.000 1.195 206 A CA 0.648 52.802 52.037 0.195 0.000 0.611 206 A CB -0.308 18.970 19.000 0.464 0.000 0.835 206 A HN 0.214 nan 8.150 nan 0.000 0.443 207 E N 1.028 121.371 120.200 0.238 0.000 2.568 207 E HA 0.199 4.549 4.350 -0.000 0.000 0.262 207 E C 0.220 176.922 176.600 0.169 0.000 0.961 207 E CA 0.937 57.463 56.400 0.209 0.000 0.945 207 E CB 0.210 30.035 29.700 0.209 0.000 0.924 207 E HN 0.596 nan 8.360 nan 0.000 0.467 208 S N -0.135 115.647 115.700 0.135 0.000 2.929 208 S HA 0.253 4.723 4.470 -0.000 0.000 0.311 208 S C -0.303 174.348 174.600 0.086 0.000 1.213 208 S CA -0.656 57.610 58.200 0.110 0.000 0.908 208 S CB 0.511 63.758 63.200 0.078 0.000 1.287 208 S HN 0.406 nan 8.310 nan 0.000 0.594 209 S N 1.394 117.132 115.700 0.062 0.000 3.944 209 S HA 0.364 4.834 4.470 -0.000 0.000 0.215 209 S C -0.292 174.333 174.600 0.041 0.000 1.220 209 S CA -0.299 57.930 58.200 0.048 0.000 0.950 209 S CB -1.113 62.107 63.200 0.033 0.000 1.615 209 S HN 0.539 nan 8.310 nan 0.000 0.466 222 A N 3.501 126.337 122.820 0.026 0.000 2.286 222 A HA 0.631 4.951 4.320 -0.000 0.000 0.286 222 A C 0.361 177.961 177.584 0.028 0.000 1.097 222 A CA -0.396 51.657 52.037 0.027 0.000 0.821 222 A CB 0.687 19.695 19.000 0.013 0.000 1.076 222 A HN 0.645 nan 8.150 nan 0.000 0.490 223 M N 2.127 121.749 119.600 0.036 0.000 2.217 223 M HA 0.291 4.771 4.480 -0.000 0.000 0.354 223 M C -0.937 175.367 176.300 0.007 0.000 1.225 223 M CA -0.143 55.178 55.300 0.035 0.000 1.137 223 M CB 0.527 33.162 32.600 0.058 0.000 1.576 223 M HN 0.369 nan 8.290 nan 0.000 0.461 224 V N 7.400 127.312 119.914 -0.003 0.000 2.356 224 V HA 0.183 4.302 4.120 -0.000 0.000 0.258 224 V C 0.027 176.091 176.094 -0.050 0.000 1.065 224 V CA -0.170 62.114 62.300 -0.026 0.000 0.935 224 V CB -0.068 31.742 31.823 -0.022 0.000 1.061 224 V HN 0.710 nan 8.190 nan 0.000 0.484 225 L N 5.893 127.071 121.223 -0.076 0.000 2.275 225 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 225 L C -0.123 176.637 176.870 -0.183 0.000 1.046 225 L CA -0.240 54.528 54.840 -0.119 0.000 0.805 225 L CB 1.701 43.688 42.059 -0.121 0.000 1.193 225 L HN 0.337 nan 8.230 nan 0.000 0.426 226 V N 2.697 122.502 119.914 -0.183 0.000 3.046 226 V HA 0.374 4.494 4.120 -0.000 0.000 0.316 226 V C -0.978 174.996 176.094 -0.199 0.000 1.104 226 V CA -0.595 61.594 62.300 -0.185 0.000 1.006 226 V CB 2.587 34.369 31.823 -0.069 0.000 1.058 226 V HN 0.352 nan 8.190 nan 0.000 0.440 227 Y N 3.368 123.700 120.300 0.053 0.000 2.556 227 Y HA 0.207 4.757 4.550 -0.000 0.000 0.352 227 Y C 0.800 176.785 175.900 0.142 0.000 1.006 227 Y CA -0.482 57.668 58.100 0.083 0.000 1.277 227 Y CB -0.072 38.434 38.460 0.076 0.000 1.136 227 Y HN 0.652 nan 8.280 nan 0.000 0.523 228 Y N 1.998 122.375 120.300 0.127 0.000 2.173 228 Y HA -0.336 4.213 4.550 -0.000 0.000 0.282 228 Y C 1.709 177.639 175.900 0.050 0.000 1.192 228 Y CA 2.082 60.206 58.100 0.039 0.000 1.176 228 Y CB -0.150 38.301 38.460 -0.015 0.000 0.969 228 Y HN 0.603 nan 8.280 nan 0.000 0.519 229 E N -0.691 119.639 120.200 0.216 0.000 2.153 229 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 229 E C 2.339 179.012 176.600 0.122 0.000 0.988 229 E CA 1.648 58.104 56.400 0.093 0.000 0.811 229 E CB -0.327 29.408 29.700 0.059 0.000 0.746 229 E HN 0.526 nan 8.360 nan 0.000 0.466 230 S N -0.117 115.703 115.700 0.200 0.000 2.489 230 S HA -0.076 4.393 4.470 -0.000 0.000 0.228 230 S C 1.747 176.472 174.600 0.208 0.000 0.995 230 S CA 0.910 59.250 58.200 0.233 0.000 0.934 230 S CB -0.247 63.131 63.200 0.296 0.000 0.771 230 S HN 0.391 nan 8.310 nan 0.000 0.522 231 I N -1.830 118.840 120.570 0.168 0.000 4.323 231 I HA 0.612 4.782 4.170 -0.000 0.000 0.328 231 I C 1.931 178.079 176.117 0.052 0.000 1.310 231 I CA -0.019 61.354 61.300 0.121 0.000 1.186 231 I CB -0.584 37.510 38.000 0.155 0.000 1.130 231 I HN 0.099 nan 8.210 nan 0.000 0.411 232 A N -0.251 122.594 122.820 0.041 0.000 2.121 232 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 232 A C 0.469 177.939 177.584 -0.189 0.000 1.154 232 A CA 1.245 53.218 52.037 -0.107 0.000 0.679 232 A CB -0.669 18.132 19.000 -0.332 0.000 0.795 232 A HN 0.432 nan 8.150 nan 0.000 0.458 233 Y N -1.337 118.847 120.300 -0.193 0.000 2.499 233 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 233 Y C 0.886 176.541 175.900 -0.409 0.000 0.987 233 Y CA -1.180 56.776 58.100 -0.240 0.000 1.044 233 Y CB 1.672 40.002 38.460 -0.217 0.000 1.245 233 Y HN 0.070 nan 8.280 nan 0.000 0.461 234 S N 1.733 117.377 115.700 -0.093 0.000 2.650 234 S HA 0.323 4.793 4.470 -0.000 0.000 0.251 234 S C -0.773 173.482 174.600 -0.575 0.000 1.325 234 S CA 0.033 58.079 58.200 -0.256 0.000 0.967 234 S CB 0.189 63.359 63.200 -0.050 0.000 1.000 234 S HN 0.402 nan 8.310 nan 0.000 0.584 235 F N 0.000 119.977 119.950 0.045 0.000 2.286 235 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 235 F CA 0.000 58.013 58.000 0.021 0.000 1.383 235 F CB 0.000 39.013 39.000 0.022 0.000 1.145 235 F HN 0.000 nan 8.300 nan 0.000 0.574